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 2iuv_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 0.000 176.463 176.600 -0.228 0.000 1.382 71 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 71 E CB 0.000 29.724 29.700 0.041 0.000 0.812 72 V N 1.600 121.238 119.914 -0.460 0.000 2.867 72 V HA -0.152 3.967 4.120 -0.002 0.000 0.260 72 V C 1.167 177.204 176.094 -0.095 0.000 1.099 72 V CA 2.282 64.195 62.300 -0.646 0.000 1.122 72 V CB -0.454 31.059 31.823 -0.518 0.000 0.708 72 V HN 0.596 nan 8.190 nan 0.000 0.490 73 N N 0.073 118.747 118.700 -0.044 0.000 2.398 73 N HA 0.061 4.800 4.740 -0.002 0.000 0.188 73 N C 0.562 176.115 175.510 0.073 0.000 1.122 73 N CA 0.420 53.486 53.050 0.027 0.000 0.866 73 N CB 0.234 38.722 38.487 0.002 0.000 0.970 73 N HN 0.401 nan 8.380 nan 0.000 0.462 74 S N -0.522 115.248 115.700 0.117 0.000 2.508 74 S HA 0.172 4.641 4.470 -0.002 0.000 0.284 74 S C 1.412 176.160 174.600 0.247 0.000 1.192 74 S CA -0.697 57.594 58.200 0.151 0.000 1.070 74 S CB 0.645 63.934 63.200 0.148 0.000 1.004 74 S HN 0.295 nan 8.310 nan 0.000 0.493 75 c N 2.909 121.609 118.600 0.168 0.000 2.419 75 c HA -0.024 4.545 4.570 -0.002 0.000 0.281 75 c C 1.822 176.029 174.090 0.195 0.000 1.336 75 c CA 0.368 56.795 56.329 0.162 0.000 1.770 75 c CB -1.135 41.422 42.510 0.078 0.000 1.929 75 c HN 0.810 nan 8.230 nan 0.000 0.509 76 D N -1.117 119.390 120.400 0.179 0.000 2.355 76 D HA 0.025 4.664 4.640 -0.002 0.000 0.218 76 D C 0.522 176.941 176.300 0.198 0.000 1.004 76 D CA 0.045 54.140 54.000 0.159 0.000 0.880 76 D CB -0.360 40.516 40.800 0.127 0.000 0.911 76 D HN 0.642 nan 8.370 nan 0.000 0.528 77 Y N 1.789 122.145 120.300 0.092 0.000 2.712 77 Y HA -0.164 4.385 4.550 -0.002 0.000 0.333 77 Y C 1.806 177.669 175.900 -0.062 0.000 1.225 77 Y CA -0.577 57.524 58.100 0.002 0.000 1.499 77 Y CB 0.567 38.942 38.460 -0.142 0.000 1.288 77 Y HN 0.108 nan 8.280 nan 0.000 0.575 78 W N 5.663 126.541 121.300 -0.704 0.000 2.374 78 W HA -0.170 4.488 4.660 -0.003 0.000 0.288 78 W C 0.916 177.207 176.519 -0.379 0.000 1.218 78 W CA 1.324 58.402 57.345 -0.445 0.000 1.245 78 W CB -0.521 28.687 29.460 -0.420 0.000 1.126 78 W HN 0.614 nan 8.180 nan 0.000 0.545 79 R N -0.206 119.295 120.500 -1.665 0.000 2.235 79 R HA -0.085 4.254 4.340 -0.002 0.000 0.213 79 R C 1.133 177.243 176.300 -0.318 0.000 1.059 79 R CA 0.911 56.234 56.100 -1.296 0.000 0.997 79 R CB -0.403 29.105 30.300 -1.320 0.000 0.884 79 R HN 0.192 nan 8.270 nan 0.000 0.462 80 H N -0.802 118.201 119.070 -0.111 0.000 2.568 80 H HA 0.046 4.601 4.556 -0.002 0.000 0.302 80 H C 1.610 176.965 175.328 0.045 0.000 1.065 80 H CA -0.604 55.497 56.048 0.088 0.000 1.140 80 H CB -0.370 29.453 29.762 0.101 0.000 1.474 80 H HN 0.344 nan 8.280 nan 0.000 0.545 81 c N -0.971 117.731 118.600 0.171 0.000 2.456 81 c HA 0.405 4.974 4.570 -0.002 0.000 0.279 81 c C 1.790 175.877 174.090 -0.005 0.000 1.427 81 c CA 0.367 56.755 56.329 0.097 0.000 1.778 81 c CB -0.795 41.794 42.510 0.131 0.000 1.842 81 c HN 0.471 nan 8.230 nan 0.000 0.531 82 A N 0.262 122.984 122.820 -0.165 0.000 2.705 82 A HA 0.602 4.921 4.320 -0.002 0.000 0.294 82 A C -0.062 177.043 177.584 -0.798 0.000 1.039 82 A CA -0.072 51.713 52.037 -0.420 0.000 1.005 82 A CB -0.118 18.696 19.000 -0.311 0.000 1.192 82 A HN 0.318 nan 8.150 nan 0.000 0.513 83 V N 1.473 121.056 119.914 -0.551 0.000 2.461 83 V HA 0.260 4.379 4.120 -0.002 0.000 0.275 83 V C -0.480 175.442 176.094 -0.285 0.000 1.047 83 V CA -0.135 61.908 62.300 -0.428 0.000 0.955 83 V CB 1.314 33.012 31.823 -0.208 0.000 0.988 83 V HN 0.525 nan 8.190 nan 0.000 0.471 84 D N 3.836 124.066 120.400 -0.284 0.000 2.461 84 D HA 0.653 5.292 4.640 -0.002 0.000 0.240 84 D C 0.101 176.223 176.300 -0.297 0.000 1.094 84 D CA 0.671 54.507 54.000 -0.273 0.000 0.868 84 D CB 1.032 41.657 40.800 -0.292 0.000 1.062 84 D HN 0.832 nan 8.370 nan 0.000 0.530 85 G N 1.660 110.283 108.800 -0.295 0.000 2.350 85 G HA2 0.140 4.099 3.960 -0.002 0.000 0.282 85 G HA3 0.140 4.099 3.960 -0.002 0.000 0.282 85 G C -1.399 173.328 174.900 -0.289 0.000 1.314 85 G CA -1.036 43.881 45.100 -0.304 0.000 0.915 85 G HN 0.216 nan 8.290 nan 0.000 0.499 86 F N 0.773 120.830 119.950 0.178 0.000 2.404 86 F HA 0.578 5.104 4.527 -0.001 0.000 0.345 86 F C 1.084 176.849 175.800 -0.059 0.000 1.110 86 F CA -0.782 57.219 58.000 0.001 0.000 1.130 86 F CB 1.373 40.321 39.000 -0.086 0.000 1.129 86 F HN 0.179 nan 8.300 nan 0.000 0.500 87 L N 3.300 124.565 121.223 0.069 0.000 2.418 87 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 87 L C 0.834 177.692 176.870 -0.020 0.000 1.135 87 L CA -0.430 54.383 54.840 -0.046 0.000 0.870 87 L CB 0.485 42.471 42.059 -0.121 0.000 1.154 87 L HN 0.942 nan 8.230 nan 0.000 0.462 88 c N 0.557 119.146 118.600 -0.019 0.000 2.410 88 c HA -0.161 4.408 4.570 -0.002 0.000 0.281 88 c C 2.826 176.908 174.090 -0.015 0.000 1.318 88 c CA 1.211 57.527 56.329 -0.022 0.000 1.776 88 c CB -0.912 41.606 42.510 0.013 0.000 1.942 88 c HN 1.046 nan 8.230 nan 0.000 0.508 89 S N -0.927 114.770 115.700 -0.006 0.000 2.442 89 S HA -0.153 4.316 4.470 -0.002 0.000 0.236 89 S C 1.291 175.882 174.600 -0.015 0.000 1.007 89 S CA 1.663 59.860 58.200 -0.005 0.000 0.965 89 S CB -0.779 62.425 63.200 0.006 0.000 0.773 89 S HN 0.707 nan 8.310 nan 0.000 0.504 90 c N 0.355 118.943 118.600 -0.021 0.000 2.697 90 c HA 0.397 4.966 4.570 -0.002 0.000 0.267 90 c C 1.545 175.607 174.090 -0.047 0.000 1.278 90 c CA -0.641 55.672 56.329 -0.027 0.000 1.708 90 c CB -1.619 40.881 42.510 -0.017 0.000 1.860 90 c HN 0.688 nan 8.230 nan 0.000 0.589 91 c N 0.576 119.145 118.600 -0.053 0.000 2.994 91 c HA 0.498 5.066 4.570 -0.002 0.000 0.284 91 c C 1.827 175.913 174.090 -0.006 0.000 1.404 91 c CA 0.385 56.671 56.329 -0.072 0.000 1.775 91 c CB -1.397 41.009 42.510 -0.173 0.000 2.458 91 c HN 0.766 nan 8.230 nan 0.000 0.593 92 G N 0.723 109.520 108.800 -0.006 0.000 2.175 92 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.244 92 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.244 92 G C 0.337 175.244 174.900 0.011 0.000 0.982 92 G CA 0.187 45.290 45.100 0.006 0.000 0.641 92 G HN 0.799 nan 8.290 nan 0.000 0.527 93 G N -1.185 107.622 108.800 0.011 0.000 3.119 93 G HA2 0.939 4.898 3.960 -0.002 0.000 0.206 93 G HA3 0.939 4.898 3.960 -0.002 0.000 0.206 93 G C 0.139 175.041 174.900 0.004 0.000 1.313 93 G CA 0.896 46.003 45.100 0.012 0.000 1.010 93 G HN 1.412 nan 8.290 nan 0.000 0.578 94 T N -4.716 109.843 114.554 0.007 0.000 2.742 94 T HA 0.456 4.805 4.350 -0.002 0.000 0.282 94 T C 1.549 176.262 174.700 0.022 0.000 1.025 94 T CA 0.719 62.823 62.100 0.006 0.000 1.020 94 T CB 0.965 69.832 68.868 -0.001 0.000 1.317 94 T HN 0.863 nan 8.240 nan 0.000 0.538 95 T N -1.455 113.118 114.554 0.032 0.000 2.929 95 T HA -0.034 4.315 4.350 -0.002 0.000 0.271 95 T C 1.486 176.209 174.700 0.039 0.000 1.085 95 T CA 1.653 63.792 62.100 0.066 0.000 1.125 95 T CB -1.024 67.897 68.868 0.088 0.000 0.874 95 T HN 1.027 nan 8.240 nan 0.000 0.494 96 T N -0.869 113.693 114.554 0.014 0.000 3.170 96 T HA 0.346 4.695 4.350 -0.002 0.000 0.288 96 T C 0.252 174.945 174.700 -0.011 0.000 0.992 96 T CA -0.066 62.030 62.100 -0.006 0.000 0.909 96 T CB 0.185 69.042 68.868 -0.018 0.000 1.133 96 T HN 0.569 nan 8.240 nan 0.000 0.530 97 T N -0.547 114.008 114.554 0.001 0.000 2.921 97 T HA 0.579 4.928 4.350 -0.002 0.000 0.297 97 T C -0.085 174.624 174.700 0.015 0.000 1.013 97 T CA -0.665 61.435 62.100 0.000 0.000 0.990 97 T CB 0.719 69.586 68.868 -0.003 0.000 1.023 97 T HN 0.224 nan 8.240 nan 0.000 0.447 98 c N 4.406 123.017 118.600 0.018 0.000 2.676 98 c HA 0.393 4.962 4.570 -0.002 0.000 0.416 98 c C -1.720 172.392 174.090 0.036 0.000 1.299 98 c CA -0.514 55.839 56.329 0.039 0.000 2.048 98 c CB -0.363 42.169 42.510 0.036 0.000 2.713 98 c HN 0.708 nan 8.230 nan 0.000 0.624 99 P HA 0.117 nan 4.420 nan 0.000 0.268 99 P C -2.476 174.828 177.300 0.006 0.000 1.208 99 P CA -0.516 62.618 63.100 0.057 0.000 0.777 99 P CB -0.248 31.547 31.700 0.159 0.000 0.875 100 P HA 0.012 nan 4.420 nan 0.000 0.262 100 P C 0.948 178.209 177.300 -0.065 0.000 1.182 100 P CA 1.534 64.616 63.100 -0.031 0.000 0.761 100 P CB -0.054 31.630 31.700 -0.026 0.000 0.795 101 G N 1.837 110.599 108.800 -0.063 0.000 2.179 101 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.260 101 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.260 101 G C 0.177 175.006 174.900 -0.118 0.000 0.977 101 G CA 0.252 45.302 45.100 -0.084 0.000 0.641 101 G HN 0.803 nan 8.290 nan 0.000 0.533 102 S N -0.549 115.084 115.700 -0.112 0.000 2.537 102 S HA 0.794 5.263 4.470 -0.002 0.000 0.301 102 S C -0.313 174.275 174.600 -0.021 0.000 1.092 102 S CA 0.062 58.202 58.200 -0.099 0.000 1.048 102 S CB 2.492 65.615 63.200 -0.127 0.000 1.053 102 S HN 0.507 nan 8.310 nan 0.000 0.501 103 T N 4.039 118.596 114.554 0.004 0.000 2.794 103 T HA 0.545 4.894 4.350 -0.002 0.000 0.280 103 T C -2.749 171.986 174.700 0.059 0.000 0.987 103 T CA -1.312 60.804 62.100 0.026 0.000 0.993 103 T CB 1.277 70.162 68.868 0.029 0.000 0.939 103 T HN 0.456 nan 8.240 nan 0.000 0.449 104 P HA 0.156 nan 4.420 nan 0.000 0.271 104 P C -0.283 177.091 177.300 0.123 0.000 1.216 104 P CA -0.482 62.661 63.100 0.072 0.000 0.776 104 P CB 0.346 32.048 31.700 0.003 0.000 0.881 105 S N 3.068 118.893 115.700 0.208 0.000 2.545 105 S HA 0.281 4.750 4.470 -0.002 0.000 0.275 105 S C -1.605 173.184 174.600 0.314 0.000 1.299 105 S CA -0.983 57.375 58.200 0.263 0.000 1.048 105 S CB 0.430 63.823 63.200 0.322 0.000 0.938 105 S HN 0.356 nan 8.310 nan 0.000 0.496 106 P HA 0.162 nan 4.420 nan 0.000 0.236 106 P C 0.347 177.791 177.300 0.240 0.000 1.177 106 P CA 0.322 63.549 63.100 0.212 0.000 0.773 106 P CB -0.299 31.490 31.700 0.148 0.000 0.878 107 I N -3.261 117.452 120.570 0.238 0.000 2.957 107 I HA 0.759 4.928 4.170 -0.002 0.000 0.310 107 I C -0.359 175.675 176.117 -0.139 0.000 1.063 107 I CA -1.214 60.158 61.300 0.120 0.000 1.033 107 I CB 2.378 40.584 38.000 0.344 0.000 1.230 107 I HN -0.203 nan 8.210 nan 0.000 0.447 111 G N 1.992 110.926 108.800 0.223 0.000 2.569 111 G HA2 0.757 4.716 3.960 -0.002 0.000 0.300 111 G HA3 0.757 4.716 3.960 -0.002 0.000 0.300 111 G C -1.390 173.613 174.900 0.172 0.000 1.269 111 G CA -0.815 44.454 45.100 0.281 0.000 0.959 111 G HN 0.629 nan 8.290 nan 0.000 0.478 112 T N 0.239 114.890 114.554 0.161 0.000 2.791 112 T HA 0.485 4.834 4.350 -0.002 0.000 0.288 112 T C -0.712 174.105 174.700 0.194 0.000 0.999 112 T CA -0.155 62.036 62.100 0.152 0.000 0.952 112 T CB 0.558 69.492 68.868 0.109 0.000 0.938 112 T HN 0.594 nan 8.240 nan 0.000 0.444 113 c N 2.789 121.548 118.600 0.265 0.000 2.455 113 c HA 0.492 5.061 4.570 -0.002 0.000 0.320 113 c C 0.121 174.474 174.090 0.439 0.000 1.226 113 c CA -1.033 55.502 56.329 0.344 0.000 1.569 113 c CB 0.353 43.065 42.510 0.336 0.000 2.200 113 c HN 1.003 nan 8.230 nan 0.000 0.491 114 H N 2.410 121.627 119.070 0.245 0.000 2.620 114 H HA 0.300 4.856 4.556 -0.001 0.000 0.313 114 H C 0.140 175.451 175.328 -0.029 0.000 1.075 114 H CA 0.493 56.598 56.048 0.096 0.000 1.397 114 H CB 0.493 30.267 29.762 0.020 0.000 1.446 114 H HN 0.641 nan 8.280 nan 0.000 0.493 115 N N 6.477 124.690 118.700 -0.812 0.000 2.420 115 N HA 0.118 4.857 4.740 -0.002 0.000 0.249 115 N C -2.060 172.887 175.510 -0.938 0.000 1.033 115 N CA -2.407 49.835 53.050 -1.347 0.000 0.944 115 N CB 1.308 38.895 38.487 -1.500 0.000 1.113 115 N HN 0.489 nan 8.380 nan 0.000 0.502 116 P HA -0.012 nan 4.420 nan 0.000 0.241 116 P C 0.551 177.614 177.300 -0.397 0.000 1.191 116 P CA 0.812 63.682 63.100 -0.383 0.000 0.771 116 P CB 0.342 31.873 31.700 -0.281 0.000 0.929 117 H N 1.067 119.947 119.070 -0.316 0.000 2.372 117 H HA -0.036 4.519 4.556 -0.001 0.000 0.301 117 H C 1.255 176.478 175.328 -0.174 0.000 1.065 117 H CA 1.835 57.762 56.048 -0.203 0.000 1.364 117 H CB -0.323 29.320 29.762 -0.198 0.000 1.406 117 H HN 0.337 nan 8.280 nan 0.000 0.521 118 D N -1.518 118.803 120.400 -0.132 0.000 2.433 118 D HA 0.099 4.738 4.640 -0.002 0.000 0.211 118 D C 1.539 177.755 176.300 -0.140 0.000 1.114 118 D CA 0.576 54.517 54.000 -0.099 0.000 0.837 118 D CB 0.155 40.920 40.800 -0.058 0.000 0.984 118 D HN 0.347 nan 8.370 nan 0.000 0.505 119 G N 0.585 109.243 108.800 -0.236 0.000 2.168 119 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.263 119 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.263 119 G C 0.105 174.831 174.900 -0.290 0.000 0.977 119 G CA 0.523 45.504 45.100 -0.197 0.000 0.659 119 G HN 0.487 nan 8.290 nan 0.000 0.533 120 K N 0.177 120.341 120.400 -0.393 0.000 2.118 120 K HA 0.531 4.850 4.320 -0.002 0.000 0.254 120 K C -1.016 175.313 176.600 -0.451 0.000 0.961 120 K CA -0.953 55.114 56.287 -0.366 0.000 0.876 120 K CB 1.020 33.295 32.500 -0.374 0.000 1.077 120 K HN 0.028 nan 8.250 nan 0.000 0.440 121 D N 0.850 121.049 120.400 -0.335 0.000 2.177 121 D HA 0.294 4.933 4.640 -0.002 0.000 0.247 121 D C -1.113 175.007 176.300 -0.298 0.000 1.063 121 D CA 0.037 53.951 54.000 -0.143 0.000 0.867 121 D CB 0.663 41.465 40.800 0.003 0.000 1.168 121 D HN 0.235 nan 8.370 nan 0.000 0.445 122 Y N 0.391 120.757 120.300 0.110 0.000 2.499 122 Y HA 0.401 4.950 4.550 -0.002 0.000 0.347 122 Y C -0.065 175.899 175.900 0.108 0.000 0.987 122 Y CA -1.037 57.143 58.100 0.133 0.000 1.044 122 Y CB 1.355 39.972 38.460 0.263 0.000 1.245 122 Y HN 0.095 nan 8.280 nan 0.000 0.461 123 L N 4.741 126.087 121.223 0.206 0.000 2.319 123 L HA 0.295 4.634 4.340 -0.002 0.000 0.280 123 L C -0.756 176.142 176.870 0.048 0.000 1.099 123 L CA -0.133 54.769 54.840 0.102 0.000 0.828 123 L CB 0.192 42.283 42.059 0.053 0.000 1.150 123 L HN 0.397 nan 8.230 nan 0.000 0.442 124 I N 2.414 122.948 120.570 -0.060 0.000 2.433 124 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 124 I C 0.112 175.967 176.117 -0.436 0.000 1.001 124 I CA -0.209 60.914 61.300 -0.294 0.000 1.119 124 I CB 1.735 39.453 38.000 -0.470 0.000 1.289 124 I HN 0.436 nan 8.210 nan 0.000 0.438 125 S N 5.829 121.298 115.700 -0.384 0.000 2.429 125 S HA 0.455 4.924 4.470 -0.002 0.000 0.302 125 S C -0.779 173.579 174.600 -0.402 0.000 1.115 125 S CA -0.312 57.692 58.200 -0.327 0.000 1.095 125 S CB 0.046 63.183 63.200 -0.105 0.000 0.987 125 S HN 0.321 nan 8.310 nan 0.000 0.474 126 Y N 5.271 125.467 120.300 -0.173 0.000 2.821 126 Y HA 0.258 4.807 4.550 -0.002 0.000 0.331 126 Y C 1.142 176.961 175.900 -0.135 0.000 1.251 126 Y CA -0.660 57.383 58.100 -0.095 0.000 1.494 126 Y CB 0.005 38.414 38.460 -0.086 0.000 1.493 126 Y HN 0.598 nan 8.280 nan 0.000 0.496 127 H N 1.452 120.561 119.070 0.064 0.000 2.652 127 H HA 0.096 4.652 4.556 -0.001 0.000 0.349 127 H C -0.441 174.996 175.328 0.181 0.000 1.099 127 H CA -0.057 56.049 56.048 0.096 0.000 1.417 127 H CB 1.081 30.875 29.762 0.053 0.000 1.457 127 H HN 0.496 nan 8.280 nan 0.000 0.568 128 D N 1.129 121.742 120.400 0.355 0.000 2.277 128 D HA 0.195 4.834 4.640 -0.002 0.000 0.250 128 D C -0.197 176.262 176.300 0.266 0.000 1.032 128 D CA -0.221 54.001 54.000 0.369 0.000 0.947 128 D CB 1.367 42.467 40.800 0.500 0.000 1.159 128 D HN 0.391 nan 8.370 nan 0.000 0.460 129 c N 1.188 119.899 118.600 0.186 0.000 2.355 129 c HA 0.652 5.221 4.570 -0.002 0.000 0.332 129 c C 0.184 174.342 174.090 0.114 0.000 1.255 129 c CA -0.602 55.806 56.329 0.132 0.000 1.792 129 c CB 0.160 42.741 42.510 0.119 0.000 2.300 129 c HN 0.563 nan 8.230 nan 0.000 0.515 130 c N 0.866 119.526 118.600 0.100 0.000 2.971 130 c HA 0.884 5.453 4.570 -0.002 0.000 0.310 130 c C 1.070 175.179 174.090 0.031 0.000 1.285 130 c CA 0.423 56.810 56.329 0.098 0.000 1.593 130 c CB 0.894 43.483 42.510 0.132 0.000 2.076 130 c HN 1.274 nan 8.230 nan 0.000 0.472 131 G N 1.393 110.212 108.800 0.031 0.000 2.141 131 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.242 131 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.242 131 G C -0.387 174.475 174.900 -0.063 0.000 0.982 131 G CA 0.327 45.424 45.100 -0.006 0.000 0.662 131 G HN 0.745 nan 8.290 nan 0.000 0.527 132 K N 0.369 120.709 120.400 -0.100 0.000 2.477 132 K HA 0.588 4.907 4.320 -0.002 0.000 0.255 132 K C 0.655 177.246 176.600 -0.014 0.000 0.952 132 K CA -0.248 55.942 56.287 -0.161 0.000 0.826 132 K CB 1.722 33.921 32.500 -0.502 0.000 1.331 132 K HN 0.252 nan 8.250 nan 0.000 0.437 133 T N -0.981 113.583 114.554 0.017 0.000 2.802 133 T HA 0.271 4.620 4.350 -0.002 0.000 0.305 133 T C 0.563 175.337 174.700 0.123 0.000 1.053 133 T CA -0.844 61.299 62.100 0.071 0.000 1.058 133 T CB 0.660 69.550 68.868 0.036 0.000 0.988 133 T HN 0.613 nan 8.240 nan 0.000 0.539 134 A N 0.382 123.246 122.820 0.072 0.000 2.580 134 A HA 0.120 4.439 4.320 -0.002 0.000 0.244 134 A C 1.880 179.272 177.584 -0.321 0.000 1.045 134 A CA -0.027 51.987 52.037 -0.038 0.000 0.761 134 A CB -0.922 18.137 19.000 0.099 0.000 0.962 134 A HN 1.194 nan 8.150 nan 0.000 0.512 135 c N 2.558 120.763 118.600 -0.657 0.000 2.429 135 c HA 0.202 4.771 4.570 -0.002 0.000 0.277 135 c C 2.253 175.876 174.090 -0.779 0.000 1.262 135 c CA 1.690 57.597 56.329 -0.703 0.000 1.733 135 c CB -1.558 40.464 42.510 -0.812 0.000 2.010 135 c HN 2.207 nan 8.230 nan 0.000 0.483 136 G N 0.222 108.088 108.800 -1.557 0.000 2.176 136 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 136 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 136 G C 0.104 174.711 174.900 -0.489 0.000 0.979 136 G CA 0.489 44.985 45.100 -1.007 0.000 0.641 136 G HN 0.705 nan 8.290 nan 0.000 0.530 137 R N -1.455 118.805 120.500 -0.401 0.000 2.589 137 R HA 0.625 4.964 4.340 -0.002 0.000 0.293 137 R C 0.836 177.202 176.300 0.109 0.000 0.963 137 R CA -0.046 56.005 56.100 -0.081 0.000 0.905 137 R CB 1.312 31.550 30.300 -0.103 0.000 1.144 137 R HN 0.649 nan 8.270 nan 0.000 0.459 138 c N 2.046 120.712 118.600 0.110 0.000 3.896 138 c HA -0.140 4.429 4.570 -0.002 0.000 0.300 138 c C 0.559 174.747 174.090 0.163 0.000 1.322 138 c CA 0.418 56.811 56.329 0.107 0.000 2.130 138 c CB -2.300 40.243 42.510 0.056 0.000 1.363 138 c HN 0.792 nan 8.230 nan 0.000 0.642 139 Q N -0.122 119.808 119.800 0.216 0.000 2.313 139 Q HA 0.436 4.775 4.340 -0.002 0.000 0.266 139 Q C 0.021 176.010 176.000 -0.019 0.000 0.989 139 Q CA 0.324 56.173 55.803 0.076 0.000 0.890 139 Q CB 0.507 29.288 28.738 0.071 0.000 1.200 139 Q HN 0.810 nan 8.270 nan 0.000 0.396 140 c N 3.550 122.094 118.600 -0.093 0.000 2.614 140 c HA 0.488 5.057 4.570 -0.002 0.000 0.320 140 c C 0.079 174.093 174.090 -0.127 0.000 1.200 140 c CA -0.788 55.492 56.329 -0.082 0.000 1.700 140 c CB 1.422 43.887 42.510 -0.075 0.000 2.275 140 c HN 0.953 nan 8.230 nan 0.000 0.492 141 N N 0.670 119.311 118.700 -0.098 0.000 2.664 141 N HA 0.217 4.956 4.740 -0.002 0.000 0.287 141 N C -0.847 174.609 175.510 -0.090 0.000 1.869 141 N CA 0.050 53.031 53.050 -0.115 0.000 0.832 141 N CB 0.552 38.978 38.487 -0.101 0.000 1.293 141 N HN 0.724 nan 8.380 nan 0.000 0.498 142 T N 0.437 114.934 114.554 -0.096 0.000 2.909 142 T HA 0.326 4.675 4.350 -0.002 0.000 0.286 142 T C 0.556 175.199 174.700 -0.096 0.000 1.002 142 T CA -0.300 61.760 62.100 -0.067 0.000 1.074 142 T CB 1.590 70.440 68.868 -0.029 0.000 0.984 142 T HN 0.142 nan 8.240 nan 0.000 0.495 143 Q N 0.718 120.484 119.800 -0.057 0.000 2.055 143 Q HA 0.142 4.481 4.340 -0.002 0.000 0.226 143 Q C -0.089 175.898 176.000 -0.021 0.000 0.805 143 Q CA -0.125 55.646 55.803 -0.054 0.000 1.072 143 Q CB 0.635 29.347 28.738 -0.043 0.000 1.219 143 Q HN 0.612 nan 8.270 nan 0.000 0.451 144 T N 1.909 116.462 114.554 -0.003 0.000 2.792 144 T HA 0.039 4.388 4.350 -0.002 0.000 0.286 144 T C 0.733 175.453 174.700 0.034 0.000 0.970 144 T CA 0.428 62.544 62.100 0.026 0.000 1.187 144 T CB 0.101 69.001 68.868 0.054 0.000 0.915 144 T HN 0.367 nan 8.240 nan 0.000 0.529 145 R N -0.028 120.492 120.500 0.034 0.000 3.989 145 R HA -0.150 4.189 4.340 -0.002 0.000 0.377 145 R C 0.366 176.686 176.300 0.034 0.000 1.158 145 R CA 0.915 57.040 56.100 0.041 0.000 1.035 145 R CB -0.905 29.430 30.300 0.059 0.000 1.557 145 R HN 0.647 nan 8.270 nan 0.000 0.551 146 E N 1.667 121.876 120.200 0.016 0.000 2.373 146 E HA 0.137 4.486 4.350 -0.002 0.000 0.267 146 E C -0.259 176.350 176.600 0.016 0.000 1.032 146 E CA 0.240 56.646 56.400 0.010 0.000 0.889 146 E CB 0.622 30.309 29.700 -0.022 0.000 0.984 146 E HN 0.042 nan 8.360 nan 0.000 0.425 147 R N 3.250 123.760 120.500 0.018 0.000 2.867 147 R HA 0.509 4.848 4.340 -0.002 0.000 0.268 147 R C -2.316 173.901 176.300 -0.139 0.000 1.014 147 R CA -2.259 53.806 56.100 -0.057 0.000 0.946 147 R CB 0.849 31.109 30.300 -0.067 0.000 1.208 147 R HN 0.411 nan 8.270 nan 0.000 0.477 148 P HA 0.087 nan 4.420 nan 0.000 0.275 148 P C 0.781 177.524 177.300 -0.927 0.000 1.270 148 P CA -0.096 62.580 63.100 -0.706 0.000 0.791 148 P CB 0.354 31.632 31.700 -0.702 0.000 1.089 149 G N -0.541 107.665 108.800 -0.990 0.000 2.559 149 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 149 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 149 G C 0.873 175.722 174.900 -0.084 0.000 1.126 149 G CA 0.531 45.377 45.100 -0.423 0.000 0.778 149 G HN 0.635 nan 8.290 nan 0.000 0.543 150 Y N -0.321 119.952 120.300 -0.044 0.000 2.583 150 Y HA 0.350 4.899 4.550 -0.001 0.000 0.293 150 Y C 0.814 176.751 175.900 0.061 0.000 1.157 150 Y CA -0.488 57.613 58.100 0.001 0.000 1.315 150 Y CB -0.107 38.341 38.460 -0.019 0.000 1.021 150 Y HN 0.202 nan 8.280 nan 0.000 0.536 151 E N 0.408 120.566 120.200 -0.070 0.000 2.969 151 E HA 0.111 4.460 4.350 -0.002 0.000 0.213 151 E C -0.175 176.513 176.600 0.146 0.000 1.107 151 E CA -0.463 55.988 56.400 0.086 0.000 1.007 151 E CB -0.075 29.642 29.700 0.029 0.000 1.326 151 E HN 0.273 nan 8.360 nan 0.000 0.432 152 F N 0.491 120.456 119.950 0.025 0.000 2.134 152 F HA -0.109 4.417 4.527 -0.003 0.000 0.299 152 F C 1.142 176.952 175.800 0.016 0.000 1.097 152 F CA 1.203 59.173 58.000 -0.049 0.000 1.264 152 F CB 0.090 38.974 39.000 -0.192 0.000 1.001 152 F HN 0.329 nan 8.300 nan 0.000 0.479 153 F N -0.418 119.657 119.950 0.207 0.000 2.802 153 F HA 0.051 4.577 4.527 -0.002 0.000 0.300 153 F C 1.576 177.348 175.800 -0.046 0.000 1.168 153 F CA 0.413 58.410 58.000 -0.006 0.000 1.433 153 F CB -0.407 38.561 39.000 -0.054 0.000 1.115 153 F HN -0.103 nan 8.300 nan 0.000 0.582 154 L N -1.218 120.089 121.223 0.141 0.000 2.607 154 L HA 0.097 4.436 4.340 -0.002 0.000 0.228 154 L C 0.489 177.415 176.870 0.093 0.000 1.123 154 L CA 0.093 54.989 54.840 0.094 0.000 0.890 154 L CB -0.256 41.853 42.059 0.083 0.000 1.103 154 L HN 0.155 nan 8.230 nan 0.000 0.468 155 H N 1.256 120.304 119.070 -0.038 0.000 2.467 155 H HA 0.152 4.707 4.556 -0.001 0.000 0.326 155 H C -0.059 175.262 175.328 -0.011 0.000 1.094 155 H CA -0.372 55.628 56.048 -0.081 0.000 1.253 155 H CB 1.379 31.043 29.762 -0.163 0.000 1.439 155 H HN 0.145 nan 8.280 nan 0.000 0.479 156 N N 2.878 121.312 118.700 -0.444 0.000 2.238 156 N HA -0.023 4.716 4.740 -0.002 0.000 0.235 156 N C -0.756 174.432 175.510 -0.537 0.000 1.209 156 N CA -0.363 52.470 53.050 -0.361 0.000 0.879 156 N CB 0.391 38.729 38.487 -0.247 0.000 1.136 156 N HN 0.449 nan 8.380 nan 0.000 0.517 157 D N 0.460 120.312 120.400 -0.913 0.000 2.342 157 D HA 0.080 4.719 4.640 -0.002 0.000 0.221 157 D C 0.404 176.408 176.300 -0.493 0.000 1.101 157 D CA 0.102 53.753 54.000 -0.581 0.000 0.837 157 D CB 0.895 41.492 40.800 -0.340 0.000 0.938 157 D HN 0.335 nan 8.370 nan 0.000 0.508 158 V N -1.686 117.852 119.914 -0.626 0.000 2.919 158 V HA 0.502 4.621 4.120 -0.002 0.000 0.316 158 V C 0.002 175.695 176.094 -0.668 0.000 1.077 158 V CA -1.296 60.664 62.300 -0.567 0.000 0.977 158 V CB 2.028 33.478 31.823 -0.621 0.000 1.039 158 V HN -0.237 nan 8.190 nan 0.000 0.441 159 N N 1.679 120.063 118.700 -0.526 0.000 2.402 159 N HA 0.208 4.947 4.740 -0.002 0.000 0.252 159 N C -0.002 175.277 175.510 -0.385 0.000 1.118 159 N CA -0.260 52.555 53.050 -0.393 0.000 0.945 159 N CB 0.205 38.568 38.487 -0.207 0.000 1.147 159 N HN 0.878 nan 8.380 nan 0.000 0.495 160 W N 2.191 123.440 121.300 -0.085 0.000 3.077 160 W HA 0.073 4.732 4.660 -0.003 0.000 0.245 160 W C 1.420 177.985 176.519 0.076 0.000 1.316 160 W CA -0.390 56.943 57.345 -0.020 0.000 1.537 160 W CB 0.109 29.544 29.460 -0.043 0.000 1.131 160 W HN 0.569 nan 8.180 nan 0.000 0.695 161 c N 0.983 119.732 118.600 0.247 0.000 2.539 161 c HA -0.103 4.466 4.570 -0.002 0.000 0.271 161 c C 2.667 176.841 174.090 0.141 0.000 1.412 161 c CA 0.490 56.949 56.329 0.218 0.000 1.729 161 c CB -1.823 40.831 42.510 0.240 0.000 1.739 161 c HN 0.521 nan 8.230 nan 0.000 0.570 162 M N 0.382 120.029 119.600 0.078 0.000 2.346 162 M HA -0.045 4.434 4.480 -0.002 0.000 0.263 162 M C 1.683 178.029 176.300 0.076 0.000 1.064 162 M CA 2.323 57.642 55.300 0.033 0.000 1.083 162 M CB -0.403 32.166 32.600 -0.053 0.000 1.399 162 M HN 0.208 nan 8.290 nan 0.000 0.435 163 A N 0.382 123.278 122.820 0.127 0.000 2.390 163 A HA 0.305 4.624 4.320 -0.002 0.000 0.232 163 A C 0.351 178.005 177.584 0.117 0.000 1.233 163 A CA -0.561 51.552 52.037 0.126 0.000 0.907 163 A CB -0.286 18.814 19.000 0.167 0.000 0.967 163 A HN 0.553 nan 8.150 nan 0.000 0.512 164 N N 0.114 118.886 118.700 0.119 0.000 2.399 164 N HA -0.007 4.732 4.740 -0.002 0.000 0.250 164 N C 0.850 176.406 175.510 0.076 0.000 1.272 164 N CA 0.128 53.240 53.050 0.103 0.000 0.928 164 N CB 0.642 39.197 38.487 0.112 0.000 1.158 164 N HN 0.493 nan 8.380 nan 0.000 0.463 165 E N 0.601 120.839 120.200 0.063 0.000 2.097 165 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 165 E C 0.108 176.734 176.600 0.043 0.000 1.000 165 E CA 1.135 57.563 56.400 0.047 0.000 0.804 165 E CB 0.201 29.924 29.700 0.038 0.000 0.740 165 E HN 0.414 nan 8.360 nan 0.000 0.454 166 N N -0.588 118.140 118.700 0.047 0.000 2.399 166 N HA 0.034 4.773 4.740 -0.002 0.000 0.280 166 N C -0.307 175.243 175.510 0.066 0.000 1.008 166 N CA 0.074 53.152 53.050 0.047 0.000 0.894 166 N CB 1.781 40.287 38.487 0.032 0.000 1.273 166 N HN 0.020 nan 8.380 nan 0.000 0.486 167 S N 0.978 116.721 115.700 0.070 0.000 2.593 167 S HA 0.028 4.497 4.470 -0.002 0.000 0.217 167 S C 0.488 175.159 174.600 0.118 0.000 0.966 167 S CA -0.195 58.059 58.200 0.091 0.000 0.914 167 S CB -0.332 62.908 63.200 0.068 0.000 0.776 167 S HN 0.487 nan 8.310 nan 0.000 0.523 168 T N 3.869 118.486 114.554 0.104 0.000 2.867 168 T HA 0.172 4.521 4.350 -0.002 0.000 0.297 168 T C -0.496 174.319 174.700 0.191 0.000 0.989 168 T CA -0.048 62.130 62.100 0.130 0.000 1.159 168 T CB -0.211 68.708 68.868 0.085 0.000 0.928 168 T HN 0.378 nan 8.240 nan 0.000 0.538 169 F N 3.757 123.767 119.950 0.100 0.000 2.438 169 F HA 0.321 4.848 4.527 -0.001 0.000 0.356 169 F C 0.936 176.864 175.800 0.214 0.000 1.099 169 F CA -0.679 57.403 58.000 0.135 0.000 1.185 169 F CB 0.729 39.786 39.000 0.094 0.000 1.115 169 F HN 0.710 nan 8.300 nan 0.000 0.526 170 H N 5.038 123.707 119.070 -0.669 0.000 2.368 170 H HA 0.280 4.835 4.556 -0.002 0.000 0.311 170 H C -0.028 174.854 175.328 -0.742 0.000 1.042 170 H CA 1.202 56.925 56.048 -0.542 0.000 1.377 170 H CB 0.417 30.023 29.762 -0.260 0.000 1.473 170 H HN 0.708 nan 8.280 nan 0.000 0.593 171 c N -1.772 116.286 118.600 -0.904 0.000 3.295 171 c HA 0.709 5.278 4.570 -0.002 0.000 0.341 171 c C -0.790 173.262 174.090 -0.064 0.000 1.418 171 c CA -0.692 55.353 56.329 -0.473 0.000 1.240 171 c CB 1.366 43.689 42.510 -0.312 0.000 1.562 171 c HN 0.396 nan 8.230 nan 0.000 0.457 172 T N 1.968 116.621 114.554 0.165 0.000 2.856 172 T HA 0.773 5.121 4.350 -0.002 0.000 0.283 172 T C 0.183 174.972 174.700 0.148 0.000 1.008 172 T CA -0.063 62.184 62.100 0.245 0.000 0.997 172 T CB 1.620 70.641 68.868 0.255 0.000 0.992 172 T HN 1.159 nan 8.240 nan 0.000 0.454 173 T N -0.608 114.057 114.554 0.184 0.000 2.936 173 T HA 0.689 5.038 4.350 -0.002 0.000 0.282 173 T C -0.318 174.497 174.700 0.192 0.000 1.003 173 T CA -0.885 61.304 62.100 0.148 0.000 1.005 173 T CB 1.219 70.159 68.868 0.120 0.000 1.097 173 T HN 0.337 nan 8.240 nan 0.000 0.532 174 S N 0.995 116.778 115.700 0.139 0.000 2.664 174 S HA 0.479 4.948 4.470 -0.002 0.000 0.262 174 S C -0.635 173.908 174.600 -0.095 0.000 1.229 174 S CA -0.748 57.462 58.200 0.017 0.000 1.151 174 S CB 0.727 64.101 63.200 0.289 0.000 1.054 174 S HN 0.686 nan 8.310 nan 0.000 0.483 175 V N 4.303 124.127 119.914 -0.150 0.000 2.370 175 V HA 0.325 4.444 4.120 -0.002 0.000 0.279 175 V C 0.116 176.134 176.094 -0.127 0.000 1.029 175 V CA -0.851 61.396 62.300 -0.089 0.000 0.870 175 V CB 1.392 33.210 31.823 -0.008 0.000 0.984 175 V HN 0.684 nan 8.190 nan 0.000 0.451 176 L N 6.489 127.649 121.223 -0.104 0.000 2.433 176 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 176 L C 0.837 177.699 176.870 -0.015 0.000 1.128 176 L CA 0.925 55.719 54.840 -0.076 0.000 0.875 176 L CB 1.317 43.327 42.059 -0.082 0.000 1.171 176 L HN 0.550 nan 8.230 nan 0.000 0.463 177 V N 5.220 125.144 119.914 0.016 0.000 2.492 177 V HA 0.422 4.540 4.120 -0.002 0.000 0.241 177 V C 1.120 177.260 176.094 0.077 0.000 1.041 177 V CA 0.968 63.288 62.300 0.032 0.000 1.057 177 V CB -0.085 31.747 31.823 0.014 0.000 0.711 177 V HN 1.011 nan 8.190 nan 0.000 0.468 178 G N -0.991 107.902 108.800 0.154 0.000 2.345 178 G HA2 0.261 4.220 3.960 -0.002 0.000 0.285 178 G HA3 0.261 4.220 3.960 -0.002 0.000 0.285 178 G C -1.505 173.531 174.900 0.225 0.000 1.297 178 G CA -0.936 44.287 45.100 0.204 0.000 0.875 178 G HN 0.101 nan 8.290 nan 0.000 0.506 179 L N 0.578 121.832 121.223 0.052 0.000 2.467 179 L HA 0.562 4.901 4.340 -0.002 0.000 0.270 179 L C 0.956 177.775 176.870 -0.086 0.000 1.205 179 L CA 0.964 55.695 54.840 -0.181 0.000 0.828 179 L CB 0.977 42.904 42.059 -0.220 0.000 1.101 179 L HN 1.474 nan 8.230 nan 0.000 0.479 180 A N 0.000 122.758 122.820 -0.103 0.000 2.254 180 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 180 A CA 0.000 nan 52.037 nan 0.000 0.836 180 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486