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 2ok4_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 0.000 176.481 176.600 -0.198 0.000 1.382 71 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 71 E CB 0.000 29.713 29.700 0.022 0.000 0.812 72 V N 1.768 121.453 119.914 -0.382 0.000 2.759 72 V HA -0.066 4.053 4.120 -0.002 0.000 0.256 72 V C 0.900 176.959 176.094 -0.057 0.000 1.080 72 V CA 2.014 63.982 62.300 -0.552 0.000 1.101 72 V CB -0.450 31.097 31.823 -0.459 0.000 0.698 72 V HN 0.291 nan 8.190 nan 0.000 0.477 73 N N 0.058 118.743 118.700 -0.025 0.000 2.398 73 N HA 0.057 4.795 4.740 -0.002 0.000 0.188 73 N C 0.537 176.091 175.510 0.075 0.000 1.122 73 N CA 0.421 53.491 53.050 0.033 0.000 0.866 73 N CB 0.229 38.718 38.487 0.005 0.000 0.970 73 N HN 0.414 nan 8.380 nan 0.000 0.462 74 S N -0.654 115.118 115.700 0.120 0.000 2.508 74 S HA 0.175 4.644 4.470 -0.002 0.000 0.284 74 S C 1.399 176.146 174.600 0.245 0.000 1.192 74 S CA -0.692 57.596 58.200 0.147 0.000 1.070 74 S CB 0.702 63.982 63.200 0.133 0.000 1.004 74 S HN 0.297 nan 8.310 nan 0.000 0.493 75 c N 2.953 121.654 118.600 0.169 0.000 2.419 75 c HA -0.007 4.562 4.570 -0.002 0.000 0.283 75 c C 1.723 175.933 174.090 0.201 0.000 1.373 75 c CA 0.360 56.792 56.329 0.171 0.000 1.781 75 c CB -1.279 41.280 42.510 0.080 0.000 1.886 75 c HN 0.824 nan 8.230 nan 0.000 0.520 76 D N -1.166 119.344 120.400 0.183 0.000 2.355 76 D HA 0.032 4.671 4.640 -0.002 0.000 0.218 76 D C 0.517 176.936 176.300 0.198 0.000 1.004 76 D CA 0.015 54.111 54.000 0.161 0.000 0.880 76 D CB -0.345 40.531 40.800 0.126 0.000 0.911 76 D HN 0.645 nan 8.370 nan 0.000 0.528 77 Y N 1.833 122.181 120.300 0.079 0.000 2.712 77 Y HA -0.144 4.405 4.550 -0.002 0.000 0.333 77 Y C 1.765 177.609 175.900 -0.093 0.000 1.225 77 Y CA -0.665 57.417 58.100 -0.030 0.000 1.499 77 Y CB 0.554 38.893 38.460 -0.202 0.000 1.288 77 Y HN 0.114 nan 8.280 nan 0.000 0.575 78 W N 5.716 126.633 121.300 -0.640 0.000 2.350 78 W HA -0.174 4.485 4.660 -0.002 0.000 0.289 78 W C 0.844 177.119 176.519 -0.408 0.000 1.215 78 W CA 1.251 58.338 57.345 -0.430 0.000 1.236 78 W CB -0.527 28.703 29.460 -0.384 0.000 1.130 78 W HN 0.611 nan 8.180 nan 0.000 0.541 79 R N -0.117 119.401 120.500 -1.637 0.000 2.280 79 R HA -0.074 4.265 4.340 -0.002 0.000 0.207 79 R C 1.076 177.180 176.300 -0.327 0.000 1.043 79 R CA 0.844 56.198 56.100 -1.245 0.000 1.006 79 R CB -0.384 29.102 30.300 -1.357 0.000 0.885 79 R HN 0.193 nan 8.270 nan 0.000 0.467 80 H N -0.880 118.133 119.070 -0.095 0.000 2.568 80 H HA 0.044 4.599 4.556 -0.002 0.000 0.302 80 H C 1.564 176.919 175.328 0.044 0.000 1.065 80 H CA -0.580 55.524 56.048 0.093 0.000 1.140 80 H CB -0.398 29.421 29.762 0.095 0.000 1.474 80 H HN 0.339 nan 8.280 nan 0.000 0.545 81 c N -0.831 117.876 118.600 0.178 0.000 2.472 81 c HA 0.413 4.982 4.570 -0.002 0.000 0.278 81 c C 1.735 175.849 174.090 0.040 0.000 1.447 81 c CA 0.386 56.786 56.329 0.118 0.000 1.773 81 c CB -0.811 41.790 42.510 0.151 0.000 1.793 81 c HN 0.484 nan 8.230 nan 0.000 0.544 82 A N 0.171 122.949 122.820 -0.071 0.000 2.663 82 A HA 0.590 4.909 4.320 -0.002 0.000 0.273 82 A C -0.127 177.040 177.584 -0.696 0.000 0.932 82 A CA -0.075 51.796 52.037 -0.277 0.000 1.055 82 A CB -0.112 18.824 19.000 -0.106 0.000 1.206 82 A HN 0.310 nan 8.150 nan 0.000 0.485 83 V N 1.448 121.009 119.914 -0.587 0.000 2.488 83 V HA 0.256 4.375 4.120 -0.002 0.000 0.277 83 V C -0.321 175.579 176.094 -0.323 0.000 1.046 83 V CA 0.017 62.003 62.300 -0.523 0.000 0.986 83 V CB 1.280 32.918 31.823 -0.307 0.000 0.989 83 V HN 0.532 nan 8.190 nan 0.000 0.475 84 D N 3.885 124.093 120.400 -0.321 0.000 2.432 84 D HA 0.624 5.262 4.640 -0.002 0.000 0.265 84 D C 0.126 176.220 176.300 -0.342 0.000 1.160 84 D CA 0.537 54.359 54.000 -0.296 0.000 0.911 84 D CB 0.705 41.326 40.800 -0.298 0.000 1.052 84 D HN 0.779 nan 8.370 nan 0.000 0.508 85 G N 1.089 109.692 108.800 -0.328 0.000 2.344 85 G HA2 0.233 4.192 3.960 -0.002 0.000 0.282 85 G HA3 0.233 4.192 3.960 -0.002 0.000 0.282 85 G C -1.514 173.165 174.900 -0.368 0.000 1.281 85 G CA -0.952 43.938 45.100 -0.350 0.000 0.877 85 G HN 0.149 nan 8.290 nan 0.000 0.494 86 F N 0.926 120.977 119.950 0.169 0.000 2.420 86 F HA 0.578 5.104 4.527 -0.001 0.000 0.342 86 F C 0.865 176.622 175.800 -0.072 0.000 1.113 86 F CA -0.815 57.178 58.000 -0.012 0.000 1.059 86 F CB 1.633 40.573 39.000 -0.100 0.000 1.128 86 F HN 0.146 nan 8.300 nan 0.000 0.475 87 L N 3.243 124.495 121.223 0.049 0.000 2.477 87 L HA -0.001 4.338 4.340 -0.002 0.000 0.272 87 L C 0.828 177.682 176.870 -0.027 0.000 1.157 87 L CA -0.389 54.411 54.840 -0.066 0.000 0.889 87 L CB 0.313 42.281 42.059 -0.151 0.000 1.158 87 L HN 0.935 nan 8.230 nan 0.000 0.473 88 c N 0.519 119.109 118.600 -0.017 0.000 2.419 88 c HA -0.150 4.419 4.570 -0.002 0.000 0.281 88 c C 2.786 176.870 174.090 -0.011 0.000 1.336 88 c CA 1.136 57.454 56.329 -0.018 0.000 1.770 88 c CB -0.982 41.539 42.510 0.020 0.000 1.929 88 c HN 1.041 nan 8.230 nan 0.000 0.509 89 S N -0.950 114.748 115.700 -0.003 0.000 2.474 89 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 89 S C 1.239 175.831 174.600 -0.014 0.000 0.997 89 S CA 1.499 59.697 58.200 -0.002 0.000 0.949 89 S CB -0.760 62.444 63.200 0.007 0.000 0.766 89 S HN 0.711 nan 8.310 nan 0.000 0.517 90 c N 0.312 118.899 118.600 -0.021 0.000 2.791 90 c HA 0.398 4.966 4.570 -0.002 0.000 0.270 90 c C 1.562 175.625 174.090 -0.045 0.000 1.257 90 c CA -0.650 55.662 56.329 -0.027 0.000 1.699 90 c CB -1.633 40.865 42.510 -0.020 0.000 1.904 90 c HN 0.694 nan 8.230 nan 0.000 0.603 91 c N 0.510 119.081 118.600 -0.048 0.000 2.994 91 c HA 0.501 5.069 4.570 -0.002 0.000 0.284 91 c C 1.831 175.924 174.090 0.005 0.000 1.404 91 c CA 0.409 56.702 56.329 -0.060 0.000 1.775 91 c CB -1.328 41.088 42.510 -0.156 0.000 2.458 91 c HN 0.761 nan 8.230 nan 0.000 0.593 92 G N 0.688 109.489 108.800 0.000 0.000 2.175 92 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.244 92 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.244 92 G C 0.323 175.232 174.900 0.014 0.000 0.982 92 G CA 0.152 45.257 45.100 0.009 0.000 0.641 92 G HN 0.789 nan 8.290 nan 0.000 0.527 93 G N -1.164 107.646 108.800 0.016 0.000 2.990 93 G HA2 0.947 4.906 3.960 -0.002 0.000 0.208 93 G HA3 0.947 4.906 3.960 -0.002 0.000 0.208 93 G C 0.142 175.048 174.900 0.009 0.000 1.334 93 G CA 0.871 45.982 45.100 0.017 0.000 1.024 93 G HN 1.446 nan 8.290 nan 0.000 0.574 94 T N -4.824 109.738 114.554 0.014 0.000 2.716 94 T HA 0.453 4.802 4.350 -0.002 0.000 0.286 94 T C 1.546 176.264 174.700 0.030 0.000 1.052 94 T CA 0.734 62.841 62.100 0.012 0.000 1.024 94 T CB 0.967 69.837 68.868 0.003 0.000 1.349 94 T HN 0.827 nan 8.240 nan 0.000 0.525 95 T N -1.184 113.393 114.554 0.038 0.000 2.849 95 T HA -0.049 4.299 4.350 -0.002 0.000 0.270 95 T C 1.538 176.272 174.700 0.057 0.000 1.066 95 T CA 1.770 63.918 62.100 0.079 0.000 1.130 95 T CB -1.033 67.888 68.868 0.088 0.000 0.864 95 T HN 1.046 nan 8.240 nan 0.000 0.481 96 T N -0.847 113.724 114.554 0.027 0.000 3.170 96 T HA 0.368 4.717 4.350 -0.002 0.000 0.288 96 T C 0.264 174.965 174.700 0.002 0.000 0.992 96 T CA -0.056 62.050 62.100 0.009 0.000 0.909 96 T CB 0.198 69.062 68.868 -0.007 0.000 1.133 96 T HN 0.603 nan 8.240 nan 0.000 0.530 97 T N -0.859 113.703 114.554 0.013 0.000 2.933 97 T HA 0.599 4.947 4.350 -0.002 0.000 0.305 97 T C -0.299 174.415 174.700 0.024 0.000 1.092 97 T CA -0.692 61.414 62.100 0.009 0.000 1.008 97 T CB 0.956 69.826 68.868 0.003 0.000 1.102 97 T HN 0.208 nan 8.240 nan 0.000 0.469 98 c N 3.766 122.381 118.600 0.026 0.000 2.605 98 c HA 0.510 5.079 4.570 -0.002 0.000 0.404 98 c C -1.848 172.265 174.090 0.038 0.000 1.284 98 c CA -0.684 55.672 56.329 0.045 0.000 2.199 98 c CB -0.098 42.438 42.510 0.043 0.000 2.647 98 c HN 0.723 nan 8.230 nan 0.000 0.604 99 P HA 0.106 nan 4.420 nan 0.000 0.267 99 P C -2.474 174.828 177.300 0.004 0.000 1.201 99 P CA -0.489 62.642 63.100 0.053 0.000 0.775 99 P CB -0.296 31.490 31.700 0.143 0.000 0.854 100 P HA -0.009 nan 4.420 nan 0.000 0.261 100 P C 0.983 178.246 177.300 -0.062 0.000 1.173 100 P CA 1.569 64.651 63.100 -0.029 0.000 0.760 100 P CB -0.055 31.630 31.700 -0.025 0.000 0.783 101 G N 1.760 110.525 108.800 -0.058 0.000 2.162 101 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.260 101 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.260 101 G C 0.193 175.028 174.900 -0.109 0.000 0.976 101 G CA 0.309 45.362 45.100 -0.077 0.000 0.655 101 G HN 0.826 nan 8.290 nan 0.000 0.533 102 S N -0.625 115.012 115.700 -0.105 0.000 2.537 102 S HA 0.792 5.260 4.470 -0.002 0.000 0.301 102 S C -0.301 174.289 174.600 -0.017 0.000 1.092 102 S CA 0.103 58.246 58.200 -0.096 0.000 1.048 102 S CB 2.482 65.604 63.200 -0.130 0.000 1.053 102 S HN 0.519 nan 8.310 nan 0.000 0.501 103 T N 4.110 118.670 114.554 0.009 0.000 2.771 103 T HA 0.535 4.884 4.350 -0.002 0.000 0.281 103 T C -2.761 171.978 174.700 0.066 0.000 0.982 103 T CA -1.321 60.798 62.100 0.032 0.000 0.978 103 T CB 1.255 70.143 68.868 0.034 0.000 0.930 103 T HN 0.468 nan 8.240 nan 0.000 0.447 104 P HA 0.121 nan 4.420 nan 0.000 0.266 104 P C -0.203 177.176 177.300 0.132 0.000 1.195 104 P CA -0.399 62.753 63.100 0.088 0.000 0.768 104 P CB 0.302 32.019 31.700 0.028 0.000 0.838 105 S N 3.097 118.921 115.700 0.207 0.000 2.545 105 S HA 0.295 4.763 4.470 -0.002 0.000 0.275 105 S C -1.544 173.239 174.600 0.304 0.000 1.299 105 S CA -1.034 57.316 58.200 0.250 0.000 1.048 105 S CB 0.532 63.909 63.200 0.294 0.000 0.938 105 S HN 0.367 nan 8.310 nan 0.000 0.496 106 P HA 0.136 nan 4.420 nan 0.000 0.236 106 P C 0.408 177.858 177.300 0.250 0.000 1.177 106 P CA 0.392 63.623 63.100 0.218 0.000 0.773 106 P CB -0.263 31.528 31.700 0.152 0.000 0.878 107 I N -3.207 117.495 120.570 0.220 0.000 3.067 107 I HA 0.753 4.921 4.170 -0.002 0.000 0.312 107 I C -0.337 175.662 176.117 -0.195 0.000 1.073 107 I CA -1.214 60.142 61.300 0.093 0.000 1.016 107 I CB 2.349 40.544 38.000 0.326 0.000 1.227 107 I HN -0.186 nan 8.210 nan 0.000 0.456 111 G N 2.614 111.522 108.800 0.181 0.000 2.454 111 G HA2 0.717 4.676 3.960 -0.002 0.000 0.329 111 G HA3 0.717 4.676 3.960 -0.002 0.000 0.329 111 G C -1.046 173.935 174.900 0.135 0.000 1.177 111 G CA -0.401 44.844 45.100 0.242 0.000 0.951 111 G HN 0.432 nan 8.290 nan 0.000 0.485 112 T N 0.547 115.183 114.554 0.137 0.000 2.772 112 T HA 0.450 4.799 4.350 -0.002 0.000 0.288 112 T C -0.513 174.296 174.700 0.182 0.000 0.994 112 T CA -0.147 62.034 62.100 0.135 0.000 0.951 112 T CB 0.396 69.322 68.868 0.097 0.000 0.933 112 T HN 0.565 nan 8.240 nan 0.000 0.447 113 c N 2.681 121.434 118.600 0.255 0.000 2.561 113 c HA 0.505 5.074 4.570 -0.002 0.000 0.319 113 c C 0.159 174.509 174.090 0.433 0.000 1.198 113 c CA -1.032 55.502 56.329 0.340 0.000 1.665 113 c CB 0.495 43.208 42.510 0.339 0.000 2.258 113 c HN 0.984 nan 8.230 nan 0.000 0.493 114 H N 2.485 121.704 119.070 0.248 0.000 2.604 114 H HA 0.269 4.823 4.556 -0.002 0.000 0.306 114 H C 0.217 175.476 175.328 -0.114 0.000 1.075 114 H CA 0.349 56.445 56.048 0.081 0.000 1.357 114 H CB 0.483 30.255 29.762 0.017 0.000 1.426 114 H HN 0.655 nan 8.280 nan 0.000 0.470 115 N N 6.588 124.763 118.700 -0.874 0.000 2.411 115 N HA 0.052 4.790 4.740 -0.002 0.000 0.259 115 N C -1.980 172.889 175.510 -1.068 0.000 1.103 115 N CA -1.911 50.256 53.050 -1.472 0.000 0.954 115 N CB 1.363 39.099 38.487 -1.252 0.000 1.085 115 N HN 0.524 nan 8.380 nan 0.000 0.485 116 P HA -0.025 nan 4.420 nan 0.000 0.241 116 P C 0.453 177.435 177.300 -0.530 0.000 1.191 116 P CA 0.891 63.660 63.100 -0.553 0.000 0.771 116 P CB 0.351 31.755 31.700 -0.493 0.000 0.929 117 H N 0.967 119.829 119.070 -0.347 0.000 2.361 117 H HA -0.002 4.553 4.556 -0.002 0.000 0.308 117 H C 1.316 176.538 175.328 -0.176 0.000 1.053 117 H CA 1.677 57.597 56.048 -0.213 0.000 1.377 117 H CB -0.503 29.136 29.762 -0.204 0.000 1.434 117 H HN 0.287 nan 8.280 nan 0.000 0.548 118 D N -0.731 119.608 120.400 -0.101 0.000 2.369 118 D HA 0.093 4.732 4.640 -0.002 0.000 0.211 118 D C 1.529 177.757 176.300 -0.120 0.000 1.077 118 D CA 0.632 54.588 54.000 -0.074 0.000 0.842 118 D CB 0.064 40.852 40.800 -0.020 0.000 0.947 118 D HN 0.436 nan 8.370 nan 0.000 0.509 119 G N 0.266 108.918 108.800 -0.246 0.000 2.168 119 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.263 119 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.263 119 G C 0.143 174.918 174.900 -0.209 0.000 0.977 119 G CA 0.532 45.507 45.100 -0.209 0.000 0.659 119 G HN 0.501 nan 8.290 nan 0.000 0.533 120 K N 0.217 120.451 120.400 -0.277 0.000 2.123 120 K HA 0.548 4.866 4.320 -0.002 0.000 0.248 120 K C -0.832 175.615 176.600 -0.255 0.000 0.969 120 K CA -0.930 55.220 56.287 -0.228 0.000 0.882 120 K CB 0.917 33.247 32.500 -0.283 0.000 1.080 120 K HN 0.041 nan 8.250 nan 0.000 0.441 121 D N 0.828 121.112 120.400 -0.193 0.000 2.177 121 D HA 0.265 4.904 4.640 -0.002 0.000 0.247 121 D C -0.980 175.199 176.300 -0.202 0.000 1.063 121 D CA -0.001 53.969 54.000 -0.050 0.000 0.867 121 D CB 0.717 41.540 40.800 0.038 0.000 1.168 121 D HN 0.249 nan 8.370 nan 0.000 0.445 122 Y N 0.184 120.555 120.300 0.118 0.000 2.499 122 Y HA 0.390 4.938 4.550 -0.002 0.000 0.347 122 Y C 0.080 176.038 175.900 0.097 0.000 0.987 122 Y CA -1.013 57.166 58.100 0.131 0.000 1.044 122 Y CB 1.423 40.039 38.460 0.260 0.000 1.245 122 Y HN 0.077 nan 8.280 nan 0.000 0.461 123 L N 4.800 126.135 121.223 0.186 0.000 2.313 123 L HA 0.293 4.632 4.340 -0.002 0.000 0.282 123 L C -0.795 176.086 176.870 0.018 0.000 1.092 123 L CA -0.202 54.685 54.840 0.079 0.000 0.831 123 L CB 0.175 42.254 42.059 0.033 0.000 1.159 123 L HN 0.387 nan 8.230 nan 0.000 0.442 124 I N 2.669 123.182 120.570 -0.094 0.000 2.378 124 I HA 0.219 4.387 4.170 -0.002 0.000 0.291 124 I C 0.218 176.031 176.117 -0.507 0.000 0.992 124 I CA -0.376 60.728 61.300 -0.326 0.000 1.154 124 I CB 1.745 39.457 38.000 -0.481 0.000 1.315 124 I HN 0.530 nan 8.210 nan 0.000 0.448 125 S N 5.855 121.308 115.700 -0.412 0.000 2.422 125 S HA 0.483 4.951 4.470 -0.002 0.000 0.308 125 S C -0.725 173.640 174.600 -0.391 0.000 1.097 125 S CA -0.561 57.433 58.200 -0.344 0.000 1.099 125 S CB 0.243 63.386 63.200 -0.095 0.000 0.976 125 S HN 0.390 nan 8.310 nan 0.000 0.471 126 Y N 3.151 123.358 120.300 -0.154 0.000 2.736 126 Y HA 0.218 4.766 4.550 -0.002 0.000 0.339 126 Y C 1.213 177.036 175.900 -0.128 0.000 1.301 126 Y CA -0.684 57.363 58.100 -0.088 0.000 1.676 126 Y CB -0.213 38.196 38.460 -0.084 0.000 1.725 126 Y HN 0.653 nan 8.280 nan 0.000 0.466 127 H N 1.379 120.486 119.070 0.062 0.000 2.764 127 H HA 0.046 4.600 4.556 -0.002 0.000 0.341 127 H C -0.330 175.097 175.328 0.166 0.000 1.072 127 H CA 0.146 56.245 56.048 0.085 0.000 1.444 127 H CB 0.938 30.726 29.762 0.044 0.000 1.458 127 H HN 0.500 nan 8.280 nan 0.000 0.572 128 D N 1.325 121.918 120.400 0.321 0.000 2.340 128 D HA 0.195 4.833 4.640 -0.002 0.000 0.251 128 D C -0.171 176.278 176.300 0.248 0.000 1.080 128 D CA -0.219 53.984 54.000 0.339 0.000 0.971 128 D CB 1.237 42.312 40.800 0.458 0.000 1.137 128 D HN 0.404 nan 8.370 nan 0.000 0.475 129 c N 1.052 119.762 118.600 0.182 0.000 2.382 129 c HA 0.670 5.239 4.570 -0.002 0.000 0.327 129 c C 0.156 174.316 174.090 0.117 0.000 1.250 129 c CA -0.670 55.739 56.329 0.133 0.000 1.707 129 c CB 0.109 42.694 42.510 0.126 0.000 2.272 129 c HN 0.552 nan 8.230 nan 0.000 0.506 130 c N 0.744 119.406 118.600 0.103 0.000 3.044 130 c HA 0.904 5.473 4.570 -0.002 0.000 0.315 130 c C 1.104 175.216 174.090 0.035 0.000 1.320 130 c CA 0.444 56.834 56.329 0.102 0.000 1.582 130 c CB 0.903 43.496 42.510 0.138 0.000 2.039 130 c HN 1.285 nan 8.230 nan 0.000 0.466 131 G N 1.207 110.028 108.800 0.035 0.000 2.141 131 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.242 131 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.242 131 G C -0.388 174.478 174.900 -0.058 0.000 0.982 131 G CA 0.386 45.485 45.100 -0.001 0.000 0.662 131 G HN 0.748 nan 8.290 nan 0.000 0.527 132 K N 0.202 120.544 120.400 -0.096 0.000 2.482 132 K HA 0.617 4.936 4.320 -0.002 0.000 0.257 132 K C 0.643 177.234 176.600 -0.015 0.000 0.969 132 K CA -0.270 55.926 56.287 -0.152 0.000 0.842 132 K CB 1.653 33.868 32.500 -0.475 0.000 1.359 132 K HN 0.234 nan 8.250 nan 0.000 0.441 133 T N -1.121 113.442 114.554 0.015 0.000 2.766 133 T HA 0.331 4.679 4.350 -0.002 0.000 0.295 133 T C 0.516 175.287 174.700 0.118 0.000 1.024 133 T CA -0.900 61.240 62.100 0.066 0.000 1.018 133 T CB 0.697 69.584 68.868 0.032 0.000 1.002 133 T HN 0.603 nan 8.240 nan 0.000 0.532 134 A N 0.090 122.946 122.820 0.060 0.000 2.566 134 A HA 0.167 4.486 4.320 -0.002 0.000 0.245 134 A C 1.851 179.231 177.584 -0.339 0.000 1.056 134 A CA -0.122 51.883 52.037 -0.053 0.000 0.757 134 A CB -0.844 18.205 19.000 0.081 0.000 0.979 134 A HN 1.167 nan 8.150 nan 0.000 0.508 135 c N 2.493 120.681 118.600 -0.686 0.000 2.429 135 c HA 0.232 4.801 4.570 -0.002 0.000 0.277 135 c C 2.216 175.828 174.090 -0.796 0.000 1.262 135 c CA 1.625 57.521 56.329 -0.721 0.000 1.733 135 c CB -1.543 40.460 42.510 -0.845 0.000 2.010 135 c HN 2.154 nan 8.230 nan 0.000 0.483 136 G N 0.293 108.134 108.800 -1.599 0.000 2.176 136 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.253 136 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.253 136 G C 0.115 174.728 174.900 -0.479 0.000 0.979 136 G CA 0.493 44.978 45.100 -1.025 0.000 0.641 136 G HN 0.699 nan 8.290 nan 0.000 0.530 137 R N -1.429 118.837 120.500 -0.391 0.000 2.589 137 R HA 0.622 4.960 4.340 -0.002 0.000 0.293 137 R C 0.877 177.234 176.300 0.095 0.000 0.963 137 R CA -0.046 56.004 56.100 -0.084 0.000 0.905 137 R CB 1.281 31.518 30.300 -0.104 0.000 1.144 137 R HN 0.660 nan 8.270 nan 0.000 0.459 138 c N 1.953 120.612 118.600 0.098 0.000 3.896 138 c HA -0.140 4.429 4.570 -0.002 0.000 0.300 138 c C 0.540 174.723 174.090 0.155 0.000 1.322 138 c CA 0.406 56.794 56.329 0.097 0.000 2.130 138 c CB -2.346 40.191 42.510 0.045 0.000 1.363 138 c HN 0.782 nan 8.230 nan 0.000 0.642 139 Q N -0.091 119.835 119.800 0.210 0.000 2.297 139 Q HA 0.447 4.785 4.340 -0.002 0.000 0.267 139 Q C 0.006 175.993 176.000 -0.022 0.000 1.006 139 Q CA 0.306 56.158 55.803 0.082 0.000 0.896 139 Q CB 0.504 29.297 28.738 0.091 0.000 1.186 139 Q HN 0.817 nan 8.270 nan 0.000 0.392 140 c N 3.494 122.034 118.600 -0.100 0.000 2.707 140 c HA 0.508 5.077 4.570 -0.002 0.000 0.313 140 c C -0.016 173.995 174.090 -0.133 0.000 1.209 140 c CA -0.840 55.437 56.329 -0.087 0.000 1.635 140 c CB 1.484 43.946 42.510 -0.079 0.000 2.206 140 c HN 0.963 nan 8.230 nan 0.000 0.485 141 N N 0.676 119.315 118.700 -0.102 0.000 2.687 141 N HA 0.240 4.979 4.740 -0.002 0.000 0.275 141 N C -0.873 174.583 175.510 -0.090 0.000 1.789 141 N CA 0.061 53.040 53.050 -0.119 0.000 0.806 141 N CB 0.563 38.986 38.487 -0.107 0.000 1.256 141 N HN 0.744 nan 8.380 nan 0.000 0.500 142 T N 0.295 114.792 114.554 -0.094 0.000 2.928 142 T HA 0.373 4.722 4.350 -0.002 0.000 0.284 142 T C 0.469 175.123 174.700 -0.077 0.000 1.008 142 T CA -0.405 61.661 62.100 -0.058 0.000 1.057 142 T CB 1.724 70.580 68.868 -0.020 0.000 1.018 142 T HN 0.147 nan 8.240 nan 0.000 0.493 143 Q N 0.502 120.279 119.800 -0.039 0.000 2.055 143 Q HA 0.148 4.487 4.340 -0.002 0.000 0.226 143 Q C -0.235 175.765 176.000 -0.002 0.000 0.805 143 Q CA -0.129 55.654 55.803 -0.034 0.000 1.072 143 Q CB 0.691 29.411 28.738 -0.029 0.000 1.219 143 Q HN 0.617 nan 8.270 nan 0.000 0.451 144 T N 1.821 116.385 114.554 0.017 0.000 2.793 144 T HA 0.088 4.437 4.350 -0.002 0.000 0.289 144 T C 0.782 175.513 174.700 0.051 0.000 0.956 144 T CA 0.359 62.484 62.100 0.042 0.000 1.177 144 T CB 0.139 69.048 68.868 0.069 0.000 0.897 144 T HN 0.346 nan 8.240 nan 0.000 0.533 145 R N 0.152 120.679 120.500 0.045 0.000 3.989 145 R HA -0.148 4.191 4.340 -0.002 0.000 0.377 145 R C 0.357 176.686 176.300 0.047 0.000 1.158 145 R CA 0.714 56.844 56.100 0.050 0.000 1.035 145 R CB -0.870 29.469 30.300 0.065 0.000 1.557 145 R HN 0.655 nan 8.270 nan 0.000 0.551 146 E N 1.628 121.848 120.200 0.034 0.000 2.392 146 E HA 0.096 4.445 4.350 -0.002 0.000 0.264 146 E C -0.201 176.416 176.600 0.030 0.000 1.024 146 E CA 0.439 56.857 56.400 0.030 0.000 0.903 146 E CB 0.588 30.289 29.700 0.002 0.000 0.963 146 E HN 0.050 nan 8.360 nan 0.000 0.432 147 R N 3.261 123.781 120.500 0.032 0.000 2.836 147 R HA 0.497 4.836 4.340 -0.002 0.000 0.269 147 R C -2.345 173.876 176.300 -0.131 0.000 1.010 147 R CA -2.210 53.862 56.100 -0.046 0.000 0.930 147 R CB 0.874 31.140 30.300 -0.057 0.000 1.218 147 R HN 0.401 nan 8.270 nan 0.000 0.473 148 P HA 0.098 nan 4.420 nan 0.000 0.275 148 P C 0.791 177.539 177.300 -0.920 0.000 1.270 148 P CA -0.145 62.520 63.100 -0.726 0.000 0.791 148 P CB 0.351 31.629 31.700 -0.703 0.000 1.089 149 G N -0.589 107.642 108.800 -0.949 0.000 2.559 149 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 149 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 149 G C 0.821 175.686 174.900 -0.059 0.000 1.126 149 G CA 0.511 45.380 45.100 -0.386 0.000 0.778 149 G HN 0.635 nan 8.290 nan 0.000 0.543 150 Y N -0.258 120.022 120.300 -0.034 0.000 2.529 150 Y HA 0.384 4.933 4.550 -0.002 0.000 0.290 150 Y C 0.654 176.596 175.900 0.070 0.000 1.177 150 Y CA -0.725 57.380 58.100 0.008 0.000 1.305 150 Y CB -0.141 38.309 38.460 -0.017 0.000 1.047 150 Y HN 0.211 nan 8.280 nan 0.000 0.522 151 E N 0.336 120.506 120.200 -0.050 0.000 3.167 151 E HA 0.112 4.461 4.350 -0.002 0.000 0.212 151 E C -0.213 176.490 176.600 0.171 0.000 1.143 151 E CA -0.444 56.021 56.400 0.108 0.000 1.002 151 E CB -0.038 29.692 29.700 0.050 0.000 1.315 151 E HN 0.254 nan 8.360 nan 0.000 0.422 152 F N 0.532 120.513 119.950 0.051 0.000 2.171 152 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 152 F C 1.096 176.928 175.800 0.054 0.000 1.090 152 F CA 1.184 59.165 58.000 -0.031 0.000 1.293 152 F CB 0.098 38.986 39.000 -0.188 0.000 1.013 152 F HN 0.319 nan 8.300 nan 0.000 0.486 153 F N -0.364 119.717 119.950 0.219 0.000 2.811 153 F HA 0.096 4.621 4.527 -0.002 0.000 0.301 153 F C 1.438 177.217 175.800 -0.034 0.000 1.151 153 F CA 0.336 58.340 58.000 0.008 0.000 1.412 153 F CB -0.347 38.627 39.000 -0.044 0.000 1.113 153 F HN -0.112 nan 8.300 nan 0.000 0.579 154 L N -1.102 120.218 121.223 0.163 0.000 2.667 154 L HA 0.152 4.491 4.340 -0.002 0.000 0.232 154 L C -0.152 176.786 176.870 0.114 0.000 1.138 154 L CA -0.062 54.844 54.840 0.110 0.000 0.921 154 L CB -0.339 41.777 42.059 0.095 0.000 1.180 154 L HN 0.044 nan 8.230 nan 0.000 0.487 155 H N 1.106 120.173 119.070 -0.005 0.000 2.466 155 H HA 0.261 4.815 4.556 -0.002 0.000 0.338 155 H C 0.378 175.712 175.328 0.010 0.000 1.091 155 H CA -0.871 55.145 56.048 -0.053 0.000 1.207 155 H CB 1.070 30.755 29.762 -0.128 0.000 1.466 155 H HN 0.042 nan 8.280 nan 0.000 0.493 156 N N 2.252 120.679 118.700 -0.455 0.000 2.200 156 N HA 0.020 4.759 4.740 -0.002 0.000 0.224 156 N C -0.678 174.507 175.510 -0.541 0.000 1.179 156 N CA -0.269 52.560 53.050 -0.369 0.000 0.877 156 N CB 0.377 38.724 38.487 -0.235 0.000 1.072 156 N HN 0.419 nan 8.380 nan 0.000 0.519 157 D N 0.536 120.391 120.400 -0.908 0.000 2.358 157 D HA 0.083 4.721 4.640 -0.002 0.000 0.224 157 D C 0.305 176.315 176.300 -0.484 0.000 1.123 157 D CA 0.081 53.747 54.000 -0.557 0.000 0.833 157 D CB 0.801 41.425 40.800 -0.295 0.000 0.946 157 D HN 0.324 nan 8.370 nan 0.000 0.505 158 V N -1.660 117.875 119.914 -0.633 0.000 2.864 158 V HA 0.493 4.611 4.120 -0.002 0.000 0.314 158 V C 0.007 175.693 176.094 -0.680 0.000 1.073 158 V CA -1.315 60.633 62.300 -0.586 0.000 0.956 158 V CB 2.057 33.478 31.823 -0.671 0.000 1.023 158 V HN -0.229 nan 8.190 nan 0.000 0.435 159 N N 1.967 120.353 118.700 -0.522 0.000 2.399 159 N HA 0.200 4.938 4.740 -0.002 0.000 0.259 159 N C 0.043 175.327 175.510 -0.376 0.000 1.160 159 N CA -0.258 52.555 53.050 -0.394 0.000 0.946 159 N CB 0.196 38.558 38.487 -0.208 0.000 1.156 159 N HN 0.881 nan 8.380 nan 0.000 0.489 160 W N 2.203 123.429 121.300 -0.122 0.000 2.961 160 W HA 0.059 4.718 4.660 -0.003 0.000 0.240 160 W C 1.325 177.877 176.519 0.055 0.000 1.305 160 W CA -0.404 56.911 57.345 -0.050 0.000 1.465 160 W CB 0.131 29.547 29.460 -0.073 0.000 1.135 160 W HN 0.562 nan 8.180 nan 0.000 0.688 161 c N 0.931 119.671 118.600 0.233 0.000 2.576 161 c HA -0.052 4.516 4.570 -0.002 0.000 0.267 161 c C 2.668 176.843 174.090 0.141 0.000 1.364 161 c CA 0.275 56.736 56.329 0.219 0.000 1.723 161 c CB -1.758 40.900 42.510 0.247 0.000 1.778 161 c HN 0.513 nan 8.230 nan 0.000 0.572 162 M N 0.276 119.923 119.600 0.079 0.000 2.346 162 M HA -0.047 4.432 4.480 -0.002 0.000 0.263 162 M C 1.659 178.006 176.300 0.078 0.000 1.064 162 M CA 2.331 57.651 55.300 0.034 0.000 1.083 162 M CB -0.400 32.171 32.600 -0.048 0.000 1.399 162 M HN 0.213 nan 8.290 nan 0.000 0.435 163 A N 0.400 123.298 122.820 0.129 0.000 2.390 163 A HA 0.311 4.630 4.320 -0.002 0.000 0.232 163 A C 0.311 177.967 177.584 0.120 0.000 1.233 163 A CA -0.563 51.551 52.037 0.130 0.000 0.907 163 A CB -0.282 18.822 19.000 0.173 0.000 0.967 163 A HN 0.562 nan 8.150 nan 0.000 0.512 164 N N -0.001 118.771 118.700 0.121 0.000 2.424 164 N HA 0.027 4.766 4.740 -0.002 0.000 0.257 164 N C 0.809 176.366 175.510 0.078 0.000 1.250 164 N CA 0.069 53.182 53.050 0.105 0.000 0.946 164 N CB 0.785 39.341 38.487 0.115 0.000 1.175 164 N HN 0.479 nan 8.380 nan 0.000 0.477 165 E N 0.702 120.942 120.200 0.065 0.000 2.085 165 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 165 E C 0.085 176.712 176.600 0.046 0.000 0.994 165 E CA 1.097 57.527 56.400 0.050 0.000 0.801 165 E CB 0.220 29.945 29.700 0.040 0.000 0.743 165 E HN 0.409 nan 8.360 nan 0.000 0.453 166 N N -0.525 118.205 118.700 0.050 0.000 2.399 166 N HA 0.034 4.773 4.740 -0.002 0.000 0.280 166 N C -0.310 175.241 175.510 0.069 0.000 1.008 166 N CA 0.090 53.170 53.050 0.049 0.000 0.894 166 N CB 1.748 40.256 38.487 0.035 0.000 1.273 166 N HN 0.046 nan 8.380 nan 0.000 0.486 167 S N 0.977 116.720 115.700 0.072 0.000 2.593 167 S HA 0.026 4.495 4.470 -0.002 0.000 0.217 167 S C 0.469 175.141 174.600 0.119 0.000 0.966 167 S CA -0.182 58.073 58.200 0.092 0.000 0.914 167 S CB -0.329 62.912 63.200 0.068 0.000 0.776 167 S HN 0.487 nan 8.310 nan 0.000 0.523 168 T N 3.750 118.368 114.554 0.106 0.000 2.867 168 T HA 0.203 4.552 4.350 -0.002 0.000 0.297 168 T C -0.529 174.288 174.700 0.195 0.000 0.989 168 T CA -0.112 62.067 62.100 0.132 0.000 1.159 168 T CB -0.142 68.778 68.868 0.086 0.000 0.928 168 T HN 0.373 nan 8.240 nan 0.000 0.538 169 F N 3.560 123.571 119.950 0.101 0.000 2.420 169 F HA 0.351 4.877 4.527 -0.002 0.000 0.352 169 F C 0.903 176.830 175.800 0.212 0.000 1.108 169 F CA -0.683 57.398 58.000 0.136 0.000 1.162 169 F CB 0.794 39.852 39.000 0.095 0.000 1.118 169 F HN 0.722 nan 8.300 nan 0.000 0.510 170 H N 4.935 123.589 119.070 -0.693 0.000 2.368 170 H HA 0.297 4.852 4.556 -0.003 0.000 0.311 170 H C -0.103 174.773 175.328 -0.753 0.000 1.042 170 H CA 1.173 56.889 56.048 -0.553 0.000 1.377 170 H CB 0.463 30.068 29.762 -0.261 0.000 1.473 170 H HN 0.712 nan 8.280 nan 0.000 0.593 171 c N -1.660 116.411 118.600 -0.881 0.000 3.306 171 c HA 0.696 5.265 4.570 -0.002 0.000 0.335 171 c C -0.790 173.274 174.090 -0.044 0.000 1.382 171 c CA -0.737 55.312 56.329 -0.467 0.000 1.254 171 c CB 1.350 43.674 42.510 -0.309 0.000 1.555 171 c HN 0.391 nan 8.230 nan 0.000 0.463 172 T N 2.128 116.785 114.554 0.171 0.000 2.807 172 T HA 0.748 5.097 4.350 -0.002 0.000 0.279 172 T C 0.263 175.060 174.700 0.162 0.000 0.993 172 T CA 0.003 62.253 62.100 0.250 0.000 0.970 172 T CB 1.529 70.539 68.868 0.236 0.000 0.950 172 T HN 1.155 nan 8.240 nan 0.000 0.441 173 T N -0.367 114.308 114.554 0.201 0.000 2.936 173 T HA 0.662 5.010 4.350 -0.002 0.000 0.282 173 T C -0.180 174.659 174.700 0.231 0.000 1.003 173 T CA -0.858 61.345 62.100 0.171 0.000 1.005 173 T CB 1.220 70.168 68.868 0.135 0.000 1.097 173 T HN 0.306 nan 8.240 nan 0.000 0.532 174 S N 1.050 116.851 115.700 0.169 0.000 2.395 174 S HA 0.434 4.902 4.470 -0.002 0.000 0.207 174 S C -0.564 173.992 174.600 -0.072 0.000 1.454 174 S CA -0.724 57.515 58.200 0.067 0.000 1.211 174 S CB 0.509 63.901 63.200 0.320 0.000 1.093 174 S HN 0.680 nan 8.310 nan 0.000 0.472 175 V N 4.100 123.943 119.914 -0.118 0.000 2.406 175 V HA 0.287 4.405 4.120 -0.002 0.000 0.272 175 V C 0.324 176.346 176.094 -0.121 0.000 1.043 175 V CA -0.785 61.470 62.300 -0.075 0.000 0.915 175 V CB 1.167 32.988 31.823 -0.003 0.000 0.988 175 V HN 0.662 nan 8.190 nan 0.000 0.466 176 L N 6.544 127.706 121.223 -0.101 0.000 2.418 176 L HA 0.185 4.524 4.340 -0.002 0.000 0.274 176 L C 0.873 177.733 176.870 -0.016 0.000 1.135 176 L CA 0.892 55.687 54.840 -0.074 0.000 0.870 176 L CB 1.328 43.346 42.059 -0.069 0.000 1.154 176 L HN 0.535 nan 8.230 nan 0.000 0.462 177 V N 5.517 125.436 119.914 0.009 0.000 2.374 177 V HA 0.381 4.500 4.120 -0.002 0.000 0.241 177 V C 1.152 177.290 176.094 0.074 0.000 1.034 177 V CA 1.097 63.413 62.300 0.027 0.000 1.037 177 V CB -0.108 31.721 31.823 0.010 0.000 0.682 177 V HN 1.035 nan 8.190 nan 0.000 0.463 178 G N -1.204 107.684 108.800 0.145 0.000 2.345 178 G HA2 0.233 4.192 3.960 -0.002 0.000 0.285 178 G HA3 0.233 4.192 3.960 -0.002 0.000 0.285 178 G C -1.500 173.521 174.900 0.202 0.000 1.297 178 G CA -0.943 44.281 45.100 0.206 0.000 0.875 178 G HN 0.105 nan 8.290 nan 0.000 0.506 179 L N 1.157 122.402 121.223 0.036 0.000 2.453 179 L HA 0.477 4.815 4.340 -0.002 0.000 0.272 179 L C 1.424 178.218 176.870 -0.126 0.000 1.182 179 L CA 0.059 54.757 54.840 -0.237 0.000 0.858 179 L CB 0.815 42.725 42.059 -0.247 0.000 1.120 179 L HN 0.923 nan 8.230 nan 0.000 0.474 180 A N 0.000 122.729 122.820 -0.152 0.000 2.254 180 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 180 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 180 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486