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 2hkr_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 0.000 176.486 176.600 -0.189 0.000 1.382 71 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 71 E CB 0.000 29.714 29.700 0.024 0.000 0.812 72 V N 0.111 119.797 119.914 -0.380 0.000 2.970 72 V HA 0.087 -18.760 4.120 -38.279 0.000 0.260 72 V C 1.168 177.230 176.094 -0.052 0.000 1.100 72 V CA 1.615 63.582 62.300 -0.555 0.000 1.122 72 V CB -0.616 30.899 31.823 -0.513 0.000 0.721 72 V HN 0.140 nan 8.190 nan 0.000 0.483 73 N N 0.902 119.590 118.700 -0.021 0.000 2.398 73 N HA 0.137 -18.090 4.740 -38.279 0.000 0.188 73 N C 0.675 176.229 175.510 0.075 0.000 1.122 73 N CA 0.737 53.808 53.050 0.036 0.000 0.866 73 N CB 0.364 38.855 38.487 0.006 0.000 0.970 73 N HN 0.590 nan 8.380 nan 0.000 0.462 74 S N -0.580 115.193 115.700 0.120 0.000 2.508 74 S HA 0.172 -18.325 4.470 -38.279 0.000 0.284 74 S C 1.422 176.166 174.600 0.240 0.000 1.192 74 S CA -0.681 57.606 58.200 0.145 0.000 1.070 74 S CB 0.686 63.967 63.200 0.134 0.000 1.004 74 S HN 0.296 nan 8.310 nan 0.000 0.493 75 c N 2.812 121.509 118.600 0.163 0.000 2.419 75 c HA -0.011 -18.408 4.570 -38.279 0.000 0.283 75 c C 1.719 175.929 174.090 0.200 0.000 1.373 75 c CA 0.315 56.742 56.329 0.163 0.000 1.781 75 c CB -1.162 41.394 42.510 0.077 0.000 1.886 75 c HN 0.808 nan 8.230 nan 0.000 0.520 76 D N -1.124 119.386 120.400 0.183 0.000 2.340 76 D HA 0.026 -18.301 4.640 -38.279 0.000 0.220 76 D C 0.479 176.897 176.300 0.198 0.000 1.039 76 D CA 0.014 54.111 54.000 0.160 0.000 0.866 76 D CB -0.306 40.569 40.800 0.124 0.000 0.913 76 D HN 0.649 nan 8.370 nan 0.000 0.523 77 Y N 2.053 122.405 120.300 0.086 0.000 2.712 77 Y HA -0.147 -18.566 4.550 -38.281 0.000 0.333 77 Y C 1.787 177.636 175.900 -0.084 0.000 1.225 77 Y CA -0.662 57.424 58.100 -0.023 0.000 1.499 77 Y CB 0.571 38.920 38.460 -0.185 0.000 1.288 77 Y HN 0.096 nan 8.280 nan 0.000 0.575 78 W N 5.818 126.718 121.300 -0.667 0.000 2.350 78 W HA -0.178 -18.481 4.660 -38.273 0.000 0.289 78 W C 0.803 177.070 176.519 -0.420 0.000 1.215 78 W CA 1.292 58.367 57.345 -0.450 0.000 1.236 78 W CB -0.498 28.718 29.460 -0.406 0.000 1.130 78 W HN 0.614 nan 8.180 nan 0.000 0.541 79 R N -0.134 119.373 120.500 -1.655 0.000 2.280 79 R HA -0.073 -18.701 4.340 -38.279 0.000 0.207 79 R C 1.060 177.169 176.300 -0.319 0.000 1.043 79 R CA 0.824 56.173 56.100 -1.251 0.000 1.006 79 R CB -0.395 29.089 30.300 -1.360 0.000 0.885 79 R HN 0.199 nan 8.270 nan 0.000 0.467 80 H N -0.783 118.228 119.070 -0.099 0.000 2.568 80 H HA 0.044 -18.368 4.556 -38.280 0.000 0.302 80 H C 1.607 176.967 175.328 0.052 0.000 1.065 80 H CA -0.612 55.497 56.048 0.101 0.000 1.140 80 H CB -0.387 29.438 29.762 0.105 0.000 1.474 80 H HN 0.337 nan 8.280 nan 0.000 0.545 81 c N -0.873 117.837 118.600 0.184 0.000 2.456 81 c HA 0.399 -17.998 4.570 -38.279 0.000 0.279 81 c C 1.807 175.911 174.090 0.023 0.000 1.427 81 c CA 0.398 56.797 56.329 0.116 0.000 1.778 81 c CB -0.801 41.799 42.510 0.150 0.000 1.842 81 c HN 0.477 nan 8.230 nan 0.000 0.531 82 A N 0.197 122.951 122.820 -0.112 0.000 2.610 82 A HA 0.591 -18.057 4.320 -38.279 0.000 0.290 82 A C -0.004 177.129 177.584 -0.752 0.000 1.001 82 A CA -0.065 51.766 52.037 -0.343 0.000 1.004 82 A CB -0.115 18.769 19.000 -0.193 0.000 1.220 82 A HN 0.322 nan 8.150 nan 0.000 0.507 83 V N 1.552 121.110 119.914 -0.593 0.000 2.488 83 V HA 0.226 -18.621 4.120 -38.279 0.000 0.277 83 V C -0.366 175.539 176.094 -0.314 0.000 1.046 83 V CA -0.015 61.986 62.300 -0.497 0.000 0.986 83 V CB 1.217 32.885 31.823 -0.259 0.000 0.989 83 V HN 0.519 nan 8.190 nan 0.000 0.475 84 D N 3.866 124.080 120.400 -0.310 0.000 2.464 84 D HA 0.643 -17.684 4.640 -38.279 0.000 0.243 84 D C 0.125 176.233 176.300 -0.319 0.000 1.104 84 D CA 0.649 54.477 54.000 -0.287 0.000 0.883 84 D CB 0.904 41.525 40.800 -0.297 0.000 1.050 84 D HN 0.811 nan 8.370 nan 0.000 0.524 85 G N 1.559 110.170 108.800 -0.315 0.000 2.351 85 G HA2 0.174 -18.833 3.960 -38.279 0.000 0.279 85 G HA3 0.174 -18.833 3.960 -38.279 0.000 0.279 85 G C -1.466 173.217 174.900 -0.362 0.000 1.297 85 G CA -0.997 43.901 45.100 -0.338 0.000 0.886 85 G HN 0.200 nan 8.290 nan 0.000 0.493 86 F N 0.920 120.969 119.950 0.164 0.000 2.408 86 F HA 0.578 -17.858 4.527 -38.273 0.000 0.344 86 F C 0.997 176.757 175.800 -0.067 0.000 1.112 86 F CA -0.817 57.177 58.000 -0.011 0.000 1.096 86 F CB 1.515 40.456 39.000 -0.100 0.000 1.129 86 F HN 0.169 nan 8.300 nan 0.000 0.486 87 L N 3.304 124.558 121.223 0.051 0.000 2.477 87 L HA -0.013 -18.640 4.340 -38.279 0.000 0.272 87 L C 0.855 177.711 176.870 -0.023 0.000 1.157 87 L CA -0.400 54.404 54.840 -0.060 0.000 0.889 87 L CB 0.338 42.312 42.059 -0.142 0.000 1.158 87 L HN 0.941 nan 8.230 nan 0.000 0.473 88 c N 0.559 119.150 118.600 -0.015 0.000 2.410 88 c HA -0.157 -18.554 4.570 -38.279 0.000 0.281 88 c C 2.802 176.885 174.090 -0.012 0.000 1.318 88 c CA 1.169 57.487 56.329 -0.019 0.000 1.776 88 c CB -0.987 41.533 42.510 0.018 0.000 1.942 88 c HN 1.040 nan 8.230 nan 0.000 0.508 89 S N -0.945 114.753 115.700 -0.003 0.000 2.474 89 S HA -0.130 -18.627 4.470 -38.279 0.000 0.235 89 S C 1.247 175.839 174.600 -0.013 0.000 0.997 89 S CA 1.505 59.704 58.200 -0.002 0.000 0.949 89 S CB -0.765 62.440 63.200 0.009 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.339 118.927 118.600 -0.020 0.000 2.697 90 c HA 0.398 -17.999 4.570 -38.279 0.000 0.267 90 c C 1.547 175.612 174.090 -0.042 0.000 1.278 90 c CA -0.638 55.676 56.329 -0.025 0.000 1.708 90 c CB -1.688 40.811 42.510 -0.018 0.000 1.860 90 c HN 0.694 nan 8.230 nan 0.000 0.589 91 c N 0.504 119.077 118.600 -0.045 0.000 3.115 91 c HA 0.495 -17.903 4.570 -38.279 0.000 0.277 91 c C 1.832 175.925 174.090 0.006 0.000 1.460 91 c CA 0.390 56.684 56.329 -0.059 0.000 1.789 91 c CB -1.326 41.091 42.510 -0.156 0.000 2.674 91 c HN 0.758 nan 8.230 nan 0.000 0.582 92 G N 0.775 109.575 108.800 0.001 0.000 2.175 92 G HA2 -0.054 -19.061 3.960 -38.279 0.000 0.244 92 G HA3 -0.054 -19.062 3.960 -38.279 0.000 0.244 92 G C 0.343 175.251 174.900 0.015 0.000 0.982 92 G CA 0.207 45.313 45.100 0.010 0.000 0.641 92 G HN 0.794 nan 8.290 nan 0.000 0.527 93 G N -1.207 107.602 108.800 0.016 0.000 2.990 93 G HA2 0.947 -18.060 3.960 -38.279 0.000 0.208 93 G HA3 0.947 -18.060 3.960 -38.279 0.000 0.208 93 G C 0.162 175.067 174.900 0.008 0.000 1.334 93 G CA 0.872 45.983 45.100 0.017 0.000 1.024 93 G HN 1.458 nan 8.290 nan 0.000 0.574 94 T N -4.890 109.671 114.554 0.011 0.000 2.716 94 T HA 0.449 -18.168 4.350 -38.279 0.000 0.286 94 T C 1.549 176.265 174.700 0.026 0.000 1.052 94 T CA 0.774 62.880 62.100 0.009 0.000 1.024 94 T CB 0.944 69.812 68.868 -0.000 0.000 1.349 94 T HN 0.871 nan 8.240 nan 0.000 0.525 95 T N -1.317 113.257 114.554 0.033 0.000 2.929 95 T HA -0.027 -18.645 4.350 -38.279 0.000 0.271 95 T C 1.522 176.250 174.700 0.048 0.000 1.085 95 T CA 1.719 63.861 62.100 0.072 0.000 1.125 95 T CB -1.043 67.875 68.868 0.083 0.000 0.874 95 T HN 1.030 nan 8.240 nan 0.000 0.494 96 T N -0.803 113.763 114.554 0.019 0.000 3.170 96 T HA 0.359 -18.258 4.350 -38.279 0.000 0.288 96 T C 0.295 174.992 174.700 -0.005 0.000 0.992 96 T CA -0.041 62.059 62.100 0.001 0.000 0.909 96 T CB 0.184 69.043 68.868 -0.014 0.000 1.133 96 T HN 0.599 nan 8.240 nan 0.000 0.530 97 T N -0.772 113.787 114.554 0.008 0.000 2.912 97 T HA 0.593 -18.025 4.350 -38.279 0.000 0.299 97 T C -0.269 174.444 174.700 0.022 0.000 1.052 97 T CA -0.691 61.412 62.100 0.006 0.000 0.996 97 T CB 0.912 69.780 68.868 0.000 0.000 1.070 97 T HN 0.208 nan 8.240 nan 0.000 0.465 98 c N 3.999 122.614 118.600 0.025 0.000 2.601 98 c HA 0.492 -17.905 4.570 -38.279 0.000 0.409 98 c C -1.814 172.301 174.090 0.041 0.000 1.293 98 c CA -0.659 55.698 56.329 0.046 0.000 2.101 98 c CB -0.150 42.387 42.510 0.046 0.000 2.639 98 c HN 0.719 nan 8.230 nan 0.000 0.592 99 P HA 0.109 nan 4.420 nan 0.000 0.267 99 P C -2.482 174.825 177.300 0.011 0.000 1.201 99 P CA -0.530 62.604 63.100 0.057 0.000 0.775 99 P CB -0.304 31.485 31.700 0.148 0.000 0.854 100 P HA -0.003 nan 4.420 nan 0.000 0.261 100 P C 0.962 178.227 177.300 -0.058 0.000 1.173 100 P CA 1.579 64.664 63.100 -0.026 0.000 0.760 100 P CB -0.083 31.603 31.700 -0.023 0.000 0.783 101 G N 1.803 110.570 108.800 -0.055 0.000 2.159 101 G HA2 -0.213 -19.220 3.960 -38.279 0.000 0.256 101 G HA3 -0.213 -19.220 3.960 -38.279 0.000 0.256 101 G C 0.182 175.020 174.900 -0.104 0.000 0.977 101 G CA 0.283 45.338 45.100 -0.075 0.000 0.652 101 G HN 0.820 nan 8.290 nan 0.000 0.531 102 S N -0.622 115.021 115.700 -0.096 0.000 2.537 102 S HA 0.799 -17.699 4.470 -38.279 0.000 0.301 102 S C -0.324 174.270 174.600 -0.010 0.000 1.092 102 S CA 0.086 58.236 58.200 -0.083 0.000 1.048 102 S CB 2.520 65.660 63.200 -0.101 0.000 1.053 102 S HN 0.519 nan 8.310 nan 0.000 0.501 103 T N 4.050 118.612 114.554 0.014 0.000 2.794 103 T HA 0.547 -18.070 4.350 -38.279 0.000 0.280 103 T C -2.771 171.969 174.700 0.067 0.000 0.987 103 T CA -1.332 60.788 62.100 0.034 0.000 0.993 103 T CB 1.314 70.203 68.868 0.035 0.000 0.939 103 T HN 0.460 nan 8.240 nan 0.000 0.449 104 P HA 0.131 nan 4.420 nan 0.000 0.269 104 P C -0.212 177.169 177.300 0.135 0.000 1.209 104 P CA -0.425 62.726 63.100 0.085 0.000 0.776 104 P CB 0.310 32.021 31.700 0.019 0.000 0.876 105 S N 3.126 118.956 115.700 0.218 0.000 2.548 105 S HA 0.268 -18.229 4.470 -38.279 0.000 0.277 105 S C -1.545 173.246 174.600 0.318 0.000 1.315 105 S CA -0.974 57.385 58.200 0.265 0.000 1.050 105 S CB 0.429 63.817 63.200 0.313 0.000 0.918 105 S HN 0.371 nan 8.310 nan 0.000 0.497 106 P HA 0.144 nan 4.420 nan 0.000 0.236 106 P C 0.387 177.835 177.300 0.248 0.000 1.177 106 P CA 0.380 63.612 63.100 0.221 0.000 0.773 106 P CB -0.271 31.521 31.700 0.152 0.000 0.878 107 I N -3.148 117.557 120.570 0.226 0.000 2.957 107 I HA 0.749 -18.048 4.170 -38.279 0.000 0.310 107 I C -0.390 175.630 176.117 -0.161 0.000 1.063 107 I CA -1.206 60.155 61.300 0.102 0.000 1.033 107 I CB 2.421 40.624 38.000 0.337 0.000 1.230 107 I HN -0.194 nan 8.210 nan 0.000 0.447 111 G N 2.326 111.259 108.800 0.221 0.000 2.498 111 G HA2 0.722 -18.285 3.960 -38.279 0.000 0.312 111 G HA3 0.722 -18.285 3.960 -38.279 0.000 0.312 111 G C -1.189 173.807 174.900 0.160 0.000 1.230 111 G CA -0.423 44.838 45.100 0.268 0.000 0.968 111 G HN 0.421 nan 8.290 nan 0.000 0.481 112 T N 0.579 115.223 114.554 0.151 0.000 2.788 112 T HA 0.454 -18.164 4.350 -38.279 0.000 0.296 112 T C -0.491 174.324 174.700 0.193 0.000 1.009 112 T CA -0.147 62.041 62.100 0.148 0.000 0.949 112 T CB 0.362 69.293 68.868 0.104 0.000 0.946 112 T HN 0.573 nan 8.240 nan 0.000 0.453 113 c N 2.733 121.495 118.600 0.270 0.000 2.493 113 c HA 0.514 -17.883 4.570 -38.279 0.000 0.326 113 c C 0.195 174.550 174.090 0.442 0.000 1.200 113 c CA -1.012 55.528 56.329 0.352 0.000 1.739 113 c CB 0.424 43.151 42.510 0.360 0.000 2.300 113 c HN 0.960 nan 8.230 nan 0.000 0.500 114 H N 2.484 121.700 119.070 0.244 0.000 2.620 114 H HA 0.270 -18.142 4.556 -38.280 0.000 0.313 114 H C 0.183 175.445 175.328 -0.110 0.000 1.075 114 H CA 0.391 56.486 56.048 0.079 0.000 1.397 114 H CB 0.501 30.273 29.762 0.017 0.000 1.446 114 H HN 0.653 nan 8.280 nan 0.000 0.493 115 N N 6.512 124.660 118.700 -0.921 0.000 2.408 115 N HA 0.067 -18.160 4.740 -38.279 0.000 0.257 115 N C -2.004 172.821 175.510 -1.140 0.000 1.064 115 N CA -1.887 50.252 53.050 -1.518 0.000 0.952 115 N CB 1.432 39.152 38.487 -1.278 0.000 1.093 115 N HN 0.520 nan 8.380 nan 0.000 0.490 116 P HA -0.028 nan 4.420 nan 0.000 0.241 116 P C 0.446 177.406 177.300 -0.567 0.000 1.191 116 P CA 0.875 63.613 63.100 -0.602 0.000 0.771 116 P CB 0.376 31.769 31.700 -0.512 0.000 0.929 117 H N 1.067 119.920 119.070 -0.362 0.000 2.337 117 H HA -0.007 -18.418 4.556 -38.279 0.000 0.311 117 H C 1.376 176.594 175.328 -0.183 0.000 1.054 117 H CA 1.697 57.612 56.048 -0.222 0.000 1.385 117 H CB -0.598 29.038 29.762 -0.210 0.000 1.437 117 H HN 0.282 nan 8.280 nan 0.000 0.553 118 D N -0.633 119.710 120.400 -0.096 0.000 2.349 118 D HA 0.085 -18.242 4.640 -38.279 0.000 0.214 118 D C 1.538 177.775 176.300 -0.105 0.000 1.063 118 D CA 0.684 54.644 54.000 -0.067 0.000 0.847 118 D CB 0.001 40.792 40.800 -0.015 0.000 0.933 118 D HN 0.454 nan 8.370 nan 0.000 0.513 119 G N 0.279 108.943 108.800 -0.226 0.000 2.155 119 G HA2 -0.340 -19.347 3.960 -38.279 0.000 0.257 119 G HA3 -0.340 -19.347 3.960 -38.279 0.000 0.257 119 G C 0.120 174.946 174.900 -0.123 0.000 0.983 119 G CA 0.517 45.516 45.100 -0.170 0.000 0.676 119 G HN 0.497 nan 8.290 nan 0.000 0.528 120 K N 0.320 120.599 120.400 -0.203 0.000 2.098 120 K HA 0.528 -18.119 4.320 -38.279 0.000 0.258 120 K C -0.723 175.756 176.600 -0.201 0.000 0.973 120 K CA -0.875 55.303 56.287 -0.182 0.000 0.898 120 K CB 0.857 33.199 32.500 -0.264 0.000 1.057 120 K HN 0.045 nan 8.250 nan 0.000 0.447 121 D N 0.930 121.229 120.400 -0.168 0.000 2.177 121 D HA 0.258 -18.069 4.640 -38.279 0.000 0.247 121 D C -0.994 175.172 176.300 -0.223 0.000 1.063 121 D CA 0.019 53.999 54.000 -0.033 0.000 0.867 121 D CB 0.680 41.507 40.800 0.046 0.000 1.168 121 D HN 0.244 nan 8.370 nan 0.000 0.445 122 Y N 0.265 120.645 120.300 0.132 0.000 2.499 122 Y HA 0.388 -18.032 4.550 -38.282 0.000 0.347 122 Y C 0.055 176.023 175.900 0.114 0.000 0.987 122 Y CA -0.994 57.194 58.100 0.147 0.000 1.044 122 Y CB 1.391 40.018 38.460 0.279 0.000 1.245 122 Y HN 0.082 nan 8.280 nan 0.000 0.461 123 L N 4.830 126.170 121.223 0.196 0.000 2.319 123 L HA 0.307 -18.320 4.340 -38.279 0.000 0.280 123 L C -0.775 176.118 176.870 0.039 0.000 1.099 123 L CA -0.217 54.679 54.840 0.092 0.000 0.828 123 L CB 0.218 42.304 42.059 0.044 0.000 1.150 123 L HN 0.403 nan 8.230 nan 0.000 0.442 124 I N 2.631 123.160 120.570 -0.069 0.000 2.406 124 I HA 0.228 -18.569 4.170 -38.279 0.000 0.290 124 I C 0.200 176.036 176.117 -0.468 0.000 0.999 124 I CA -0.379 60.739 61.300 -0.304 0.000 1.124 124 I CB 1.776 39.500 38.000 -0.460 0.000 1.289 124 I HN 0.528 nan 8.210 nan 0.000 0.441 125 S N 5.797 121.261 115.700 -0.394 0.000 2.429 125 S HA 0.496 -18.001 4.470 -38.279 0.000 0.302 125 S C -0.783 173.585 174.600 -0.387 0.000 1.115 125 S CA -0.551 57.452 58.200 -0.328 0.000 1.095 125 S CB 0.359 63.497 63.200 -0.103 0.000 0.987 125 S HN 0.389 nan 8.310 nan 0.000 0.474 126 Y N 3.130 123.345 120.300 -0.142 0.000 2.817 126 Y HA 0.235 -18.202 4.550 -38.312 0.000 0.339 126 Y C 1.194 177.032 175.900 -0.103 0.000 1.281 126 Y CA -0.680 57.378 58.100 -0.071 0.000 1.564 126 Y CB -0.183 38.235 38.460 -0.070 0.000 1.628 126 Y HN 0.661 nan 8.280 nan 0.000 0.489 127 H N 1.396 120.504 119.070 0.064 0.000 2.732 127 H HA 0.048 -18.331 4.556 -38.225 0.000 0.351 127 H C -0.340 175.094 175.328 0.177 0.000 1.090 127 H CA 0.145 56.249 56.048 0.094 0.000 1.431 127 H CB 0.957 30.750 29.762 0.051 0.000 1.447 127 H HN 0.495 nan 8.280 nan 0.000 0.582 128 D N 1.355 121.961 120.400 0.342 0.000 2.340 128 D HA 0.188 -18.139 4.640 -38.279 0.000 0.251 128 D C -0.139 176.318 176.300 0.261 0.000 1.080 128 D CA -0.214 53.999 54.000 0.356 0.000 0.971 128 D CB 1.290 42.376 40.800 0.476 0.000 1.137 128 D HN 0.400 nan 8.370 nan 0.000 0.475 129 c N 1.081 119.797 118.600 0.193 0.000 2.355 129 c HA 0.667 -17.731 4.570 -38.279 0.000 0.332 129 c C 0.189 174.356 174.090 0.127 0.000 1.255 129 c CA -0.638 55.776 56.329 0.142 0.000 1.792 129 c CB 0.146 42.735 42.510 0.131 0.000 2.300 129 c HN 0.559 nan 8.230 nan 0.000 0.515 130 c N 0.727 119.393 118.600 0.110 0.000 3.044 130 c HA 0.897 -17.500 4.570 -38.279 0.000 0.315 130 c C 1.079 175.192 174.090 0.038 0.000 1.320 130 c CA 0.415 56.807 56.329 0.105 0.000 1.582 130 c CB 0.903 43.496 42.510 0.139 0.000 2.039 130 c HN 1.287 nan 8.230 nan 0.000 0.466 131 G N 1.241 110.062 108.800 0.036 0.000 2.141 131 G HA2 -0.169 -19.176 3.960 -38.279 0.000 0.242 131 G HA3 -0.169 -19.176 3.960 -38.279 0.000 0.242 131 G C -0.392 174.471 174.900 -0.061 0.000 0.982 131 G CA 0.371 45.470 45.100 -0.003 0.000 0.662 131 G HN 0.750 nan 8.290 nan 0.000 0.527 132 K N 0.318 120.659 120.400 -0.098 0.000 2.477 132 K HA 0.594 -18.053 4.320 -38.279 0.000 0.255 132 K C 0.626 177.211 176.600 -0.025 0.000 0.952 132 K CA -0.261 55.925 56.287 -0.170 0.000 0.826 132 K CB 1.736 33.921 32.500 -0.525 0.000 1.331 132 K HN 0.246 nan 8.250 nan 0.000 0.437 133 T N -1.099 113.459 114.554 0.006 0.000 2.766 133 T HA 0.318 -18.299 4.350 -38.279 0.000 0.295 133 T C 0.547 175.315 174.700 0.114 0.000 1.024 133 T CA -0.881 61.255 62.100 0.061 0.000 1.018 133 T CB 0.694 69.578 68.868 0.027 0.000 1.002 133 T HN 0.604 nan 8.240 nan 0.000 0.532 134 A N 0.141 122.996 122.820 0.059 0.000 2.566 134 A HA 0.172 -18.476 4.320 -38.279 0.000 0.245 134 A C 1.859 179.253 177.584 -0.318 0.000 1.056 134 A CA -0.117 51.893 52.037 -0.045 0.000 0.757 134 A CB -0.838 18.203 19.000 0.068 0.000 0.979 134 A HN 1.170 nan 8.150 nan 0.000 0.508 135 c N 2.482 120.694 118.600 -0.647 0.000 2.429 135 c HA 0.217 -18.181 4.570 -38.279 0.000 0.277 135 c C 2.249 175.866 174.090 -0.788 0.000 1.262 135 c CA 1.700 57.614 56.329 -0.691 0.000 1.733 135 c CB -1.526 40.498 42.510 -0.810 0.000 2.010 135 c HN 2.156 nan 8.230 nan 0.000 0.483 136 G N 0.244 108.068 108.800 -1.628 0.000 2.176 136 G HA2 -0.231 -19.238 3.960 -38.279 0.000 0.253 136 G HA3 -0.231 -19.238 3.960 -38.279 0.000 0.253 136 G C 0.133 174.736 174.900 -0.494 0.000 0.979 136 G CA 0.498 44.950 45.100 -1.080 0.000 0.641 136 G HN 0.702 nan 8.290 nan 0.000 0.530 137 R N -1.423 118.848 120.500 -0.382 0.000 2.589 137 R HA 0.623 -18.004 4.340 -38.279 0.000 0.293 137 R C 0.906 177.267 176.300 0.101 0.000 0.963 137 R CA -0.006 56.047 56.100 -0.077 0.000 0.905 137 R CB 1.246 31.488 30.300 -0.098 0.000 1.144 137 R HN 0.664 nan 8.270 nan 0.000 0.459 138 c N 1.887 120.548 118.600 0.102 0.000 4.209 138 c HA -0.139 -18.537 4.570 -38.279 0.000 0.305 138 c C 0.545 174.726 174.090 0.152 0.000 1.339 138 c CA 0.385 56.774 56.329 0.099 0.000 2.062 138 c CB -2.405 40.133 42.510 0.047 0.000 1.307 138 c HN 0.794 nan 8.230 nan 0.000 0.706 139 Q N -0.171 119.755 119.800 0.209 0.000 2.311 139 Q HA 0.435 -18.193 4.340 -38.279 0.000 0.272 139 Q C 0.027 176.015 176.000 -0.021 0.000 1.012 139 Q CA 0.400 56.251 55.803 0.080 0.000 0.891 139 Q CB 0.477 29.272 28.738 0.095 0.000 1.201 139 Q HN 0.812 nan 8.270 nan 0.000 0.391 140 c N 3.438 121.977 118.600 -0.101 0.000 2.779 140 c HA 0.514 -17.883 4.570 -38.279 0.000 0.314 140 c C -0.060 173.950 174.090 -0.132 0.000 1.231 140 c CA -0.840 55.436 56.329 -0.087 0.000 1.652 140 c CB 1.601 44.063 42.510 -0.079 0.000 2.198 140 c HN 0.978 nan 8.230 nan 0.000 0.483 141 N N 0.563 119.202 118.700 -0.102 0.000 2.673 141 N HA 0.222 -18.005 4.740 -38.279 0.000 0.265 141 N C -0.910 174.546 175.510 -0.091 0.000 1.709 141 N CA 0.060 53.038 53.050 -0.119 0.000 0.792 141 N CB 0.557 38.980 38.487 -0.105 0.000 1.286 141 N HN 0.747 nan 8.380 nan 0.000 0.506 142 T N 0.305 114.802 114.554 -0.095 0.000 2.907 142 T HA 0.351 -18.266 4.350 -38.279 0.000 0.284 142 T C 0.499 175.149 174.700 -0.084 0.000 1.004 142 T CA -0.380 61.684 62.100 -0.061 0.000 1.063 142 T CB 1.680 70.534 68.868 -0.023 0.000 0.992 142 T HN 0.127 nan 8.240 nan 0.000 0.483 143 Q N 0.680 120.452 119.800 -0.046 0.000 2.084 143 Q HA 0.151 -18.477 4.340 -38.279 0.000 0.230 143 Q C -0.187 175.808 176.000 -0.010 0.000 0.806 143 Q CA -0.144 55.634 55.803 -0.042 0.000 1.083 143 Q CB 0.655 29.372 28.738 -0.035 0.000 1.208 143 Q HN 0.612 nan 8.270 nan 0.000 0.462 144 T N 1.787 116.346 114.554 0.009 0.000 2.793 144 T HA 0.084 -18.533 4.350 -38.279 0.000 0.289 144 T C 0.782 175.509 174.700 0.045 0.000 0.956 144 T CA 0.340 62.462 62.100 0.036 0.000 1.177 144 T CB 0.151 69.058 68.868 0.065 0.000 0.897 144 T HN 0.363 nan 8.240 nan 0.000 0.533 145 R N 0.095 120.619 120.500 0.040 0.000 3.989 145 R HA -0.145 -18.773 4.340 -38.279 0.000 0.377 145 R C 0.332 176.656 176.300 0.041 0.000 1.158 145 R CA 0.727 56.855 56.100 0.045 0.000 1.035 145 R CB -0.848 29.489 30.300 0.062 0.000 1.557 145 R HN 0.647 nan 8.270 nan 0.000 0.551 146 E N 1.693 121.908 120.200 0.026 0.000 2.373 146 E HA 0.107 -18.510 4.350 -38.279 0.000 0.267 146 E C -0.223 176.391 176.600 0.023 0.000 1.032 146 E CA 0.380 56.793 56.400 0.021 0.000 0.889 146 E CB 0.595 30.290 29.700 -0.007 0.000 0.984 146 E HN 0.052 nan 8.360 nan 0.000 0.425 147 R N 3.420 123.935 120.500 0.025 0.000 2.867 147 R HA 0.504 -18.123 4.340 -38.279 0.000 0.268 147 R C -2.322 173.895 176.300 -0.139 0.000 1.014 147 R CA -2.216 53.853 56.100 -0.052 0.000 0.946 147 R CB 0.860 31.125 30.300 -0.059 0.000 1.208 147 R HN 0.400 nan 8.270 nan 0.000 0.477 148 P HA 0.095 nan 4.420 nan 0.000 0.275 148 P C 0.776 177.511 177.300 -0.940 0.000 1.270 148 P CA -0.124 62.533 63.100 -0.738 0.000 0.791 148 P CB 0.356 31.620 31.700 -0.727 0.000 1.089 149 G N -0.657 107.552 108.800 -0.985 0.000 2.559 149 G HA2 -0.217 -19.224 3.960 -38.279 0.000 0.216 149 G HA3 -0.217 -19.224 3.960 -38.279 0.000 0.216 149 G C 0.846 175.700 174.900 -0.076 0.000 1.126 149 G CA 0.446 45.308 45.100 -0.397 0.000 0.778 149 G HN 0.624 nan 8.290 nan 0.000 0.543 150 Y N -0.199 120.072 120.300 -0.049 0.000 2.583 150 Y HA 0.339 -18.070 4.550 -38.265 0.000 0.293 150 Y C 0.753 176.688 175.900 0.058 0.000 1.157 150 Y CA -0.506 57.593 58.100 -0.003 0.000 1.315 150 Y CB -0.121 38.325 38.460 -0.023 0.000 1.021 150 Y HN 0.213 nan 8.280 nan 0.000 0.536 151 E N 0.299 120.466 120.200 -0.055 0.000 3.167 151 E HA 0.111 -18.506 4.350 -38.279 0.000 0.212 151 E C -0.172 176.516 176.600 0.145 0.000 1.143 151 E CA -0.452 56.004 56.400 0.093 0.000 1.002 151 E CB -0.080 29.642 29.700 0.035 0.000 1.315 151 E HN 0.254 nan 8.360 nan 0.000 0.422 152 F N 0.471 120.431 119.950 0.018 0.000 2.134 152 F HA -0.121 -18.399 4.527 -38.007 0.000 0.299 152 F C 1.121 176.911 175.800 -0.018 0.000 1.097 152 F CA 1.249 59.209 58.000 -0.066 0.000 1.264 152 F CB 0.087 38.956 39.000 -0.219 0.000 1.001 152 F HN 0.320 nan 8.300 nan 0.000 0.479 153 F N -0.416 119.653 119.950 0.199 0.000 2.811 153 F HA 0.092 -18.335 4.527 -38.256 0.000 0.301 153 F C 1.427 177.193 175.800 -0.056 0.000 1.151 153 F CA 0.347 58.329 58.000 -0.030 0.000 1.412 153 F CB -0.391 38.560 39.000 -0.081 0.000 1.113 153 F HN -0.111 nan 8.300 nan 0.000 0.579 154 L N -1.137 120.166 121.223 0.133 0.000 2.667 154 L HA 0.157 -18.470 4.340 -38.279 0.000 0.232 154 L C -0.146 176.784 176.870 0.100 0.000 1.138 154 L CA -0.096 54.800 54.840 0.094 0.000 0.921 154 L CB -0.287 41.822 42.059 0.084 0.000 1.180 154 L HN 0.036 nan 8.230 nan 0.000 0.487 155 H N 1.097 120.152 119.070 -0.024 0.000 2.459 155 H HA 0.266 -18.147 4.556 -38.281 0.000 0.332 155 H C 0.360 175.688 175.328 0.000 0.000 1.094 155 H CA -0.891 55.120 56.048 -0.061 0.000 1.224 155 H CB 1.069 30.755 29.762 -0.127 0.000 1.449 155 H HN 0.045 nan 8.280 nan 0.000 0.484 156 N N 2.313 120.746 118.700 -0.445 0.000 2.238 156 N HA 0.023 -18.204 4.740 -38.279 0.000 0.235 156 N C -0.717 174.469 175.510 -0.540 0.000 1.209 156 N CA -0.291 52.536 53.050 -0.371 0.000 0.879 156 N CB 0.360 38.703 38.487 -0.241 0.000 1.136 156 N HN 0.420 nan 8.380 nan 0.000 0.517 157 D N 0.464 120.314 120.400 -0.916 0.000 2.358 157 D HA 0.082 -18.245 4.640 -38.279 0.000 0.224 157 D C 0.366 176.372 176.300 -0.489 0.000 1.123 157 D CA 0.088 53.745 54.000 -0.572 0.000 0.833 157 D CB 0.862 41.480 40.800 -0.303 0.000 0.946 157 D HN 0.333 nan 8.370 nan 0.000 0.505 158 V N -1.658 117.877 119.914 -0.632 0.000 2.919 158 V HA 0.502 -18.345 4.120 -38.279 0.000 0.316 158 V C -0.019 175.664 176.094 -0.685 0.000 1.077 158 V CA -1.299 60.650 62.300 -0.585 0.000 0.977 158 V CB 2.073 33.505 31.823 -0.653 0.000 1.039 158 V HN -0.231 nan 8.190 nan 0.000 0.441 159 N N 1.887 120.264 118.700 -0.538 0.000 2.402 159 N HA 0.211 -18.017 4.740 -38.279 0.000 0.252 159 N C 0.041 175.308 175.510 -0.406 0.000 1.118 159 N CA -0.284 52.517 53.050 -0.414 0.000 0.945 159 N CB 0.244 38.597 38.487 -0.222 0.000 1.147 159 N HN 0.885 nan 8.380 nan 0.000 0.495 160 W N 2.192 123.425 121.300 -0.112 0.000 2.961 160 W HA 0.054 4.512 4.660 -0.336 0.000 0.240 160 W C 1.401 177.957 176.519 0.062 0.000 1.305 160 W CA -0.370 56.950 57.345 -0.041 0.000 1.465 160 W CB 0.129 29.552 29.460 -0.062 0.000 1.135 160 W HN 0.566 nan 8.180 nan 0.000 0.688 161 c N 0.971 119.709 118.600 0.230 0.000 2.539 161 c HA -0.081 -18.479 4.570 -38.279 0.000 0.271 161 c C 2.669 176.841 174.090 0.137 0.000 1.412 161 c CA 0.400 56.858 56.329 0.214 0.000 1.729 161 c CB -1.816 40.839 42.510 0.241 0.000 1.739 161 c HN 0.516 nan 8.230 nan 0.000 0.570 162 M N 0.352 119.994 119.600 0.070 0.000 2.346 162 M HA -0.055 -18.542 4.480 -38.279 0.000 0.263 162 M C 1.682 178.027 176.300 0.076 0.000 1.064 162 M CA 2.342 57.659 55.300 0.028 0.000 1.083 162 M CB -0.405 32.160 32.600 -0.058 0.000 1.399 162 M HN 0.214 nan 8.290 nan 0.000 0.435 163 A N 0.392 123.289 122.820 0.128 0.000 2.390 163 A HA 0.303 -18.344 4.320 -38.279 0.000 0.232 163 A C 0.342 177.998 177.584 0.119 0.000 1.233 163 A CA -0.551 51.564 52.037 0.130 0.000 0.907 163 A CB -0.291 18.812 19.000 0.172 0.000 0.967 163 A HN 0.566 nan 8.150 nan 0.000 0.512 164 N N 0.050 118.823 118.700 0.120 0.000 2.399 164 N HA 0.013 -18.215 4.740 -38.279 0.000 0.250 164 N C 0.795 176.352 175.510 0.078 0.000 1.272 164 N CA 0.074 53.186 53.050 0.105 0.000 0.928 164 N CB 0.728 39.283 38.487 0.114 0.000 1.158 164 N HN 0.473 nan 8.380 nan 0.000 0.463 165 E N 0.662 120.901 120.200 0.065 0.000 2.085 165 E HA -0.187 -18.804 4.350 -38.279 0.000 0.194 165 E C 0.094 176.721 176.600 0.045 0.000 0.994 165 E CA 1.096 57.525 56.400 0.049 0.000 0.801 165 E CB 0.213 29.937 29.700 0.040 0.000 0.743 165 E HN 0.406 nan 8.360 nan 0.000 0.453 166 N N -0.546 118.183 118.700 0.049 0.000 2.399 166 N HA 0.034 -18.193 4.740 -38.279 0.000 0.280 166 N C -0.295 175.256 175.510 0.068 0.000 1.008 166 N CA 0.063 53.142 53.050 0.048 0.000 0.894 166 N CB 1.705 40.213 38.487 0.034 0.000 1.273 166 N HN 0.023 nan 8.380 nan 0.000 0.486 167 S N 0.986 116.728 115.700 0.071 0.000 2.593 167 S HA 0.022 -18.475 4.470 -38.279 0.000 0.217 167 S C 0.515 175.185 174.600 0.118 0.000 0.966 167 S CA -0.182 58.073 58.200 0.091 0.000 0.914 167 S CB -0.324 62.917 63.200 0.068 0.000 0.776 167 S HN 0.480 nan 8.310 nan 0.000 0.523 168 T N 3.754 118.370 114.554 0.104 0.000 2.902 168 T HA 0.202 -18.415 4.350 -38.279 0.000 0.301 168 T C -0.523 174.291 174.700 0.190 0.000 1.012 168 T CA -0.104 62.074 62.100 0.129 0.000 1.151 168 T CB -0.110 68.808 68.868 0.083 0.000 0.946 168 T HN 0.366 nan 8.240 nan 0.000 0.542 169 F N 3.561 123.570 119.950 0.099 0.000 2.424 169 F HA 0.346 -18.088 4.527 -38.268 0.000 0.356 169 F C 0.876 176.804 175.800 0.213 0.000 1.110 169 F CA -0.749 57.331 58.000 0.134 0.000 1.161 169 F CB 0.767 39.822 39.000 0.092 0.000 1.115 169 F HN 0.717 nan 8.300 nan 0.000 0.507 170 H N 4.981 123.625 119.070 -0.711 0.000 2.368 170 H HA 0.297 -18.116 4.556 -38.282 0.000 0.311 170 H C -0.073 174.806 175.328 -0.748 0.000 1.042 170 H CA 1.201 56.913 56.048 -0.560 0.000 1.377 170 H CB 0.442 30.048 29.762 -0.261 0.000 1.473 170 H HN 0.705 nan 8.280 nan 0.000 0.593 171 c N -1.705 116.376 118.600 -0.866 0.000 3.295 171 c HA 0.705 -17.692 4.570 -38.279 0.000 0.341 171 c C -0.805 173.267 174.090 -0.030 0.000 1.418 171 c CA -0.723 55.336 56.329 -0.451 0.000 1.240 171 c CB 1.364 43.686 42.510 -0.315 0.000 1.562 171 c HN 0.394 nan 8.230 nan 0.000 0.457 172 T N 2.099 116.755 114.554 0.170 0.000 2.807 172 T HA 0.746 -17.871 4.350 -38.279 0.000 0.279 172 T C 0.242 175.039 174.700 0.162 0.000 0.993 172 T CA -0.003 62.247 62.100 0.251 0.000 0.970 172 T CB 1.548 70.562 68.868 0.243 0.000 0.950 172 T HN 1.153 nan 8.240 nan 0.000 0.441 173 T N -0.320 114.352 114.554 0.196 0.000 2.936 173 T HA 0.660 -17.957 4.350 -38.279 0.000 0.282 173 T C -0.167 174.660 174.700 0.211 0.000 1.003 173 T CA -0.856 61.341 62.100 0.162 0.000 1.005 173 T CB 1.184 70.127 68.868 0.126 0.000 1.097 173 T HN 0.310 nan 8.240 nan 0.000 0.532 174 S N 1.030 116.818 115.700 0.147 0.000 2.395 174 S HA 0.436 -18.061 4.470 -38.279 0.000 0.207 174 S C -0.571 173.971 174.600 -0.097 0.000 1.454 174 S CA -0.731 57.486 58.200 0.028 0.000 1.211 174 S CB 0.517 63.901 63.200 0.306 0.000 1.093 174 S HN 0.677 nan 8.310 nan 0.000 0.472 175 V N 4.055 123.883 119.914 -0.144 0.000 2.406 175 V HA 0.292 -18.556 4.120 -38.279 0.000 0.272 175 V C 0.253 176.271 176.094 -0.128 0.000 1.043 175 V CA -0.800 61.448 62.300 -0.087 0.000 0.915 175 V CB 1.177 32.992 31.823 -0.013 0.000 0.988 175 V HN 0.643 nan 8.190 nan 0.000 0.466 176 L N 6.567 127.728 121.223 -0.104 0.000 2.433 176 L HA 0.195 -18.432 4.340 -38.279 0.000 0.275 176 L C 0.876 177.739 176.870 -0.012 0.000 1.128 176 L CA 0.945 55.742 54.840 -0.072 0.000 0.875 176 L CB 1.270 43.287 42.059 -0.069 0.000 1.171 176 L HN 0.534 nan 8.230 nan 0.000 0.463 177 V N 5.412 125.335 119.914 0.015 0.000 2.374 177 V HA 0.393 -18.454 4.120 -38.279 0.000 0.241 177 V C 1.145 177.285 176.094 0.077 0.000 1.034 177 V CA 1.103 63.422 62.300 0.031 0.000 1.037 177 V CB -0.061 31.770 31.823 0.013 0.000 0.682 177 V HN 1.014 nan 8.190 nan 0.000 0.463 178 G N -1.282 107.606 108.800 0.147 0.000 2.333 178 G HA2 0.262 -18.745 3.960 -38.279 0.000 0.288 178 G HA3 0.262 -18.745 3.960 -38.279 0.000 0.288 178 G C -1.534 173.488 174.900 0.202 0.000 1.286 178 G CA -0.931 44.288 45.100 0.198 0.000 0.865 178 G HN 0.092 nan 8.290 nan 0.000 0.506 179 L N 1.153 122.399 121.223 0.037 0.000 2.453 179 L HA 0.480 -18.148 4.340 -38.279 0.000 0.272 179 L C 1.479 178.273 176.870 -0.127 0.000 1.182 179 L CA 0.004 54.702 54.840 -0.237 0.000 0.858 179 L CB 0.878 42.785 42.059 -0.254 0.000 1.120 179 L HN 0.924 nan 8.230 nan 0.000 0.474 180 A N 0.000 122.727 122.820 -0.154 0.000 2.254 180 A HA 0.000 -18.647 4.320 -38.279 0.000 0.244 180 A CA 0.000 51.999 52.037 -0.063 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