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 2agy_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.484 176.600 -0.194 0.000 1.382 71 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 71 E CB 0.000 29.716 29.700 0.026 0.000 0.812 72 V N 0.232 119.900 119.914 -0.409 0.000 2.913 72 V HA 0.055 -20.172 4.120 -40.578 0.000 0.260 72 V C 1.173 177.246 176.094 -0.036 0.000 1.098 72 V CA 1.692 63.646 62.300 -0.577 0.000 1.121 72 V CB -0.678 30.829 31.823 -0.526 0.000 0.714 72 V HN 0.145 nan 8.190 nan 0.000 0.487 73 N N 0.933 119.623 118.700 -0.017 0.000 2.398 73 N HA 0.127 -19.480 4.740 -40.578 0.000 0.188 73 N C 0.693 176.249 175.510 0.078 0.000 1.122 73 N CA 0.793 53.865 53.050 0.038 0.000 0.866 73 N CB 0.340 38.831 38.487 0.006 0.000 0.970 73 N HN 0.619 nan 8.380 nan 0.000 0.462 74 S N -0.712 115.066 115.700 0.130 0.000 2.541 74 S HA 0.183 -19.695 4.470 -40.578 0.000 0.283 74 S C 1.430 176.178 174.600 0.247 0.000 1.196 74 S CA -0.681 57.611 58.200 0.152 0.000 1.062 74 S CB 0.795 64.079 63.200 0.141 0.000 1.009 74 S HN 0.278 nan 8.310 nan 0.000 0.502 75 c N 2.624 121.323 118.600 0.165 0.000 2.419 75 c HA -0.011 -19.788 4.570 -40.578 0.000 0.283 75 c C 1.711 175.921 174.090 0.201 0.000 1.373 75 c CA 0.410 56.836 56.329 0.162 0.000 1.781 75 c CB -1.139 41.416 42.510 0.076 0.000 1.886 75 c HN 0.818 nan 8.230 nan 0.000 0.520 76 D N -1.180 119.331 120.400 0.184 0.000 2.340 76 D HA 0.027 -19.680 4.640 -40.578 0.000 0.220 76 D C 0.457 176.875 176.300 0.198 0.000 1.039 76 D CA 0.009 54.106 54.000 0.162 0.000 0.866 76 D CB -0.305 40.569 40.800 0.124 0.000 0.913 76 D HN 0.648 nan 8.370 nan 0.000 0.523 77 Y N 2.020 122.375 120.300 0.091 0.000 2.712 77 Y HA -0.138 -19.936 4.550 -40.581 0.000 0.333 77 Y C 1.765 177.616 175.900 -0.081 0.000 1.225 77 Y CA -0.668 57.422 58.100 -0.017 0.000 1.499 77 Y CB 0.589 38.943 38.460 -0.177 0.000 1.288 77 Y HN 0.085 nan 8.280 nan 0.000 0.575 78 W N 5.904 126.771 121.300 -0.721 0.000 2.374 78 W HA -0.144 -19.827 4.660 -40.573 0.000 0.288 78 W C 0.792 177.052 176.519 -0.432 0.000 1.218 78 W CA 1.189 58.255 57.345 -0.465 0.000 1.245 78 W CB -0.483 28.732 29.460 -0.409 0.000 1.126 78 W HN 0.614 nan 8.180 nan 0.000 0.545 79 R N -0.045 119.444 120.500 -1.685 0.000 2.280 79 R HA -0.080 -20.087 4.340 -40.578 0.000 0.207 79 R C 0.965 177.074 176.300 -0.319 0.000 1.043 79 R CA 0.811 56.164 56.100 -1.245 0.000 1.006 79 R CB -0.451 29.073 30.300 -1.294 0.000 0.885 79 R HN 0.241 nan 8.270 nan 0.000 0.467 80 H N -0.432 118.579 119.070 -0.098 0.000 2.537 80 H HA 0.045 -19.747 4.556 -40.580 0.000 0.295 80 H C 1.750 177.106 175.328 0.046 0.000 1.054 80 H CA -0.625 55.482 56.048 0.098 0.000 1.156 80 H CB -0.391 29.433 29.762 0.103 0.000 1.468 80 H HN 0.325 nan 8.280 nan 0.000 0.551 81 c N -0.780 117.926 118.600 0.177 0.000 2.437 81 c HA 0.373 -19.404 4.570 -40.578 0.000 0.283 81 c C 1.831 175.930 174.090 0.016 0.000 1.424 81 c CA 0.415 56.811 56.329 0.111 0.000 1.782 81 c CB -0.834 41.764 42.510 0.147 0.000 1.833 81 c HN 0.473 nan 8.230 nan 0.000 0.532 82 A N 0.134 122.879 122.820 -0.126 0.000 2.643 82 A HA 0.585 -19.442 4.320 -40.578 0.000 0.295 82 A C 0.033 177.161 177.584 -0.760 0.000 1.065 82 A CA -0.066 51.758 52.037 -0.355 0.000 0.986 82 A CB -0.115 18.763 19.000 -0.204 0.000 1.212 82 A HN 0.325 nan 8.150 nan 0.000 0.516 83 V N 1.671 121.220 119.914 -0.609 0.000 2.470 83 V HA 0.200 -20.027 4.120 -40.578 0.000 0.276 83 V C -0.358 175.550 176.094 -0.310 0.000 1.040 83 V CA 0.047 62.052 62.300 -0.492 0.000 1.008 83 V CB 1.103 32.773 31.823 -0.256 0.000 0.990 83 V HN 0.514 nan 8.190 nan 0.000 0.477 84 D N 3.985 124.202 120.400 -0.306 0.000 2.461 84 D HA 0.646 -19.061 4.640 -40.578 0.000 0.240 84 D C 0.125 176.238 176.300 -0.312 0.000 1.094 84 D CA 0.660 54.490 54.000 -0.283 0.000 0.868 84 D CB 0.962 41.586 40.800 -0.294 0.000 1.062 84 D HN 0.806 nan 8.370 nan 0.000 0.530 85 G N 1.592 110.205 108.800 -0.312 0.000 2.352 85 G HA2 0.179 -20.208 3.960 -40.578 0.000 0.283 85 G HA3 0.179 -20.208 3.960 -40.578 0.000 0.283 85 G C -1.480 173.213 174.900 -0.345 0.000 1.308 85 G CA -1.002 43.910 45.100 -0.314 0.000 0.892 85 G HN 0.209 nan 8.290 nan 0.000 0.504 86 F N 0.736 120.783 119.950 0.162 0.000 2.420 86 F HA 0.592 -19.224 4.527 -40.572 0.000 0.342 86 F C 0.972 176.730 175.800 -0.070 0.000 1.113 86 F CA -0.836 57.157 58.000 -0.012 0.000 1.059 86 F CB 1.575 40.517 39.000 -0.097 0.000 1.128 86 F HN 0.172 nan 8.300 nan 0.000 0.475 87 L N 3.168 124.424 121.223 0.055 0.000 2.477 87 L HA 0.018 -19.989 4.340 -40.578 0.000 0.272 87 L C 0.816 177.669 176.870 -0.027 0.000 1.157 87 L CA -0.421 54.383 54.840 -0.061 0.000 0.889 87 L CB 0.459 42.429 42.059 -0.149 0.000 1.158 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.541 119.130 118.600 -0.018 0.000 2.419 88 c HA -0.156 -19.933 4.570 -40.578 0.000 0.281 88 c C 2.799 176.880 174.090 -0.015 0.000 1.336 88 c CA 1.206 57.522 56.329 -0.022 0.000 1.770 88 c CB -0.911 41.609 42.510 0.015 0.000 1.929 88 c HN 1.038 nan 8.230 nan 0.000 0.509 89 S N -1.026 114.671 115.700 -0.004 0.000 2.474 89 S HA -0.131 -20.008 4.470 -40.578 0.000 0.235 89 S C 1.234 175.825 174.600 -0.015 0.000 0.997 89 S CA 1.474 59.672 58.200 -0.004 0.000 0.949 89 S CB -0.757 62.447 63.200 0.007 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.332 118.918 118.600 -0.023 0.000 2.697 90 c HA 0.399 -19.378 4.570 -40.578 0.000 0.267 90 c C 1.518 175.579 174.090 -0.047 0.000 1.278 90 c CA -0.642 55.670 56.329 -0.028 0.000 1.708 90 c CB -1.653 40.844 42.510 -0.022 0.000 1.860 90 c HN 0.694 nan 8.230 nan 0.000 0.589 91 c N 0.477 119.045 118.600 -0.053 0.000 3.115 91 c HA 0.499 -19.278 4.570 -40.578 0.000 0.277 91 c C 1.824 175.912 174.090 -0.004 0.000 1.460 91 c CA 0.400 56.686 56.329 -0.071 0.000 1.789 91 c CB -1.305 41.099 42.510 -0.176 0.000 2.674 91 c HN 0.760 nan 8.230 nan 0.000 0.582 92 G N 0.723 109.521 108.800 -0.004 0.000 2.175 92 G HA2 -0.054 -20.441 3.960 -40.578 0.000 0.244 92 G HA3 -0.054 -20.441 3.960 -40.578 0.000 0.244 92 G C 0.352 175.260 174.900 0.013 0.000 0.982 92 G CA 0.170 45.275 45.100 0.008 0.000 0.641 92 G HN 0.786 nan 8.290 nan 0.000 0.527 93 G N -1.077 107.731 108.800 0.013 0.000 2.990 93 G HA2 0.925 -19.462 3.960 -40.578 0.000 0.208 93 G HA3 0.925 -19.462 3.960 -40.578 0.000 0.208 93 G C 0.190 175.094 174.900 0.006 0.000 1.334 93 G CA 0.918 46.027 45.100 0.015 0.000 1.024 93 G HN 1.440 nan 8.290 nan 0.000 0.574 94 T N -4.852 109.708 114.554 0.010 0.000 2.716 94 T HA 0.450 -19.547 4.350 -40.578 0.000 0.286 94 T C 1.526 176.241 174.700 0.025 0.000 1.052 94 T CA 0.725 62.829 62.100 0.007 0.000 1.024 94 T CB 0.975 69.842 68.868 -0.002 0.000 1.349 94 T HN 0.865 nan 8.240 nan 0.000 0.525 95 T N -1.466 113.108 114.554 0.033 0.000 2.929 95 T HA -0.030 -20.027 4.350 -40.578 0.000 0.271 95 T C 1.495 176.224 174.700 0.048 0.000 1.085 95 T CA 1.663 63.807 62.100 0.073 0.000 1.125 95 T CB -1.046 67.873 68.868 0.086 0.000 0.874 95 T HN 1.014 nan 8.240 nan 0.000 0.494 96 T N -0.782 113.783 114.554 0.019 0.000 3.145 96 T HA 0.357 -19.640 4.350 -40.578 0.000 0.281 96 T C 0.294 174.991 174.700 -0.004 0.000 1.003 96 T CA -0.047 62.053 62.100 0.002 0.000 0.901 96 T CB 0.166 69.026 68.868 -0.013 0.000 1.112 96 T HN 0.592 nan 8.240 nan 0.000 0.535 97 T N -0.732 113.827 114.554 0.007 0.000 2.952 97 T HA 0.580 -19.417 4.350 -40.578 0.000 0.305 97 T C -0.192 174.520 174.700 0.020 0.000 1.064 97 T CA -0.685 61.417 62.100 0.005 0.000 1.008 97 T CB 0.814 69.682 68.868 -0.000 0.000 1.078 97 T HN 0.211 nan 8.240 nan 0.000 0.459 98 c N 4.109 122.723 118.600 0.024 0.000 2.652 98 c HA 0.451 -19.326 4.570 -40.578 0.000 0.412 98 c C -1.769 172.346 174.090 0.041 0.000 1.294 98 c CA -0.577 55.779 56.329 0.045 0.000 2.127 98 c CB -0.250 42.287 42.510 0.045 0.000 2.691 98 c HN 0.715 nan 8.230 nan 0.000 0.615 99 P HA 0.117 nan 4.420 nan 0.000 0.267 99 P C -2.487 174.822 177.300 0.015 0.000 1.201 99 P CA -0.535 62.602 63.100 0.061 0.000 0.775 99 P CB -0.287 31.507 31.700 0.157 0.000 0.854 100 P HA 0.010 nan 4.420 nan 0.000 0.262 100 P C 0.952 178.219 177.300 -0.056 0.000 1.182 100 P CA 1.516 64.602 63.100 -0.024 0.000 0.761 100 P CB -0.053 31.634 31.700 -0.021 0.000 0.795 101 G N 1.782 110.550 108.800 -0.054 0.000 2.159 101 G HA2 -0.213 -20.600 3.960 -40.578 0.000 0.256 101 G HA3 -0.213 -20.600 3.960 -40.578 0.000 0.256 101 G C 0.190 175.027 174.900 -0.106 0.000 0.977 101 G CA 0.297 45.353 45.100 -0.075 0.000 0.652 101 G HN 0.816 nan 8.290 nan 0.000 0.531 102 S N -0.674 114.968 115.700 -0.096 0.000 2.537 102 S HA 0.805 -19.072 4.470 -40.578 0.000 0.301 102 S C -0.329 174.264 174.600 -0.012 0.000 1.092 102 S CA 0.098 58.247 58.200 -0.085 0.000 1.048 102 S CB 2.525 65.665 63.200 -0.100 0.000 1.053 102 S HN 0.535 nan 8.310 nan 0.000 0.501 103 T N 3.899 118.460 114.554 0.012 0.000 2.797 103 T HA 0.548 -19.449 4.350 -40.578 0.000 0.279 103 T C -2.793 171.945 174.700 0.064 0.000 0.991 103 T CA -1.337 60.782 62.100 0.032 0.000 0.979 103 T CB 1.323 70.211 68.868 0.033 0.000 0.943 103 T HN 0.455 nan 8.240 nan 0.000 0.444 104 P HA 0.131 nan 4.420 nan 0.000 0.268 104 P C -0.179 177.198 177.300 0.128 0.000 1.205 104 P CA -0.415 62.733 63.100 0.080 0.000 0.771 104 P CB 0.314 32.020 31.700 0.009 0.000 0.858 105 S N 3.224 119.051 115.700 0.212 0.000 2.548 105 S HA 0.268 -19.609 4.470 -40.578 0.000 0.277 105 S C -1.555 173.232 174.600 0.312 0.000 1.315 105 S CA -0.965 57.393 58.200 0.263 0.000 1.050 105 S CB 0.423 63.816 63.200 0.322 0.000 0.918 105 S HN 0.364 nan 8.310 nan 0.000 0.497 106 P HA 0.148 nan 4.420 nan 0.000 0.236 106 P C 0.394 177.846 177.300 0.252 0.000 1.177 106 P CA 0.371 63.599 63.100 0.213 0.000 0.773 106 P CB -0.285 31.504 31.700 0.149 0.000 0.878 107 I N -3.259 117.458 120.570 0.246 0.000 2.957 107 I HA 0.760 -19.418 4.170 -40.578 0.000 0.310 107 I C -0.391 175.641 176.117 -0.142 0.000 1.063 107 I CA -1.215 60.157 61.300 0.120 0.000 1.033 107 I CB 2.402 40.609 38.000 0.345 0.000 1.230 107 I HN -0.192 nan 8.210 nan 0.000 0.447 111 G N 2.477 111.414 108.800 0.229 0.000 2.473 111 G HA2 0.735 -19.652 3.960 -40.578 0.000 0.321 111 G HA3 0.735 -19.652 3.960 -40.578 0.000 0.321 111 G C -1.180 173.817 174.900 0.161 0.000 1.200 111 G CA -0.439 44.820 45.100 0.265 0.000 0.963 111 G HN 0.425 nan 8.290 nan 0.000 0.483 112 T N 0.418 115.064 114.554 0.153 0.000 2.791 112 T HA 0.455 -19.542 4.350 -40.578 0.000 0.288 112 T C -0.594 174.223 174.700 0.196 0.000 0.999 112 T CA -0.143 62.048 62.100 0.151 0.000 0.952 112 T CB 0.398 69.330 68.868 0.106 0.000 0.938 112 T HN 0.574 nan 8.240 nan 0.000 0.444 113 c N 2.798 121.564 118.600 0.276 0.000 2.507 113 c HA 0.490 -19.288 4.570 -40.578 0.000 0.319 113 c C 0.187 174.545 174.090 0.446 0.000 1.208 113 c CA -1.026 55.518 56.329 0.359 0.000 1.619 113 c CB 0.348 43.078 42.510 0.367 0.000 2.230 113 c HN 0.966 nan 8.230 nan 0.000 0.492 114 H N 2.665 121.879 119.070 0.239 0.000 2.668 114 H HA 0.238 -19.554 4.556 -40.580 0.000 0.303 114 H C 0.272 175.526 175.328 -0.123 0.000 1.074 114 H CA 0.467 56.560 56.048 0.074 0.000 1.406 114 H CB 0.442 30.212 29.762 0.014 0.000 1.442 114 H HN 0.647 nan 8.280 nan 0.000 0.482 115 N N 6.718 124.869 118.700 -0.915 0.000 2.411 115 N HA 0.050 -19.557 4.740 -40.578 0.000 0.259 115 N C -1.950 172.865 175.510 -1.159 0.000 1.103 115 N CA -1.914 50.218 53.050 -1.531 0.000 0.954 115 N CB 1.318 39.058 38.487 -1.245 0.000 1.085 115 N HN 0.516 nan 8.380 nan 0.000 0.485 116 P HA -0.050 nan 4.420 nan 0.000 0.237 116 P C 0.486 177.444 177.300 -0.570 0.000 1.178 116 P CA 0.965 63.700 63.100 -0.609 0.000 0.766 116 P CB 0.366 31.754 31.700 -0.520 0.000 0.876 117 H N 1.096 119.942 119.070 -0.374 0.000 2.320 117 H HA -0.014 -19.805 4.556 -40.579 0.000 0.309 117 H C 1.374 176.590 175.328 -0.187 0.000 1.057 117 H CA 1.738 57.650 56.048 -0.227 0.000 1.374 117 H CB -0.591 29.044 29.762 -0.212 0.000 1.421 117 H HN 0.290 nan 8.280 nan 0.000 0.532 118 D N -0.712 119.625 120.400 -0.106 0.000 2.349 118 D HA 0.088 -19.619 4.640 -40.578 0.000 0.214 118 D C 1.529 177.763 176.300 -0.110 0.000 1.063 118 D CA 0.659 54.616 54.000 -0.072 0.000 0.847 118 D CB 0.006 40.797 40.800 -0.016 0.000 0.933 118 D HN 0.448 nan 8.370 nan 0.000 0.513 119 G N 0.299 108.958 108.800 -0.234 0.000 2.155 119 G HA2 -0.331 -20.718 3.960 -40.578 0.000 0.257 119 G HA3 -0.331 -20.718 3.960 -40.578 0.000 0.257 119 G C 0.113 174.930 174.900 -0.138 0.000 0.983 119 G CA 0.502 45.495 45.100 -0.178 0.000 0.676 119 G HN 0.496 nan 8.290 nan 0.000 0.528 120 K N 0.265 120.534 120.400 -0.219 0.000 2.123 120 K HA 0.523 -19.505 4.320 -40.578 0.000 0.248 120 K C -0.856 175.623 176.600 -0.201 0.000 0.969 120 K CA -0.941 55.235 56.287 -0.184 0.000 0.882 120 K CB 0.940 33.283 32.500 -0.262 0.000 1.080 120 K HN 0.030 nan 8.250 nan 0.000 0.441 121 D N 1.005 121.308 120.400 -0.161 0.000 2.210 121 D HA 0.250 -19.457 4.640 -40.578 0.000 0.249 121 D C -0.957 175.223 176.300 -0.200 0.000 1.078 121 D CA 0.044 54.028 54.000 -0.027 0.000 0.875 121 D CB 0.654 41.481 40.800 0.045 0.000 1.175 121 D HN 0.241 nan 8.370 nan 0.000 0.440 122 Y N 0.304 120.683 120.300 0.133 0.000 2.485 122 Y HA 0.385 -19.415 4.550 -40.582 0.000 0.345 122 Y C 0.148 176.118 175.900 0.117 0.000 0.998 122 Y CA -1.002 57.188 58.100 0.150 0.000 1.059 122 Y CB 1.346 39.975 38.460 0.283 0.000 1.234 122 Y HN 0.081 nan 8.280 nan 0.000 0.461 123 L N 4.810 126.153 121.223 0.199 0.000 2.360 123 L HA 0.285 -19.723 4.340 -40.578 0.000 0.276 123 L C -0.758 176.136 176.870 0.041 0.000 1.121 123 L CA -0.175 54.721 54.840 0.095 0.000 0.845 123 L CB 0.162 42.248 42.059 0.045 0.000 1.143 123 L HN 0.395 nan 8.230 nan 0.000 0.452 124 I N 2.502 123.030 120.570 -0.071 0.000 2.406 124 I HA 0.217 -19.960 4.170 -40.578 0.000 0.290 124 I C 0.177 176.004 176.117 -0.483 0.000 0.999 124 I CA -0.163 60.950 61.300 -0.311 0.000 1.124 124 I CB 1.671 39.391 38.000 -0.467 0.000 1.289 124 I HN 0.454 nan 8.210 nan 0.000 0.441 125 S N 6.124 121.578 115.700 -0.410 0.000 2.438 125 S HA 0.455 -19.422 4.470 -40.578 0.000 0.293 125 S C -0.783 173.564 174.600 -0.420 0.000 1.141 125 S CA -0.305 57.685 58.200 -0.350 0.000 1.080 125 S CB 0.072 63.208 63.200 -0.106 0.000 0.978 125 S HN 0.331 nan 8.310 nan 0.000 0.479 126 Y N 5.251 125.453 120.300 -0.164 0.000 2.821 126 Y HA 0.262 -19.556 4.550 -40.612 0.000 0.331 126 Y C 1.071 176.893 175.900 -0.131 0.000 1.251 126 Y CA -0.721 57.329 58.100 -0.083 0.000 1.494 126 Y CB 0.024 38.441 38.460 -0.072 0.000 1.493 126 Y HN 0.600 nan 8.280 nan 0.000 0.496 127 H N 1.662 120.777 119.070 0.074 0.000 2.764 127 H HA 0.064 -19.696 4.556 -40.527 0.000 0.341 127 H C -0.340 175.099 175.328 0.186 0.000 1.072 127 H CA -0.015 56.094 56.048 0.102 0.000 1.444 127 H CB 0.974 30.770 29.762 0.057 0.000 1.458 127 H HN 0.521 nan 8.280 nan 0.000 0.572 128 D N 1.498 122.110 120.400 0.353 0.000 2.348 128 D HA 0.159 -19.549 4.640 -40.578 0.000 0.249 128 D C -0.052 176.409 176.300 0.268 0.000 1.110 128 D CA -0.166 54.056 54.000 0.370 0.000 0.967 128 D CB 1.180 42.286 40.800 0.511 0.000 1.139 128 D HN 0.400 nan 8.370 nan 0.000 0.466 129 c N 1.072 119.787 118.600 0.190 0.000 2.355 129 c HA 0.659 -19.118 4.570 -40.578 0.000 0.332 129 c C 0.182 174.343 174.090 0.119 0.000 1.255 129 c CA -0.636 55.775 56.329 0.136 0.000 1.792 129 c CB 0.227 42.812 42.510 0.126 0.000 2.300 129 c HN 0.559 nan 8.230 nan 0.000 0.515 130 c N 0.740 119.403 118.600 0.105 0.000 2.971 130 c HA 0.889 -18.888 4.570 -40.578 0.000 0.310 130 c C 1.030 175.140 174.090 0.033 0.000 1.285 130 c CA 0.400 56.790 56.329 0.101 0.000 1.593 130 c CB 0.917 43.508 42.510 0.136 0.000 2.076 130 c HN 1.293 nan 8.230 nan 0.000 0.472 131 G N 1.371 110.189 108.800 0.031 0.000 2.141 131 G HA2 -0.163 -20.551 3.960 -40.578 0.000 0.242 131 G HA3 -0.163 -20.551 3.960 -40.578 0.000 0.242 131 G C -0.413 174.447 174.900 -0.066 0.000 0.982 131 G CA 0.320 45.417 45.100 -0.005 0.000 0.662 131 G HN 0.748 nan 8.290 nan 0.000 0.527 132 K N 0.248 120.583 120.400 -0.108 0.000 2.477 132 K HA 0.597 -19.430 4.320 -40.578 0.000 0.255 132 K C 0.621 177.200 176.600 -0.034 0.000 0.952 132 K CA -0.271 55.908 56.287 -0.180 0.000 0.826 132 K CB 1.729 33.904 32.500 -0.541 0.000 1.331 132 K HN 0.245 nan 8.250 nan 0.000 0.437 133 T N -1.097 113.460 114.554 0.004 0.000 2.766 133 T HA 0.322 -19.675 4.350 -40.578 0.000 0.295 133 T C 0.542 175.319 174.700 0.127 0.000 1.024 133 T CA -0.883 61.257 62.100 0.066 0.000 1.018 133 T CB 0.696 69.583 68.868 0.032 0.000 1.002 133 T HN 0.604 nan 8.240 nan 0.000 0.532 134 A N 0.117 122.982 122.820 0.075 0.000 2.566 134 A HA 0.176 -19.852 4.320 -40.578 0.000 0.245 134 A C 1.853 179.257 177.584 -0.300 0.000 1.056 134 A CA -0.133 51.891 52.037 -0.023 0.000 0.757 134 A CB -0.827 18.231 19.000 0.097 0.000 0.979 134 A HN 1.169 nan 8.150 nan 0.000 0.508 135 c N 2.497 120.725 118.600 -0.620 0.000 2.429 135 c HA 0.220 -19.557 4.570 -40.578 0.000 0.277 135 c C 2.246 175.870 174.090 -0.778 0.000 1.262 135 c CA 1.652 57.577 56.329 -0.673 0.000 1.733 135 c CB -1.554 40.474 42.510 -0.804 0.000 2.010 135 c HN 2.145 nan 8.230 nan 0.000 0.483 136 G N 0.299 108.136 108.800 -1.605 0.000 2.179 136 G HA2 -0.242 -20.629 3.960 -40.578 0.000 0.260 136 G HA3 -0.242 -20.629 3.960 -40.578 0.000 0.260 136 G C 0.146 174.734 174.900 -0.520 0.000 0.977 136 G CA 0.526 44.970 45.100 -1.093 0.000 0.641 136 G HN 0.702 nan 8.290 nan 0.000 0.533 137 R N -1.352 118.906 120.500 -0.403 0.000 2.532 137 R HA 0.619 -19.389 4.340 -40.578 0.000 0.295 137 R C 0.935 177.287 176.300 0.087 0.000 0.968 137 R CA -0.014 56.031 56.100 -0.093 0.000 0.916 137 R CB 1.178 31.414 30.300 -0.106 0.000 1.124 137 R HN 0.657 nan 8.270 nan 0.000 0.463 138 c N 1.960 120.617 118.600 0.095 0.000 3.896 138 c HA -0.139 -19.916 4.570 -40.578 0.000 0.300 138 c C 0.556 174.741 174.090 0.157 0.000 1.322 138 c CA 0.386 56.772 56.329 0.096 0.000 2.130 138 c CB -2.405 40.131 42.510 0.043 0.000 1.363 138 c HN 0.795 nan 8.230 nan 0.000 0.642 139 Q N -0.135 119.796 119.800 0.218 0.000 2.313 139 Q HA 0.441 -19.566 4.340 -40.578 0.000 0.266 139 Q C 0.008 175.999 176.000 -0.015 0.000 0.989 139 Q CA 0.349 56.209 55.803 0.096 0.000 0.890 139 Q CB 0.498 29.301 28.738 0.107 0.000 1.200 139 Q HN 0.810 nan 8.270 nan 0.000 0.396 140 c N 3.520 122.062 118.600 -0.096 0.000 2.707 140 c HA 0.517 -19.260 4.570 -40.578 0.000 0.313 140 c C -0.114 173.898 174.090 -0.131 0.000 1.209 140 c CA -0.820 55.457 56.329 -0.087 0.000 1.635 140 c CB 1.538 43.998 42.510 -0.084 0.000 2.206 140 c HN 0.979 nan 8.230 nan 0.000 0.485 141 N N 0.673 119.312 118.700 -0.101 0.000 2.673 141 N HA 0.243 -19.364 4.740 -40.578 0.000 0.265 141 N C -0.957 174.498 175.510 -0.090 0.000 1.709 141 N CA 0.082 53.061 53.050 -0.118 0.000 0.792 141 N CB 0.614 39.038 38.487 -0.106 0.000 1.286 141 N HN 0.728 nan 8.380 nan 0.000 0.506 142 T N 0.452 114.948 114.554 -0.096 0.000 2.902 142 T HA 0.374 -19.623 4.350 -40.578 0.000 0.283 142 T C 0.457 175.106 174.700 -0.085 0.000 1.009 142 T CA -0.363 61.700 62.100 -0.062 0.000 1.051 142 T CB 1.699 70.552 68.868 -0.025 0.000 0.999 142 T HN 0.147 nan 8.240 nan 0.000 0.474 143 Q N 0.645 120.417 119.800 -0.047 0.000 2.055 143 Q HA 0.149 -19.858 4.340 -40.578 0.000 0.226 143 Q C -0.150 175.844 176.000 -0.010 0.000 0.805 143 Q CA -0.119 55.658 55.803 -0.043 0.000 1.072 143 Q CB 0.692 29.409 28.738 -0.035 0.000 1.219 143 Q HN 0.609 nan 8.270 nan 0.000 0.451 144 T N 1.834 116.393 114.554 0.008 0.000 2.792 144 T HA 0.061 -19.936 4.350 -40.578 0.000 0.286 144 T C 0.740 175.467 174.700 0.044 0.000 0.970 144 T CA 0.399 62.521 62.100 0.036 0.000 1.187 144 T CB 0.130 69.036 68.868 0.064 0.000 0.915 144 T HN 0.361 nan 8.240 nan 0.000 0.529 145 R N 0.021 120.545 120.500 0.040 0.000 3.994 145 R HA -0.150 -20.157 4.340 -40.578 0.000 0.403 145 R C 0.376 176.701 176.300 0.043 0.000 1.126 145 R CA 0.877 57.005 56.100 0.047 0.000 1.143 145 R CB -0.914 29.424 30.300 0.063 0.000 1.695 145 R HN 0.646 nan 8.270 nan 0.000 0.555 146 E N 1.709 121.926 120.200 0.027 0.000 2.373 146 E HA 0.107 -19.890 4.350 -40.578 0.000 0.267 146 E C -0.220 176.396 176.600 0.026 0.000 1.032 146 E CA 0.363 56.777 56.400 0.023 0.000 0.889 146 E CB 0.597 30.293 29.700 -0.007 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.264 123.782 120.500 0.030 0.000 2.867 147 R HA 0.509 -19.498 4.340 -40.578 0.000 0.268 147 R C -2.317 173.910 176.300 -0.123 0.000 1.014 147 R CA -2.195 53.878 56.100 -0.044 0.000 0.946 147 R CB 0.830 31.098 30.300 -0.053 0.000 1.208 147 R HN 0.406 nan 8.270 nan 0.000 0.477 148 P HA 0.101 nan 4.420 nan 0.000 0.275 148 P C 0.773 177.513 177.300 -0.933 0.000 1.270 148 P CA -0.139 62.531 63.100 -0.717 0.000 0.791 148 P CB 0.336 31.605 31.700 -0.718 0.000 1.089 149 G N -0.574 107.621 108.800 -1.008 0.000 2.509 149 G HA2 -0.231 -20.618 3.960 -40.578 0.000 0.218 149 G HA3 -0.231 -20.618 3.960 -40.578 0.000 0.218 149 G C 0.880 175.727 174.900 -0.089 0.000 1.124 149 G CA 0.527 45.371 45.100 -0.427 0.000 0.776 149 G HN 0.633 nan 8.290 nan 0.000 0.547 150 Y N -0.150 120.119 120.300 -0.053 0.000 2.583 150 Y HA 0.343 -19.446 4.550 -40.564 0.000 0.293 150 Y C 0.743 176.678 175.900 0.058 0.000 1.157 150 Y CA -0.490 57.607 58.100 -0.005 0.000 1.315 150 Y CB -0.139 38.307 38.460 -0.024 0.000 1.021 150 Y HN 0.213 nan 8.280 nan 0.000 0.536 151 E N 0.346 120.512 120.200 -0.057 0.000 2.751 151 E HA 0.114 -19.883 4.350 -40.578 0.000 0.219 151 E C -0.196 176.499 176.600 0.159 0.000 1.060 151 E CA -0.458 56.003 56.400 0.101 0.000 0.893 151 E CB -0.045 29.685 29.700 0.050 0.000 1.300 151 E HN 0.253 nan 8.360 nan 0.000 0.433 152 F N 0.489 120.460 119.950 0.034 0.000 2.171 152 F HA -0.086 -19.741 4.527 -40.303 0.000 0.300 152 F C 1.084 176.899 175.800 0.024 0.000 1.090 152 F CA 1.112 59.083 58.000 -0.048 0.000 1.293 152 F CB 0.114 38.989 39.000 -0.207 0.000 1.013 152 F HN 0.327 nan 8.300 nan 0.000 0.486 153 F N -0.425 119.654 119.950 0.214 0.000 2.804 153 F HA 0.106 -19.695 4.527 -40.547 0.000 0.303 153 F C 1.413 177.187 175.800 -0.043 0.000 1.154 153 F CA 0.330 58.327 58.000 -0.007 0.000 1.401 153 F CB -0.335 38.625 39.000 -0.066 0.000 1.106 153 F HN -0.115 nan 8.300 nan 0.000 0.568 154 L N -1.196 120.118 121.223 0.152 0.000 2.728 154 L HA 0.134 -19.873 4.340 -40.578 0.000 0.238 154 L C 0.388 177.325 176.870 0.111 0.000 1.143 154 L CA 0.081 54.984 54.840 0.105 0.000 0.937 154 L CB -0.158 41.956 42.059 0.092 0.000 1.225 154 L HN 0.155 nan 8.230 nan 0.000 0.507 155 H N 1.394 120.455 119.070 -0.015 0.000 2.459 155 H HA 0.161 -19.632 4.556 -40.582 0.000 0.332 155 H C -0.068 175.263 175.328 0.004 0.000 1.094 155 H CA -0.373 55.640 56.048 -0.059 0.000 1.224 155 H CB 1.424 31.104 29.762 -0.137 0.000 1.449 155 H HN 0.145 nan 8.280 nan 0.000 0.484 156 N N 2.945 121.384 118.700 -0.435 0.000 2.235 156 N HA -0.024 -19.631 4.740 -40.578 0.000 0.231 156 N C -0.765 174.419 175.510 -0.543 0.000 1.177 156 N CA -0.363 52.468 53.050 -0.364 0.000 0.874 156 N CB 0.391 38.736 38.487 -0.236 0.000 1.097 156 N HN 0.449 nan 8.380 nan 0.000 0.518 157 D N 0.482 120.325 120.400 -0.928 0.000 2.358 157 D HA 0.086 -19.621 4.640 -40.578 0.000 0.224 157 D C 0.372 176.372 176.300 -0.500 0.000 1.123 157 D CA 0.074 53.723 54.000 -0.586 0.000 0.833 157 D CB 0.853 41.449 40.800 -0.340 0.000 0.946 157 D HN 0.328 nan 8.370 nan 0.000 0.505 158 V N -1.793 117.739 119.914 -0.636 0.000 3.046 158 V HA 0.512 -19.715 4.120 -40.578 0.000 0.316 158 V C -0.006 175.680 176.094 -0.680 0.000 1.104 158 V CA -1.298 60.653 62.300 -0.582 0.000 1.006 158 V CB 2.049 33.481 31.823 -0.652 0.000 1.058 158 V HN -0.231 nan 8.190 nan 0.000 0.440 159 N N 1.499 119.876 118.700 -0.539 0.000 2.402 159 N HA 0.220 -19.387 4.740 -40.578 0.000 0.252 159 N C 0.013 175.281 175.510 -0.404 0.000 1.118 159 N CA -0.301 52.504 53.050 -0.409 0.000 0.945 159 N CB 0.298 38.654 38.487 -0.218 0.000 1.147 159 N HN 0.880 nan 8.380 nan 0.000 0.495 160 W N 2.174 123.412 121.300 -0.103 0.000 2.961 160 W HA 0.066 4.518 4.660 -0.346 0.000 0.240 160 W C 1.391 177.952 176.519 0.070 0.000 1.305 160 W CA -0.386 56.939 57.345 -0.033 0.000 1.465 160 W CB 0.154 29.582 29.460 -0.054 0.000 1.135 160 W HN 0.563 nan 8.180 nan 0.000 0.688 161 c N 0.978 119.723 118.600 0.241 0.000 2.576 161 c HA -0.069 -19.846 4.570 -40.578 0.000 0.267 161 c C 2.651 176.827 174.090 0.143 0.000 1.364 161 c CA 0.351 56.812 56.329 0.221 0.000 1.723 161 c CB -1.817 40.840 42.510 0.245 0.000 1.778 161 c HN 0.512 nan 8.230 nan 0.000 0.572 162 M N 0.280 119.927 119.600 0.077 0.000 2.346 162 M HA -0.043 -19.910 4.480 -40.578 0.000 0.263 162 M C 1.640 177.986 176.300 0.077 0.000 1.064 162 M CA 2.316 57.635 55.300 0.032 0.000 1.083 162 M CB -0.383 32.184 32.600 -0.055 0.000 1.399 162 M HN 0.209 nan 8.290 nan 0.000 0.435 163 A N 0.372 123.270 122.820 0.130 0.000 2.430 163 A HA 0.317 -19.710 4.320 -40.578 0.000 0.243 163 A C 0.264 177.920 177.584 0.120 0.000 1.254 163 A CA -0.583 51.531 52.037 0.130 0.000 0.914 163 A CB -0.272 18.831 19.000 0.171 0.000 0.998 163 A HN 0.553 nan 8.150 nan 0.000 0.515 164 N N 0.124 118.897 118.700 0.122 0.000 2.399 164 N HA 0.010 -19.597 4.740 -40.578 0.000 0.250 164 N C 0.854 176.411 175.510 0.079 0.000 1.272 164 N CA 0.153 53.267 53.050 0.106 0.000 0.928 164 N CB 0.740 39.296 38.487 0.115 0.000 1.158 164 N HN 0.508 nan 8.380 nan 0.000 0.463 165 E N 0.808 121.047 120.200 0.065 0.000 2.118 165 E HA -0.192 -20.189 4.350 -40.578 0.000 0.195 165 E C 0.083 176.710 176.600 0.045 0.000 0.992 165 E CA 1.099 57.529 56.400 0.049 0.000 0.804 165 E CB 0.217 29.940 29.700 0.040 0.000 0.741 165 E HN 0.412 nan 8.360 nan 0.000 0.458 166 N N -0.405 118.325 118.700 0.049 0.000 2.399 166 N HA 0.035 -19.572 4.740 -40.578 0.000 0.280 166 N C -0.320 175.232 175.510 0.069 0.000 1.008 166 N CA 0.086 53.165 53.050 0.048 0.000 0.894 166 N CB 1.733 40.241 38.487 0.034 0.000 1.273 166 N HN 0.055 nan 8.380 nan 0.000 0.486 167 S N 0.993 116.736 115.700 0.072 0.000 2.593 167 S HA 0.024 -19.853 4.470 -40.578 0.000 0.217 167 S C 0.515 175.187 174.600 0.120 0.000 0.966 167 S CA -0.190 58.066 58.200 0.093 0.000 0.914 167 S CB -0.313 62.928 63.200 0.069 0.000 0.776 167 S HN 0.478 nan 8.310 nan 0.000 0.523 168 T N 3.766 118.384 114.554 0.106 0.000 2.902 168 T HA 0.198 -19.799 4.350 -40.578 0.000 0.301 168 T C -0.522 174.295 174.700 0.196 0.000 1.012 168 T CA -0.080 62.099 62.100 0.132 0.000 1.151 168 T CB -0.139 68.780 68.868 0.085 0.000 0.946 168 T HN 0.377 nan 8.240 nan 0.000 0.542 169 F N 3.580 123.590 119.950 0.100 0.000 2.420 169 F HA 0.349 -19.464 4.527 -40.568 0.000 0.352 169 F C 0.891 176.822 175.800 0.217 0.000 1.108 169 F CA -0.670 57.411 58.000 0.135 0.000 1.162 169 F CB 0.797 39.853 39.000 0.093 0.000 1.118 169 F HN 0.717 nan 8.300 nan 0.000 0.510 170 H N 4.943 123.582 119.070 -0.718 0.000 2.368 170 H HA 0.297 -19.496 4.556 -40.581 0.000 0.311 170 H C -0.062 174.812 175.328 -0.756 0.000 1.042 170 H CA 1.172 56.882 56.048 -0.563 0.000 1.377 170 H CB 0.447 30.052 29.762 -0.263 0.000 1.473 170 H HN 0.716 nan 8.280 nan 0.000 0.593 171 c N -1.853 116.214 118.600 -0.889 0.000 3.295 171 c HA 0.707 -19.070 4.570 -40.578 0.000 0.341 171 c C -0.814 173.239 174.090 -0.062 0.000 1.418 171 c CA -0.711 55.335 56.329 -0.472 0.000 1.240 171 c CB 1.372 43.688 42.510 -0.323 0.000 1.562 171 c HN 0.387 nan 8.230 nan 0.000 0.457 172 T N 1.974 116.621 114.554 0.156 0.000 2.829 172 T HA 0.755 -19.242 4.350 -40.578 0.000 0.280 172 T C 0.193 174.992 174.700 0.165 0.000 0.999 172 T CA -0.008 62.241 62.100 0.248 0.000 0.983 172 T CB 1.587 70.604 68.868 0.248 0.000 0.968 172 T HN 1.159 nan 8.240 nan 0.000 0.446 173 T N -0.378 114.298 114.554 0.204 0.000 2.936 173 T HA 0.666 -19.331 4.350 -40.578 0.000 0.282 173 T C -0.186 174.653 174.700 0.230 0.000 1.003 173 T CA -0.856 61.349 62.100 0.174 0.000 1.005 173 T CB 1.197 70.145 68.868 0.134 0.000 1.097 173 T HN 0.311 nan 8.240 nan 0.000 0.532 174 S N 1.021 116.818 115.700 0.162 0.000 2.395 174 S HA 0.440 -19.437 4.470 -40.578 0.000 0.207 174 S C -0.592 173.950 174.600 -0.096 0.000 1.454 174 S CA -0.726 57.497 58.200 0.038 0.000 1.211 174 S CB 0.529 63.913 63.200 0.308 0.000 1.093 174 S HN 0.674 nan 8.310 nan 0.000 0.472 175 V N 4.197 124.023 119.914 -0.147 0.000 2.383 175 V HA 0.309 -19.918 4.120 -40.578 0.000 0.275 175 V C 0.223 176.239 176.094 -0.130 0.000 1.036 175 V CA -0.785 61.463 62.300 -0.086 0.000 0.889 175 V CB 1.261 33.085 31.823 0.001 0.000 0.985 175 V HN 0.663 nan 8.190 nan 0.000 0.459 176 L N 6.591 127.752 121.223 -0.105 0.000 2.361 176 L HA 0.241 -19.766 4.340 -40.578 0.000 0.278 176 L C 0.822 177.686 176.870 -0.011 0.000 1.113 176 L CA 0.834 55.630 54.840 -0.074 0.000 0.849 176 L CB 1.431 43.448 42.059 -0.070 0.000 1.155 176 L HN 0.522 nan 8.230 nan 0.000 0.452 177 V N 5.423 125.347 119.914 0.016 0.000 2.426 177 V HA 0.389 -19.838 4.120 -40.578 0.000 0.242 177 V C 1.133 177.275 176.094 0.079 0.000 1.036 177 V CA 1.061 63.380 62.300 0.033 0.000 1.044 177 V CB -0.109 31.723 31.823 0.014 0.000 0.688 177 V HN 1.027 nan 8.190 nan 0.000 0.462 178 G N -1.426 107.466 108.800 0.153 0.000 2.327 178 G HA2 0.285 -20.102 3.960 -40.578 0.000 0.291 178 G HA3 0.285 -20.102 3.960 -40.578 0.000 0.291 178 G C -1.258 173.764 174.900 0.202 0.000 1.290 178 G CA -0.784 44.434 45.100 0.197 0.000 0.857 178 G HN 0.096 nan 8.290 nan 0.000 0.520 179 L N 0.000 121.242 121.223 0.031 0.000 2.949 179 L HA 0.000 -20.007 4.340 -40.578 0.000 0.249 179 L CA 0.000 54.685 54.840 -0.259 0.000 0.813 179 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502