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 2rne_1_A DATA FIRST_RESID 82 DATA SEQUENCE GSSGSSGQKK DTSNHFHVFV GDLSPEITTE DIKAAFAPFG RISDARVVKD DATA SEQUENCE MATGKSKGYG FVSFFNKWDA ENAIQQMGGQ WLGGRQIRTN WATRKPPAPK DATA SEQUENCE STYESNTKQS GPSSG 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 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 82 G C 0.000 174.905 174.900 0.008 0.000 0.946 82 G CA 0.000 45.104 45.100 0.006 0.000 0.502 83 S N 0.839 116.544 115.700 0.008 0.000 2.525 83 S HA 0.022 4.498 4.470 0.011 0.000 0.285 83 S C 0.475 175.082 174.600 0.011 0.000 1.283 83 S CA 0.208 58.413 58.200 0.010 0.000 1.072 83 S CB 0.542 63.747 63.200 0.009 0.000 0.867 83 S HN -0.100 8.214 8.310 0.006 0.000 0.492 84 S N 4.847 120.556 115.700 0.014 0.000 2.626 84 S HA -0.073 4.406 4.470 0.015 0.000 0.257 84 S C 0.286 174.898 174.600 0.020 0.000 1.288 84 S CA 0.292 58.502 58.200 0.017 0.000 0.980 84 S CB 0.400 63.611 63.200 0.018 0.000 0.975 84 S HN 0.009 8.328 8.310 0.015 0.000 0.577 85 G N 0.530 109.344 108.800 0.024 0.000 3.224 85 G HA2 -0.185 3.797 3.960 0.037 0.000 0.684 85 G HA3 -0.185 3.794 3.960 0.031 0.000 0.684 85 G C -1.223 173.692 174.900 0.025 0.000 1.180 85 G CA -0.517 44.602 45.100 0.030 0.000 1.099 85 G HN 0.178 8.482 8.290 0.024 0.000 0.476 86 S N 3.468 119.189 115.700 0.035 0.000 2.603 86 S HA 0.128 4.612 4.470 0.023 0.000 0.268 86 S C 1.321 175.947 174.600 0.044 0.000 1.317 86 S CA -0.625 57.597 58.200 0.036 0.000 1.012 86 S CB 1.111 64.339 63.200 0.047 0.000 0.926 86 S HN 0.024 8.358 8.310 0.041 0.000 0.539 87 S N 1.868 117.587 115.700 0.031 0.000 2.348 87 S HA -0.156 4.244 4.470 -0.118 0.000 0.221 87 S C -0.520 174.220 174.600 0.234 0.000 1.033 87 S CA 1.364 59.569 58.200 0.007 0.000 1.010 87 S CB 0.268 63.450 63.200 -0.030 0.000 0.891 87 S HN 0.362 8.686 8.310 0.024 0.000 0.442 88 G N -1.597 107.351 108.800 0.248 0.000 2.532 88 G HA2 0.191 4.312 3.960 0.268 0.000 0.300 88 G HA3 0.191 4.395 3.960 0.406 0.000 0.300 88 G C -1.145 173.846 174.900 0.153 0.000 1.911 88 G CA -0.135 45.135 45.100 0.282 0.000 0.948 88 G HN -0.466 7.926 8.290 0.170 0.000 0.453 89 Q N 1.864 121.724 119.800 0.099 0.000 2.444 89 Q HA -0.065 4.312 4.340 0.061 0.000 0.206 89 Q C -0.454 175.568 176.000 0.036 0.000 0.948 89 Q CA 0.476 56.315 55.803 0.060 0.000 0.946 89 Q CB 0.350 29.116 28.738 0.047 0.000 1.027 89 Q HN 0.253 8.584 8.270 0.101 0.000 0.513 90 K N -0.847 119.568 120.400 0.026 0.000 2.274 90 K HA 0.061 4.378 4.320 -0.004 0.000 0.262 90 K C 0.137 176.731 176.600 -0.010 0.000 0.961 90 K CA -0.719 55.563 56.287 -0.008 0.000 0.833 90 K CB 0.790 33.265 32.500 -0.042 0.000 1.102 90 K HN -0.602 7.606 8.250 0.042 0.067 0.436 91 K N 3.907 124.301 120.400 -0.010 0.000 2.211 91 K HA -0.180 4.142 4.320 0.003 0.000 0.203 91 K C -0.579 176.004 176.600 -0.028 0.000 1.050 91 K CA 1.098 57.379 56.287 -0.010 0.000 0.945 91 K CB -0.170 32.325 32.500 -0.008 0.000 0.732 91 K HN 0.205 8.450 8.250 -0.009 0.000 0.451 92 D N 0.825 121.200 120.400 -0.043 0.000 2.345 92 D HA 0.041 4.656 4.640 -0.041 0.000 0.247 92 D C 0.079 176.325 176.300 -0.090 0.000 1.108 92 D CA 0.418 54.386 54.000 -0.054 0.000 0.894 92 D CB 0.634 41.403 40.800 -0.051 0.000 1.203 92 D HN -0.325 8.001 8.370 -0.040 0.020 0.430 93 T N 0.263 114.785 114.554 -0.053 0.000 3.579 93 T HA 0.164 4.419 4.350 -0.158 0.000 0.328 93 T C -0.324 174.406 174.700 0.051 0.000 1.481 93 T CA -0.277 61.809 62.100 -0.023 0.000 1.144 93 T CB -0.960 67.885 68.868 -0.038 0.000 1.205 93 T HN 0.175 8.401 8.240 -0.024 0.000 0.812 94 S N 4.067 119.697 115.700 -0.115 0.000 2.566 94 S HA 0.125 4.534 4.470 -0.101 0.000 0.234 94 S C 0.386 174.884 174.600 -0.170 0.000 1.075 94 S CA 1.739 59.867 58.200 -0.120 0.000 0.926 94 S CB 1.037 64.168 63.200 -0.115 0.000 0.811 94 S HN -0.399 7.740 8.310 -0.233 0.031 0.518 95 N N 1.563 120.130 118.700 -0.221 0.000 2.362 95 N HA 0.067 4.721 4.740 -0.144 0.000 0.211 95 N C -1.541 173.973 175.510 0.007 0.000 1.170 95 N CA 0.379 53.345 53.050 -0.140 0.000 0.828 95 N CB 0.341 38.785 38.487 -0.072 0.000 1.034 95 N HN 0.251 8.441 8.380 -0.316 0.000 0.475 96 H N -2.738 116.315 119.070 -0.029 0.000 2.616 96 H HA 0.212 4.961 4.556 0.208 -0.069 0.353 96 H C -0.346 174.968 175.328 -0.022 0.000 1.170 96 H CA -1.803 54.300 56.048 0.092 0.000 1.212 96 H CB 2.412 32.216 29.762 0.070 0.000 1.653 96 H HN -0.770 7.414 8.280 0.018 0.107 0.537 97 F N 1.020 121.234 119.950 0.439 0.000 2.308 97 F HA 0.203 4.928 4.527 0.330 0.000 0.370 97 F C -0.913 175.257 175.800 0.616 0.000 1.100 97 F CA -0.892 57.382 58.000 0.457 0.000 1.108 97 F CB -0.138 39.092 39.000 0.383 0.000 1.293 97 F HN 0.633 9.336 8.300 0.672 0.000 0.478 98 H N 4.562 123.852 119.070 0.366 0.000 2.511 98 H HA 0.534 5.380 4.556 0.204 -0.167 0.346 98 H C 0.038 175.590 175.328 0.374 0.000 1.128 98 H CA -2.436 53.777 56.048 0.275 0.000 1.342 98 H CB 0.856 30.691 29.762 0.122 0.000 1.470 98 H HN 0.406 8.887 8.280 0.336 0.000 0.546 99 V N 0.844 120.975 119.914 0.362 0.000 2.709 99 V HA 0.237 4.579 4.120 0.195 -0.105 0.308 99 V C -1.979 174.245 176.094 0.217 0.000 1.062 99 V CA -1.330 61.083 62.300 0.189 0.000 0.901 99 V CB 3.183 35.011 31.823 0.008 0.000 1.003 99 V HN 0.941 9.183 8.190 0.272 0.110 0.425 100 F N 8.428 128.456 119.950 0.130 0.000 2.384 100 F HA 0.338 4.839 4.527 -0.043 0.000 0.338 100 F C -2.054 173.648 175.800 -0.162 0.000 1.103 100 F CA -1.148 56.862 58.000 0.017 0.000 1.157 100 F CB 2.427 41.479 39.000 0.087 0.000 1.167 100 F HN 0.693 9.188 8.300 0.325 0.000 0.529 101 V N 4.560 123.479 119.914 -1.658 0.000 2.760 101 V HA 0.930 4.749 4.120 -0.835 -0.200 0.309 101 V C -1.284 174.026 176.094 -1.307 0.000 1.077 101 V CA -2.041 59.572 62.300 -1.145 0.000 0.910 101 V CB 3.719 35.185 31.823 -0.595 0.000 1.008 101 V HN 0.325 7.429 8.190 -1.810 0.000 0.424 102 G N 2.311 110.694 108.800 -0.695 0.000 2.827 102 G HA2 0.280 4.265 3.960 -0.185 0.000 0.296 102 G HA3 0.280 4.264 3.960 0.041 0.000 0.296 102 G C -1.883 172.964 174.900 -0.088 0.000 1.362 102 G CA -0.588 44.377 45.100 -0.225 0.000 0.809 102 G HN 0.497 8.514 8.290 -0.456 0.000 0.522 103 D N -3.766 116.623 120.400 -0.018 0.000 3.059 103 D HA -0.398 4.225 4.640 -0.027 0.000 0.213 103 D C -0.382 175.876 176.300 -0.070 0.000 1.144 103 D CA 1.646 55.617 54.000 -0.047 0.000 0.975 103 D CB -0.484 40.268 40.800 -0.079 0.000 1.125 103 D HN 0.173 8.565 8.370 0.038 0.000 0.412 104 L N -2.681 118.502 121.223 -0.066 0.000 2.506 104 L HA -0.162 4.142 4.340 -0.061 0.000 0.281 104 L C 0.676 177.518 176.870 -0.047 0.000 1.228 104 L CA 0.719 55.522 54.840 -0.061 0.000 0.850 104 L CB -0.098 41.919 42.059 -0.070 0.000 1.110 104 L HN -0.784 7.318 8.230 -0.069 0.086 0.496 105 S N 1.822 117.500 115.700 -0.037 0.000 2.600 105 S HA 0.115 4.569 4.470 -0.028 0.000 0.265 105 S C 0.451 175.036 174.600 -0.024 0.000 1.325 105 S CA -1.672 56.513 58.200 -0.025 0.000 1.002 105 S CB 0.677 63.872 63.200 -0.009 0.000 0.921 105 S HN 0.280 8.570 8.310 -0.033 0.000 0.554 106 P HA -0.019 4.386 4.420 -0.025 0.000 0.226 106 P C -0.357 176.932 177.300 -0.019 0.000 1.153 106 P CA 1.414 64.503 63.100 -0.019 0.000 0.777 106 P CB 0.005 31.698 31.700 -0.012 0.000 0.794 107 E N -4.500 115.692 120.200 -0.013 0.000 2.431 107 E HA 0.055 4.397 4.350 -0.013 0.000 0.200 107 E C 0.163 176.755 176.600 -0.013 0.000 0.995 107 E CA -0.841 55.552 56.400 -0.011 0.000 0.915 107 E CB 0.424 30.122 29.700 -0.003 0.000 0.930 107 E HN -0.664 7.642 8.360 -0.010 0.048 0.496 108 I N 2.241 122.801 120.570 -0.016 0.000 2.769 108 I HA -0.223 4.162 4.170 -0.006 -0.219 0.285 108 I C -0.064 176.038 176.117 -0.025 0.000 1.173 108 I CA 0.049 61.340 61.300 -0.016 0.000 1.389 108 I CB -2.163 35.826 38.000 -0.017 0.000 1.404 108 I HN -0.713 7.382 8.210 -0.016 0.104 0.544 109 T N 8.369 122.913 114.554 -0.018 0.000 2.884 109 T HA 0.256 4.586 4.350 -0.033 0.000 0.277 109 T C 1.203 175.889 174.700 -0.023 0.000 0.976 109 T CA -1.612 60.474 62.100 -0.023 0.000 0.956 109 T CB 2.055 70.914 68.868 -0.016 0.000 1.113 109 T HN 0.520 9.128 8.240 -0.008 -0.373 0.554 110 T N 1.847 116.384 114.554 -0.029 0.000 2.833 110 T HA -0.276 4.049 4.350 -0.043 0.000 0.269 110 T C 1.505 176.196 174.700 -0.014 0.000 1.054 110 T CA 4.691 66.772 62.100 -0.032 0.000 1.135 110 T CB -0.115 68.730 68.868 -0.039 0.000 0.869 110 T HN 0.391 8.613 8.240 -0.029 0.000 0.466 111 E N 0.147 120.344 120.200 -0.005 0.000 2.152 111 E HA -0.254 4.101 4.350 0.009 0.000 0.192 111 E C 1.767 178.382 176.600 0.024 0.000 0.983 111 E CA 3.139 59.544 56.400 0.008 0.000 0.818 111 E CB -0.484 29.220 29.700 0.006 0.000 0.758 111 E HN -0.149 8.186 8.360 -0.009 0.019 0.467 112 D N 0.607 121.020 120.400 0.021 0.000 2.097 112 D HA -0.209 4.449 4.640 0.031 0.000 0.197 112 D C 2.286 178.624 176.300 0.064 0.000 0.984 112 D CA 3.525 57.544 54.000 0.032 0.000 0.826 112 D CB -0.290 40.522 40.800 0.020 0.000 0.973 112 D HN -0.857 7.383 8.370 0.009 0.135 0.460 113 I N 0.306 120.922 120.570 0.076 0.000 2.142 113 I HA -0.575 3.755 4.170 0.266 0.000 0.240 113 I C 1.700 177.946 176.117 0.216 0.000 1.078 113 I CA 4.082 65.486 61.300 0.173 0.000 1.343 113 I CB -0.205 37.834 38.000 0.064 0.000 1.046 113 I HN -0.563 7.669 8.210 0.037 0.000 0.405 114 K N -0.887 119.569 120.400 0.093 0.000 2.103 114 K HA -0.416 3.947 4.320 0.072 0.000 0.207 114 K C 2.552 179.226 176.600 0.123 0.000 1.048 114 K CA 3.428 59.763 56.287 0.080 0.000 0.930 114 K CB -0.217 32.296 32.500 0.022 0.000 0.716 114 K HN -0.092 8.185 8.250 0.044 0.000 0.444 115 A N -1.825 121.054 122.820 0.099 0.000 1.873 115 A HA -0.151 4.221 4.320 0.086 0.000 0.215 115 A C 2.484 180.131 177.584 0.105 0.000 1.186 115 A CA 2.658 54.747 52.037 0.088 0.000 0.616 115 A CB -0.874 18.160 19.000 0.056 0.000 0.823 115 A HN -0.315 7.872 8.150 0.080 0.011 0.442 116 A N -0.031 122.837 122.820 0.080 0.000 1.908 116 A HA -0.261 4.048 4.320 -0.018 0.000 0.218 116 A C 1.249 178.794 177.584 -0.065 0.000 1.181 116 A CA 2.548 54.561 52.037 -0.041 0.000 0.627 116 A CB -0.240 18.657 19.000 -0.171 0.000 0.818 116 A HN -0.100 8.103 8.150 0.090 0.000 0.445 117 F N -4.415 115.644 119.950 0.180 0.000 2.789 117 F HA -0.150 4.622 4.527 0.408 0.000 0.300 117 F C 1.694 177.760 175.800 0.444 0.000 1.132 117 F CA 1.140 59.335 58.000 0.325 0.000 1.404 117 F CB -0.112 38.997 39.000 0.183 0.000 1.114 117 F HN -0.266 8.274 8.300 0.400 0.000 0.584 118 A N 1.191 124.241 122.820 0.383 0.000 1.883 118 A HA -0.066 4.557 4.320 0.292 -0.128 0.217 118 A C -0.198 177.535 177.584 0.249 0.000 1.186 118 A CA 3.877 56.081 52.037 0.280 0.000 0.624 118 A CB -2.404 16.694 19.000 0.163 0.000 0.822 118 A HN -0.393 7.756 8.150 0.292 0.176 0.444 119 P HA -0.102 4.300 4.420 -0.029 0.000 0.234 119 P C -0.563 176.595 177.300 -0.236 0.000 1.167 119 P CA 1.688 64.748 63.100 -0.067 0.000 0.763 119 P CB -0.385 31.203 31.700 -0.187 0.000 0.835 120 F N -3.014 117.027 119.950 0.151 0.000 2.656 120 F HA 0.091 4.651 4.527 0.055 0.000 0.291 120 F C -0.922 174.962 175.800 0.140 0.000 1.122 120 F CA 1.239 59.310 58.000 0.119 0.000 1.427 120 F CB 1.744 40.824 39.000 0.133 0.000 1.125 120 F HN -0.520 7.904 8.300 0.528 0.192 0.583 121 G N -4.487 104.594 108.800 0.469 0.000 2.313 121 G HA2 0.022 4.165 3.960 0.303 0.000 0.296 121 G HA3 0.022 4.393 3.960 0.521 -0.098 0.296 121 G C -2.702 172.525 174.900 0.545 0.000 1.356 121 G CA 0.146 45.532 45.100 0.477 0.000 0.833 121 G HN -0.736 7.754 8.290 0.518 0.110 0.552 122 R N 0.016 120.816 120.500 0.501 0.000 2.267 122 R HA 0.214 4.755 4.340 0.336 0.000 0.319 122 R C -0.840 175.746 176.300 0.477 0.000 1.067 122 R CA 0.009 56.387 56.100 0.462 0.000 0.936 122 R CB 0.965 31.488 30.300 0.372 0.000 1.006 122 R HN -0.284 8.511 8.270 0.482 -0.236 0.452 123 I N 4.082 124.757 120.570 0.175 0.000 2.577 123 I HA 0.351 4.384 4.170 -0.484 -0.153 0.305 123 I C -0.242 175.711 176.117 -0.273 0.000 0.986 123 I CA -0.349 60.810 61.300 -0.235 0.000 1.189 123 I CB 1.980 39.809 38.000 -0.285 0.000 1.355 123 I HN 0.367 8.698 8.210 0.202 0.000 0.476 124 S N 2.263 117.616 115.700 -0.577 0.000 3.608 124 S HA 0.128 4.443 4.470 -0.258 0.000 0.234 124 S C -0.598 173.808 174.600 -0.324 0.000 1.077 124 S CA 0.252 58.145 58.200 -0.512 0.000 0.827 124 S CB 1.547 64.172 63.200 -0.958 0.000 0.964 124 S HN 0.346 8.271 8.310 -0.642 0.000 0.547 125 D N 2.016 122.191 120.400 -0.375 0.000 2.193 125 D HA 0.098 4.620 4.640 -0.197 0.000 0.244 125 D C -2.516 173.618 176.300 -0.276 0.000 1.064 125 D CA -0.424 53.411 54.000 -0.275 0.000 0.845 125 D CB 2.101 42.729 40.800 -0.288 0.000 1.148 125 D HN -0.582 7.486 8.370 -0.505 0.000 0.464 126 A N 2.994 125.701 122.820 -0.188 0.000 2.532 126 A HA 0.573 4.991 4.320 -0.181 -0.207 0.296 126 A C -2.367 175.159 177.584 -0.097 0.000 1.058 126 A CA -0.492 51.446 52.037 -0.166 0.000 0.729 126 A CB 2.531 21.423 19.000 -0.181 0.000 1.285 126 A HN 0.132 8.194 8.150 -0.146 0.000 0.396 127 R N -1.123 119.336 120.500 -0.068 0.000 2.712 127 R HA 0.441 4.746 4.340 -0.057 0.000 0.272 127 R C -2.660 173.600 176.300 -0.066 0.000 1.032 127 R CA -1.089 54.982 56.100 -0.049 0.000 0.874 127 R CB 2.793 33.080 30.300 -0.023 0.000 1.256 127 R HN 0.447 8.675 8.270 -0.070 0.000 0.468 128 V N 1.484 121.349 119.914 -0.082 0.000 2.370 128 V HA 0.132 4.152 4.120 -0.167 0.000 0.283 128 V C -0.258 175.747 176.094 -0.148 0.000 1.023 128 V CA -1.300 60.924 62.300 -0.128 0.000 0.857 128 V CB 0.687 32.447 31.823 -0.106 0.000 0.985 128 V HN -0.169 7.981 8.190 -0.067 0.000 0.443 129 V N 9.164 128.927 119.914 -0.252 0.000 2.740 129 V HA -0.145 3.877 4.120 -0.165 0.000 0.303 129 V C -1.100 174.821 176.094 -0.289 0.000 1.054 129 V CA 1.691 63.799 62.300 -0.321 0.000 1.106 129 V CB 0.741 32.108 31.823 -0.760 0.000 0.957 129 V HN 0.389 8.381 8.190 -0.329 0.000 0.486 130 K N 4.521 124.809 120.400 -0.187 0.000 2.426 130 K HA 0.350 4.786 4.320 -0.144 -0.203 0.251 130 K C -1.627 174.917 176.600 -0.093 0.000 0.941 130 K CA -1.887 54.323 56.287 -0.128 0.000 0.808 130 K CB 3.818 36.269 32.500 -0.083 0.000 1.265 130 K HN -0.230 7.933 8.250 -0.144 0.000 0.432 131 D N 2.487 122.847 120.400 -0.066 0.000 2.458 131 D HA -0.123 4.505 4.640 -0.020 0.000 0.243 131 D C 1.922 178.211 176.300 -0.017 0.000 1.146 131 D CA 0.524 54.506 54.000 -0.029 0.000 0.877 131 D CB 1.579 42.369 40.800 -0.016 0.000 1.176 131 D HN 0.412 8.639 8.370 -0.067 0.102 0.461 132 M N 2.165 121.764 119.600 -0.003 0.000 2.619 132 M HA 0.063 4.540 4.480 -0.006 0.000 0.251 132 M C -0.553 175.747 176.300 0.001 0.000 1.106 132 M CA 2.148 57.448 55.300 -0.000 0.000 1.086 132 M CB -0.174 32.431 32.600 0.008 0.000 1.465 132 M HN 0.116 8.410 8.290 0.007 0.000 0.506 133 A N 0.239 123.060 122.820 0.002 0.000 2.115 133 A HA 0.152 4.473 4.320 0.003 0.000 0.211 133 A C 1.013 178.596 177.584 -0.001 0.000 1.169 133 A CA 1.784 53.822 52.037 0.002 0.000 0.787 133 A CB 0.873 19.877 19.000 0.006 0.000 0.858 133 A HN -0.073 8.430 8.150 0.003 -0.351 0.474 134 T N -6.666 107.886 114.554 -0.005 0.000 2.969 134 T HA 0.116 4.463 4.350 -0.005 0.000 0.258 134 T C 1.139 175.833 174.700 -0.012 0.000 0.962 134 T CA -0.040 62.056 62.100 -0.007 0.000 0.903 134 T CB 2.679 71.544 68.868 -0.006 0.000 1.177 134 T HN -0.405 8.048 8.240 -0.006 -0.217 0.511 135 G N 3.823 112.614 108.800 -0.016 0.000 2.143 135 G HA2 -0.498 3.535 3.960 -0.025 0.000 0.248 135 G HA3 -0.498 3.451 3.960 -0.019 0.000 0.248 135 G C -1.098 173.785 174.900 -0.028 0.000 0.991 135 G CA 0.768 45.855 45.100 -0.022 0.000 0.689 135 G HN 0.059 8.246 8.290 -0.015 0.094 0.522 136 K N -0.987 119.396 120.400 -0.029 0.000 2.139 136 K HA 0.303 4.604 4.320 -0.032 0.000 0.243 136 K C 0.077 176.647 176.600 -0.050 0.000 0.983 136 K CA -2.173 54.095 56.287 -0.033 0.000 0.890 136 K CB 1.489 33.975 32.500 -0.022 0.000 1.090 136 K HN -0.986 7.216 8.250 -0.025 0.033 0.445 137 S N 1.792 117.459 115.700 -0.055 0.000 2.626 137 S HA -0.300 4.108 4.470 -0.103 0.000 0.303 137 S C 0.552 175.099 174.600 -0.087 0.000 1.256 137 S CA 1.995 60.148 58.200 -0.079 0.000 1.069 137 S CB -0.270 62.893 63.200 -0.062 0.000 0.807 137 S HN 0.541 8.825 8.310 -0.044 0.000 0.500 138 K N 5.297 125.602 120.400 -0.160 0.000 2.296 138 K HA -0.023 4.254 4.320 -0.071 0.000 0.200 138 K C 0.541 177.106 176.600 -0.058 0.000 1.048 138 K CA 0.370 56.558 56.287 -0.165 0.000 0.966 138 K CB 0.584 32.818 32.500 -0.444 0.000 0.754 138 K HN 0.644 8.672 8.250 -0.213 0.094 0.466 139 G N -2.856 105.898 108.800 -0.077 0.000 2.339 139 G HA2 -0.292 3.657 3.960 -0.019 0.000 0.209 139 G HA3 -0.292 3.720 3.960 0.086 0.000 0.209 139 G C -2.008 172.908 174.900 0.027 0.000 1.015 139 G CA -0.040 45.068 45.100 0.014 0.000 0.635 139 G HN 0.131 8.306 8.290 -0.143 0.029 0.499 140 Y N -0.912 119.313 120.300 -0.126 0.000 2.519 140 Y HA 0.824 5.258 4.550 -0.349 -0.094 0.324 140 Y C -1.398 174.289 175.900 -0.354 0.000 1.214 140 Y CA -3.520 54.413 58.100 -0.279 0.000 1.260 140 Y CB 1.441 39.784 38.460 -0.195 0.000 1.311 140 Y HN -0.811 7.264 8.280 -0.215 0.076 0.505 141 G N -2.899 105.620 108.800 -0.468 0.000 2.649 141 G HA2 0.640 4.458 3.960 -0.338 0.000 0.290 141 G HA3 0.640 4.398 3.960 -0.338 0.000 0.290 141 G C -3.314 171.144 174.900 -0.736 0.000 1.426 141 G CA -0.339 44.485 45.100 -0.460 0.000 0.794 141 G HN 0.521 8.328 8.290 -0.642 0.098 0.483 142 F N -3.558 116.291 119.950 -0.168 0.000 2.601 142 F HA 0.953 5.535 4.527 -0.198 -0.175 0.309 142 F C -1.588 174.051 175.800 -0.268 0.000 1.089 142 F CA -1.211 56.688 58.000 -0.168 0.000 0.940 142 F CB 4.977 43.955 39.000 -0.038 0.000 1.273 142 F HN 0.249 8.497 8.300 -0.086 0.000 0.450 143 V N -1.004 118.832 119.914 -0.130 0.000 3.078 143 V HA 0.674 4.711 4.120 -0.358 -0.132 0.311 143 V C -1.715 174.196 176.094 -0.305 0.000 1.138 143 V CA -1.665 60.411 62.300 -0.373 0.000 1.007 143 V CB 4.628 36.033 31.823 -0.696 0.000 1.045 143 V HN 0.647 8.830 8.190 -0.011 0.000 0.432 144 S N 1.796 117.203 115.700 -0.488 0.000 2.720 144 S HA 0.434 5.067 4.470 -0.032 -0.182 0.278 144 S C -1.694 172.609 174.600 -0.495 0.000 1.172 144 S CA -0.942 57.039 58.200 -0.365 0.000 1.019 144 S CB 1.323 64.159 63.200 -0.605 0.000 1.049 144 S HN 0.156 8.098 8.310 -0.613 0.000 0.483 145 F N 4.928 124.824 119.950 -0.091 0.000 2.399 145 F HA 0.611 5.246 4.527 -0.143 -0.193 0.328 145 F C 1.077 176.823 175.800 -0.090 0.000 1.084 145 F CA -1.508 56.454 58.000 -0.063 0.000 1.053 145 F CB 1.821 40.890 39.000 0.114 0.000 1.209 145 F HN 0.615 9.094 8.300 0.463 0.099 0.502 146 F N -1.382 118.608 119.950 0.067 0.000 2.407 146 F HA -0.030 4.431 4.527 -0.111 0.000 0.299 146 F C 0.133 176.093 175.800 0.267 0.000 1.097 146 F CA 2.328 60.362 58.000 0.057 0.000 1.422 146 F CB 0.227 39.264 39.000 0.062 0.000 1.067 146 F HN -0.326 8.318 8.300 0.573 0.000 0.539 147 N N -3.665 115.252 118.700 0.360 0.000 2.265 147 N HA 0.144 4.869 4.740 -0.024 0.000 0.300 147 N C -0.172 175.042 175.510 -0.493 0.000 1.148 147 N CA -0.956 52.066 53.050 -0.046 0.000 0.772 147 N CB 3.056 41.533 38.487 -0.017 0.000 1.434 147 N HN -0.601 7.996 8.380 0.407 0.027 0.481 148 K N 3.306 122.785 120.400 -1.535 0.000 2.026 148 K HA -0.237 3.031 4.320 -1.754 0.000 0.208 148 K C 1.141 177.238 176.600 -0.838 0.000 1.048 148 K CA 3.864 59.055 56.287 -1.826 0.000 0.929 148 K CB -0.156 30.908 32.500 -2.393 0.000 0.713 148 K HN 0.616 7.838 8.250 -1.712 0.000 0.439 149 W N -5.803 115.372 121.300 -0.208 0.000 2.331 149 W HA -0.291 4.322 4.660 -0.078 0.000 0.291 149 W C 1.903 178.349 176.519 -0.122 0.000 1.214 149 W CA 1.796 59.076 57.345 -0.108 0.000 1.228 149 W CB -1.102 28.319 29.460 -0.066 0.000 1.135 149 W HN 0.158 6.885 8.180 -2.422 0.000 0.537 150 D N 0.090 120.426 120.400 -0.108 0.000 2.077 150 D HA -0.194 4.510 4.640 -0.086 -0.115 0.196 150 D C 2.140 178.033 176.300 -0.679 0.000 0.986 150 D CA 2.802 56.627 54.000 -0.290 0.000 0.829 150 D CB -0.768 39.854 40.800 -0.296 0.000 0.983 150 D HN -0.796 7.425 8.370 -0.194 0.032 0.453 151 A N -0.108 122.220 122.820 -0.819 0.000 1.883 151 A HA -0.431 3.225 4.320 -1.106 0.000 0.217 151 A C 2.019 179.336 177.584 -0.446 0.000 1.186 151 A CA 3.418 55.039 52.037 -0.695 0.000 0.624 151 A CB -0.566 18.370 19.000 -0.107 0.000 0.822 151 A HN -0.716 7.091 8.150 -0.573 0.000 0.444 152 E N -2.154 117.919 120.200 -0.212 0.000 2.038 152 E HA -0.441 3.831 4.350 -0.130 0.000 0.195 152 E C 2.484 179.052 176.600 -0.054 0.000 1.000 152 E CA 3.305 59.671 56.400 -0.057 0.000 0.803 152 E CB -0.374 29.415 29.700 0.148 0.000 0.750 152 E HN 0.154 8.432 8.360 -0.136 0.000 0.448 153 N N -0.590 118.109 118.700 -0.002 0.000 2.043 153 N HA -0.322 4.482 4.740 0.106 0.000 0.193 153 N C 1.876 177.444 175.510 0.097 0.000 1.037 153 N CA 3.146 56.258 53.050 0.103 0.000 0.851 153 N CB -0.147 38.449 38.487 0.181 0.000 1.027 153 N HN -0.542 7.831 8.380 -0.012 0.000 0.422 154 A N -0.384 122.420 122.820 -0.026 0.000 1.845 154 A HA -0.370 3.455 4.320 -0.825 0.000 0.215 154 A C 2.015 179.479 177.584 -0.200 0.000 1.195 154 A CA 3.183 55.037 52.037 -0.305 0.000 0.616 154 A CB -0.297 18.631 19.000 -0.120 0.000 0.832 154 A HN -0.413 7.689 8.150 -0.079 0.000 0.443 155 I N -1.344 119.111 120.570 -0.192 0.000 2.145 155 I HA -0.703 3.384 4.170 -0.138 0.000 0.244 155 I C 2.549 178.603 176.117 -0.105 0.000 1.075 155 I CA 4.381 65.565 61.300 -0.194 0.000 1.332 155 I CB -0.290 37.462 38.000 -0.413 0.000 1.033 155 I HN 0.142 8.192 8.210 -0.267 0.000 0.410 156 Q N -1.952 117.806 119.800 -0.069 0.000 1.965 156 Q HA -0.382 3.956 4.340 -0.003 0.000 0.200 156 Q C 1.790 177.789 176.000 -0.001 0.000 0.981 156 Q CA 2.959 58.757 55.803 -0.010 0.000 0.834 156 Q CB -0.067 28.688 28.738 0.029 0.000 0.900 156 Q HN -0.587 7.633 8.270 -0.083 0.000 0.426 157 Q N -2.847 116.960 119.800 0.011 0.000 1.990 157 Q HA -0.251 4.127 4.340 0.064 0.000 0.200 157 Q C 2.132 178.104 176.000 -0.047 0.000 0.980 157 Q CA 2.195 58.023 55.803 0.042 0.000 0.832 157 Q CB 0.392 29.260 28.738 0.216 0.000 0.897 157 Q HN -0.356 7.928 8.270 0.023 0.000 0.427 158 M N -4.500 114.965 119.600 -0.225 0.000 2.267 158 M HA -0.105 4.221 4.480 -0.257 0.000 0.263 158 M C 1.690 177.927 176.300 -0.105 0.000 1.063 158 M CA 0.249 55.385 55.300 -0.273 0.000 1.090 158 M CB -0.243 32.063 32.600 -0.490 0.000 1.392 158 M HN -0.002 7.986 8.290 -0.338 0.099 0.422 159 G N -2.751 106.016 108.800 -0.054 0.000 2.852 159 G HA2 -0.083 3.870 3.960 -0.011 0.000 0.280 159 G HA3 -0.083 3.961 3.960 -0.006 -0.089 0.280 159 G C -0.335 174.564 174.900 -0.002 0.000 0.731 159 G CA 0.577 45.668 45.100 -0.016 0.000 2.037 159 G HN -0.519 7.698 8.290 -0.067 0.032 0.560 160 G N 3.395 112.192 108.800 -0.004 0.000 2.935 160 G HA2 -0.164 3.797 3.960 0.002 0.000 0.213 160 G HA3 -0.164 3.827 3.960 0.051 0.000 0.213 160 G C -0.746 174.212 174.900 0.096 0.000 0.984 160 G CA -0.224 44.894 45.100 0.030 0.000 0.790 160 G HN -0.162 8.076 8.290 -0.025 0.037 0.538 161 Q N -0.444 119.400 119.800 0.074 0.000 2.318 161 Q HA 0.132 4.641 4.340 0.282 0.000 0.222 161 Q C -0.734 175.385 176.000 0.199 0.000 1.003 161 Q CA -0.862 55.040 55.803 0.165 0.000 0.936 161 Q CB 1.215 29.985 28.738 0.053 0.000 1.204 161 Q HN -0.274 7.875 8.270 0.006 0.125 0.524 162 W N 0.081 121.358 121.300 -0.038 0.000 2.478 162 W HA 0.189 4.970 4.660 -0.028 -0.138 0.318 162 W C -0.301 176.194 176.519 -0.042 0.000 1.062 162 W CA -1.709 55.617 57.345 -0.031 0.000 1.210 162 W CB 1.199 30.648 29.460 -0.019 0.000 1.325 162 W HN 0.142 8.575 8.180 0.422 0.000 0.496 163 L N 2.877 124.173 121.223 0.121 0.000 2.385 163 L HA 0.387 4.765 4.340 0.063 0.000 0.273 163 L C -0.388 176.521 176.870 0.064 0.000 0.990 163 L CA -1.380 53.495 54.840 0.058 0.000 0.821 163 L CB 2.197 44.255 42.059 -0.003 0.000 1.279 163 L HN 0.739 9.008 8.230 0.065 0.000 0.412 164 G N 4.968 113.807 108.800 0.065 0.000 2.166 164 G HA2 -0.448 3.540 3.960 0.047 0.000 0.260 164 G HA3 -0.448 3.535 3.960 0.037 0.000 0.260 164 G C 0.452 175.406 174.900 0.089 0.000 0.986 164 G CA 0.499 45.633 45.100 0.057 0.000 0.683 164 G HN 0.579 8.905 8.290 0.060 0.000 0.527 165 G N -5.007 103.889 108.800 0.161 0.000 2.176 165 G HA2 -0.267 3.863 3.960 0.283 0.000 0.232 165 G HA3 -0.267 3.794 3.960 0.169 0.000 0.232 165 G C -0.999 174.108 174.900 0.344 0.000 0.986 165 G CA -0.349 44.897 45.100 0.243 0.000 0.643 165 G HN 0.190 8.539 8.290 0.181 0.050 0.522 166 R N -1.118 119.475 120.500 0.154 0.000 2.837 166 R HA 0.398 4.567 4.340 -0.284 0.000 0.271 166 R C -1.067 174.997 176.300 -0.392 0.000 0.993 166 R CA -2.100 53.909 56.100 -0.152 0.000 0.931 166 R CB 3.240 33.467 30.300 -0.123 0.000 1.206 166 R HN -0.468 7.712 8.270 0.112 0.157 0.474 167 Q N -0.277 119.016 119.800 -0.844 0.000 2.584 167 Q HA 0.289 4.359 4.340 -0.713 -0.158 0.218 167 Q C -0.204 175.603 176.000 -0.322 0.000 1.079 167 Q CA 1.073 56.435 55.803 -0.734 0.000 1.008 167 Q CB 1.260 29.494 28.738 -0.841 0.000 1.267 167 Q HN 0.240 7.937 8.270 -0.955 0.000 0.586 168 I N -8.942 111.498 120.570 -0.216 0.000 3.095 168 I HA 0.702 4.937 4.170 -0.115 -0.133 0.310 168 I C -2.441 173.631 176.117 -0.076 0.000 1.196 168 I CA -2.476 58.753 61.300 -0.118 0.000 0.985 168 I CB 4.304 42.260 38.000 -0.073 0.000 1.250 168 I HN -0.474 7.596 8.210 -0.233 0.000 0.446 169 R N -0.300 120.181 120.500 -0.032 0.000 2.670 169 R HA 0.466 4.823 4.340 0.027 0.000 0.289 169 R C -1.481 174.862 176.300 0.071 0.000 0.965 169 R CA -1.407 54.724 56.100 0.052 0.000 0.899 169 R CB 2.877 33.255 30.300 0.131 0.000 1.173 169 R HN 0.478 8.597 8.270 -0.060 0.115 0.456 170 T N -1.082 113.537 114.554 0.109 0.000 2.909 170 T HA 0.900 5.505 4.350 0.068 -0.214 0.299 170 T C -0.779 174.006 174.700 0.142 0.000 1.073 170 T CA -2.152 60.008 62.100 0.099 0.000 0.999 170 T CB 3.413 72.299 68.868 0.029 0.000 1.098 170 T HN 0.135 8.428 8.240 0.088 0.000 0.477 171 N N 0.142 118.943 118.700 0.168 0.000 3.356 171 N HA 0.049 4.731 4.740 -0.096 0.000 0.246 171 N C -2.036 173.508 175.510 0.056 0.000 1.480 171 N CA 0.026 53.113 53.050 0.062 0.000 0.877 171 N CB 0.942 39.496 38.487 0.113 0.000 1.431 171 N HN -0.193 8.313 8.380 0.209 0.000 0.500 172 W N -1.434 119.966 121.300 0.165 0.000 2.303 172 W HA 0.015 4.790 4.660 0.192 0.000 0.318 172 W C 0.815 177.445 176.519 0.184 0.000 1.362 172 W CA 1.011 58.453 57.345 0.163 0.000 1.234 172 W CB 0.109 29.631 29.460 0.105 0.000 1.248 172 W HN 0.316 8.637 8.180 0.235 0.000 0.546 173 A N 5.204 128.328 122.820 0.507 0.000 1.940 173 A HA -0.206 4.464 4.320 0.583 0.000 0.219 173 A C 0.219 177.948 177.584 0.241 0.000 1.176 173 A CA 1.652 53.959 52.037 0.450 0.000 0.631 173 A CB 0.573 19.835 19.000 0.437 0.000 0.814 173 A HN 0.105 8.588 8.150 0.555 0.000 0.446 174 T N -3.089 111.570 114.554 0.174 0.000 2.993 174 T HA 0.050 4.426 4.350 0.043 0.000 0.312 174 T C -1.500 173.205 174.700 0.009 0.000 1.115 174 T CA 0.135 62.261 62.100 0.043 0.000 1.027 174 T CB 1.159 69.996 68.868 -0.051 0.000 1.116 174 T HN -0.226 8.164 8.240 0.249 0.000 0.464 175 R N 2.462 122.949 120.500 -0.021 0.000 2.906 175 R HA 0.445 4.708 4.340 -0.128 0.000 0.258 175 R C -1.778 174.482 176.300 -0.067 0.000 1.156 175 R CA -0.699 55.360 56.100 -0.067 0.000 0.996 175 R CB 1.872 32.151 30.300 -0.035 0.000 1.259 175 R HN 0.135 8.397 8.270 -0.014 0.000 0.462 176 K N 1.442 121.798 120.400 -0.072 0.000 2.468 176 K HA 0.341 4.630 4.320 -0.051 0.000 0.252 176 K C -2.041 174.532 176.600 -0.045 0.000 0.932 176 K CA -2.264 53.988 56.287 -0.059 0.000 0.794 176 K CB 1.186 33.644 32.500 -0.070 0.000 1.241 176 K HN 0.209 8.409 8.250 -0.084 0.000 0.428 177 P HA 0.222 4.630 4.420 -0.021 0.000 0.275 177 P C -1.736 175.550 177.300 -0.023 0.000 1.228 177 P CA -0.991 62.094 63.100 -0.024 0.000 0.786 177 P CB -0.523 31.166 31.700 -0.020 0.000 0.927 178 P HA 0.043 4.453 4.420 -0.017 0.000 0.274 178 P C -1.094 176.199 177.300 -0.011 0.000 1.256 178 P CA -0.604 62.488 63.100 -0.013 0.000 0.795 178 P CB 0.526 32.221 31.700 -0.007 0.000 1.038 179 A N 0.834 123.649 122.820 -0.008 0.000 2.332 179 A HA 0.140 4.454 4.320 -0.009 0.000 0.258 179 A C -0.634 176.949 177.584 -0.003 0.000 1.087 179 A CA -1.304 50.729 52.037 -0.006 0.000 0.802 179 A CB -0.070 18.928 19.000 -0.004 0.000 1.042 179 A HN 0.068 8.214 8.150 -0.007 0.000 0.489 180 P HA -0.008 4.411 4.420 -0.001 0.000 0.211 180 P C -0.245 177.057 177.300 0.003 0.000 1.191 180 P CA 0.882 63.981 63.100 -0.001 0.000 0.909 180 P CB 0.717 32.416 31.700 -0.002 0.000 0.770 181 K N -2.493 117.909 120.400 0.004 0.000 2.533 181 K HA 0.220 4.546 4.320 0.010 0.000 0.284 181 K C -2.064 174.543 176.600 0.012 0.000 1.025 181 K CA -0.586 55.706 56.287 0.009 0.000 0.900 181 K CB 1.341 33.846 32.500 0.008 0.000 1.519 181 K HN -0.427 7.824 8.250 0.002 0.000 0.432 182 S N 0.058 115.770 115.700 0.020 0.000 2.569 182 S HA 0.510 4.993 4.470 0.022 0.000 0.280 182 S C -1.969 172.656 174.600 0.042 0.000 1.111 182 S CA -0.443 57.775 58.200 0.030 0.000 0.887 182 S CB 1.770 64.993 63.200 0.038 0.000 1.095 182 S HN 0.429 8.752 8.310 0.021 0.000 0.476 183 T N 0.370 114.957 114.554 0.055 0.000 2.671 183 T HA 0.399 4.804 4.350 0.092 0.000 0.300 183 T C -2.003 172.776 174.700 0.131 0.000 1.238 183 T CA -0.444 61.702 62.100 0.078 0.000 1.020 183 T CB 1.342 70.235 68.868 0.042 0.000 1.503 183 T HN -0.013 8.254 8.240 0.044 0.000 0.497 184 Y N -1.452 118.848 120.300 -0.001 0.000 2.581 184 Y HA 0.200 4.750 4.550 -0.001 0.000 0.345 184 Y C -1.773 174.127 175.900 -0.001 0.000 1.036 184 Y CA -0.105 57.994 58.100 -0.001 0.000 1.042 184 Y CB 2.035 40.495 38.460 -0.001 0.000 1.289 184 Y HN -0.085 8.292 8.280 0.161 0.000 0.471 185 E N 1.999 122.053 120.200 -0.243 0.000 2.454 185 E HA 0.432 4.796 4.350 0.024 0.000 0.279 185 E C -2.209 174.345 176.600 -0.076 0.000 1.029 185 E CA -1.263 55.081 56.400 -0.092 0.000 0.831 185 E CB 3.143 32.771 29.700 -0.120 0.000 1.405 185 E HN 0.272 8.100 8.360 -0.887 0.000 0.463 186 S N -1.965 113.727 115.700 -0.014 0.000 2.911 186 S HA 0.166 4.637 4.470 0.002 0.000 0.261 186 S C 0.230 174.826 174.600 -0.006 0.000 1.021 186 S CA 0.103 58.311 58.200 0.012 0.000 1.222 186 S CB 0.545 63.784 63.200 0.064 0.000 1.171 186 S HN 0.104 8.408 8.310 -0.011 0.000 0.669 187 N N 4.266 122.953 118.700 -0.022 0.000 2.137 187 N HA -0.212 4.522 4.740 -0.010 0.000 0.190 187 N C 0.838 176.336 175.510 -0.020 0.000 1.017 187 N CA 2.274 55.313 53.050 -0.019 0.000 0.859 187 N CB 0.012 38.483 38.487 -0.027 0.000 1.002 187 N HN 0.151 8.510 8.380 -0.035 0.000 0.428 188 T N 2.151 116.687 114.554 -0.030 0.000 4.612 188 T HA -0.118 4.218 4.350 -0.023 0.000 0.226 188 T C -0.440 174.251 174.700 -0.014 0.000 0.789 188 T CA 0.503 62.588 62.100 -0.026 0.000 0.896 188 T CB -0.868 67.976 68.868 -0.039 0.000 1.419 188 T HN 0.072 8.285 8.240 -0.045 0.000 0.898 189 K N 3.445 123.840 120.400 -0.008 0.000 2.090 189 K HA 0.114 4.434 4.320 0.001 0.000 0.249 189 K C -0.902 175.697 176.600 -0.002 0.000 0.995 189 K CA -0.299 55.987 56.287 -0.001 0.000 0.914 189 K CB 1.211 33.713 32.500 0.003 0.000 1.057 189 K HN -0.040 8.132 8.250 -0.009 0.072 0.462 190 Q N 2.236 122.036 119.800 -0.000 0.000 2.648 190 Q HA 0.415 4.754 4.340 -0.002 0.000 0.300 190 Q C -1.877 174.124 176.000 0.001 0.000 0.954 190 Q CA -0.782 55.020 55.803 -0.001 0.000 0.757 190 Q CB 2.388 31.125 28.738 -0.002 0.000 1.482 190 Q HN 0.407 8.678 8.270 0.002 0.000 0.437 191 S N -0.149 115.551 115.700 0.001 0.000 4.238 191 S HA 0.091 4.562 4.470 0.002 0.000 0.167 191 S C -0.030 174.571 174.600 0.001 0.000 0.921 191 S CA 0.399 58.600 58.200 0.001 0.000 1.128 191 S CB 0.904 64.105 63.200 0.001 0.000 1.636 191 S HN 0.406 8.716 8.310 -0.000 0.000 0.753 192 G N 3.404 112.205 108.800 0.000 0.000 2.643 192 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.280 192 G HA3 -0.065 3.896 3.960 0.000 0.000 0.280 192 G C -2.280 172.620 174.900 0.000 0.000 1.120 192 G CA -0.487 44.612 45.100 0.000 0.000 1.165 192 G HN -0.062 8.228 8.290 0.000 0.000 0.540 193 P HA 0.122 4.542 4.420 0.001 0.000 0.263 193 P C -1.366 175.934 177.300 0.000 0.000 1.601 193 P CA -0.092 63.008 63.100 0.000 0.000 1.161 193 P CB -0.781 30.919 31.700 0.000 0.000 1.730 194 S N 4.093 119.794 115.700 0.000 0.000 2.615 194 S HA 0.394 4.864 4.470 0.000 0.000 0.269 194 S C -1.238 173.363 174.600 0.000 0.000 1.161 194 S CA -0.627 57.573 58.200 0.000 0.000 0.817 194 S CB 1.518 64.718 63.200 -0.000 0.000 1.131 194 S HN -0.012 8.298 8.310 0.001 0.000 0.467 195 S N -0.954 114.746 115.700 0.000 0.000 2.688 195 S HA 0.932 5.403 4.470 0.001 0.000 0.275 195 S C -1.045 173.555 174.600 0.000 0.000 1.175 195 S CA -1.239 56.961 58.200 0.000 0.000 0.818 195 S CB 1.611 64.811 63.200 0.001 0.000 1.157 195 S HN 0.675 8.985 8.310 0.000 0.000 0.482 196 G N 0.000 108.800 108.800 0.000 0.000 5.446 196 G HA2 0.000 nan 3.960 nan 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.100 45.100 0.000 0.000 0.502 196 G HN 0.000 8.290 8.290 0.001 0.000 0.925