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 2dgo_1_A DATA FIRST_RESID 63 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 63 G C 0.000 174.897 174.900 -0.005 0.000 0.946 63 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 64 S N 2.620 118.317 115.700 -0.005 0.000 2.600 64 S HA 0.102 4.570 4.470 -0.004 0.000 0.265 64 S C 0.285 174.883 174.600 -0.003 0.000 1.325 64 S CA -0.628 57.569 58.200 -0.004 0.000 1.002 64 S CB 1.322 64.521 63.200 -0.003 0.000 0.921 64 S HN -0.133 8.174 8.310 -0.005 0.000 0.554 65 S N 0.570 116.269 115.700 -0.003 0.000 2.714 65 S HA -0.192 4.276 4.470 -0.003 0.000 0.318 65 S C 0.259 174.857 174.600 -0.002 0.000 1.219 65 S CA 0.616 58.814 58.200 -0.003 0.000 1.175 65 S CB -0.619 62.580 63.200 -0.002 0.000 0.961 65 S HN 0.177 8.485 8.310 -0.003 0.000 0.518 66 G N 3.453 112.251 108.800 -0.003 0.000 2.587 66 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.686 66 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 66 G C -1.677 173.221 174.900 -0.003 0.000 1.236 66 G CA -0.840 44.258 45.100 -0.002 0.000 0.820 66 G HN -0.086 8.202 8.290 -0.003 0.000 0.645 67 S N 0.641 116.339 115.700 -0.003 0.000 2.437 67 S HA 0.193 4.661 4.470 -0.004 0.000 0.305 67 S C 0.910 175.509 174.600 -0.002 0.000 1.109 67 S CA -0.579 57.618 58.200 -0.003 0.000 1.099 67 S CB 1.533 64.731 63.200 -0.004 0.000 1.004 67 S HN 0.048 8.357 8.310 -0.003 0.000 0.475 68 S N 6.566 122.265 115.700 -0.002 0.000 2.365 68 S HA -0.138 4.332 4.470 0.000 0.000 0.225 68 S C 0.520 175.120 174.600 -0.000 0.000 1.039 68 S CA 1.524 59.724 58.200 -0.000 0.000 1.033 68 S CB 0.346 63.547 63.200 0.000 0.000 0.887 68 S HN 0.667 8.975 8.310 -0.003 0.000 0.447 69 G N -1.148 107.652 108.800 -0.001 0.000 2.439 69 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.186 69 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.186 69 G C -1.807 173.092 174.900 -0.003 0.000 1.260 69 G CA -0.630 44.469 45.100 -0.002 0.000 1.020 69 G HN -0.409 7.879 8.290 -0.002 0.000 0.470 70 Q N 3.262 123.061 119.800 -0.003 0.000 2.364 70 Q HA -0.206 4.130 4.340 -0.006 0.000 0.263 70 Q C -0.387 175.612 176.000 -0.003 0.000 1.276 70 Q CA 0.466 56.267 55.803 -0.004 0.000 0.923 70 Q CB -0.967 27.767 28.738 -0.006 0.000 1.477 70 Q HN 0.193 8.462 8.270 -0.002 0.000 0.484 71 K N 2.949 123.345 120.400 -0.006 0.000 2.164 71 K HA 0.301 4.619 4.320 -0.003 0.000 0.258 71 K C -0.753 175.837 176.600 -0.018 0.000 0.951 71 K CA -0.521 55.761 56.287 -0.009 0.000 0.844 71 K CB 1.273 33.767 32.500 -0.010 0.000 1.099 71 K HN -0.176 8.069 8.250 -0.008 0.000 0.435 72 K N 2.863 123.247 120.400 -0.025 0.000 2.557 72 K HA 0.145 4.433 4.320 -0.053 0.000 0.261 72 K C -1.771 174.782 176.600 -0.079 0.000 0.932 72 K CA 0.135 56.389 56.287 -0.055 0.000 0.829 72 K CB 2.124 34.588 32.500 -0.060 0.000 1.358 72 K HN 0.230 8.470 8.250 -0.017 0.000 0.430 73 D N 5.743 126.081 120.400 -0.102 0.000 2.551 73 D HA 0.260 4.851 4.640 -0.083 0.000 0.294 73 D C -0.587 175.617 176.300 -0.161 0.000 1.201 73 D CA -0.762 53.177 54.000 -0.102 0.000 0.941 73 D CB -0.173 40.588 40.800 -0.066 0.000 0.995 73 D HN 0.446 8.757 8.370 -0.098 0.000 0.502 74 T N -2.495 111.869 114.554 -0.316 0.000 3.622 74 T HA -0.454 3.075 4.350 -1.369 0.000 0.380 74 T C 0.795 175.308 174.700 -0.311 0.000 0.764 74 T CA 0.857 62.651 62.100 -0.510 0.000 1.908 74 T CB -0.958 67.879 68.868 -0.052 0.000 1.771 74 T HN 0.073 8.122 8.240 -0.317 0.000 0.706 75 S N 0.867 116.397 115.700 -0.283 0.000 2.349 75 S HA -0.305 4.095 4.470 -0.116 0.000 0.216 75 S C 1.356 175.871 174.600 -0.141 0.000 1.033 75 S CA 2.803 60.911 58.200 -0.152 0.000 1.021 75 S CB 0.076 63.211 63.200 -0.109 0.000 0.968 75 S HN -0.011 8.093 8.310 -0.331 0.007 0.426 76 N N -0.531 118.119 118.700 -0.083 0.000 2.994 76 N HA 0.141 4.758 4.740 -0.204 0.000 0.306 76 N C -1.553 173.964 175.510 0.010 0.000 1.348 76 N CA -0.333 52.669 53.050 -0.080 0.000 1.109 76 N CB -0.391 38.092 38.487 -0.007 0.000 1.415 76 N HN 0.198 8.543 8.380 -0.059 0.000 0.529 77 H N -0.862 118.008 119.070 -0.333 0.000 2.616 77 H HA 0.170 4.673 4.556 -0.088 0.000 0.353 77 H C -0.978 173.973 175.328 -0.628 0.000 1.170 77 H CA -1.207 54.659 56.048 -0.302 0.000 1.212 77 H CB 2.799 32.455 29.762 -0.177 0.000 1.653 77 H HN -0.848 7.266 8.280 -0.139 0.082 0.537 78 F N 0.002 119.890 119.950 -0.104 0.000 2.402 78 F HA 0.255 4.701 4.527 -0.134 0.000 0.355 78 F C -0.845 174.967 175.800 0.019 0.000 1.123 78 F CA -1.206 56.755 58.000 -0.064 0.000 1.021 78 F CB 0.798 39.842 39.000 0.074 0.000 1.160 78 F HN -0.200 8.241 8.300 0.234 0.000 0.451 79 H N 3.901 123.205 119.070 0.390 0.000 2.525 79 H HA 0.153 5.007 4.556 0.329 -0.100 0.339 79 H C -0.845 174.765 175.328 0.471 0.000 1.109 79 H CA -0.184 56.082 56.048 0.363 0.000 1.352 79 H CB 1.043 30.949 29.762 0.240 0.000 1.461 79 H HN 0.471 8.763 8.280 0.020 0.000 0.533 80 V N 0.593 120.802 119.914 0.492 0.000 2.715 80 V HA 0.106 4.444 4.120 0.364 0.000 0.310 80 V C -1.631 174.634 176.094 0.286 0.000 1.054 80 V CA -1.502 60.987 62.300 0.314 0.000 0.928 80 V CB 3.191 35.069 31.823 0.091 0.000 1.007 80 V HN 0.388 8.738 8.190 0.454 0.113 0.437 81 F N 8.167 128.168 119.950 0.085 0.000 2.404 81 F HA 0.442 4.919 4.527 -0.084 0.000 0.339 81 F C -2.335 173.423 175.800 -0.070 0.000 1.105 81 F CA -1.793 56.199 58.000 -0.014 0.000 1.087 81 F CB 2.845 41.859 39.000 0.024 0.000 1.143 81 F HN 0.761 9.251 8.300 0.317 0.000 0.491 82 V N 5.892 125.167 119.914 -1.065 0.000 2.638 82 V HA 0.721 4.589 4.120 -0.712 -0.176 0.306 82 V C -1.096 174.419 176.094 -0.966 0.000 1.052 82 V CA -2.394 59.401 62.300 -0.842 0.000 0.885 82 V CB 3.170 34.792 31.823 -0.334 0.000 0.999 82 V HN 0.066 7.685 8.190 -0.951 0.000 0.424 83 G N 3.182 111.547 108.800 -0.724 0.000 2.949 83 G HA2 0.257 4.073 3.960 -0.241 0.000 0.285 83 G HA3 0.257 4.050 3.960 -0.278 0.000 0.285 83 G C -1.701 173.087 174.900 -0.186 0.000 1.395 83 G CA -0.927 43.960 45.100 -0.356 0.000 0.901 83 G HN 0.000 7.836 8.290 -0.594 0.098 0.519 84 D N -3.474 116.868 120.400 -0.098 0.000 2.945 84 D HA -0.347 4.243 4.640 -0.084 0.000 0.225 84 D C -1.017 175.201 176.300 -0.137 0.000 1.158 84 D CA 1.628 55.559 54.000 -0.114 0.000 0.805 84 D CB -0.982 39.728 40.800 -0.149 0.000 1.098 84 D HN 0.135 8.482 8.370 -0.038 0.000 0.426 85 L N -1.321 119.833 121.223 -0.114 0.000 2.319 85 L HA 0.152 4.424 4.340 -0.113 0.000 0.280 85 L C 0.178 176.998 176.870 -0.084 0.000 1.099 85 L CA -0.547 54.230 54.840 -0.104 0.000 0.828 85 L CB 0.088 42.086 42.059 -0.101 0.000 1.150 85 L HN -0.876 7.260 8.230 -0.100 0.034 0.442 86 S N 3.760 119.414 115.700 -0.077 0.000 2.559 86 S HA -0.052 4.382 4.470 -0.059 0.000 0.282 86 S C 0.595 175.168 174.600 -0.045 0.000 1.336 86 S CA -1.781 56.386 58.200 -0.055 0.000 1.037 86 S CB 0.771 63.949 63.200 -0.036 0.000 0.853 86 S HN 0.377 8.638 8.310 -0.082 0.000 0.523 87 P HA -0.005 4.390 4.420 -0.043 0.000 0.234 87 P C -0.463 176.821 177.300 -0.027 0.000 1.167 87 P CA 1.197 64.277 63.100 -0.034 0.000 0.763 87 P CB -0.131 31.554 31.700 -0.025 0.000 0.835 88 E N -2.934 117.253 120.200 -0.020 0.000 2.472 88 E HA -0.013 4.329 4.350 -0.013 0.000 0.196 88 E C 0.283 176.875 176.600 -0.013 0.000 1.033 88 E CA -0.718 55.674 56.400 -0.013 0.000 0.886 88 E CB 0.384 30.082 29.700 -0.003 0.000 0.944 88 E HN -0.281 7.996 8.360 -0.020 0.071 0.492 89 I N 0.983 121.540 120.570 -0.021 0.000 2.529 89 I HA -0.101 4.224 4.170 -0.009 -0.161 0.284 89 I C -0.060 176.042 176.117 -0.025 0.000 1.082 89 I CA -0.662 60.626 61.300 -0.020 0.000 1.406 89 I CB -0.447 37.536 38.000 -0.029 0.000 1.405 89 I HN -0.628 7.387 8.210 -0.028 0.178 0.548 90 T N 4.387 118.932 114.554 -0.015 0.000 2.942 90 T HA 0.351 4.686 4.350 -0.025 0.000 0.289 90 T C 1.125 175.817 174.700 -0.013 0.000 1.044 90 T CA -2.687 59.403 62.100 -0.016 0.000 1.023 90 T CB 2.686 71.549 68.868 -0.009 0.000 1.123 90 T HN -0.337 8.153 8.240 -0.006 -0.254 0.512 91 T N 5.334 119.878 114.554 -0.016 0.000 2.714 91 T HA -0.470 3.869 4.350 -0.019 0.000 0.268 91 T C 1.449 176.148 174.700 -0.000 0.000 1.036 91 T CA 4.930 67.022 62.100 -0.012 0.000 1.148 91 T CB -0.106 68.756 68.868 -0.010 0.000 0.856 91 T HN 0.531 8.760 8.240 -0.018 0.000 0.462 92 E N -0.232 119.970 120.200 0.004 0.000 2.017 92 E HA -0.334 4.024 4.350 0.012 0.000 0.193 92 E C 1.576 178.193 176.600 0.027 0.000 0.997 92 E CA 3.506 59.914 56.400 0.014 0.000 0.804 92 E CB -0.634 29.073 29.700 0.013 0.000 0.757 92 E HN -0.403 7.941 8.360 0.001 0.016 0.448 93 D N -0.578 119.836 120.400 0.024 0.000 2.192 93 D HA -0.314 4.347 4.640 0.034 0.000 0.189 93 D C 2.412 178.748 176.300 0.060 0.000 1.007 93 D CA 3.248 57.268 54.000 0.033 0.000 0.859 93 D CB -0.556 40.255 40.800 0.019 0.000 0.936 93 D HN -0.081 8.298 8.370 0.014 0.000 0.447 94 I N -0.822 119.788 120.570 0.066 0.000 2.091 94 I HA -0.617 3.664 4.170 0.184 0.000 0.239 94 I C 1.746 177.993 176.117 0.217 0.000 1.061 94 I CA 3.792 65.177 61.300 0.143 0.000 1.317 94 I CB -0.416 37.629 38.000 0.074 0.000 1.031 94 I HN -0.656 7.579 8.210 0.037 -0.004 0.401 95 K N -1.398 119.067 120.400 0.108 0.000 2.127 95 K HA -0.527 3.839 4.320 0.077 0.000 0.208 95 K C 2.603 179.284 176.600 0.135 0.000 1.047 95 K CA 3.456 59.796 56.287 0.088 0.000 0.927 95 K CB -0.340 32.169 32.500 0.016 0.000 0.716 95 K HN -0.765 7.519 8.250 0.056 0.000 0.450 96 A N -2.825 120.058 122.820 0.105 0.000 1.933 96 A HA -0.178 4.194 4.320 0.087 0.000 0.218 96 A C 1.424 179.078 177.584 0.117 0.000 1.175 96 A CA 2.551 54.644 52.037 0.094 0.000 0.628 96 A CB -0.807 18.231 19.000 0.062 0.000 0.814 96 A HN -0.105 7.995 8.150 0.085 0.100 0.444 97 A N -1.225 121.661 122.820 0.110 0.000 1.841 97 A HA -0.219 4.109 4.320 0.013 0.000 0.214 97 A C 1.129 178.720 177.584 0.012 0.000 1.195 97 A CA 2.304 54.331 52.037 -0.016 0.000 0.611 97 A CB 0.292 19.168 19.000 -0.207 0.000 0.835 97 A HN -0.429 7.668 8.150 0.135 0.133 0.443 98 F N -3.114 116.925 119.950 0.147 0.000 2.797 98 F HA -0.115 4.605 4.527 0.322 0.000 0.302 98 F C 1.978 177.993 175.800 0.359 0.000 1.130 98 F CA 0.761 58.932 58.000 0.287 0.000 1.387 98 F CB -0.617 38.536 39.000 0.256 0.000 1.107 98 F HN -0.608 8.001 8.300 0.516 0.000 0.577 99 A N 2.060 125.094 122.820 0.357 0.000 1.849 99 A HA -0.179 4.202 4.320 0.158 0.034 0.217 99 A C -0.628 177.086 177.584 0.217 0.000 1.202 99 A CA 4.193 56.360 52.037 0.215 0.000 0.629 99 A CB -2.694 16.387 19.000 0.134 0.000 0.834 99 A HN 0.148 8.355 8.150 0.302 0.124 0.447 100 P HA -0.072 4.356 4.420 0.013 0.000 0.239 100 P C -0.861 176.387 177.300 -0.086 0.000 1.184 100 P CA 1.466 64.568 63.100 0.004 0.000 0.760 100 P CB -0.411 31.219 31.700 -0.116 0.000 0.884 101 F N -1.382 118.667 119.950 0.165 0.000 2.693 101 F HA 0.078 4.681 4.527 0.128 0.000 0.303 101 F C -1.457 174.521 175.800 0.297 0.000 1.097 101 F CA 0.228 58.352 58.000 0.207 0.000 1.330 101 F CB 0.631 39.781 39.000 0.250 0.000 1.067 101 F HN -0.645 7.743 8.300 0.542 0.238 0.565 102 G N -2.372 106.663 108.800 0.391 0.000 2.535 102 G HA2 -0.245 3.873 3.960 0.263 0.000 0.662 102 G HA3 -0.245 3.995 3.960 0.466 0.000 0.662 102 G C -2.044 173.000 174.900 0.240 0.000 1.417 102 G CA -0.707 44.607 45.100 0.356 0.000 0.866 102 G HN -0.765 7.624 8.290 0.298 0.080 0.647 103 R N 1.183 121.779 120.500 0.161 0.000 2.486 103 R HA -0.223 4.137 4.340 0.035 0.000 0.303 103 R C -0.687 175.387 176.300 -0.377 0.000 0.958 103 R CA 0.908 57.019 56.100 0.018 0.000 1.077 103 R CB 0.438 30.900 30.300 0.270 0.000 0.921 103 R HN 0.120 8.526 8.270 0.228 0.000 0.406 104 I N 2.190 122.524 120.570 -0.393 0.000 2.385 104 I HA -0.029 3.732 4.170 -0.893 -0.127 0.294 104 I C 0.090 175.895 176.117 -0.520 0.000 0.988 104 I CA -0.576 60.352 61.300 -0.620 0.000 1.265 104 I CB 0.876 38.574 38.000 -0.505 0.000 1.388 104 I HN -0.061 8.026 8.210 -0.205 0.000 0.480 105 S N 5.312 120.674 115.700 -0.565 0.000 2.541 105 S HA 0.085 4.469 4.470 -0.143 0.000 0.219 105 S C -0.057 174.492 174.600 -0.086 0.000 1.025 105 S CA 0.548 58.600 58.200 -0.247 0.000 0.917 105 S CB 1.758 64.898 63.200 -0.100 0.000 0.859 105 S HN 0.356 8.276 8.310 -0.651 0.000 0.584 106 D N 4.237 124.604 120.400 -0.056 0.000 2.412 106 D HA 0.136 4.782 4.640 0.010 0.000 0.224 106 D C -2.106 174.174 176.300 -0.034 0.000 1.093 106 D CA -0.050 53.955 54.000 0.008 0.000 0.850 106 D CB 0.545 41.408 40.800 0.106 0.000 1.046 106 D HN -0.352 7.972 8.370 -0.077 0.000 0.507 107 A N 3.935 126.732 122.820 -0.038 0.000 2.381 107 A HA 0.997 5.549 4.320 -0.035 -0.253 0.299 107 A C -2.021 175.562 177.584 -0.002 0.000 1.049 107 A CA -1.119 50.891 52.037 -0.045 0.000 0.715 107 A CB 2.919 21.858 19.000 -0.102 0.000 1.222 107 A HN 0.303 8.437 8.150 -0.026 0.000 0.428 108 R N -0.223 120.295 120.500 0.031 0.000 2.733 108 R HA 0.610 4.954 4.340 0.007 0.000 0.272 108 R C -2.489 173.822 176.300 0.020 0.000 1.029 108 R CA -1.088 55.032 56.100 0.033 0.000 0.888 108 R CB 3.182 33.515 30.300 0.056 0.000 1.251 108 R HN 0.160 8.462 8.270 0.053 0.000 0.464 109 V N 1.280 121.183 119.914 -0.019 0.000 2.334 109 V HA 0.191 4.241 4.120 -0.116 0.000 0.281 109 V C -0.373 175.651 176.094 -0.117 0.000 1.016 109 V CA -1.407 60.842 62.300 -0.086 0.000 0.832 109 V CB 0.874 32.642 31.823 -0.092 0.000 0.999 109 V HN -0.218 7.963 8.190 -0.015 0.000 0.439 110 V N 10.430 130.222 119.914 -0.203 0.000 2.752 110 V HA -0.284 3.799 4.120 -0.061 0.000 0.306 110 V C -0.595 175.324 176.094 -0.290 0.000 1.099 110 V CA 1.427 63.566 62.300 -0.270 0.000 1.240 110 V CB -0.099 31.295 31.823 -0.715 0.000 0.887 110 V HN 0.229 8.273 8.190 -0.243 0.000 0.499 111 K N 4.206 124.511 120.400 -0.159 0.000 2.480 111 K HA 0.437 4.904 4.320 -0.152 -0.238 0.258 111 K C -1.703 174.859 176.600 -0.063 0.000 0.990 111 K CA -1.934 54.284 56.287 -0.115 0.000 0.857 111 K CB 3.789 36.248 32.500 -0.069 0.000 1.384 111 K HN -0.192 8.004 8.250 -0.090 0.000 0.446 112 D N 0.675 121.049 120.400 -0.043 0.000 2.348 112 D HA 0.017 4.660 4.640 0.005 0.000 0.253 112 D C 1.084 177.382 176.300 -0.003 0.000 1.161 112 D CA -0.062 53.932 54.000 -0.010 0.000 0.876 112 D CB 1.239 42.036 40.800 -0.005 0.000 1.160 112 D HN 0.105 8.444 8.370 -0.052 0.000 0.459 113 M N 1.173 120.778 119.600 0.009 0.000 2.659 113 M HA 0.075 4.557 4.480 0.003 0.000 0.243 113 M C -0.507 175.797 176.300 0.006 0.000 1.111 113 M CA 1.697 57.002 55.300 0.008 0.000 1.070 113 M CB -0.463 32.145 32.600 0.014 0.000 1.525 113 M HN 0.243 8.544 8.290 0.019 0.000 0.517 114 A N 0.060 122.884 122.820 0.006 0.000 1.973 114 A HA 0.142 4.465 4.320 0.005 0.000 0.210 114 A C 0.625 178.210 177.584 0.001 0.000 1.200 114 A CA 2.174 54.214 52.037 0.005 0.000 0.707 114 A CB 0.803 19.808 19.000 0.008 0.000 0.862 114 A HN 0.035 8.525 8.150 0.007 -0.335 0.461 115 T N -5.986 108.568 114.554 -0.001 0.000 2.987 115 T HA 0.091 4.439 4.350 -0.003 0.000 0.248 115 T C 0.900 175.596 174.700 -0.008 0.000 0.997 115 T CA -0.604 61.493 62.100 -0.004 0.000 1.013 115 T CB 2.486 71.351 68.868 -0.004 0.000 1.077 115 T HN -0.482 7.970 8.240 -0.001 -0.213 0.483 116 G N 1.987 110.780 108.800 -0.011 0.000 2.130 116 G HA2 -0.306 3.753 3.960 -0.018 0.000 0.216 116 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.216 116 G C -0.390 174.495 174.900 -0.025 0.000 0.999 116 G CA 0.150 45.240 45.100 -0.017 0.000 0.686 116 G HN -0.152 8.040 8.290 -0.010 0.092 0.515 117 K N -0.011 120.372 120.400 -0.028 0.000 2.098 117 K HA 0.242 4.543 4.320 -0.032 0.000 0.261 117 K C 0.133 176.699 176.600 -0.057 0.000 0.987 117 K CA -2.036 54.231 56.287 -0.034 0.000 0.916 117 K CB 1.181 33.666 32.500 -0.025 0.000 1.039 117 K HN -0.704 7.532 8.250 -0.023 0.000 0.455 118 S N 2.922 118.583 115.700 -0.064 0.000 2.670 118 S HA -0.234 4.270 4.470 -0.118 -0.106 0.308 118 S C 0.599 175.124 174.600 -0.124 0.000 1.232 118 S CA 1.606 59.746 58.200 -0.099 0.000 1.126 118 S CB -0.665 62.486 63.200 -0.082 0.000 0.897 118 S HN 0.358 8.637 8.310 -0.050 0.000 0.508 119 K N 6.376 126.648 120.400 -0.212 0.000 2.097 119 K HA -0.153 4.098 4.320 -0.114 0.000 0.206 119 K C 0.914 177.398 176.600 -0.194 0.000 1.049 119 K CA 1.518 57.654 56.287 -0.251 0.000 0.933 119 K CB 0.401 32.567 32.500 -0.557 0.000 0.717 119 K HN 0.771 8.760 8.250 -0.247 0.113 0.442 120 G N -3.531 105.114 108.800 -0.258 0.000 2.796 120 G HA2 -0.220 3.686 3.960 -0.091 0.000 0.198 120 G HA3 -0.220 3.750 3.960 0.016 0.000 0.198 120 G C -2.094 172.746 174.900 -0.100 0.000 1.062 120 G CA -0.150 44.890 45.100 -0.100 0.000 0.752 120 G HN -0.462 7.614 8.290 -0.340 0.011 0.487 121 Y N -0.381 119.840 120.300 -0.132 0.000 2.453 121 Y HA 0.942 5.427 4.550 -0.321 -0.127 0.326 121 Y C -1.143 174.568 175.900 -0.315 0.000 1.186 121 Y CA -3.334 54.611 58.100 -0.258 0.000 1.200 121 Y CB 1.284 39.633 38.460 -0.184 0.000 1.247 121 Y HN -0.578 7.279 8.280 -0.704 0.000 0.482 122 G N -1.955 106.643 108.800 -0.337 0.000 2.680 122 G HA2 0.645 4.450 3.960 -0.307 0.000 0.290 122 G HA3 0.645 4.493 3.960 -0.225 -0.023 0.290 122 G C -3.197 171.410 174.900 -0.487 0.000 1.355 122 G CA -1.366 43.527 45.100 -0.344 0.000 0.903 122 G HN 0.605 8.542 8.290 -0.386 0.122 0.474 123 F N -2.582 117.352 119.950 -0.027 0.000 2.508 123 F HA 0.846 5.582 4.527 0.023 -0.195 0.325 123 F C -0.857 174.889 175.800 -0.091 0.000 1.090 123 F CA -1.687 56.308 58.000 -0.009 0.000 0.945 123 F CB 4.406 43.424 39.000 0.030 0.000 1.156 123 F HN 0.287 8.624 8.300 0.062 0.000 0.463 124 V N 3.122 123.085 119.914 0.082 0.000 2.532 124 V HA 0.430 4.620 4.120 -0.168 -0.171 0.294 124 V C -1.505 174.599 176.094 0.016 0.000 1.036 124 V CA -0.477 61.733 62.300 -0.150 0.000 0.876 124 V CB 3.288 34.764 31.823 -0.577 0.000 1.012 124 V HN 0.322 8.632 8.190 0.199 0.000 0.432 125 S N 5.656 121.324 115.700 -0.054 0.000 2.509 125 S HA 0.843 5.747 4.470 0.332 -0.235 0.297 125 S C -0.910 173.541 174.600 -0.249 0.000 1.118 125 S CA -2.245 56.006 58.200 0.085 0.000 1.074 125 S CB 2.165 65.478 63.200 0.187 0.000 1.038 125 S HN 0.792 8.920 8.310 -0.122 0.108 0.498 126 F N 2.041 121.917 119.950 -0.122 0.000 2.556 126 F HA 0.402 4.685 4.527 -0.407 0.000 0.327 126 F C 0.855 176.474 175.800 -0.301 0.000 1.059 126 F CA -1.829 56.027 58.000 -0.240 0.000 0.953 126 F CB 2.394 41.348 39.000 -0.077 0.000 1.227 126 F HN 0.095 8.700 8.300 0.508 0.000 0.478 127 F N -0.432 119.501 119.950 -0.028 0.000 2.146 127 F HA -0.178 3.963 4.527 -0.642 0.000 0.298 127 F C 0.465 176.232 175.800 -0.054 0.000 1.096 127 F CA 2.691 60.564 58.000 -0.212 0.000 1.275 127 F CB 0.100 39.057 39.000 -0.071 0.000 1.008 127 F HN -0.143 7.985 8.300 -0.286 0.000 0.480 128 N N -2.965 115.860 118.700 0.209 0.000 2.471 128 N HA 0.223 4.976 4.740 0.021 0.000 0.288 128 N C -0.125 175.232 175.510 -0.255 0.000 1.220 128 N CA -0.676 52.373 53.050 -0.001 0.000 0.893 128 N CB 2.241 40.741 38.487 0.022 0.000 1.256 128 N HN -0.708 7.829 8.380 0.262 0.000 0.534 129 K N 1.195 121.073 120.400 -0.869 0.000 2.076 129 K HA -0.135 3.310 4.320 -1.457 0.000 0.204 129 K C 1.454 177.627 176.600 -0.711 0.000 1.051 129 K CA 3.481 58.977 56.287 -1.318 0.000 0.949 129 K CB 0.000 31.405 32.500 -1.826 0.000 0.726 129 K HN 0.518 8.155 8.250 -1.022 0.000 0.443 130 W N -2.506 118.692 121.300 -0.169 0.000 2.315 130 W HA -0.276 4.325 4.660 -0.098 0.000 0.323 130 W C 1.389 177.839 176.519 -0.114 0.000 1.233 130 W CA 2.331 59.616 57.345 -0.099 0.000 1.267 130 W CB -1.425 28.013 29.460 -0.038 0.000 1.160 130 W HN -0.116 6.977 8.180 -1.812 0.000 0.474 131 D N -1.091 119.388 120.400 0.131 0.000 2.204 131 D HA -0.394 4.406 4.640 0.176 -0.055 0.189 131 D C 2.118 178.195 176.300 -0.372 0.000 1.006 131 D CA 3.496 57.532 54.000 0.059 0.000 0.855 131 D CB -0.946 39.995 40.800 0.235 0.000 0.946 131 D HN 0.013 8.504 8.370 0.201 0.000 0.448 132 A N -1.173 121.159 122.820 -0.813 0.000 1.828 132 A HA -0.284 2.553 4.320 -2.472 0.000 0.215 132 A C 2.211 179.434 177.584 -0.601 0.000 1.203 132 A CA 2.826 54.088 52.037 -1.291 0.000 0.614 132 A CB -0.670 17.851 19.000 -0.798 0.000 0.844 132 A HN -0.733 7.110 8.150 -0.513 0.000 0.445 133 E N -1.138 118.851 120.200 -0.351 0.000 2.095 133 E HA -0.530 3.564 4.350 -0.428 0.000 0.212 133 E C 2.404 178.906 176.600 -0.163 0.000 1.044 133 E CA 3.197 59.457 56.400 -0.233 0.000 0.857 133 E CB -0.456 29.250 29.700 0.010 0.000 0.764 133 E HN -0.232 7.959 8.360 -0.283 0.000 0.462 134 N N -1.201 117.474 118.700 -0.042 0.000 2.069 134 N HA -0.367 4.408 4.740 0.058 0.000 0.196 134 N C 1.994 177.521 175.510 0.027 0.000 1.024 134 N CA 3.101 56.185 53.050 0.057 0.000 0.869 134 N CB -0.425 38.162 38.487 0.166 0.000 1.035 134 N HN 0.118 8.493 8.380 -0.008 0.000 0.434 135 A N -0.659 122.112 122.820 -0.082 0.000 1.845 135 A HA -0.294 3.615 4.320 -0.686 0.000 0.215 135 A C 2.191 179.615 177.584 -0.266 0.000 1.195 135 A CA 2.908 54.727 52.037 -0.364 0.000 0.616 135 A CB -0.363 18.486 19.000 -0.252 0.000 0.832 135 A HN -0.381 7.618 8.150 -0.112 0.084 0.443 136 I N -1.970 118.457 120.570 -0.239 0.000 2.285 136 I HA -0.697 3.371 4.170 -0.170 0.000 0.253 136 I C 2.039 178.039 176.117 -0.195 0.000 1.104 136 I CA 3.925 65.069 61.300 -0.261 0.000 1.372 136 I CB -0.371 37.310 38.000 -0.532 0.000 1.057 136 I HN -0.097 7.930 8.210 -0.304 0.000 0.431 137 Q N -2.754 116.952 119.800 -0.157 0.000 2.063 137 Q HA -0.250 4.039 4.340 -0.086 0.000 0.194 137 Q C 2.042 178.001 176.000 -0.068 0.000 0.974 137 Q CA 2.365 58.115 55.803 -0.088 0.000 0.827 137 Q CB 0.253 28.965 28.738 -0.044 0.000 0.902 137 Q HN -0.579 7.565 8.270 -0.161 0.029 0.462 138 Q N -2.030 117.742 119.800 -0.047 0.000 1.993 138 Q HA -0.291 4.062 4.340 0.022 0.000 0.202 138 Q C 1.909 177.835 176.000 -0.123 0.000 0.984 138 Q CA 2.197 57.997 55.803 -0.005 0.000 0.837 138 Q CB 0.152 29.009 28.738 0.198 0.000 0.902 138 Q HN -0.161 8.091 8.270 -0.031 0.000 0.423 139 M N -2.574 116.808 119.600 -0.363 0.000 2.195 139 M HA -0.190 4.015 4.480 -0.459 0.000 0.260 139 M C 1.244 177.397 176.300 -0.244 0.000 1.066 139 M CA 0.147 55.155 55.300 -0.487 0.000 1.089 139 M CB -0.145 31.921 32.600 -0.891 0.000 1.377 139 M HN 0.053 7.958 8.290 -0.472 0.101 0.411 140 G N -4.158 104.545 108.800 -0.162 0.000 2.298 140 G HA2 -0.244 3.662 3.960 -0.090 0.000 0.263 140 G HA3 -0.244 3.784 3.960 -0.080 -0.116 0.263 140 G C -0.170 174.693 174.900 -0.062 0.000 1.229 140 G CA 1.059 46.102 45.100 -0.095 0.000 0.976 140 G HN -0.706 7.380 8.290 -0.174 0.099 0.459 141 G N 6.068 114.833 108.800 -0.058 0.000 2.141 141 G HA2 -0.394 3.542 3.960 -0.040 0.000 0.231 141 G HA3 -0.394 3.567 3.960 0.001 0.000 0.231 141 G C -0.540 174.373 174.900 0.022 0.000 0.984 141 G CA -0.158 44.928 45.100 -0.022 0.000 0.660 141 G HN -0.060 8.182 8.290 -0.079 0.000 0.525 142 Q N -1.669 118.123 119.800 -0.014 0.000 2.185 142 Q HA 0.218 4.667 4.340 0.181 0.000 0.225 142 Q C -1.480 174.568 176.000 0.079 0.000 0.983 142 Q CA -1.497 54.349 55.803 0.073 0.000 0.950 142 Q CB 2.359 31.087 28.738 -0.016 0.000 1.176 142 Q HN -0.425 7.757 8.270 -0.074 0.043 0.510 143 W N -0.620 120.646 121.300 -0.056 0.000 2.278 143 W HA 0.088 4.863 4.660 -0.043 -0.141 0.317 143 W C -0.527 175.962 176.519 -0.049 0.000 1.030 143 W CA -0.799 56.519 57.345 -0.045 0.000 1.334 143 W CB 0.055 29.497 29.460 -0.030 0.000 1.215 143 W HN 0.259 8.655 8.180 0.360 0.000 0.405 144 L N 4.933 126.184 121.223 0.047 0.000 2.282 144 L HA 0.328 4.695 4.340 0.044 0.000 0.288 144 L C 0.275 177.170 176.870 0.040 0.000 1.033 144 L CA -1.653 53.200 54.840 0.023 0.000 0.807 144 L CB 1.945 43.982 42.059 -0.036 0.000 1.209 144 L HN 0.353 8.542 8.230 -0.068 0.000 0.423 145 G N 6.000 114.835 108.800 0.058 0.000 5.359 145 G HA2 -0.485 3.504 3.960 0.049 0.000 0.333 145 G HA3 -0.485 3.495 3.960 0.032 0.000 0.333 145 G C 0.112 175.069 174.900 0.096 0.000 1.365 145 G CA 0.935 46.069 45.100 0.056 0.000 1.008 145 G HN 0.528 8.853 8.290 0.058 0.000 0.816 146 G N 0.219 109.084 108.800 0.108 0.000 4.818 146 G HA2 0.056 4.174 3.960 0.263 0.000 0.253 146 G HA3 0.056 4.094 3.960 0.130 0.000 0.253 146 G C -1.788 173.227 174.900 0.193 0.000 0.986 146 G CA -0.096 45.115 45.100 0.186 0.000 0.785 146 G HN -0.107 8.180 8.290 0.056 0.036 0.325 147 R N -1.769 118.723 120.500 -0.012 0.000 2.692 147 R HA 0.199 4.018 4.340 -0.869 0.000 0.269 147 R C -2.011 173.848 176.300 -0.734 0.000 1.030 147 R CA -1.357 54.451 56.100 -0.486 0.000 0.882 147 R CB 3.688 33.805 30.300 -0.304 0.000 1.250 147 R HN -0.272 8.007 8.270 0.015 0.000 0.465 148 Q N -0.543 118.518 119.800 -1.231 0.000 2.584 148 Q HA 0.375 4.359 4.340 -0.950 -0.214 0.235 148 Q C 0.195 175.937 176.000 -0.429 0.000 1.079 148 Q CA 1.088 56.341 55.803 -0.917 0.000 0.977 148 Q CB 0.972 29.221 28.738 -0.815 0.000 1.293 148 Q HN 0.175 7.579 8.270 -1.443 0.000 0.553 149 I N -7.723 112.675 120.570 -0.286 0.000 2.802 149 I HA 0.563 4.787 4.170 -0.198 -0.173 0.298 149 I C -2.156 173.871 176.117 -0.150 0.000 1.176 149 I CA -2.306 58.877 61.300 -0.195 0.000 1.025 149 I CB 4.457 42.364 38.000 -0.155 0.000 1.243 149 I HN 0.167 8.212 8.210 -0.274 0.000 0.424 150 R N 2.130 122.543 120.500 -0.143 0.000 2.239 150 R HA 0.493 4.803 4.340 -0.050 0.000 0.332 150 R C -0.942 175.292 176.300 -0.109 0.000 0.988 150 R CA -1.660 54.396 56.100 -0.073 0.000 0.859 150 R CB 0.479 30.794 30.300 0.025 0.000 1.148 150 R HN 0.294 8.322 8.270 -0.180 0.133 0.482 151 T N 2.205 116.735 114.554 -0.041 0.000 2.829 151 T HA 0.840 5.403 4.350 -0.083 -0.263 0.282 151 T C -0.406 174.327 174.700 0.054 0.000 0.990 151 T CA -1.322 60.767 62.100 -0.017 0.000 1.028 151 T CB 1.813 70.678 68.868 -0.006 0.000 0.951 151 T HN 0.191 8.408 8.240 -0.038 0.000 0.460 152 N N 3.091 121.879 118.700 0.147 0.000 3.261 152 N HA 0.134 4.791 4.740 -0.139 0.000 0.248 152 N C -2.006 173.565 175.510 0.101 0.000 1.498 152 N CA 0.309 53.404 53.050 0.076 0.000 0.884 152 N CB 4.088 42.688 38.487 0.187 0.000 1.428 152 N HN -0.039 8.456 8.380 0.192 0.000 0.517 153 W N -0.352 121.033 121.300 0.141 0.000 2.446 153 W HA 0.035 4.791 4.660 0.160 0.000 0.316 153 W C 0.402 177.000 176.519 0.132 0.000 1.376 153 W CA 0.878 58.303 57.345 0.133 0.000 1.300 153 W CB -0.024 29.487 29.460 0.085 0.000 1.351 153 W HN 0.451 8.702 8.180 0.117 0.000 0.530 154 A N 4.861 128.006 122.820 0.541 0.000 1.908 154 A HA -0.224 4.298 4.320 0.337 0.000 0.218 154 A C 0.195 177.935 177.584 0.261 0.000 1.181 154 A CA 1.855 54.144 52.037 0.420 0.000 0.627 154 A CB -0.024 19.321 19.000 0.576 0.000 0.818 154 A HN 0.367 8.911 8.150 0.657 0.000 0.445 155 T N -2.704 112.005 114.554 0.258 0.000 2.728 155 T HA 0.037 4.442 4.350 0.092 0.000 0.296 155 T C -0.703 174.043 174.700 0.076 0.000 0.940 155 T CA -0.211 61.962 62.100 0.121 0.000 1.013 155 T CB -0.051 68.861 68.868 0.074 0.000 0.912 155 T HN -0.136 8.316 8.240 0.354 0.000 0.484 156 R N 3.675 124.199 120.500 0.040 0.000 2.836 156 R HA 0.345 4.695 4.340 0.018 0.000 0.269 156 R C -1.623 174.675 176.300 -0.003 0.000 1.010 156 R CA -1.211 54.902 56.100 0.022 0.000 0.930 156 R CB 2.103 32.421 30.300 0.030 0.000 1.218 156 R HN 0.418 8.705 8.270 0.029 0.000 0.473 157 K N 1.668 122.064 120.400 -0.006 0.000 2.143 157 K HA 0.294 4.606 4.320 -0.015 0.000 0.272 157 K C -1.573 175.020 176.600 -0.012 0.000 1.001 157 K CA -1.936 54.344 56.287 -0.012 0.000 0.915 157 K CB 0.299 32.792 32.500 -0.012 0.000 1.047 157 K HN 0.283 8.533 8.250 -0.000 0.000 0.458 158 P HA 0.170 4.578 4.420 -0.021 0.000 0.272 158 P C -1.943 175.350 177.300 -0.012 0.000 1.223 158 P CA -1.158 61.932 63.100 -0.016 0.000 0.784 158 P CB -0.529 31.161 31.700 -0.017 0.000 0.923 159 P HA 0.004 4.421 4.420 -0.005 0.000 0.272 159 P C -1.201 176.096 177.300 -0.005 0.000 1.240 159 P CA -0.483 62.612 63.100 -0.007 0.000 0.791 159 P CB 0.496 32.191 31.700 -0.009 0.000 0.978 160 A N 0.640 123.459 122.820 -0.002 0.000 2.302 160 A HA 0.285 4.604 4.320 -0.002 0.000 0.285 160 A C -1.875 175.710 177.584 0.001 0.000 1.105 160 A CA -1.657 50.380 52.037 -0.001 0.000 0.816 160 A CB -0.096 18.905 19.000 0.001 0.000 1.067 160 A HN 0.030 8.179 8.150 -0.001 0.000 0.489 161 P HA 0.039 4.461 4.420 0.003 0.000 0.268 161 P C -1.529 175.776 177.300 0.008 0.000 1.282 161 P CA 0.061 63.163 63.100 0.004 0.000 0.880 161 P CB -0.478 31.224 31.700 0.003 0.000 0.971 162 K N 5.020 125.427 120.400 0.012 0.000 2.582 162 K HA 0.117 4.449 4.320 0.020 0.000 0.259 162 K C -1.701 174.915 176.600 0.026 0.000 0.973 162 K CA 0.115 56.413 56.287 0.018 0.000 0.880 162 K CB 1.698 34.207 32.500 0.015 0.000 1.310 162 K HN 0.046 8.303 8.250 0.010 0.000 0.443 163 S N 4.328 120.052 115.700 0.040 0.000 2.536 163 S HA 0.408 4.910 4.470 0.053 0.000 0.287 163 S C -1.096 173.565 174.600 0.102 0.000 1.101 163 S CA -0.248 57.989 58.200 0.062 0.000 0.950 163 S CB 1.462 64.696 63.200 0.056 0.000 1.056 163 S HN 0.205 8.540 8.310 0.040 0.000 0.481 164 T N 1.399 116.035 114.554 0.138 0.000 2.885 164 T HA 0.250 4.710 4.350 0.183 0.000 0.322 164 T C -1.913 172.941 174.700 0.256 0.000 1.387 164 T CA -0.102 62.093 62.100 0.159 0.000 1.041 164 T CB 1.020 69.919 68.868 0.053 0.000 1.287 164 T HN 0.137 8.449 8.240 0.121 0.000 0.491 165 Y N 0.623 120.922 120.300 -0.001 0.000 2.558 165 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 165 Y C -2.121 173.779 175.900 -0.000 0.000 1.125 165 Y CA -0.964 57.136 58.100 -0.000 0.000 1.039 165 Y CB 1.603 40.062 38.460 -0.001 0.000 1.331 165 Y HN 0.411 8.631 8.280 -0.099 0.000 0.456 166 E N 1.933 122.133 120.200 0.001 0.000 2.356 166 E HA 0.212 4.452 4.350 -0.184 0.000 0.275 166 E C -1.845 174.767 176.600 0.020 0.000 0.904 166 E CA -0.779 55.579 56.400 -0.070 0.000 0.757 166 E CB 1.776 31.436 29.700 -0.066 0.000 1.232 166 E HN 0.336 8.761 8.360 0.107 0.000 0.442 167 S N 3.227 118.931 115.700 0.007 0.000 2.775 167 S HA 0.200 4.691 4.470 0.034 0.000 0.277 167 S C -0.557 174.049 174.600 0.010 0.000 1.156 167 S CA -0.007 58.211 58.200 0.030 0.000 1.081 167 S CB 0.926 64.163 63.200 0.062 0.000 1.054 167 S HN 0.179 8.471 8.310 -0.031 0.000 0.482 168 N N 8.016 126.720 118.700 0.007 0.000 2.555 168 N HA 0.108 4.846 4.740 -0.003 0.000 0.244 168 N C 0.518 176.032 175.510 0.006 0.000 1.114 168 N CA -0.105 52.947 53.050 0.002 0.000 0.963 168 N CB -0.320 38.167 38.487 0.000 0.000 1.276 168 N HN 0.419 8.805 8.380 0.011 0.000 0.510 169 T N 2.196 116.755 114.554 0.007 0.000 2.614 169 T HA -0.200 4.157 4.350 0.011 0.000 0.263 169 T C 0.965 175.669 174.700 0.006 0.000 1.055 169 T CA 1.082 63.187 62.100 0.008 0.000 1.162 169 T CB 0.091 68.964 68.868 0.009 0.000 0.863 169 T HN -0.005 8.238 8.240 0.005 0.000 0.414 170 K N 0.215 120.617 120.400 0.003 0.000 3.077 170 K HA -0.312 4.009 4.320 0.001 0.000 0.264 170 K C -1.653 174.949 176.600 0.003 0.000 1.008 170 K CA 0.413 56.701 56.287 0.002 0.000 0.740 170 K CB -0.933 31.568 32.500 0.002 0.000 1.273 170 K HN 0.185 8.436 8.250 0.002 0.000 0.477 171 Q N -1.550 118.252 119.800 0.004 0.000 2.320 171 Q HA 0.120 4.462 4.340 0.003 0.000 0.272 171 Q C -0.907 175.095 176.000 0.004 0.000 1.023 171 Q CA -0.461 55.344 55.803 0.004 0.000 0.855 171 Q CB 2.282 31.023 28.738 0.005 0.000 1.367 171 Q HN -0.398 7.870 8.270 0.004 0.004 0.406 172 S N 2.761 118.463 115.700 0.003 0.000 2.371 172 S HA 0.141 4.613 4.470 0.003 0.000 0.219 172 S C 0.016 174.618 174.600 0.004 0.000 1.040 172 S CA 0.101 58.303 58.200 0.003 0.000 0.958 172 S CB 0.974 64.175 63.200 0.002 0.000 0.860 172 S HN 0.153 8.465 8.310 0.003 0.000 0.487 173 G N 1.846 110.648 108.800 0.004 0.000 2.473 173 G HA2 0.034 3.997 3.960 0.004 0.000 0.298 173 G HA3 0.034 3.996 3.960 0.004 0.000 0.298 173 G C -2.917 171.985 174.900 0.003 0.000 1.575 173 G CA -0.401 44.701 45.100 0.004 0.000 0.846 173 G HN -0.521 7.771 8.290 0.003 0.000 0.585 174 P HA 0.129 4.551 4.420 0.003 0.000 0.271 174 P C -1.557 175.745 177.300 0.003 0.000 1.218 174 P CA -0.572 62.530 63.100 0.003 0.000 0.780 174 P CB 0.794 32.496 31.700 0.004 0.000 0.901 175 S N 1.756 117.457 115.700 0.003 0.000 2.572 175 S HA 0.249 4.721 4.470 0.002 0.000 0.274 175 S C -0.858 173.744 174.600 0.002 0.000 1.150 175 S CA -0.368 57.833 58.200 0.002 0.000 0.944 175 S CB 1.945 65.146 63.200 0.002 0.000 1.071 175 S HN -0.142 8.170 8.310 0.003 0.000 0.479 176 S N 3.431 119.132 115.700 0.002 0.000 2.572 176 S HA 0.164 4.635 4.470 0.002 0.000 0.274 176 S C 0.676 175.277 174.600 0.002 0.000 1.150 176 S CA -0.055 58.146 58.200 0.002 0.000 0.944 176 S CB 1.226 64.428 63.200 0.002 0.000 1.071 176 S HN 0.018 8.329 8.310 0.002 0.000 0.479 177 G N 0.000 108.801 108.800 0.002 0.000 5.446 177 G HA2 0.000 nan 3.960 nan 0.000 0.244 177 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 177 G CA 0.000 45.101 45.100 0.002 0.000 0.502 177 G HN 0.000 8.291 8.290 0.002 0.000 0.925