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 2cok_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDKP LSNMKILTLG KLSRNKDEVK AMIEKLGGKL TGTANKASLC DATA SEQUENCE ISTKKEVEKM NKKMEEVKEA NIRVVSEDFL QDVSASTKSL QELFLAHILS DATA SEQUENCE SWGAEVKSGP SSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.469 115.231 115.700 0.001 0.000 2.305 2 S HA 0.122 4.593 4.470 0.001 0.000 0.208 2 S C -1.514 173.087 174.600 0.001 0.000 0.797 2 S CA 0.631 58.832 58.200 0.001 0.000 1.007 2 S CB -0.067 63.134 63.200 0.001 0.000 1.334 2 S HN 0.040 8.350 8.310 0.001 0.000 0.380 3 S N 3.012 118.712 115.700 0.001 0.000 2.580 3 S HA 0.135 4.606 4.470 0.000 0.000 0.281 3 S C -1.232 173.368 174.600 0.000 0.000 1.129 3 S CA 0.927 59.127 58.200 0.000 0.000 0.862 3 S CB 0.992 64.192 63.200 -0.000 0.000 1.090 3 S HN -0.025 8.286 8.310 0.001 0.000 0.451 4 G N 4.162 112.962 108.800 -0.000 0.000 2.721 4 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.462 4 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.462 4 G C -1.785 173.115 174.900 -0.000 0.000 1.062 4 G CA -0.167 44.933 45.100 -0.001 0.000 1.233 4 G HN 0.333 8.623 8.290 -0.000 0.000 0.545 5 S N -0.099 115.600 115.700 -0.000 0.000 2.611 5 S HA 0.127 4.598 4.470 0.001 0.000 0.268 5 S C -1.116 173.484 174.600 -0.000 0.000 1.156 5 S CA -0.276 57.925 58.200 0.001 0.000 0.817 5 S CB 1.864 65.065 63.200 0.002 0.000 1.122 5 S HN -0.165 8.144 8.310 -0.001 0.000 0.466 6 S N 1.216 116.917 115.700 0.001 0.000 3.232 6 S HA -0.203 4.267 4.470 0.001 0.000 0.706 6 S C -1.184 173.415 174.600 -0.002 0.000 0.765 6 S CA 0.624 58.824 58.200 0.000 0.000 1.402 6 S CB 0.172 63.372 63.200 0.000 0.000 1.062 6 S HN 0.259 8.570 8.310 0.002 0.000 0.744 7 G N 2.314 111.112 108.800 -0.003 0.000 2.570 7 G HA2 0.057 4.013 3.960 -0.007 0.000 0.310 7 G HA3 0.057 4.013 3.960 -0.007 0.000 0.310 7 G C -2.404 172.491 174.900 -0.008 0.000 1.266 7 G CA -0.040 45.056 45.100 -0.006 0.000 0.825 7 G HN -0.481 7.808 8.290 -0.002 0.000 0.483 8 D N 1.659 122.051 120.400 -0.013 0.000 2.398 8 D HA -0.036 4.593 4.640 -0.017 0.000 0.250 8 D C -1.024 175.266 176.300 -0.017 0.000 1.287 8 D CA 0.531 54.520 54.000 -0.019 0.000 0.992 8 D CB -0.067 40.718 40.800 -0.027 0.000 1.071 8 D HN 0.020 8.381 8.370 -0.014 0.000 0.514 9 K N 4.326 124.720 120.400 -0.010 0.000 2.626 9 K HA 0.578 5.019 4.320 -0.007 -0.125 0.223 9 K C -2.304 174.300 176.600 0.006 0.000 0.992 9 K CA -2.321 53.965 56.287 -0.002 0.000 1.024 9 K CB 0.366 32.869 32.500 0.005 0.000 1.225 9 K HN -0.612 7.633 8.250 -0.007 0.000 0.498 10 P HA -0.027 4.404 4.420 0.017 0.000 0.213 10 P C -0.236 177.106 177.300 0.069 0.000 1.169 10 P CA 1.516 64.627 63.100 0.019 0.000 0.885 10 P CB 0.398 32.087 31.700 -0.018 0.000 0.779 11 L N -3.194 118.078 121.223 0.083 0.000 2.549 11 L HA -0.061 4.383 4.340 0.173 0.000 0.229 11 L C 0.973 177.892 176.870 0.081 0.000 1.158 11 L CA -0.865 54.048 54.840 0.123 0.000 0.842 11 L CB -1.386 40.757 42.059 0.140 0.000 0.952 11 L HN -0.328 7.933 8.230 0.052 0.000 0.452 12 S N 0.132 115.865 115.700 0.054 0.000 3.361 12 S HA -0.368 4.199 4.470 0.035 -0.076 0.396 12 S C -0.395 174.232 174.600 0.045 0.000 1.165 12 S CA 2.161 60.385 58.200 0.040 0.000 1.192 12 S CB -0.293 62.923 63.200 0.028 0.000 0.843 12 S HN -0.568 7.668 8.310 0.044 0.101 0.528 13 N N 3.812 122.537 118.700 0.041 0.000 2.932 13 N HA -0.248 4.511 4.740 0.032 0.000 0.247 13 N C -1.920 173.619 175.510 0.048 0.000 1.101 13 N CA 1.436 54.509 53.050 0.039 0.000 0.672 13 N CB -0.927 37.581 38.487 0.035 0.000 0.985 13 N HN 0.034 8.437 8.380 0.038 0.000 0.561 14 M N -2.277 117.355 119.600 0.053 0.000 2.294 14 M HA 0.017 4.525 4.480 0.047 0.000 0.280 14 M C -2.322 174.007 176.300 0.048 0.000 1.085 14 M CA -0.407 54.928 55.300 0.057 0.000 0.969 14 M CB 4.672 37.327 32.600 0.092 0.000 1.770 14 M HN -0.503 7.817 8.290 0.050 0.000 0.485 15 K N 4.160 124.578 120.400 0.031 0.000 2.263 15 K HA 0.461 5.034 4.320 0.028 -0.236 0.282 15 K C -0.664 175.944 176.600 0.014 0.000 1.089 15 K CA -0.495 55.806 56.287 0.023 0.000 0.907 15 K CB 0.712 33.221 32.500 0.015 0.000 1.148 15 K HN 0.365 8.630 8.250 0.025 0.000 0.470 16 I N 5.037 125.622 120.570 0.025 0.000 2.385 16 I HA 0.019 4.304 4.170 -0.016 -0.124 0.294 16 I C -1.503 174.618 176.117 0.007 0.000 0.988 16 I CA -1.122 60.187 61.300 0.014 0.000 1.265 16 I CB 1.168 39.202 38.000 0.057 0.000 1.388 16 I HN 0.526 8.657 8.210 0.037 0.101 0.480 17 L N 6.529 127.745 121.223 -0.012 0.000 2.330 17 L HA 0.657 5.000 4.340 0.005 0.000 0.271 17 L C -1.677 175.190 176.870 -0.006 0.000 1.013 17 L CA -1.650 53.187 54.840 -0.004 0.000 0.816 17 L CB 4.357 46.414 42.059 -0.003 0.000 1.287 17 L HN 0.514 8.601 8.230 -0.037 0.121 0.435 18 T N 0.833 115.390 114.554 0.005 0.000 2.893 18 T HA 0.609 5.158 4.350 -0.001 -0.200 0.291 18 T C -1.480 173.226 174.700 0.010 0.000 1.028 18 T CA -1.667 60.437 62.100 0.006 0.000 0.995 18 T CB 2.404 71.280 68.868 0.013 0.000 1.051 18 T HN 0.029 8.274 8.240 0.008 0.000 0.470 19 L N 1.718 122.947 121.223 0.011 0.000 2.397 19 L HA 0.350 4.700 4.340 0.016 0.000 0.251 19 L C 1.385 178.264 176.870 0.015 0.000 1.064 19 L CA -0.508 54.341 54.840 0.016 0.000 0.859 19 L CB 3.939 46.013 42.059 0.025 0.000 1.468 19 L HN -0.114 8.120 8.230 0.007 0.000 0.411 20 G N 0.905 109.715 108.800 0.017 0.000 2.582 20 G HA2 -0.432 3.537 3.960 0.015 0.000 0.300 20 G HA3 -0.432 3.537 3.960 0.016 0.000 0.300 20 G C -1.210 173.698 174.900 0.013 0.000 1.300 20 G CA 1.090 46.199 45.100 0.015 0.000 0.959 20 G HN 0.218 8.519 8.290 0.019 0.000 0.548 21 K N 2.591 122.998 120.400 0.012 0.000 2.292 21 K HA 0.205 4.532 4.320 0.011 0.000 0.257 21 K C -1.056 175.551 176.600 0.011 0.000 0.940 21 K CA -0.505 55.789 56.287 0.011 0.000 0.811 21 K CB 1.221 33.727 32.500 0.010 0.000 1.120 21 K HN 0.008 8.265 8.250 0.013 0.000 0.428 22 L N 4.381 125.612 121.223 0.012 0.000 2.298 22 L HA 0.325 4.673 4.340 0.013 0.000 0.268 22 L C 0.136 177.012 176.870 0.011 0.000 1.010 22 L CA -0.960 53.887 54.840 0.013 0.000 0.812 22 L CB 1.455 43.523 42.059 0.016 0.000 1.331 22 L HN 0.251 8.488 8.230 0.012 0.000 0.450 23 S N -1.005 114.701 115.700 0.011 0.000 2.374 23 S HA -0.233 4.242 4.470 0.008 0.000 0.227 23 S C 0.314 174.919 174.600 0.007 0.000 1.037 23 S CA 2.134 60.339 58.200 0.008 0.000 1.024 23 S CB 0.165 63.369 63.200 0.006 0.000 0.861 23 S HN 0.181 8.499 8.310 0.012 0.000 0.456 24 R N -2.654 117.851 120.500 0.008 0.000 2.541 24 R HA 0.048 4.391 4.340 0.005 0.000 0.254 24 R C -1.740 174.565 176.300 0.009 0.000 1.130 24 R CA -0.567 55.537 56.100 0.007 0.000 1.152 24 R CB 1.622 31.926 30.300 0.007 0.000 1.222 24 R HN -0.690 7.692 8.270 0.010 -0.106 0.579 25 N N -1.763 116.941 118.700 0.008 0.000 2.476 25 N HA 0.011 4.756 4.740 0.008 0.000 0.275 25 N C 1.043 176.559 175.510 0.010 0.000 1.190 25 N CA -0.338 52.717 53.050 0.008 0.000 0.977 25 N CB 2.009 40.500 38.487 0.007 0.000 1.200 25 N HN 0.172 8.556 8.380 0.006 0.000 0.515 26 K N 1.186 121.592 120.400 0.010 0.000 2.074 26 K HA -0.421 3.908 4.320 0.014 0.000 0.209 26 K C 1.376 177.984 176.600 0.012 0.000 1.048 26 K CA 3.972 60.266 56.287 0.012 0.000 0.926 26 K CB -0.309 32.198 32.500 0.011 0.000 0.713 26 K HN 0.505 8.761 8.250 0.009 0.000 0.444 27 D N -1.716 118.690 120.400 0.010 0.000 2.075 27 D HA -0.215 4.431 4.640 0.009 0.000 0.196 27 D C 2.002 178.307 176.300 0.009 0.000 0.985 27 D CA 3.789 57.794 54.000 0.009 0.000 0.834 27 D CB -0.510 40.294 40.800 0.007 0.000 0.987 27 D HN 0.165 8.541 8.370 0.008 -0.001 0.452 28 E N -1.441 118.763 120.200 0.007 0.000 2.169 28 E HA -0.321 4.032 4.350 0.004 0.000 0.202 28 E C 2.655 179.260 176.600 0.009 0.000 1.016 28 E CA 2.946 59.349 56.400 0.006 0.000 0.817 28 E CB -0.239 29.464 29.700 0.004 0.000 0.736 28 E HN 0.331 8.695 8.360 0.007 0.000 0.462 29 V N -0.083 119.839 119.914 0.014 0.000 2.331 29 V HA -0.428 3.704 4.120 0.021 0.000 0.242 29 V C 1.289 177.397 176.094 0.024 0.000 1.034 29 V CA 4.739 67.052 62.300 0.021 0.000 1.027 29 V CB 0.208 32.047 31.823 0.026 0.000 0.667 29 V HN 0.308 8.403 8.190 0.013 0.102 0.457 30 K N 0.168 120.580 120.400 0.020 0.000 2.173 30 K HA -0.498 3.837 4.320 0.025 0.000 0.207 30 K C 2.394 179.005 176.600 0.018 0.000 1.046 30 K CA 3.474 59.773 56.287 0.020 0.000 0.929 30 K CB -0.206 32.304 32.500 0.016 0.000 0.720 30 K HN 0.482 8.559 8.250 0.018 0.183 0.453 31 A N -1.015 121.814 122.820 0.013 0.000 1.855 31 A HA -0.229 4.097 4.320 0.010 0.000 0.215 31 A C 2.282 179.872 177.584 0.009 0.000 1.191 31 A CA 2.908 54.950 52.037 0.009 0.000 0.613 31 A CB -0.645 18.358 19.000 0.005 0.000 0.829 31 A HN 0.586 8.626 8.150 0.012 0.117 0.442 32 M N -0.622 118.983 119.600 0.009 0.000 2.115 32 M HA -0.409 4.068 4.480 -0.004 0.000 0.258 32 M C 2.360 178.669 176.300 0.015 0.000 1.071 32 M CA 2.958 58.261 55.300 0.005 0.000 1.100 32 M CB -0.602 31.999 32.600 0.003 0.000 1.292 32 M HN -0.777 7.454 8.290 0.010 0.066 0.415 33 I N -2.547 118.044 120.570 0.035 0.000 2.381 33 I HA -0.580 3.633 4.170 0.073 0.000 0.255 33 I C 1.596 177.737 176.117 0.040 0.000 1.140 33 I CA 4.054 65.387 61.300 0.055 0.000 1.404 33 I CB -0.701 37.339 38.000 0.067 0.000 1.075 33 I HN 0.141 8.374 8.210 0.038 0.000 0.433 34 E N -2.251 117.965 120.200 0.026 0.000 2.190 34 E HA -0.143 4.414 4.350 0.024 -0.192 0.191 34 E C 1.889 178.497 176.600 0.013 0.000 0.978 34 E CA 1.809 58.221 56.400 0.020 0.000 0.839 34 E CB 0.260 29.969 29.700 0.016 0.000 0.787 34 E HN -0.613 7.605 8.360 0.023 0.156 0.473 35 K N -0.678 119.727 120.400 0.007 0.000 2.148 35 K HA -0.173 4.147 4.320 0.000 0.000 0.204 35 K C 2.178 178.775 176.600 -0.004 0.000 1.050 35 K CA 2.032 58.319 56.287 -0.001 0.000 0.942 35 K CB -0.466 32.030 32.500 -0.007 0.000 0.724 35 K HN 0.093 8.116 8.250 0.008 0.232 0.446 36 L N -3.153 118.069 121.223 -0.002 0.000 2.478 36 L HA -0.059 4.270 4.340 -0.019 0.000 0.223 36 L C 0.395 177.272 176.870 0.011 0.000 1.140 36 L CA 0.517 55.353 54.840 -0.006 0.000 0.842 36 L CB -0.321 41.730 42.059 -0.013 0.000 0.953 36 L HN 0.312 8.432 8.230 0.004 0.113 0.452 37 G N -4.249 104.562 108.800 0.018 0.000 2.253 37 G HA2 -0.309 3.661 3.960 0.017 0.000 0.209 37 G HA3 -0.309 3.665 3.960 0.022 0.000 0.209 37 G C 0.213 175.133 174.900 0.033 0.000 0.997 37 G CA -0.007 45.106 45.100 0.022 0.000 0.640 37 G HN -0.797 7.308 8.290 0.017 0.196 0.496 38 G N 0.516 109.343 108.800 0.045 0.000 2.486 38 G HA2 0.254 4.414 3.960 0.055 0.000 0.272 38 G HA3 0.254 4.243 3.960 0.075 0.016 0.272 38 G C -1.793 173.132 174.900 0.042 0.000 1.426 38 G CA -0.669 44.465 45.100 0.056 0.000 1.058 38 G HN -0.137 8.119 8.290 0.047 0.063 0.531 39 K N -2.526 117.899 120.400 0.042 0.000 2.575 39 K HA 0.263 4.601 4.320 0.029 0.000 0.255 39 K C -1.626 174.992 176.600 0.031 0.000 0.953 39 K CA -0.121 56.185 56.287 0.032 0.000 0.840 39 K CB 4.404 36.919 32.500 0.025 0.000 1.303 39 K HN 0.049 8.329 8.250 0.050 0.000 0.438 40 L N 5.788 127.027 121.223 0.028 0.000 2.416 40 L HA 0.687 5.292 4.340 0.027 -0.249 0.272 40 L C -0.113 176.768 176.870 0.018 0.000 1.161 40 L CA 0.384 55.239 54.840 0.024 0.000 0.845 40 L CB 1.325 43.398 42.059 0.024 0.000 1.119 40 L HN 0.579 8.824 8.230 0.026 0.000 0.464 41 T N 5.449 120.012 114.554 0.015 0.000 2.907 41 T HA 0.357 4.714 4.350 0.011 0.000 0.290 41 T C 0.061 174.767 174.700 0.010 0.000 1.066 41 T CA -2.186 59.921 62.100 0.012 0.000 1.012 41 T CB 2.407 71.281 68.868 0.010 0.000 1.184 41 T HN 0.404 8.653 8.240 0.015 0.000 0.522 42 G N 0.478 109.283 108.800 0.009 0.000 2.673 42 G HA2 0.233 4.198 3.960 0.009 0.000 0.208 42 G HA3 0.233 4.197 3.960 0.007 0.000 0.208 42 G C 0.149 175.053 174.900 0.008 0.000 1.128 42 G CA -0.006 45.099 45.100 0.008 0.000 0.805 42 G HN 0.172 8.467 8.290 0.008 0.000 0.526 43 T N 2.012 116.570 114.554 0.007 0.000 2.856 43 T HA 0.052 4.406 4.350 0.005 0.000 0.292 43 T C -0.401 174.303 174.700 0.007 0.000 0.980 43 T CA 0.082 62.185 62.100 0.006 0.000 1.091 43 T CB 1.082 69.952 68.868 0.004 0.000 0.936 43 T HN -0.818 7.426 8.240 0.006 0.000 0.503 44 A N 6.364 129.189 122.820 0.009 0.000 1.903 44 A HA -0.139 4.189 4.320 0.013 0.000 0.213 44 A C 0.798 178.389 177.584 0.011 0.000 1.185 44 A CA 3.013 55.059 52.037 0.014 0.000 0.628 44 A CB 0.327 19.342 19.000 0.024 0.000 0.830 44 A HN 0.555 8.709 8.150 0.007 0.000 0.446 45 N N -4.456 114.247 118.700 0.005 0.000 2.430 45 N HA -0.299 4.443 4.740 0.003 0.000 0.186 45 N C -0.434 175.077 175.510 0.003 0.000 1.032 45 N CA 1.970 55.021 53.050 0.002 0.000 0.893 45 N CB -0.446 38.039 38.487 -0.003 0.000 0.957 45 N HN 0.297 8.679 8.380 0.003 0.000 0.442 46 K N -2.543 117.859 120.400 0.004 0.000 3.135 46 K HA 0.230 4.552 4.320 0.004 0.000 0.210 46 K C -2.170 174.432 176.600 0.004 0.000 1.176 46 K CA -1.266 55.023 56.287 0.004 0.000 1.064 46 K CB -0.820 31.683 32.500 0.004 0.000 1.009 46 K HN -0.257 7.830 8.250 0.004 0.165 0.472 47 A N -1.506 121.314 122.820 0.001 0.000 2.556 47 A HA 0.238 4.627 4.320 -0.001 -0.069 0.294 47 A C -2.020 175.554 177.584 -0.017 0.000 1.091 47 A CA -0.944 51.090 52.037 -0.005 0.000 0.704 47 A CB 2.553 21.548 19.000 -0.007 0.000 1.300 47 A HN -0.320 7.771 8.150 0.002 0.059 0.406 48 S N -0.397 115.285 115.700 -0.030 0.000 2.514 48 S HA 0.145 4.589 4.470 -0.042 0.000 0.223 48 S C -0.208 174.311 174.600 -0.136 0.000 1.046 48 S CA 0.889 59.057 58.200 -0.053 0.000 0.914 48 S CB 2.106 65.293 63.200 -0.020 0.000 0.807 48 S HN 0.747 8.911 8.310 -0.023 0.133 0.497 49 L N -1.870 119.268 121.223 -0.141 0.000 2.277 49 L HA 0.322 4.451 4.340 -0.352 0.000 0.254 49 L C -2.052 174.713 176.870 -0.174 0.000 1.044 49 L CA -0.910 53.776 54.840 -0.256 0.000 0.842 49 L CB 4.606 46.470 42.059 -0.325 0.000 1.422 49 L HN -0.640 7.540 8.230 -0.083 0.000 0.422 50 C N 0.786 119.951 119.300 -0.226 0.000 2.607 50 C HA 0.427 5.030 4.460 -0.085 -0.194 0.350 50 C C -2.190 172.704 174.990 -0.160 0.000 1.101 50 C CA -1.375 57.560 59.018 -0.139 0.000 1.282 50 C CB 1.470 29.157 27.740 -0.089 0.000 1.825 50 C HN 0.242 8.267 8.230 -0.341 0.000 0.460 51 I N 10.660 131.177 120.570 -0.089 0.000 2.347 51 I HA 0.611 4.952 4.170 -0.098 -0.230 0.283 51 I C -1.439 174.661 176.117 -0.030 0.000 1.058 51 I CA -0.712 60.553 61.300 -0.059 0.000 1.202 51 I CB 0.134 38.134 38.000 0.000 0.000 1.386 51 I HN 1.283 9.332 8.210 -0.053 0.129 0.475 52 S N 5.552 121.227 115.700 -0.041 0.000 2.841 52 S HA 0.549 5.016 4.470 -0.004 0.000 0.318 52 S C -2.021 172.570 174.600 -0.014 0.000 1.127 52 S CA -2.587 55.603 58.200 -0.017 0.000 0.883 52 S CB 2.707 65.902 63.200 -0.008 0.000 1.271 52 S HN 0.122 8.389 8.310 -0.071 0.000 0.567 53 T N -2.012 112.541 114.554 -0.002 0.000 2.940 53 T HA 0.461 4.812 4.350 0.000 0.000 0.288 53 T C 0.232 174.933 174.700 0.003 0.000 1.033 53 T CA -2.201 59.901 62.100 0.003 0.000 1.033 53 T CB 2.068 70.942 68.868 0.010 0.000 1.079 53 T HN -0.427 7.817 8.240 0.006 0.000 0.496 54 K N 3.000 123.402 120.400 0.003 0.000 2.089 54 K HA -0.414 3.903 4.320 -0.005 0.000 0.210 54 K C 1.625 178.236 176.600 0.018 0.000 1.048 54 K CA 4.260 60.550 56.287 0.005 0.000 0.926 54 K CB -0.129 32.375 32.500 0.007 0.000 0.714 54 K HN 0.346 8.599 8.250 0.005 0.000 0.448 55 K N -2.766 117.645 120.400 0.019 0.000 2.020 55 K HA -0.364 3.970 4.320 0.023 0.000 0.212 55 K C 2.333 178.952 176.600 0.031 0.000 1.050 55 K CA 3.707 60.008 56.287 0.023 0.000 0.929 55 K CB -0.674 31.837 32.500 0.018 0.000 0.714 55 K HN -0.232 8.031 8.250 0.015 -0.004 0.443 56 E N -0.674 119.544 120.200 0.030 0.000 2.013 56 E HA -0.320 4.052 4.350 0.037 0.000 0.202 56 E C 2.330 178.970 176.600 0.068 0.000 1.018 56 E CA 2.756 59.180 56.400 0.041 0.000 0.834 56 E CB -0.351 29.370 29.700 0.035 0.000 0.770 56 E HN -0.841 7.459 8.360 0.023 0.074 0.459 57 V N -1.130 118.829 119.914 0.076 0.000 2.527 57 V HA -0.405 3.853 4.120 0.231 0.000 0.255 57 V C 1.678 177.855 176.094 0.138 0.000 1.081 57 V CA 3.683 66.067 62.300 0.141 0.000 1.092 57 V CB -0.386 31.475 31.823 0.063 0.000 0.673 57 V HN -0.110 8.107 8.190 0.044 0.000 0.470 58 E N -2.004 118.244 120.200 0.081 0.000 2.112 58 E HA -0.148 4.248 4.350 0.077 0.000 0.190 58 E C 1.232 177.864 176.600 0.054 0.000 0.979 58 E CA 1.759 58.198 56.400 0.064 0.000 0.814 58 E CB 0.151 29.876 29.700 0.042 0.000 0.762 58 E HN -0.312 7.926 8.360 0.060 0.158 0.460 59 K N -2.589 117.840 120.400 0.048 0.000 2.032 59 K HA -0.187 4.149 4.320 0.027 0.000 0.209 59 K C 0.814 177.434 176.600 0.033 0.000 1.048 59 K CA 1.564 57.872 56.287 0.035 0.000 0.927 59 K CB 0.590 33.108 32.500 0.031 0.000 0.712 59 K HN -0.202 7.869 8.250 0.050 0.209 0.441 60 M N -5.561 114.069 119.600 0.050 0.000 2.537 60 M HA -0.369 4.143 4.480 0.053 0.000 0.205 60 M C -1.236 175.067 176.300 0.004 0.000 0.450 60 M CA 0.574 55.892 55.300 0.030 0.000 0.553 60 M CB -2.151 30.456 32.600 0.010 0.000 2.046 60 M HN -0.227 8.106 8.290 0.072 0.000 0.797 61 N N -0.672 118.037 118.700 0.014 0.000 2.262 61 N HA -0.152 4.587 4.740 -0.001 0.000 0.260 61 N C 1.145 176.652 175.510 -0.006 0.000 1.305 61 N CA 0.473 53.525 53.050 0.004 0.000 0.913 61 N CB 1.535 40.028 38.487 0.010 0.000 1.116 61 N HN -0.169 8.228 8.380 0.028 0.000 0.512 62 K N -0.452 119.943 120.400 -0.008 0.000 2.063 62 K HA -0.343 3.963 4.320 -0.024 0.000 0.208 62 K C 1.714 178.309 176.600 -0.008 0.000 1.048 62 K CA 3.609 59.888 56.287 -0.014 0.000 0.928 62 K CB -0.590 31.903 32.500 -0.011 0.000 0.713 62 K HN 0.327 8.574 8.250 -0.005 0.000 0.442 63 K N -1.130 119.272 120.400 0.004 0.000 1.978 63 K HA -0.333 3.992 4.320 0.009 0.000 0.214 63 K C 2.410 179.026 176.600 0.026 0.000 1.049 63 K CA 3.189 59.484 56.287 0.014 0.000 0.939 63 K CB -0.737 31.773 32.500 0.018 0.000 0.721 63 K HN -0.108 8.144 8.250 0.006 0.001 0.441 64 M N -1.285 118.339 119.600 0.040 0.000 2.267 64 M HA -0.310 4.241 4.480 0.118 0.000 0.263 64 M C 1.877 178.193 176.300 0.027 0.000 1.063 64 M CA 1.891 57.240 55.300 0.083 0.000 1.090 64 M CB -0.936 31.729 32.600 0.108 0.000 1.392 64 M HN -0.178 8.133 8.290 0.035 0.000 0.422 65 E N 0.307 120.489 120.200 -0.030 0.000 2.051 65 E HA -0.407 3.843 4.350 -0.167 0.000 0.192 65 E C 2.459 179.002 176.600 -0.095 0.000 0.991 65 E CA 3.898 60.239 56.400 -0.097 0.000 0.799 65 E CB -0.425 29.229 29.700 -0.077 0.000 0.748 65 E HN 0.237 8.362 8.360 -0.016 0.225 0.449 66 E N -1.719 118.457 120.200 -0.040 0.000 2.130 66 E HA -0.279 4.046 4.350 -0.043 0.000 0.196 66 E C 2.674 179.268 176.600 -0.009 0.000 0.998 66 E CA 3.207 59.591 56.400 -0.027 0.000 0.806 66 E CB -0.309 29.387 29.700 -0.006 0.000 0.738 66 E HN -0.406 7.858 8.360 -0.022 0.082 0.459 67 V N -0.184 119.755 119.914 0.041 0.000 2.358 67 V HA -0.446 3.745 4.120 0.119 0.000 0.246 67 V C 1.581 177.752 176.094 0.128 0.000 1.047 67 V CA 4.647 67.037 62.300 0.151 0.000 1.035 67 V CB -0.283 31.699 31.823 0.266 0.000 0.658 67 V HN -0.619 7.500 8.190 0.049 0.100 0.452 68 K N -0.634 119.643 120.400 -0.205 0.000 2.148 68 K HA -0.325 3.022 4.320 -1.621 0.000 0.204 68 K C 2.414 178.742 176.600 -0.453 0.000 1.050 68 K CA 3.221 58.997 56.287 -0.851 0.000 0.942 68 K CB -0.241 31.609 32.500 -1.083 0.000 0.724 68 K HN -0.262 7.795 8.250 -0.167 0.093 0.446 69 E N -0.904 119.157 120.200 -0.232 0.000 2.072 69 E HA -0.214 4.034 4.350 -0.170 0.000 0.191 69 E C 1.670 178.220 176.600 -0.084 0.000 0.985 69 E CA 2.471 58.784 56.400 -0.144 0.000 0.801 69 E CB 0.101 29.743 29.700 -0.096 0.000 0.750 69 E HN 0.198 8.235 8.360 -0.182 0.214 0.452 70 A N -4.237 118.560 122.820 -0.038 0.000 2.278 70 A HA -0.053 4.262 4.320 -0.007 0.000 0.212 70 A C -1.146 176.466 177.584 0.046 0.000 1.213 70 A CA -1.009 51.030 52.037 0.004 0.000 0.840 70 A CB 0.153 19.162 19.000 0.016 0.000 0.866 70 A HN -0.328 7.803 8.150 -0.031 0.000 0.489 71 N N -2.476 116.252 118.700 0.047 0.000 2.669 71 N HA -0.425 4.510 4.740 0.208 -0.070 0.266 71 N C -1.172 174.511 175.510 0.289 0.000 1.024 71 N CA 1.077 54.248 53.050 0.202 0.000 0.766 71 N CB -1.269 37.290 38.487 0.120 0.000 0.898 71 N HN -0.646 7.547 8.380 -0.059 0.152 0.548 72 I N -0.928 119.876 120.570 0.390 0.000 2.355 72 I HA 0.155 4.341 4.170 0.027 0.000 0.288 72 I C -0.956 175.127 176.117 -0.056 0.000 0.999 72 I CA -1.401 59.978 61.300 0.132 0.000 1.163 72 I CB 1.362 39.404 38.000 0.071 0.000 1.316 72 I HN 0.396 8.858 8.210 0.602 0.109 0.454 73 R N 7.534 127.868 120.500 -0.278 0.000 2.502 73 R HA -0.160 3.851 4.340 -0.764 -0.129 0.292 73 R C -1.019 174.978 176.300 -0.504 0.000 0.998 73 R CA 0.418 56.211 56.100 -0.511 0.000 1.056 73 R CB -0.258 29.782 30.300 -0.433 0.000 0.939 73 R HN 0.413 8.549 8.270 -0.223 0.000 0.411 74 V N 4.713 124.268 119.914 -0.598 0.000 2.407 74 V HA 0.623 4.762 4.120 -0.329 -0.216 0.278 74 V C -0.202 175.694 176.094 -0.331 0.000 1.037 74 V CA -0.505 61.547 62.300 -0.412 0.000 0.900 74 V CB 0.665 32.257 31.823 -0.385 0.000 0.983 74 V HN 0.561 8.236 8.190 -0.858 0.000 0.459 75 V N 2.537 122.287 119.914 -0.273 0.000 3.166 75 V HA 1.068 5.323 4.120 -0.120 -0.208 0.317 75 V C -1.258 174.789 176.094 -0.078 0.000 1.136 75 V CA -3.788 58.408 62.300 -0.173 0.000 1.035 75 V CB 3.864 35.530 31.823 -0.261 0.000 1.110 75 V HN 1.179 9.089 8.190 -0.289 0.106 0.450 76 S N -0.595 115.119 115.700 0.024 0.000 2.686 76 S HA 0.302 4.966 4.470 0.013 -0.186 0.270 76 S C 1.754 176.395 174.600 0.068 0.000 1.194 76 S CA -0.926 57.300 58.200 0.042 0.000 0.990 76 S CB 2.293 65.536 63.200 0.072 0.000 1.029 76 S HN -0.211 8.156 8.310 0.096 0.000 0.560 77 E N 0.410 120.638 120.200 0.047 0.000 2.158 77 E HA -0.160 4.247 4.350 0.095 0.000 0.191 77 E C 1.304 177.916 176.600 0.020 0.000 0.982 77 E CA 3.242 59.675 56.400 0.054 0.000 0.823 77 E CB -0.218 29.499 29.700 0.028 0.000 0.766 77 E HN 0.568 8.947 8.360 0.032 0.000 0.468 78 D N -0.563 119.810 120.400 -0.044 0.000 2.228 78 D HA -0.309 4.266 4.640 -0.108 0.000 0.203 78 D C 1.789 177.908 176.300 -0.302 0.000 0.988 78 D CA 3.005 56.905 54.000 -0.167 0.000 0.864 78 D CB -0.667 40.010 40.800 -0.205 0.000 0.928 78 D HN -0.453 7.906 8.370 -0.019 0.000 0.469 79 F N 1.089 120.815 119.950 -0.373 0.000 2.126 79 F HA -0.338 3.909 4.527 -0.468 0.000 0.299 79 F C 0.959 176.683 175.800 -0.126 0.000 1.096 79 F CA 3.015 60.853 58.000 -0.271 0.000 1.255 79 F CB -0.078 38.896 39.000 -0.045 0.000 0.997 79 F HN -0.837 7.342 8.300 0.036 0.143 0.479 80 L N -2.007 119.115 121.223 -0.168 0.000 2.083 80 L HA -0.468 3.589 4.340 -0.472 0.000 0.209 80 L C 2.065 178.794 176.870 -0.235 0.000 1.083 80 L CA 3.243 57.938 54.840 -0.242 0.000 0.752 80 L CB -0.666 41.385 42.059 -0.013 0.000 0.899 80 L HN 0.093 8.289 8.230 0.106 0.097 0.433 81 Q N -1.559 118.137 119.800 -0.173 0.000 2.291 81 Q HA -0.280 3.994 4.340 -0.112 0.000 0.205 81 Q C 2.088 177.990 176.000 -0.162 0.000 0.970 81 Q CA 2.557 58.278 55.803 -0.137 0.000 0.876 81 Q CB -0.678 28.002 28.738 -0.097 0.000 0.935 81 Q HN -0.456 7.633 8.270 -0.144 0.094 0.455 82 D N -0.610 119.647 120.400 -0.238 0.000 2.320 82 D HA -0.076 4.609 4.640 -0.122 -0.119 0.228 82 D C 1.605 177.759 176.300 -0.243 0.000 0.978 82 D CA 2.712 56.595 54.000 -0.196 0.000 0.905 82 D CB 0.715 41.417 40.800 -0.164 0.000 1.051 82 D HN -0.373 7.639 8.370 -0.313 0.170 0.471 83 V N -1.182 118.466 119.914 -0.443 0.000 2.428 83 V HA -0.312 3.593 4.120 -0.359 0.000 0.255 83 V C 1.196 177.136 176.094 -0.256 0.000 1.080 83 V CA 2.976 65.003 62.300 -0.455 0.000 1.083 83 V CB -0.057 31.262 31.823 -0.839 0.000 0.665 83 V HN 0.514 8.189 8.190 -0.646 0.128 0.461 84 S N -2.027 113.542 115.700 -0.219 0.000 2.421 84 S HA -0.033 4.365 4.470 -0.121 0.000 0.224 84 S C -0.285 174.254 174.600 -0.101 0.000 1.035 84 S CA 2.099 60.218 58.200 -0.135 0.000 0.953 84 S CB 0.540 63.673 63.200 -0.113 0.000 0.810 84 S HN -0.697 7.440 8.310 -0.249 0.023 0.497 85 A N 0.645 123.402 122.820 -0.105 0.000 3.218 85 A HA 0.236 4.519 4.320 -0.061 0.000 0.321 85 A C -1.935 175.609 177.584 -0.066 0.000 1.012 85 A CA -0.395 51.599 52.037 -0.072 0.000 0.948 85 A CB 0.471 19.436 19.000 -0.059 0.000 1.050 85 A HN -0.760 7.201 8.150 -0.131 0.110 0.492 86 S N -0.180 115.477 115.700 -0.072 0.000 2.582 86 S HA 0.121 4.569 4.470 -0.038 0.000 0.287 86 S C -0.703 173.861 174.600 -0.060 0.000 1.146 86 S CA 0.421 58.587 58.200 -0.056 0.000 0.941 86 S CB 1.401 64.570 63.200 -0.052 0.000 1.115 86 S HN -0.605 7.656 8.310 -0.081 0.000 0.458 87 T N 2.431 116.959 114.554 -0.043 0.000 3.327 87 T HA 0.137 4.457 4.350 -0.049 0.000 0.241 87 T C -0.884 173.791 174.700 -0.043 0.000 0.907 87 T CA -0.064 62.010 62.100 -0.043 0.000 0.931 87 T CB -0.182 68.667 68.868 -0.032 0.000 1.112 87 T HN 0.314 8.534 8.240 -0.034 0.000 0.589 88 K N 0.750 121.119 120.400 -0.052 0.000 2.123 88 K HA 0.146 4.438 4.320 -0.046 0.000 0.248 88 K C -0.981 175.570 176.600 -0.083 0.000 0.969 88 K CA -1.044 55.210 56.287 -0.054 0.000 0.882 88 K CB 1.678 34.155 32.500 -0.039 0.000 1.080 88 K HN -0.929 7.193 8.250 -0.059 0.092 0.441 89 S N 1.850 117.498 115.700 -0.087 0.000 2.564 89 S HA 0.022 4.431 4.470 -0.101 0.000 0.278 89 S C 1.325 175.789 174.600 -0.226 0.000 1.333 89 S CA -0.235 57.895 58.200 -0.116 0.000 1.048 89 S CB 0.419 63.571 63.200 -0.081 0.000 0.900 89 S HN 0.102 8.371 8.310 -0.069 0.000 0.505 90 L N 5.786 126.822 121.223 -0.312 0.000 1.976 90 L HA -0.459 3.437 4.340 -0.739 0.000 0.223 90 L C 2.079 178.261 176.870 -1.146 0.000 1.081 90 L CA 4.526 58.894 54.840 -0.787 0.000 0.784 90 L CB -0.974 40.767 42.059 -0.529 0.000 0.896 90 L HN 0.599 8.709 8.230 -0.200 0.000 0.438 91 Q N -2.736 116.790 119.800 -0.456 0.000 2.118 91 Q HA -0.533 3.970 4.340 0.272 0.000 0.211 91 Q C 2.226 178.179 176.000 -0.078 0.000 0.998 91 Q CA 3.945 59.706 55.803 -0.069 0.000 0.872 91 Q CB -0.740 28.017 28.738 0.031 0.000 0.925 91 Q HN 0.701 8.828 8.270 -0.237 0.000 0.414 92 E N -0.800 119.325 120.200 -0.125 0.000 2.028 92 E HA -0.295 4.039 4.350 -0.027 0.000 0.191 92 E C 2.546 179.114 176.600 -0.054 0.000 0.988 92 E CA 2.912 59.272 56.400 -0.067 0.000 0.799 92 E CB -0.356 29.307 29.700 -0.062 0.000 0.755 92 E HN -0.708 7.490 8.360 -0.147 0.074 0.447 93 L N -0.190 120.970 121.223 -0.105 0.000 2.021 93 L HA -0.500 3.925 4.340 0.141 0.000 0.215 93 L C 2.718 179.744 176.870 0.261 0.000 1.074 93 L CA 3.372 58.260 54.840 0.080 0.000 0.760 93 L CB -0.256 41.834 42.059 0.051 0.000 0.889 93 L HN 0.628 8.619 8.230 -0.196 0.121 0.433 94 F N -3.093 116.961 119.950 0.173 0.000 2.065 94 F HA -0.319 4.188 4.527 -0.033 0.000 0.298 94 F C 3.149 178.942 175.800 -0.011 0.000 1.112 94 F CA 1.803 59.815 58.000 0.019 0.000 1.212 94 F CB -1.389 37.579 39.000 -0.053 0.000 0.975 94 F HN 0.498 8.433 8.300 -0.430 0.108 0.476 95 L N -1.641 119.683 121.223 0.169 0.000 2.201 95 L HA -0.355 4.005 4.340 0.034 0.000 0.212 95 L C 2.470 179.325 176.870 -0.025 0.000 1.105 95 L CA 2.818 57.687 54.840 0.048 0.000 0.775 95 L CB -0.465 41.612 42.059 0.030 0.000 0.913 95 L HN -0.191 8.082 8.230 0.170 0.059 0.440 96 A N -2.494 120.290 122.820 -0.061 0.000 2.206 96 A HA -0.124 4.052 4.320 -0.240 0.000 0.211 96 A C -0.174 177.041 177.584 -0.615 0.000 1.158 96 A CA 1.888 53.748 52.037 -0.295 0.000 0.761 96 A CB -0.040 18.790 19.000 -0.284 0.000 0.801 96 A HN 0.694 8.606 8.150 0.011 0.245 0.473 97 H N -5.695 113.426 119.070 0.084 0.000 3.064 97 H HA 0.240 4.826 4.556 0.049 0.000 0.232 97 H C -2.367 172.970 175.328 0.014 0.000 1.308 97 H CA -1.147 54.946 56.048 0.075 0.000 1.010 97 H CB 1.153 31.009 29.762 0.157 0.000 2.408 97 H HN -0.182 7.943 8.280 0.093 0.211 0.599 98 I N 0.676 121.268 120.570 0.036 0.000 2.352 98 I HA -0.212 3.988 4.170 -0.089 -0.083 0.290 98 I C -1.445 174.621 176.117 -0.085 0.000 1.036 98 I CA 0.216 61.482 61.300 -0.056 0.000 1.336 98 I CB 0.200 38.157 38.000 -0.071 0.000 1.407 98 I HN -0.826 7.386 8.210 0.003 0.000 0.497 99 L N 7.942 129.080 121.223 -0.140 0.000 2.408 99 L HA 0.135 4.430 4.340 -0.075 0.000 0.215 99 L C -0.080 176.666 176.870 -0.206 0.000 1.081 99 L CA 0.603 55.365 54.840 -0.130 0.000 0.840 99 L CB 0.496 42.493 42.059 -0.104 0.000 1.002 99 L HN 1.193 9.181 8.230 -0.187 0.130 0.468 100 S N -1.733 113.738 115.700 -0.383 0.000 2.722 100 S HA 0.150 4.385 4.470 -0.393 0.000 0.292 100 S C -0.448 173.925 174.600 -0.377 0.000 1.135 100 S CA -0.740 57.102 58.200 -0.596 0.000 1.003 100 S CB 2.022 64.291 63.200 -1.552 0.000 1.067 100 S HN -0.550 7.511 8.310 -0.415 0.000 0.546 101 S N 0.350 115.928 115.700 -0.202 0.000 2.511 101 S HA 0.146 4.578 4.470 -0.064 0.000 0.214 101 S C -0.535 174.098 174.600 0.055 0.000 0.997 101 S CA 0.871 59.060 58.200 -0.018 0.000 0.908 101 S CB 0.140 63.395 63.200 0.093 0.000 0.803 101 S HN 0.359 8.618 8.310 -0.085 0.000 0.504 102 W N -0.617 120.668 121.300 -0.025 0.000 2.342 102 W HA 0.101 4.748 4.660 -0.022 0.000 0.530 102 W C -0.978 175.515 176.519 -0.044 0.000 1.880 102 W CA -1.108 56.219 57.345 -0.030 0.000 2.052 102 W CB 1.035 30.477 29.460 -0.030 0.000 2.206 102 W HN -1.053 6.991 8.180 -0.174 0.032 0.741 103 G N -1.912 107.009 108.800 0.202 0.000 2.742 103 G HA2 -0.351 3.817 3.960 0.157 0.000 0.257 103 G HA3 -0.351 3.544 3.960 -0.230 -0.074 0.257 103 G C -2.168 172.734 174.900 0.002 0.000 1.143 103 G CA -0.402 44.705 45.100 0.013 0.000 1.064 103 G HN 0.175 8.792 8.290 0.545 0.000 0.529 104 A N -0.957 121.904 122.820 0.067 0.000 2.507 104 A HA 0.430 4.765 4.320 0.025 0.000 0.284 104 A C -1.698 175.912 177.584 0.044 0.000 1.281 104 A CA -0.915 51.148 52.037 0.044 0.000 0.744 104 A CB 1.954 20.984 19.000 0.051 0.000 1.332 104 A HN -0.619 7.604 8.150 0.122 0.000 0.454 105 E N -1.177 119.046 120.200 0.038 0.000 2.606 105 E HA -0.001 4.366 4.350 0.030 0.000 0.248 105 E C -1.523 175.096 176.600 0.031 0.000 1.005 105 E CA 2.118 58.538 56.400 0.032 0.000 0.946 105 E CB 0.136 29.854 29.700 0.029 0.000 0.928 105 E HN 0.033 8.416 8.360 0.037 0.000 0.494 106 V N 4.556 124.487 119.914 0.027 0.000 3.204 106 V HA 0.013 4.144 4.120 0.019 0.000 0.298 106 V C -1.546 174.557 176.094 0.015 0.000 1.328 106 V CA -0.749 61.564 62.300 0.022 0.000 1.035 106 V CB 2.730 34.570 31.823 0.028 0.000 1.095 106 V HN -0.074 8.131 8.190 0.025 0.000 0.442 107 K N 3.096 123.501 120.400 0.009 0.000 2.321 107 K HA -0.118 4.206 4.320 0.007 0.000 0.266 107 K C -0.721 175.883 176.600 0.006 0.000 1.215 107 K CA 1.069 57.360 56.287 0.005 0.000 1.225 107 K CB -0.289 32.211 32.500 0.000 0.000 0.827 107 K HN 0.058 8.312 8.250 0.006 0.000 0.478 108 S N 3.164 118.869 115.700 0.008 0.000 2.726 108 S HA 0.262 4.736 4.470 0.007 0.000 0.308 108 S C 0.500 175.104 174.600 0.007 0.000 1.115 108 S CA -0.784 57.421 58.200 0.008 0.000 0.965 108 S CB 1.608 64.815 63.200 0.011 0.000 1.145 108 S HN -0.286 8.030 8.310 0.009 0.000 0.532 109 G N 1.499 110.304 108.800 0.007 0.000 2.714 109 G HA2 0.358 4.321 3.960 0.005 0.000 0.197 109 G HA3 0.358 4.322 3.960 0.006 0.000 0.197 109 G C -1.832 173.073 174.900 0.009 0.000 1.449 109 G CA -0.530 44.574 45.100 0.006 0.000 1.065 109 G HN 0.145 8.439 8.290 0.007 0.000 0.575 110 P HA 0.086 4.513 4.420 0.011 0.000 0.286 110 P C -1.297 176.011 177.300 0.013 0.000 1.293 110 P CA -0.559 62.547 63.100 0.011 0.000 0.770 110 P CB 0.403 32.109 31.700 0.010 0.000 1.206 111 S N -2.411 113.298 115.700 0.015 0.000 3.152 111 S HA -0.102 4.380 4.470 0.019 0.000 0.857 111 S C -1.222 173.391 174.600 0.022 0.000 1.044 111 S CA 0.648 58.859 58.200 0.019 0.000 1.231 111 S CB 0.154 63.365 63.200 0.020 0.000 0.871 111 S HN -0.033 8.286 8.310 0.014 0.000 0.252 112 S N 2.267 117.983 115.700 0.026 0.000 2.596 112 S HA 0.230 4.720 4.470 0.033 0.000 0.270 112 S C -1.864 172.759 174.600 0.038 0.000 1.155 112 S CA -0.326 57.893 58.200 0.031 0.000 0.827 112 S CB 1.948 65.163 63.200 0.026 0.000 1.130 112 S HN 0.015 8.340 8.310 0.026 0.000 0.467 113 G N 0.000 108.828 108.800 0.046 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 113 G CA 0.000 45.132 45.100 0.053 0.000 0.502 113 G HN 0.000 8.319 8.290 0.048 0.000 0.925