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 2cqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAPE WTEEDLSQLT RSMVKFPGGT PGRWEKIAHE LGRSVTDVTT DATA SEQUENCE KAKQLKDSVT CSPGMVSGPS SG 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 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.898 174.900 -0.003 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 2 S N 2.208 117.907 115.700 -0.003 0.000 2.359 2 S HA -0.183 4.285 4.470 -0.003 0.000 0.223 2 S C 0.432 175.030 174.600 -0.003 0.000 1.039 2 S CA 1.125 59.324 58.200 -0.003 0.000 1.042 2 S CB 0.179 63.377 63.200 -0.002 0.000 0.915 2 S HN 0.114 8.422 8.310 -0.002 0.000 0.439 3 S N 2.100 117.798 115.700 -0.003 0.000 2.558 3 S HA -0.110 4.357 4.470 -0.004 0.000 0.291 3 S C -0.280 174.318 174.600 -0.005 0.000 1.306 3 S CA 0.342 58.540 58.200 -0.004 0.000 1.056 3 S CB 0.702 63.900 63.200 -0.004 0.000 0.836 3 S HN -0.451 7.858 8.310 -0.003 0.000 0.504 4 G N 0.563 109.360 108.800 -0.005 0.000 2.619 4 G HA2 0.200 4.156 3.960 -0.006 0.000 0.296 4 G HA3 0.200 4.156 3.960 -0.006 0.000 0.296 4 G C -1.642 173.254 174.900 -0.007 0.000 1.334 4 G CA -0.763 44.334 45.100 -0.006 0.000 0.934 4 G HN -0.046 8.241 8.290 -0.005 0.000 0.476 5 S N -0.044 115.651 115.700 -0.009 0.000 2.704 5 S HA 0.231 4.695 4.470 -0.009 0.000 0.296 5 S C 0.104 174.697 174.600 -0.012 0.000 1.138 5 S CA -0.464 57.730 58.200 -0.010 0.000 0.875 5 S CB 1.859 65.052 63.200 -0.011 0.000 1.151 5 S HN -0.135 8.170 8.310 -0.009 0.000 0.500 6 S N 0.522 116.213 115.700 -0.014 0.000 2.586 6 S HA -0.036 4.426 4.470 -0.013 0.000 0.256 6 S C 0.537 175.126 174.600 -0.019 0.000 1.392 6 S CA 0.180 58.371 58.200 -0.016 0.000 0.983 6 S CB 0.532 63.721 63.200 -0.018 0.000 0.897 6 S HN -0.009 8.293 8.310 -0.013 0.000 0.566 7 G N 0.393 109.181 108.800 -0.020 0.000 3.372 7 G HA2 0.072 4.019 3.960 -0.022 0.000 0.178 7 G HA3 0.072 4.020 3.960 -0.020 0.000 0.178 7 G C -1.520 173.358 174.900 -0.037 0.000 1.817 7 G CA -0.559 44.527 45.100 -0.024 0.000 0.996 7 G HN -0.085 8.194 8.290 -0.018 0.000 0.559 8 A N 0.732 123.526 122.820 -0.044 0.000 2.312 8 A HA 0.317 4.590 4.320 -0.079 0.000 0.326 8 A C -1.900 175.633 177.584 -0.086 0.000 1.172 8 A CA -1.408 50.584 52.037 -0.074 0.000 0.821 8 A CB -0.117 18.832 19.000 -0.085 0.000 1.166 8 A HN 0.015 8.145 8.150 -0.034 0.000 0.493 9 P HA 0.174 4.548 4.420 -0.076 0.000 0.273 9 P C -0.387 176.819 177.300 -0.156 0.000 1.250 9 P CA -0.793 62.237 63.100 -0.118 0.000 0.793 9 P CB 0.866 32.489 31.700 -0.129 0.000 1.011 10 E N -1.013 119.131 120.200 -0.092 0.000 2.605 10 E HA -0.103 4.248 4.350 0.002 0.000 0.255 10 E C -0.823 175.711 176.600 -0.111 0.000 1.369 10 E CA -0.366 56.013 56.400 -0.035 0.000 1.017 10 E CB 0.798 30.524 29.700 0.043 0.000 1.086 10 E HN 0.026 8.349 8.360 -0.062 0.000 0.605 11 W N -1.052 120.247 121.300 -0.001 0.000 2.390 11 W HA 0.121 4.783 4.660 0.004 0.000 0.312 11 W C -0.836 175.686 176.519 0.004 0.000 1.123 11 W CA -0.016 57.331 57.345 0.003 0.000 1.202 11 W CB 0.989 30.451 29.460 0.003 0.000 1.251 11 W HN 0.140 8.520 8.180 0.333 0.000 0.511 12 T N -2.581 112.101 114.554 0.215 0.000 2.908 12 T HA 0.275 4.702 4.350 0.127 0.000 0.290 12 T C 0.529 175.319 174.700 0.149 0.000 1.034 12 T CA -2.360 59.821 62.100 0.136 0.000 1.010 12 T CB 3.532 72.436 68.868 0.059 0.000 1.068 12 T HN -0.052 8.300 8.240 0.188 0.000 0.481 13 E N 2.431 122.694 120.200 0.105 0.000 2.233 13 E HA -0.582 3.823 4.350 0.091 0.000 0.210 13 E C 1.569 178.226 176.600 0.095 0.000 1.046 13 E CA 4.514 60.967 56.400 0.088 0.000 0.844 13 E CB -0.298 29.436 29.700 0.057 0.000 0.741 13 E HN 0.660 9.072 8.360 0.086 0.000 0.465 14 E N -1.821 118.428 120.200 0.083 0.000 2.051 14 E HA -0.266 4.122 4.350 0.062 0.000 0.192 14 E C 2.464 179.130 176.600 0.111 0.000 0.991 14 E CA 3.036 59.479 56.400 0.072 0.000 0.799 14 E CB -0.519 29.206 29.700 0.041 0.000 0.748 14 E HN 0.220 8.599 8.360 0.072 0.024 0.449 15 D N 0.013 120.502 120.400 0.149 0.000 2.224 15 D HA -0.135 4.606 4.640 0.168 0.000 0.205 15 D C 2.614 179.198 176.300 0.473 0.000 0.965 15 D CA 3.819 57.966 54.000 0.245 0.000 0.852 15 D CB 0.035 40.884 40.800 0.082 0.000 0.947 15 D HN 0.036 8.398 8.370 0.126 0.083 0.494 16 L N -1.499 119.945 121.223 0.369 0.000 2.240 16 L HA -0.224 4.230 4.340 0.191 0.000 0.211 16 L C 1.558 178.503 176.870 0.126 0.000 1.106 16 L CA 2.580 57.552 54.840 0.219 0.000 0.793 16 L CB 0.131 42.270 42.059 0.133 0.000 0.927 16 L HN 0.306 8.495 8.230 0.295 0.218 0.446 17 S N -1.536 114.237 115.700 0.122 0.000 2.439 17 S HA -0.140 4.367 4.470 0.062 0.000 0.224 17 S C 1.917 176.569 174.600 0.086 0.000 1.029 17 S CA 3.145 61.393 58.200 0.081 0.000 0.946 17 S CB 0.323 63.561 63.200 0.063 0.000 0.797 17 S HN 0.071 8.245 8.310 0.139 0.219 0.504 18 Q N 1.382 121.252 119.800 0.116 0.000 2.083 18 Q HA -0.216 4.171 4.340 0.079 0.000 0.198 18 Q C 2.028 178.108 176.000 0.134 0.000 0.969 18 Q CA 2.455 58.324 55.803 0.111 0.000 0.838 18 Q CB 0.181 28.988 28.738 0.114 0.000 0.900 18 Q HN -0.385 7.968 8.270 0.139 0.000 0.436 19 L N 0.034 121.370 121.223 0.188 0.000 1.997 19 L HA -0.282 4.205 4.340 0.246 0.000 0.216 19 L C 1.908 178.854 176.870 0.126 0.000 1.074 19 L CA 3.479 58.437 54.840 0.197 0.000 0.763 19 L CB -0.600 41.567 42.059 0.181 0.000 0.890 19 L HN -0.561 7.804 8.230 0.226 0.000 0.434 20 T N -1.968 112.635 114.554 0.082 0.000 2.737 20 T HA -0.384 3.992 4.350 0.044 0.000 0.269 20 T C 2.262 176.980 174.700 0.030 0.000 1.040 20 T CA 4.005 66.133 62.100 0.047 0.000 1.142 20 T CB -0.866 68.020 68.868 0.030 0.000 0.861 20 T HN -0.149 8.140 8.240 0.082 0.000 0.456 21 R N 0.217 120.738 120.500 0.036 0.000 2.066 21 R HA -0.213 4.118 4.340 -0.014 0.000 0.232 21 R C 2.444 178.731 176.300 -0.021 0.000 1.131 21 R CA 3.218 59.321 56.100 0.005 0.000 0.955 21 R CB -0.202 30.107 30.300 0.015 0.000 0.851 21 R HN -0.189 7.985 8.270 0.056 0.130 0.432 22 S N 0.420 116.145 115.700 0.042 0.000 2.355 22 S HA -0.240 4.196 4.470 -0.057 0.000 0.222 22 S C 1.974 176.585 174.600 0.018 0.000 1.031 22 S CA 3.398 61.636 58.200 0.064 0.000 0.993 22 S CB -0.533 62.827 63.200 0.268 0.000 0.859 22 S HN -0.167 8.120 8.310 0.087 0.075 0.453 23 M N 1.384 121.023 119.600 0.065 0.000 2.143 23 M HA -0.395 4.105 4.480 0.033 0.000 0.258 23 M C 1.672 177.937 176.300 -0.057 0.000 1.071 23 M CA 3.818 59.130 55.300 0.020 0.000 1.088 23 M CB -0.158 32.459 32.600 0.028 0.000 1.360 23 M HN 0.289 8.636 8.290 0.095 0.000 0.404 24 V N -2.931 116.929 119.914 -0.090 0.000 2.379 24 V HA -0.360 3.706 4.120 -0.090 0.000 0.245 24 V C 1.391 177.352 176.094 -0.221 0.000 1.044 24 V CA 3.613 65.840 62.300 -0.122 0.000 1.036 24 V CB -0.279 31.485 31.823 -0.098 0.000 0.664 24 V HN -0.734 7.296 8.190 -0.068 0.119 0.453 25 K N -0.690 119.467 120.400 -0.406 0.000 2.211 25 K HA -0.167 3.870 4.320 -0.472 0.000 0.203 25 K C -0.067 176.000 176.600 -0.889 0.000 1.050 25 K CA 2.425 58.263 56.287 -0.748 0.000 0.945 25 K CB 0.775 32.586 32.500 -1.148 0.000 0.732 25 K HN -0.567 7.376 8.250 -0.359 0.092 0.451 26 F N -3.563 116.352 119.950 -0.058 0.000 2.686 26 F HA 0.477 4.955 4.527 -0.082 0.000 0.365 26 F C -3.155 172.553 175.800 -0.154 0.000 1.196 26 F CA -3.666 54.275 58.000 -0.098 0.000 1.198 26 F CB -0.756 38.181 39.000 -0.105 0.000 1.454 26 F HN -0.352 7.601 8.300 -0.358 0.132 0.539 27 P HA 0.236 4.697 4.420 -0.081 -0.090 0.296 27 P C 0.599 177.838 177.300 -0.101 0.000 1.295 27 P CA -0.710 62.350 63.100 -0.066 0.000 0.754 27 P CB 0.961 32.631 31.700 -0.051 0.000 1.311 28 G N -3.478 105.266 108.800 -0.094 0.000 2.467 28 G HA2 -0.123 3.742 3.960 -0.159 0.000 0.257 28 G HA3 -0.123 3.794 3.960 -0.071 0.000 0.257 28 G C 0.221 175.081 174.900 -0.065 0.000 1.227 28 G CA -0.178 44.862 45.100 -0.099 0.000 0.835 28 G HN 0.026 8.273 8.290 -0.071 0.000 0.556 29 G N 1.942 110.704 108.800 -0.063 0.000 2.284 29 G HA2 -0.319 3.625 3.960 -0.027 0.000 0.247 29 G HA3 -0.319 3.626 3.960 -0.026 0.000 0.247 29 G C 0.276 175.155 174.900 -0.036 0.000 1.012 29 G CA 0.098 45.176 45.100 -0.036 0.000 0.618 29 G HN 0.266 8.508 8.290 -0.080 0.000 0.521 30 T N 4.952 119.479 114.554 -0.046 0.000 2.916 30 T HA 0.111 4.455 4.350 -0.009 0.000 0.303 30 T C -1.547 173.128 174.700 -0.042 0.000 1.025 30 T CA -0.801 61.284 62.100 -0.025 0.000 1.142 30 T CB 0.616 69.491 68.868 0.012 0.000 0.947 30 T HN -0.535 7.552 8.240 -0.063 0.116 0.544 31 P HA -0.079 4.325 4.420 -0.028 0.000 0.269 31 P C 0.092 177.358 177.300 -0.057 0.000 1.252 31 P CA 0.341 63.422 63.100 -0.031 0.000 0.780 31 P CB -0.637 31.052 31.700 -0.017 0.000 0.829 32 G N 5.087 113.848 108.800 -0.065 0.000 2.137 32 G HA2 -0.465 3.576 3.960 -0.045 0.000 0.237 32 G HA3 -0.465 3.431 3.960 -0.107 0.000 0.237 32 G C 0.346 175.142 174.900 -0.173 0.000 1.002 32 G CA -0.314 44.731 45.100 -0.092 0.000 0.702 32 G HN 0.404 8.668 8.290 -0.044 0.000 0.515 33 R N 0.633 121.019 120.500 -0.190 0.000 2.171 33 R HA -0.419 3.780 4.340 -0.236 0.000 0.232 33 R C 0.697 176.832 176.300 -0.276 0.000 1.116 33 R CA 4.415 60.336 56.100 -0.299 0.000 0.901 33 R CB 0.192 30.209 30.300 -0.473 0.000 0.850 33 R HN -0.747 7.407 8.270 -0.148 0.027 0.431 34 W N -3.300 117.982 121.300 -0.030 0.000 2.350 34 W HA -0.355 4.319 4.660 0.024 0.000 0.289 34 W C 2.215 178.704 176.519 -0.050 0.000 1.215 34 W CA 2.507 59.846 57.345 -0.010 0.000 1.236 34 W CB -0.611 28.857 29.460 0.014 0.000 1.130 34 W HN 0.261 8.232 8.180 -0.347 0.000 0.541 35 E N -1.889 118.374 120.200 0.104 0.000 2.150 35 E HA -0.437 3.956 4.350 0.071 0.000 0.193 35 E C 2.070 178.613 176.600 -0.096 0.000 0.985 35 E CA 3.220 59.628 56.400 0.014 0.000 0.814 35 E CB -0.717 28.968 29.700 -0.026 0.000 0.752 35 E HN 0.307 8.606 8.360 0.074 0.106 0.466 36 K N -0.835 119.371 120.400 -0.323 0.000 2.067 36 K HA -0.166 3.923 4.320 -0.385 0.000 0.203 36 K C 2.448 178.813 176.600 -0.392 0.000 1.048 36 K CA 3.006 58.898 56.287 -0.659 0.000 0.954 36 K CB 0.214 31.635 32.500 -1.799 0.000 0.737 36 K HN 0.103 7.918 8.250 -0.343 0.229 0.444 37 I N -0.413 120.038 120.570 -0.199 0.000 2.264 37 I HA -0.523 3.891 4.170 0.406 0.000 0.248 37 I C 1.533 177.783 176.117 0.221 0.000 1.111 37 I CA 3.849 65.283 61.300 0.223 0.000 1.382 37 I CB -0.308 37.900 38.000 0.347 0.000 1.060 37 I HN 0.207 8.251 8.210 -0.276 0.000 0.418 38 A N -0.354 122.578 122.820 0.186 0.000 1.873 38 A HA -0.357 4.068 4.320 0.175 0.000 0.215 38 A C 1.278 178.930 177.584 0.115 0.000 1.186 38 A CA 3.360 55.492 52.037 0.159 0.000 0.616 38 A CB -0.995 18.090 19.000 0.142 0.000 0.823 38 A HN -0.039 8.195 8.150 0.163 0.013 0.442 39 H N -1.133 117.950 119.070 0.022 0.000 2.456 39 H HA -0.280 4.281 4.556 0.009 0.000 0.296 39 H C 2.204 177.558 175.328 0.044 0.000 1.079 39 H CA 3.244 59.300 56.048 0.013 0.000 1.322 39 H CB -0.027 29.725 29.762 -0.016 0.000 1.388 39 H HN -0.595 7.791 8.280 0.176 0.000 0.538 40 E N -1.415 118.809 120.200 0.040 0.000 2.042 40 E HA -0.144 4.165 4.350 -0.067 0.000 0.189 40 E C 1.627 178.235 176.600 0.013 0.000 0.974 40 E CA 1.777 58.200 56.400 0.038 0.000 0.806 40 E CB 0.154 29.993 29.700 0.231 0.000 0.769 40 E HN -0.549 7.756 8.360 0.145 0.143 0.451 41 L N -4.057 117.209 121.223 0.071 0.000 2.201 41 L HA -0.160 4.214 4.340 0.057 0.000 0.212 41 L C 1.149 177.991 176.870 -0.047 0.000 1.105 41 L CA 1.334 56.204 54.840 0.050 0.000 0.775 41 L CB 0.660 42.800 42.059 0.135 0.000 0.913 41 L HN 0.115 8.420 8.230 0.126 0.000 0.440 42 G N -3.159 105.603 108.800 -0.063 0.000 2.130 42 G HA2 -0.355 3.542 3.960 -0.105 0.000 0.216 42 G HA3 -0.355 3.540 3.960 -0.108 0.000 0.216 42 G C -0.751 174.086 174.900 -0.106 0.000 0.999 42 G CA -0.134 44.908 45.100 -0.098 0.000 0.686 42 G HN 0.188 8.328 8.290 -0.034 0.130 0.515 43 R N -2.073 118.378 120.500 -0.081 0.000 3.029 43 R HA 0.294 4.559 4.340 -0.125 0.000 0.239 43 R C -1.824 174.469 176.300 -0.011 0.000 1.351 43 R CA -2.368 53.674 56.100 -0.097 0.000 1.052 43 R CB 2.867 33.052 30.300 -0.192 0.000 1.354 43 R HN -0.372 7.879 8.270 -0.032 0.000 0.499 44 S N -0.501 115.195 115.700 -0.005 0.000 2.554 44 S HA 0.147 4.635 4.470 0.030 0.000 0.278 44 S C 1.104 175.734 174.600 0.050 0.000 1.242 44 S CA -0.806 57.407 58.200 0.022 0.000 1.051 44 S CB 0.895 64.097 63.200 0.004 0.000 0.986 44 S HN 0.016 8.306 8.310 -0.034 0.000 0.502 45 V N 6.832 126.783 119.914 0.061 0.000 2.232 45 V HA -0.556 3.654 4.120 0.151 0.000 0.254 45 V C 2.096 178.169 176.094 -0.034 0.000 1.058 45 V CA 4.942 67.285 62.300 0.073 0.000 1.048 45 V CB -0.110 31.761 31.823 0.079 0.000 0.668 45 V HN 0.627 8.851 8.190 0.057 0.000 0.462 46 T N -2.561 111.958 114.554 -0.059 0.000 2.721 46 T HA -0.458 3.771 4.350 -0.202 0.000 0.268 46 T C 1.642 176.296 174.700 -0.076 0.000 1.038 46 T CA 4.218 66.252 62.100 -0.111 0.000 1.145 46 T CB -0.396 68.435 68.868 -0.062 0.000 0.858 46 T HN -0.114 8.111 8.240 -0.025 0.000 0.459 47 D N -0.472 119.935 120.400 0.012 0.000 2.149 47 D HA -0.220 4.491 4.640 0.118 0.000 0.198 47 D C 1.738 178.198 176.300 0.267 0.000 0.990 47 D CA 3.204 57.275 54.000 0.119 0.000 0.839 47 D CB -0.071 40.776 40.800 0.079 0.000 0.948 47 D HN -0.403 7.865 8.370 0.010 0.108 0.460 48 V N -1.578 118.448 119.914 0.186 0.000 2.249 48 V HA -0.181 4.295 4.120 0.594 0.000 0.239 48 V C 1.939 177.895 176.094 -0.230 0.000 1.038 48 V CA 2.479 64.919 62.300 0.233 0.000 1.005 48 V CB -0.651 31.367 31.823 0.325 0.000 0.646 48 V HN -0.169 7.957 8.190 0.098 0.123 0.455 49 T N 0.567 114.652 114.554 -0.781 0.000 2.685 49 T HA -0.456 2.502 4.350 -2.319 0.000 0.268 49 T C 2.045 176.356 174.700 -0.648 0.000 1.034 49 T CA 5.203 66.400 62.100 -1.504 0.000 1.149 49 T CB -0.355 67.362 68.868 -1.918 0.000 0.860 49 T HN -0.118 7.742 8.240 -0.633 0.000 0.449 50 T N 1.870 116.196 114.554 -0.379 0.000 2.849 50 T HA -0.292 3.933 4.350 -0.209 0.000 0.270 50 T C 1.371 175.957 174.700 -0.190 0.000 1.066 50 T CA 4.253 66.226 62.100 -0.210 0.000 1.130 50 T CB -0.453 68.352 68.868 -0.105 0.000 0.864 50 T HN 0.078 7.996 8.240 -0.348 0.113 0.481 51 K N 0.912 121.172 120.400 -0.233 0.000 2.099 51 K HA -0.064 4.062 4.320 -0.323 0.000 0.203 51 K C 1.551 177.949 176.600 -0.337 0.000 1.047 51 K CA 1.644 57.703 56.287 -0.381 0.000 0.963 51 K CB -0.247 31.760 32.500 -0.822 0.000 0.759 51 K HN -0.165 7.788 8.250 -0.211 0.170 0.451 52 A N 0.104 122.764 122.820 -0.266 0.000 1.908 52 A HA -0.335 3.913 4.320 -0.119 0.000 0.218 52 A C 1.731 179.280 177.584 -0.058 0.000 1.181 52 A CA 3.423 55.403 52.037 -0.096 0.000 0.627 52 A CB -0.504 18.589 19.000 0.155 0.000 0.818 52 A HN 0.308 8.284 8.150 -0.289 0.000 0.445 53 K N -2.799 117.544 120.400 -0.096 0.000 2.127 53 K HA -0.454 3.873 4.320 0.011 0.000 0.208 53 K C 2.343 178.910 176.600 -0.054 0.000 1.047 53 K CA 3.097 59.352 56.287 -0.053 0.000 0.927 53 K CB -1.086 31.359 32.500 -0.092 0.000 0.716 53 K HN 0.302 8.331 8.250 -0.191 0.107 0.450 54 Q N -1.543 118.202 119.800 -0.092 0.000 2.167 54 Q HA -0.231 4.072 4.340 -0.062 0.000 0.202 54 Q C 2.295 178.254 176.000 -0.068 0.000 0.970 54 Q CA 2.725 58.479 55.803 -0.082 0.000 0.855 54 Q CB 0.053 28.725 28.738 -0.110 0.000 0.911 54 Q HN -0.610 7.472 8.270 -0.129 0.110 0.438 55 L N -2.332 118.845 121.223 -0.077 0.000 2.109 55 L HA -0.255 4.050 4.340 -0.058 0.000 0.207 55 L C 1.226 178.083 176.870 -0.023 0.000 1.086 55 L CA 2.316 57.123 54.840 -0.056 0.000 0.760 55 L CB -0.235 41.785 42.059 -0.064 0.000 0.910 55 L HN -0.153 7.886 8.230 -0.098 0.133 0.437 56 K N -4.311 116.086 120.400 -0.006 0.000 2.217 56 K HA -0.222 4.106 4.320 0.012 0.000 0.202 56 K C 1.230 177.832 176.600 0.003 0.000 1.051 56 K CA 2.441 58.735 56.287 0.012 0.000 0.952 56 K CB -0.041 32.483 32.500 0.040 0.000 0.736 56 K HN -0.258 7.906 8.250 -0.008 0.081 0.453 57 D N -2.503 117.893 120.400 -0.007 0.000 2.091 57 D HA -0.008 4.630 4.640 -0.003 0.000 0.199 57 D C 1.132 177.426 176.300 -0.011 0.000 0.980 57 D CA 2.168 56.163 54.000 -0.009 0.000 0.831 57 D CB 0.683 41.473 40.800 -0.016 0.000 0.987 57 D HN -0.467 7.773 8.370 -0.015 0.121 0.460 58 S N 1.247 116.937 115.700 -0.017 0.000 2.955 58 S HA 0.195 4.658 4.470 -0.013 0.000 0.294 58 S C -0.793 173.799 174.600 -0.014 0.000 1.198 58 S CA 0.095 58.286 58.200 -0.016 0.000 1.008 58 S CB -0.822 62.365 63.200 -0.022 0.000 1.279 58 S HN -0.402 7.893 8.310 -0.024 0.000 0.508 59 V N 1.891 121.800 119.914 -0.009 0.000 3.158 59 V HA 0.376 4.491 4.120 -0.008 0.000 0.311 59 V C -0.527 175.564 176.094 -0.005 0.000 1.181 59 V CA -2.488 59.808 62.300 -0.006 0.000 1.054 59 V CB 1.609 33.430 31.823 -0.003 0.000 1.085 59 V HN -0.607 7.579 8.190 -0.007 0.000 0.446 60 T N 1.165 115.717 114.554 -0.004 0.000 2.893 60 T HA 0.446 4.794 4.350 -0.003 0.000 0.324 60 T C -1.008 173.691 174.700 -0.002 0.000 1.082 60 T CA -0.296 61.803 62.100 -0.003 0.000 0.983 60 T CB -0.805 68.061 68.868 -0.003 0.000 1.005 60 T HN 0.121 8.359 8.240 -0.004 0.000 0.475 61 C N 3.713 123.012 119.300 -0.001 0.000 3.288 61 C HA 0.227 4.687 4.460 -0.001 0.000 0.318 61 C C -0.531 174.459 174.990 -0.000 0.000 1.356 61 C CA -1.668 57.349 59.018 -0.001 0.000 1.359 61 C CB 2.635 30.375 27.740 0.000 0.000 1.688 61 C HN 0.300 8.529 8.230 -0.001 0.000 0.467 62 S N 2.627 118.327 115.700 -0.000 0.000 2.571 62 S HA -0.116 4.354 4.470 -0.000 0.000 0.298 62 S C 0.180 174.780 174.600 0.000 0.000 1.280 62 S CA 0.113 58.313 58.200 -0.000 0.000 1.052 62 S CB 0.196 63.396 63.200 -0.000 0.000 0.799 62 S HN 0.090 8.399 8.310 -0.000 0.000 0.501 63 P HA -0.001 4.420 4.420 0.000 0.000 0.226 63 P C -0.840 176.460 177.300 0.001 0.000 1.153 63 P CA 0.368 63.468 63.100 0.000 0.000 0.777 63 P CB 0.562 32.262 31.700 -0.000 0.000 0.794 64 G N -0.806 107.995 108.800 0.001 0.000 3.747 64 G HA2 -0.008 3.953 3.960 0.001 0.000 0.289 64 G HA3 -0.008 3.953 3.960 0.001 0.000 0.289 64 G C -2.099 172.801 174.900 0.001 0.000 3.650 64 G CA -0.176 44.925 45.100 0.001 0.000 0.560 64 G HN -0.264 7.972 8.290 0.000 0.054 0.267 65 M N 5.032 124.632 119.600 0.001 0.000 3.047 65 M HA -0.156 4.325 4.480 0.000 0.000 0.296 65 M C -0.834 175.467 176.300 0.001 0.000 1.669 65 M CA 0.978 56.278 55.300 0.001 0.000 1.574 65 M CB -0.529 32.072 32.600 0.001 0.000 1.656 65 M HN 0.167 8.458 8.290 0.001 0.000 0.481 66 V N 4.478 124.392 119.914 0.001 0.000 2.881 66 V HA 0.263 4.384 4.120 0.001 0.000 0.316 66 V C -0.460 175.634 176.094 0.000 0.000 1.070 66 V CA -0.655 61.645 62.300 0.001 0.000 0.976 66 V CB 2.286 34.110 31.823 0.001 0.000 1.038 66 V HN -0.013 8.170 8.190 0.000 0.007 0.446 67 S N 4.725 120.425 115.700 0.000 0.000 2.387 67 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 67 S C -0.272 174.328 174.600 0.000 0.000 1.041 67 S CA 0.584 58.784 58.200 0.000 0.000 0.959 67 S CB 0.575 63.775 63.200 0.000 0.000 0.843 67 S HN 0.336 8.646 8.310 0.000 0.000 0.488 68 G N 0.359 109.159 108.800 0.000 0.000 2.702 68 G HA2 0.067 4.027 3.960 0.000 0.000 0.296 68 G HA3 0.067 4.027 3.960 0.000 0.000 0.296 68 G C -2.297 172.603 174.900 0.000 0.000 1.463 68 G CA -0.538 44.562 45.100 0.000 0.000 0.890 68 G HN -0.633 7.658 8.290 0.000 0.000 0.534 69 P HA 0.015 4.436 4.420 0.000 0.000 0.219 69 P C -0.468 176.832 177.300 0.000 0.000 1.150 69 P CA 0.542 63.642 63.100 0.000 0.000 0.814 69 P CB 1.324 33.024 31.700 0.000 0.000 0.787 70 S N -1.990 113.710 115.700 0.000 0.000 2.592 70 S HA 0.129 4.599 4.470 0.000 0.000 0.275 70 S C 0.262 174.862 174.600 0.000 0.000 1.169 70 S CA -0.663 57.538 58.200 0.000 0.000 0.958 70 S CB 0.529 63.729 63.200 0.000 0.000 1.095 70 S HN -0.687 7.601 8.310 0.000 0.022 0.471 71 S N 5.930 121.630 115.700 0.000 0.000 2.336 71 S HA 0.060 4.530 4.470 0.000 0.000 0.216 71 S C 0.583 175.183 174.600 0.000 0.000 1.032 71 S CA 1.021 59.221 58.200 0.000 0.000 0.973 71 S CB 0.392 63.592 63.200 0.000 0.000 0.888 71 S HN 0.313 8.623 8.310 0.000 0.000 0.455 72 G N 0.000 108.800 108.800 0.000 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.100 45.100 0.000 0.000 0.502 72 G HN 0.000 8.290 8.290 0.000 0.000 0.925