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 1x4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSQP DHGRLSPPEA PDRPTISTAS ETSVYVTWIP RGNGGFPIQS DATA SEQUENCE FRVEYKKLKK VGDWILATSA IPPSRLSVEI TGLEKGISYK FRVRALNMLG DATA SEQUENCE ESEPSAPSRP YVVSGSGPSS G 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.939 116.640 115.700 0.001 0.000 3.425 2 S HA -0.256 4.215 4.470 0.001 0.000 0.377 2 S C -1.050 173.550 174.600 0.000 0.000 0.989 2 S CA -0.339 57.861 58.200 0.000 0.000 1.183 2 S CB 0.043 63.243 63.200 0.000 0.000 0.908 2 S HN -0.069 8.242 8.310 0.001 0.000 0.472 3 S N -0.451 115.249 115.700 0.001 0.000 2.553 3 S HA -0.153 4.317 4.470 -0.000 0.000 0.293 3 S C 0.836 175.436 174.600 -0.000 0.000 1.296 3 S CA 1.211 59.411 58.200 0.000 0.000 1.046 3 S CB 0.841 64.042 63.200 0.001 0.000 0.810 3 S HN -0.513 7.785 8.310 0.001 0.012 0.505 4 G N 4.160 112.960 108.800 -0.001 0.000 3.310 4 G HA2 0.177 4.137 3.960 -0.001 0.000 0.176 4 G HA3 0.177 4.136 3.960 -0.002 0.000 0.176 4 G C 0.289 175.188 174.900 -0.001 0.000 1.307 4 G CA 0.011 45.110 45.100 -0.001 0.000 0.935 4 G HN 0.005 8.294 8.290 -0.001 0.000 0.628 5 S N 0.599 116.299 115.700 -0.001 0.000 2.362 5 S HA -0.087 4.383 4.470 0.000 0.000 0.221 5 S C 0.524 175.124 174.600 -0.001 0.000 1.032 5 S CA 1.328 59.527 58.200 -0.001 0.000 0.973 5 S CB 0.073 63.272 63.200 -0.002 0.000 0.849 5 S HN -0.067 8.241 8.310 -0.002 0.000 0.465 6 S N 1.482 117.181 115.700 -0.002 0.000 3.425 6 S HA -0.281 4.187 4.470 -0.003 0.000 0.377 6 S C -0.886 173.713 174.600 -0.002 0.000 0.989 6 S CA 0.656 58.855 58.200 -0.002 0.000 1.183 6 S CB -1.197 62.002 63.200 -0.001 0.000 0.908 6 S HN 0.022 8.330 8.310 -0.003 0.000 0.472 7 G N 0.195 108.993 108.800 -0.002 0.000 2.417 7 G HA2 0.172 4.131 3.960 -0.000 0.000 0.320 7 G HA3 0.172 4.131 3.960 -0.000 0.000 0.320 7 G C -1.122 173.775 174.900 -0.004 0.000 1.204 7 G CA -0.635 44.465 45.100 -0.001 0.000 0.923 7 G HN -0.386 7.892 8.290 -0.004 0.010 0.466 8 S N 2.569 118.268 115.700 -0.003 0.000 2.465 8 S HA 0.175 4.640 4.470 -0.009 0.000 0.279 8 S C -0.670 173.928 174.600 -0.004 0.000 1.201 8 S CA 0.298 58.495 58.200 -0.005 0.000 1.053 8 S CB 0.374 63.572 63.200 -0.003 0.000 0.953 8 S HN 0.091 8.401 8.310 -0.001 0.000 0.488 9 Q N 4.593 124.389 119.800 -0.007 0.000 2.435 9 Q HA 0.423 4.764 4.340 0.001 0.000 0.282 9 Q C -2.611 173.385 176.000 -0.007 0.000 1.020 9 Q CA -2.328 53.475 55.803 -0.001 0.000 0.820 9 Q CB 0.267 29.009 28.738 0.008 0.000 1.436 9 Q HN 0.094 8.356 8.270 -0.013 0.000 0.395 10 P HA 0.032 4.441 4.420 -0.018 0.000 0.267 10 P C -0.780 176.528 177.300 0.013 0.000 1.328 10 P CA -0.254 62.846 63.100 -0.001 0.000 0.990 10 P CB -0.429 31.276 31.700 0.009 0.000 1.168 11 D N 3.197 123.573 120.400 -0.040 0.000 2.354 11 D HA -0.181 4.403 4.640 -0.094 0.000 0.238 11 D C -0.410 175.855 176.300 -0.059 0.000 1.250 11 D CA 0.600 54.536 54.000 -0.106 0.000 0.911 11 D CB 0.491 41.178 40.800 -0.189 0.000 1.163 11 D HN -0.016 8.319 8.370 -0.059 0.000 0.456 12 H N -2.891 116.148 119.070 -0.052 0.000 2.573 12 H HA 0.237 4.762 4.556 -0.050 0.000 0.236 12 H C 0.270 175.570 175.328 -0.046 0.000 0.907 12 H CA 0.152 56.173 56.048 -0.045 0.000 1.058 12 H CB 0.377 30.122 29.762 -0.028 0.000 1.417 12 H HN 0.310 8.111 8.280 -0.799 0.000 0.425 13 G N 0.809 109.408 108.800 -0.335 0.000 2.682 13 G HA2 0.061 3.994 3.960 -0.044 0.000 0.200 13 G HA3 0.061 4.005 3.960 -0.027 0.000 0.200 13 G C -0.511 174.283 174.900 -0.177 0.000 1.179 13 G CA -0.099 44.923 45.100 -0.130 0.000 0.718 13 G HN -0.135 7.535 8.290 -1.034 0.000 0.685 14 R N 2.510 122.860 120.500 -0.250 0.000 2.488 14 R HA -0.080 4.207 4.340 -0.087 0.000 0.306 14 R C 0.095 176.295 176.300 -0.166 0.000 1.271 14 R CA -0.260 55.745 56.100 -0.158 0.000 1.022 14 R CB -2.012 28.206 30.300 -0.138 0.000 1.054 14 R HN 0.165 8.206 8.270 -0.383 0.000 0.500 15 L N 3.862 125.007 121.223 -0.130 0.000 2.543 15 L HA -0.007 4.224 4.340 -0.182 0.000 0.231 15 L C 0.240 177.066 176.870 -0.073 0.000 1.194 15 L CA 0.263 55.014 54.840 -0.147 0.000 0.823 15 L CB 0.823 42.742 42.059 -0.234 0.000 1.374 15 L HN -0.168 8.010 8.230 -0.088 0.000 0.507 16 S N -2.573 113.092 115.700 -0.060 0.000 2.618 16 S HA 0.471 4.936 4.470 -0.007 0.000 0.277 16 S C -2.692 171.915 174.600 0.012 0.000 1.138 16 S CA -1.925 56.264 58.200 -0.019 0.000 0.844 16 S CB 2.321 65.503 63.200 -0.030 0.000 1.127 16 S HN -0.217 8.036 8.310 -0.094 0.000 0.474 17 P HA 0.287 4.740 4.420 0.055 0.000 0.273 17 P C -1.973 175.345 177.300 0.030 0.000 1.250 17 P CA -1.583 61.536 63.100 0.033 0.000 0.793 17 P CB -0.771 30.940 31.700 0.019 0.000 1.011 18 P HA 0.001 4.454 4.420 0.053 -0.001 0.272 18 P C -1.366 175.959 177.300 0.043 0.000 1.223 18 P CA -0.564 62.566 63.100 0.051 0.000 0.784 18 P CB 1.004 32.744 31.700 0.066 0.000 0.923 19 E N 0.011 120.242 120.200 0.051 0.000 2.254 19 E HA 0.080 4.443 4.350 0.021 0.000 0.261 19 E C -0.499 176.129 176.600 0.047 0.000 1.051 19 E CA -1.978 54.444 56.400 0.037 0.000 0.902 19 E CB 1.247 30.966 29.700 0.031 0.000 1.168 19 E HN -0.378 8.019 8.360 0.063 0.000 0.423 20 A N 0.362 123.196 122.820 0.023 0.000 2.522 20 A HA 0.045 4.481 4.320 0.009 -0.110 0.256 20 A C -1.409 176.197 177.584 0.037 0.000 1.086 20 A CA -1.015 51.030 52.037 0.013 0.000 0.763 20 A CB -1.001 17.989 19.000 -0.016 0.000 1.024 20 A HN 0.341 8.497 8.150 0.011 0.000 0.502 21 P HA -0.092 4.389 4.420 0.102 0.000 0.272 21 P C -1.135 176.206 177.300 0.068 0.000 1.240 21 P CA -0.953 62.197 63.100 0.084 0.000 0.791 21 P CB 1.086 32.849 31.700 0.105 0.000 0.978 22 D N -0.026 120.426 120.400 0.086 0.000 2.300 22 D HA -0.300 4.373 4.640 0.055 0.000 0.235 22 D C -0.386 175.966 176.300 0.086 0.000 1.338 22 D CA 1.334 55.378 54.000 0.073 0.000 0.903 22 D CB 1.419 42.258 40.800 0.065 0.000 1.180 22 D HN 0.033 8.374 8.370 0.097 0.088 0.485 23 R N 0.951 121.499 120.500 0.079 0.000 2.267 23 R HA 0.046 4.439 4.340 0.089 0.000 0.319 23 R C -1.194 175.178 176.300 0.121 0.000 1.067 23 R CA -1.699 54.457 56.100 0.093 0.000 0.936 23 R CB 0.202 30.553 30.300 0.085 0.000 1.006 23 R HN 0.144 8.454 8.270 0.066 0.000 0.452 24 P HA 0.059 4.811 4.420 0.224 -0.198 0.271 24 P C -1.210 176.168 177.300 0.129 0.000 1.216 24 P CA -0.487 62.722 63.100 0.182 0.000 0.776 24 P CB 0.590 32.404 31.700 0.190 0.000 0.881 25 T N 0.972 115.578 114.554 0.086 0.000 2.881 25 T HA 0.202 4.589 4.350 0.061 0.000 0.278 25 T C -0.894 173.786 174.700 -0.034 0.000 0.982 25 T CA -1.625 60.498 62.100 0.038 0.000 0.989 25 T CB 1.680 70.558 68.868 0.016 0.000 1.058 25 T HN 0.285 8.469 8.240 0.097 0.114 0.529 26 I N 2.047 122.576 120.570 -0.068 0.000 2.466 26 I HA 0.468 4.563 4.170 -0.332 -0.124 0.289 26 I C -1.047 174.928 176.117 -0.236 0.000 1.026 26 I CA -2.536 58.620 61.300 -0.240 0.000 1.078 26 I CB 1.081 38.931 38.000 -0.250 0.000 1.249 26 I HN 0.099 8.301 8.210 -0.014 0.000 0.429 27 S N 5.656 121.198 115.700 -0.264 0.000 2.634 27 S HA 0.388 4.803 4.470 -0.091 0.000 0.296 27 S C -1.121 173.374 174.600 -0.175 0.000 1.104 27 S CA -1.545 56.582 58.200 -0.123 0.000 0.920 27 S CB 3.061 66.286 63.200 0.042 0.000 1.111 27 S HN 0.586 8.626 8.310 -0.299 0.091 0.493 28 T N 5.596 120.136 114.554 -0.024 0.000 2.776 28 T HA -0.122 4.208 4.350 -0.033 0.000 0.292 28 T C -0.659 174.026 174.700 -0.025 0.000 0.921 28 T CA 2.041 64.145 62.100 0.006 0.000 1.038 28 T CB -0.113 68.815 68.868 0.100 0.000 0.910 28 T HN 0.355 8.617 8.240 0.037 0.000 0.536 29 A N 7.995 130.647 122.820 -0.280 0.000 2.013 29 A HA 0.203 4.229 4.320 -0.488 0.000 0.204 29 A C -0.856 176.521 177.584 -0.344 0.000 1.262 29 A CA 0.427 52.051 52.037 -0.688 0.000 0.800 29 A CB 1.551 19.495 19.000 -1.759 0.000 0.909 29 A HN 0.616 8.598 8.150 -0.280 0.000 0.472 30 S N -4.986 110.587 115.700 -0.211 0.000 2.661 30 S HA 0.163 4.594 4.470 -0.065 0.000 0.268 30 S C -1.480 173.107 174.600 -0.023 0.000 1.162 30 S CA -0.856 57.285 58.200 -0.099 0.000 0.817 30 S CB 1.506 64.637 63.200 -0.116 0.000 1.141 30 S HN -0.745 7.444 8.310 -0.202 0.000 0.477 31 E N -1.609 118.590 120.200 -0.002 0.000 2.371 31 E HA -0.059 4.458 4.350 0.050 -0.138 0.194 31 E C -0.132 176.489 176.600 0.036 0.000 1.012 31 E CA 1.786 58.202 56.400 0.027 0.000 0.860 31 E CB 0.221 29.931 29.700 0.017 0.000 0.811 31 E HN 0.358 8.711 8.360 -0.013 0.000 0.502 32 T N -8.512 106.048 114.554 0.011 0.000 3.040 32 T HA 0.139 4.510 4.350 0.036 0.000 0.266 32 T C -1.051 173.642 174.700 -0.011 0.000 1.005 32 T CA 0.096 62.203 62.100 0.011 0.000 0.906 32 T CB 1.039 69.905 68.868 -0.003 0.000 1.082 32 T HN -0.489 7.701 8.240 -0.012 0.043 0.531 33 S N -0.746 114.930 115.700 -0.040 0.000 2.685 33 S HA 0.886 5.460 4.470 -0.073 -0.148 0.282 33 S C -2.107 172.398 174.600 -0.157 0.000 1.159 33 S CA -2.282 55.859 58.200 -0.098 0.000 0.833 33 S CB 3.270 66.386 63.200 -0.140 0.000 1.151 33 S HN -0.837 7.332 8.310 -0.040 0.117 0.485 34 V N -6.370 113.388 119.914 -0.261 0.000 3.048 34 V HA 0.414 4.349 4.120 -0.395 -0.051 0.303 34 V C -2.123 173.741 176.094 -0.382 0.000 1.214 34 V CA -1.471 60.599 62.300 -0.383 0.000 0.984 34 V CB 3.297 34.836 31.823 -0.472 0.000 1.054 34 V HN -0.061 7.987 8.190 -0.236 0.000 0.430 35 Y N 3.504 123.665 120.300 -0.231 0.000 2.436 35 Y HA 0.083 4.682 4.550 -0.123 -0.123 0.336 35 Y C -0.210 175.563 175.900 -0.211 0.000 1.049 35 Y CA -0.399 57.599 58.100 -0.171 0.000 1.294 35 Y CB -0.150 38.237 38.460 -0.121 0.000 1.179 35 Y HN -0.064 7.949 8.280 -0.295 0.090 0.520 36 V N 6.253 126.190 119.914 0.038 0.000 2.495 36 V HA 0.631 4.957 4.120 -0.069 -0.248 0.298 36 V C -0.823 175.370 176.094 0.165 0.000 1.031 36 V CA -1.944 60.364 62.300 0.014 0.000 0.871 36 V CB 2.461 34.254 31.823 -0.050 0.000 0.988 36 V HN 0.933 9.198 8.190 0.126 0.000 0.432 37 T N 8.563 123.186 114.554 0.114 0.000 2.840 37 T HA 0.674 5.128 4.350 -0.096 -0.162 0.287 37 T C -0.965 173.795 174.700 0.100 0.000 0.991 37 T CA -0.387 61.718 62.100 0.009 0.000 0.964 37 T CB 1.673 70.475 68.868 -0.111 0.000 0.954 37 T HN -0.260 8.022 8.240 0.070 0.000 0.438 38 W N 7.356 128.586 121.300 -0.117 0.000 2.804 38 W HA 0.410 5.018 4.660 -0.086 0.000 0.352 38 W C -2.496 173.937 176.519 -0.143 0.000 1.153 38 W CA -2.096 55.172 57.345 -0.128 0.000 1.119 38 W CB 2.147 31.504 29.460 -0.171 0.000 1.448 38 W HN 0.774 8.679 8.180 -0.458 0.000 0.600 39 I N 0.457 121.038 120.570 0.019 0.000 2.503 39 I HA 0.188 4.219 4.170 -0.231 0.000 0.282 39 I C -2.292 173.856 176.117 0.051 0.000 1.059 39 I CA -3.449 57.807 61.300 -0.073 0.000 1.081 39 I CB 1.422 39.393 38.000 -0.048 0.000 1.210 39 I HN 0.235 8.555 8.210 0.184 0.000 0.450 40 P HA 0.149 4.679 4.420 0.182 0.000 0.271 40 P C -1.020 176.344 177.300 0.108 0.000 1.216 40 P CA -0.143 63.047 63.100 0.150 0.000 0.776 40 P CB 0.771 32.628 31.700 0.261 0.000 0.881 41 R N 3.287 123.852 120.500 0.109 0.000 2.086 41 R HA 0.257 4.633 4.340 0.060 0.000 0.194 41 R C 0.492 176.838 176.300 0.076 0.000 1.312 41 R CA -0.593 55.551 56.100 0.074 0.000 1.145 41 R CB 0.576 30.909 30.300 0.056 0.000 1.050 41 R HN 0.431 8.778 8.270 0.129 0.000 0.479 42 G N -0.926 107.921 108.800 0.078 0.000 2.389 42 G HA2 0.216 4.209 3.960 0.054 0.000 0.328 42 G HA3 0.216 4.205 3.960 0.048 0.000 0.328 42 G C -0.351 174.602 174.900 0.088 0.000 1.133 42 G CA -1.381 43.759 45.100 0.065 0.000 0.891 42 G HN 0.020 8.359 8.290 0.080 0.000 0.485 43 N N 0.640 119.383 118.700 0.072 0.000 2.177 43 N HA 0.028 4.828 4.740 0.099 0.000 0.218 43 N C 0.533 176.079 175.510 0.061 0.000 1.182 43 N CA -1.571 51.528 53.050 0.081 0.000 0.882 43 N CB 0.356 38.895 38.487 0.086 0.000 1.052 43 N HN 0.357 8.768 8.380 0.052 0.000 0.519 44 G N -1.297 107.522 108.800 0.031 0.000 2.184 44 G HA2 -0.364 3.625 3.960 -0.004 0.000 0.264 44 G HA3 -0.364 3.751 3.960 0.030 -0.138 0.264 44 G C -0.184 174.686 174.900 -0.050 0.000 0.975 44 G CA 0.656 45.760 45.100 0.007 0.000 0.642 44 G HN 0.089 8.336 8.290 0.029 0.061 0.536 45 G N -3.171 105.592 108.800 -0.061 0.000 2.307 45 G HA2 -0.324 3.556 3.960 -0.133 0.000 0.210 45 G HA3 -0.324 3.468 3.960 -0.280 0.000 0.210 45 G C -0.743 174.031 174.900 -0.211 0.000 1.005 45 G CA -0.066 44.928 45.100 -0.177 0.000 0.634 45 G HN -0.136 8.385 8.290 -0.012 -0.239 0.496 46 F N 1.848 121.792 119.950 -0.009 0.000 2.497 46 F HA 0.434 4.955 4.527 -0.010 0.000 0.331 46 F C -2.049 173.743 175.800 -0.014 0.000 1.060 46 F CA -3.262 54.730 58.000 -0.013 0.000 0.989 46 F CB 1.058 40.045 39.000 -0.021 0.000 1.245 46 F HN -0.736 7.537 8.300 0.083 0.076 0.486 47 P HA 0.041 4.514 4.420 0.089 0.000 0.270 47 P C -0.997 176.321 177.300 0.030 0.000 1.242 47 P CA -0.351 62.810 63.100 0.102 0.000 0.768 47 P CB 0.099 31.843 31.700 0.072 0.000 0.820 48 I N 3.744 124.310 120.570 -0.007 0.000 2.919 48 I HA -0.365 3.741 4.170 -0.106 0.000 0.303 48 I C 0.412 176.427 176.117 -0.170 0.000 1.221 48 I CA 1.283 62.507 61.300 -0.127 0.000 1.444 48 I CB -0.392 37.460 38.000 -0.247 0.000 1.331 48 I HN 0.246 8.472 8.210 0.028 0.000 0.572 49 Q N 6.194 125.877 119.800 -0.196 0.000 2.200 49 Q HA -0.046 4.221 4.340 -0.121 0.000 0.197 49 Q C -0.162 175.718 176.000 -0.200 0.000 0.953 49 Q CA 1.717 57.425 55.803 -0.159 0.000 0.851 49 Q CB 1.601 30.266 28.738 -0.121 0.000 0.938 49 Q HN 0.223 8.375 8.270 -0.197 0.000 0.488 50 S N -5.736 109.791 115.700 -0.288 0.000 2.565 50 S HA 0.689 5.237 4.470 -0.247 -0.226 0.269 50 S C -1.790 172.592 174.600 -0.364 0.000 1.153 50 S CA -0.782 57.261 58.200 -0.261 0.000 0.835 50 S CB 2.648 65.792 63.200 -0.092 0.000 1.122 50 S HN -0.483 7.647 8.310 -0.301 0.000 0.462 51 F N -1.267 118.706 119.950 0.039 0.000 2.518 51 F HA 0.983 5.661 4.527 -0.040 -0.175 0.338 51 F C 0.347 176.088 175.800 -0.099 0.000 1.065 51 F CA -1.733 56.246 58.000 -0.035 0.000 1.012 51 F CB 3.681 42.662 39.000 -0.033 0.000 1.297 51 F HN -0.377 7.980 8.300 0.095 0.000 0.489 52 R N -2.233 118.299 120.500 0.053 0.000 2.533 52 R HA 0.319 4.652 4.340 -0.012 0.000 0.288 52 R C -2.050 174.171 176.300 -0.133 0.000 1.039 52 R CA -0.733 55.344 56.100 -0.038 0.000 0.909 52 R CB 4.062 34.345 30.300 -0.029 0.000 1.195 52 R HN 0.227 8.532 8.270 0.058 0.000 0.438 53 V N 5.492 125.350 119.914 -0.093 0.000 2.384 53 V HA 0.608 4.891 4.120 -0.123 -0.237 0.287 53 V C -1.060 175.084 176.094 0.083 0.000 1.020 53 V CA -1.358 60.910 62.300 -0.054 0.000 0.850 53 V CB 1.373 33.172 31.823 -0.042 0.000 0.987 53 V HN -0.028 8.138 8.190 -0.040 0.000 0.436 54 E N 6.867 127.142 120.200 0.126 0.000 2.299 54 E HA 0.738 5.219 4.350 0.071 -0.089 0.265 54 E C -1.423 175.425 176.600 0.414 0.000 0.911 54 E CA -1.968 54.533 56.400 0.168 0.000 0.789 54 E CB 4.257 34.014 29.700 0.094 0.000 1.246 54 E HN -0.314 8.101 8.360 0.091 0.000 0.427 55 Y N -4.540 115.890 120.300 0.218 0.000 2.665 55 Y HA 0.696 5.272 4.550 -0.150 -0.116 0.336 55 Y C -2.035 173.524 175.900 -0.569 0.000 1.085 55 Y CA -2.967 54.993 58.100 -0.234 0.000 1.096 55 Y CB 3.762 41.826 38.460 -0.661 0.000 1.301 55 Y HN 0.274 8.245 8.280 -0.514 0.000 0.493 56 K N -0.293 119.660 120.400 -0.745 0.000 2.535 56 K HA 0.349 4.272 4.320 -0.661 0.000 0.251 56 K C -1.821 174.584 176.600 -0.325 0.000 0.942 56 K CA -1.105 54.670 56.287 -0.853 0.000 0.798 56 K CB 4.071 35.502 32.500 -1.782 0.000 1.267 56 K HN -0.140 7.754 8.250 -0.593 0.000 0.434 57 K N 6.397 126.706 120.400 -0.152 0.000 2.312 57 K HA -0.061 4.446 4.320 0.081 -0.138 0.287 57 K C -0.014 176.523 176.600 -0.104 0.000 1.062 57 K CA 0.452 56.725 56.287 -0.023 0.000 0.934 57 K CB 0.167 32.688 32.500 0.035 0.000 1.027 57 K HN 0.394 8.532 8.250 -0.186 0.000 0.478 58 L N 4.666 125.825 121.223 -0.107 0.000 2.084 58 L HA -0.148 4.128 4.340 -0.106 0.000 0.202 58 L C 1.537 178.357 176.870 -0.084 0.000 1.074 58 L CA 2.222 57.000 54.840 -0.103 0.000 0.757 58 L CB 0.046 42.044 42.059 -0.102 0.000 0.918 58 L HN 0.329 8.496 8.230 -0.106 0.000 0.444 59 K N -2.264 118.080 120.400 -0.094 0.000 2.147 59 K HA -0.238 4.040 4.320 -0.069 0.000 0.205 59 K C 0.220 176.787 176.600 -0.055 0.000 1.049 59 K CA 1.832 58.072 56.287 -0.078 0.000 0.936 59 K CB 0.285 32.728 32.500 -0.095 0.000 0.722 59 K HN -0.412 7.764 8.250 -0.123 0.000 0.446 60 K N -2.680 117.690 120.400 -0.049 0.000 2.182 60 K HA 0.012 4.315 4.320 -0.029 0.000 0.262 60 K C -1.354 175.224 176.600 -0.036 0.000 0.957 60 K CA -0.913 55.355 56.287 -0.031 0.000 0.842 60 K CB 1.244 33.736 32.500 -0.012 0.000 1.099 60 K HN -0.333 7.866 8.250 -0.055 0.018 0.438 61 V N 3.653 123.550 119.914 -0.030 0.000 2.572 61 V HA -0.139 3.956 4.120 -0.041 0.000 0.291 61 V C -0.766 175.309 176.094 -0.031 0.000 1.039 61 V CA 0.834 63.115 62.300 -0.032 0.000 1.055 61 V CB 0.708 32.518 31.823 -0.021 0.000 0.969 61 V HN 0.189 8.365 8.190 -0.024 0.000 0.482 62 G N 6.097 114.870 108.800 -0.045 0.000 2.169 62 G HA2 -0.091 3.853 3.960 -0.027 0.000 0.286 62 G HA3 -0.091 3.845 3.960 -0.040 0.000 0.286 62 G C -1.925 172.930 174.900 -0.075 0.000 1.742 62 G CA -0.915 44.159 45.100 -0.044 0.000 0.904 62 G HN -0.409 7.848 8.290 -0.055 0.000 0.735 63 D N 2.079 122.458 120.400 -0.035 0.000 2.243 63 D HA -0.194 4.459 4.640 0.021 0.000 0.237 63 D C 0.449 176.718 176.300 -0.051 0.000 1.364 63 D CA 0.462 54.465 54.000 0.005 0.000 0.927 63 D CB 1.181 42.018 40.800 0.060 0.000 1.216 63 D HN -0.120 8.241 8.370 -0.016 0.000 0.517 64 W N -2.708 118.523 121.300 -0.116 0.000 2.158 64 W HA -0.066 4.641 4.660 -0.212 -0.175 0.339 64 W C 0.403 176.747 176.519 -0.292 0.000 1.294 64 W CA 0.795 58.022 57.345 -0.197 0.000 1.231 64 W CB 0.584 29.948 29.460 -0.159 0.000 1.143 64 W HN -0.005 8.420 8.180 0.408 0.000 0.571 65 I N 0.219 120.572 120.570 -0.362 0.000 3.133 65 I HA 0.264 4.282 4.170 -0.252 0.000 0.311 65 I C -1.579 174.231 176.117 -0.511 0.000 1.072 65 I CA -2.818 58.169 61.300 -0.522 0.000 1.015 65 I CB 2.770 40.292 38.000 -0.797 0.000 1.233 65 I HN 1.110 8.874 8.210 -0.558 0.111 0.473 66 L N 1.473 122.529 121.223 -0.279 0.000 2.265 66 L HA 0.222 4.511 4.340 -0.085 0.000 0.289 66 L C -0.616 176.288 176.870 0.057 0.000 1.033 66 L CA -0.852 53.931 54.840 -0.095 0.000 0.814 66 L CB 1.059 43.097 42.059 -0.034 0.000 1.203 66 L HN 0.200 8.305 8.230 -0.209 0.000 0.423 67 A N 8.917 131.852 122.820 0.191 0.000 1.878 67 A HA 0.208 4.781 4.320 0.421 0.000 0.215 67 A C -0.065 177.614 177.584 0.158 0.000 1.310 67 A CA 1.412 53.641 52.037 0.320 0.000 0.612 67 A CB 0.723 19.966 19.000 0.406 0.000 0.989 67 A HN 0.588 8.823 8.150 0.141 0.000 0.472 68 T N -2.895 111.731 114.554 0.119 0.000 2.807 68 T HA 0.344 4.741 4.350 0.078 0.000 0.277 68 T C -1.954 172.781 174.700 0.058 0.000 1.006 68 T CA -2.031 60.119 62.100 0.083 0.000 1.006 68 T CB 0.983 69.903 68.868 0.087 0.000 1.274 68 T HN -0.476 7.841 8.240 0.128 0.000 0.569 69 S N -1.635 114.101 115.700 0.059 0.000 2.643 69 S HA 0.160 4.791 4.470 0.049 -0.132 0.266 69 S C -0.889 173.746 174.600 0.059 0.000 1.130 69 S CA 0.161 58.390 58.200 0.049 0.000 0.817 69 S CB 2.299 65.517 63.200 0.029 0.000 1.107 69 S HN -0.049 8.301 8.310 0.067 0.000 0.471 70 A N -0.851 121.997 122.820 0.048 0.000 2.925 70 A HA -0.292 4.040 4.320 0.021 0.000 0.265 70 A C -0.544 177.086 177.584 0.077 0.000 1.419 70 A CA 1.118 53.180 52.037 0.043 0.000 0.807 70 A CB -1.426 17.594 19.000 0.034 0.000 1.043 70 A HN 0.346 8.518 8.150 0.035 0.000 0.600 71 I N -0.327 120.321 120.570 0.130 0.000 2.474 71 I HA 0.159 4.439 4.170 0.184 0.000 0.287 71 I C -1.563 174.681 176.117 0.212 0.000 1.048 71 I CA -2.633 58.798 61.300 0.220 0.000 1.383 71 I CB 0.886 39.109 38.000 0.373 0.000 1.412 71 I HN -0.548 7.714 8.210 0.127 0.023 0.531 72 P HA 0.339 4.800 4.420 0.068 0.000 0.272 72 P C -0.729 176.711 177.300 0.232 0.000 1.230 72 P CA -1.514 61.669 63.100 0.139 0.000 0.788 72 P CB -0.479 31.285 31.700 0.105 0.000 0.949 73 P HA -0.083 4.565 4.420 0.379 0.000 0.226 73 P C -0.133 177.310 177.300 0.238 0.000 1.153 73 P CA 1.928 65.157 63.100 0.214 0.000 0.777 73 P CB -0.196 31.537 31.700 0.055 0.000 0.794 74 S N -2.575 113.206 115.700 0.135 0.000 2.501 74 S HA -0.090 4.411 4.470 0.052 0.000 0.220 74 S C -0.466 174.149 174.600 0.025 0.000 0.997 74 S CA 0.143 58.381 58.200 0.064 0.000 0.919 74 S CB 0.254 63.475 63.200 0.036 0.000 0.778 74 S HN -0.128 8.208 8.310 0.118 0.045 0.523 75 R N 2.448 122.996 120.500 0.080 0.000 2.230 75 R HA 0.038 4.332 4.340 -0.077 0.000 0.337 75 R C -0.358 175.824 176.300 -0.196 0.000 1.063 75 R CA -0.247 55.853 56.100 -0.000 0.000 0.935 75 R CB -0.601 29.766 30.300 0.111 0.000 1.121 75 R HN -0.741 7.468 8.270 0.171 0.165 0.486 76 L N 3.738 124.619 121.223 -0.570 0.000 2.628 76 L HA 0.149 3.273 4.340 -2.027 0.000 0.229 76 L C -0.981 174.822 176.870 -1.778 0.000 1.137 76 L CA -0.337 53.643 54.840 -1.434 0.000 0.909 76 L CB -0.102 41.394 42.059 -0.938 0.000 1.137 76 L HN 0.200 8.192 8.230 -0.397 0.000 0.470 77 S N -0.785 114.390 115.700 -0.875 0.000 2.566 77 S HA 0.946 5.433 4.470 -0.296 -0.194 0.273 77 S C -2.059 172.546 174.600 0.007 0.000 1.157 77 S CA -0.906 57.078 58.200 -0.361 0.000 0.938 77 S CB 1.770 64.806 63.200 -0.273 0.000 1.087 77 S HN -0.652 7.249 8.310 -0.551 0.079 0.474 78 V N 1.842 121.904 119.914 0.247 0.000 3.188 78 V HA 0.484 4.716 4.120 0.186 0.000 0.305 78 V C -2.817 173.423 176.094 0.244 0.000 1.232 78 V CA -2.235 60.213 62.300 0.247 0.000 1.043 78 V CB 4.392 36.390 31.823 0.293 0.000 1.068 78 V HN 0.640 9.040 8.190 0.350 0.000 0.439 79 E N 3.773 124.099 120.200 0.210 0.000 2.081 79 E HA 0.241 4.799 4.350 0.060 -0.173 0.281 79 E C -0.800 175.801 176.600 0.002 0.000 0.986 79 E CA -1.501 54.948 56.400 0.081 0.000 0.796 79 E CB 0.711 30.415 29.700 0.008 0.000 1.085 79 E HN 0.153 8.630 8.360 0.196 0.000 0.398 80 I N 9.745 130.283 120.570 -0.054 0.000 2.389 80 I HA 0.030 4.218 4.170 0.030 0.000 0.295 80 I C -0.655 175.429 176.117 -0.055 0.000 1.117 80 I CA -0.822 60.464 61.300 -0.024 0.000 1.317 80 I CB -2.322 35.675 38.000 -0.005 0.000 1.431 80 I HN 0.563 8.706 8.210 -0.111 0.000 0.521 81 T N 1.827 116.363 114.554 -0.029 0.000 2.927 81 T HA 0.146 4.585 4.350 -0.062 -0.126 0.281 81 T C 0.573 175.249 174.700 -0.039 0.000 0.998 81 T CA -1.705 60.370 62.100 -0.041 0.000 1.019 81 T CB 2.204 71.057 68.868 -0.025 0.000 1.061 81 T HN -0.333 7.907 8.240 0.001 0.000 0.518 82 G N 1.295 110.069 108.800 -0.044 0.000 2.207 82 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.216 82 G HA3 -0.277 3.670 3.960 -0.022 0.000 0.216 82 G C -0.677 174.157 174.900 -0.110 0.000 1.053 82 G CA 0.045 45.119 45.100 -0.044 0.000 0.764 82 G HN -0.182 8.085 8.290 -0.039 0.000 0.495 83 L N -2.428 118.725 121.223 -0.118 0.000 2.365 83 L HA 0.288 4.428 4.340 -0.333 0.000 0.267 83 L C -0.869 176.003 176.870 0.002 0.000 1.033 83 L CA -1.595 53.144 54.840 -0.169 0.000 0.802 83 L CB 1.363 43.319 42.059 -0.170 0.000 1.267 83 L HN -0.444 7.744 8.230 -0.070 0.000 0.457 84 E N 0.201 120.469 120.200 0.113 0.000 2.158 84 E HA 0.191 4.583 4.350 0.069 0.000 0.271 84 E C -0.951 175.736 176.600 0.145 0.000 0.911 84 E CA -1.259 55.215 56.400 0.123 0.000 0.767 84 E CB 1.537 31.301 29.700 0.106 0.000 1.120 84 E HN 0.203 8.668 8.360 0.175 0.000 0.405 85 K N 5.806 126.247 120.400 0.069 0.000 2.336 85 K HA -0.103 4.422 4.320 0.039 -0.182 0.262 85 K C 1.213 177.793 176.600 -0.033 0.000 0.992 85 K CA 1.003 57.304 56.287 0.023 0.000 0.927 85 K CB 0.298 32.804 32.500 0.010 0.000 0.956 85 K HN 0.654 8.935 8.250 0.053 0.000 0.495 86 G N 0.465 109.214 108.800 -0.086 0.000 2.166 86 G HA2 -0.276 3.607 3.960 -0.127 0.000 0.260 86 G HA3 -0.276 3.636 3.960 -0.080 0.000 0.260 86 G C -0.353 174.450 174.900 -0.162 0.000 0.986 86 G CA 0.440 45.472 45.100 -0.114 0.000 0.683 86 G HN 0.420 8.655 8.290 -0.091 0.000 0.527 87 I N 1.502 121.926 120.570 -0.243 0.000 2.420 87 I HA 0.122 4.140 4.170 -0.253 0.000 0.282 87 I C -1.047 174.536 176.117 -0.891 0.000 1.019 87 I CA -2.543 58.545 61.300 -0.354 0.000 1.130 87 I CB 0.211 38.135 38.000 -0.128 0.000 1.262 87 I HN -0.833 7.175 8.210 -0.223 0.068 0.454 88 S N 8.467 123.793 115.700 -0.623 0.000 2.564 88 S HA 0.030 4.181 4.470 -0.780 -0.148 0.278 88 S C -0.898 173.341 174.600 -0.603 0.000 1.333 88 S CA 0.608 58.422 58.200 -0.642 0.000 1.048 88 S CB 0.661 63.682 63.200 -0.298 0.000 0.900 88 S HN 0.561 8.642 8.310 -0.383 0.000 0.505 89 Y N -0.430 119.812 120.300 -0.097 0.000 2.677 89 Y HA 0.738 5.250 4.550 -0.231 -0.101 0.334 89 Y C -1.915 173.830 175.900 -0.258 0.000 1.196 89 Y CA -2.184 55.779 58.100 -0.227 0.000 1.059 89 Y CB 2.014 40.289 38.460 -0.308 0.000 1.315 89 Y HN -0.189 7.899 8.280 -0.320 0.000 0.455 90 K N -2.400 117.893 120.400 -0.178 0.000 2.450 90 K HA 0.443 4.877 4.320 0.190 0.000 0.248 90 K C -0.822 175.526 176.600 -0.420 0.000 1.056 90 K CA -1.702 54.535 56.287 -0.083 0.000 0.974 90 K CB 3.034 35.581 32.500 0.078 0.000 1.334 90 K HN -0.268 7.802 8.250 -0.300 0.000 0.516 91 F N -4.502 115.647 119.950 0.332 0.000 2.645 91 F HA 0.876 5.889 4.527 0.459 -0.210 0.310 91 F C -1.650 174.349 175.800 0.331 0.000 1.102 91 F CA -1.348 56.865 58.000 0.355 0.000 0.952 91 F CB 4.924 44.037 39.000 0.189 0.000 1.326 91 F HN -0.499 8.105 8.300 0.507 0.000 0.456 92 R N -3.758 116.969 120.500 0.379 0.000 2.766 92 R HA 0.665 5.059 4.340 0.090 0.000 0.270 92 R C -2.514 173.736 176.300 -0.082 0.000 1.035 92 R CA -1.204 54.941 56.100 0.074 0.000 0.911 92 R CB 3.975 34.165 30.300 -0.183 0.000 1.243 92 R HN 0.562 9.081 8.270 0.415 0.000 0.460 93 V N -1.310 118.485 119.914 -0.199 0.000 2.841 93 V HA 0.904 5.006 4.120 -0.412 -0.229 0.310 93 V C -1.201 174.756 176.094 -0.229 0.000 1.090 93 V CA -1.789 60.284 62.300 -0.379 0.000 0.930 93 V CB 4.287 35.658 31.823 -0.752 0.000 1.014 93 V HN 0.696 8.792 8.190 -0.156 0.000 0.425 94 R N 2.822 123.229 120.500 -0.154 0.000 2.686 94 R HA 0.527 4.853 4.340 -0.024 0.000 0.283 94 R C -1.969 174.426 176.300 0.158 0.000 0.978 94 R CA -2.244 53.843 56.100 -0.022 0.000 0.897 94 R CB 5.154 35.419 30.300 -0.059 0.000 1.192 94 R HN 0.577 8.638 8.270 -0.194 0.093 0.457 95 A N 3.146 126.069 122.820 0.172 0.000 2.276 95 A HA 0.356 4.800 4.320 0.205 0.000 0.316 95 A C -2.219 175.369 177.584 0.006 0.000 1.229 95 A CA -1.337 50.800 52.037 0.167 0.000 0.851 95 A CB 2.083 21.226 19.000 0.238 0.000 1.165 95 A HN 0.802 9.014 8.150 0.104 0.000 0.513 96 L N 4.440 125.610 121.223 -0.088 0.000 2.343 96 L HA 0.768 5.285 4.340 -0.041 -0.202 0.278 96 L C -1.269 175.541 176.870 -0.099 0.000 0.996 96 L CA -0.696 54.099 54.840 -0.075 0.000 0.831 96 L CB 2.144 44.163 42.059 -0.067 0.000 1.232 96 L HN 0.453 8.569 8.230 -0.190 0.000 0.413 97 N N 3.573 122.240 118.700 -0.055 0.000 3.002 97 N HA 0.396 5.086 4.740 -0.083 0.000 0.331 97 N C 1.092 176.572 175.510 -0.051 0.000 1.384 97 N CA -1.985 51.036 53.050 -0.050 0.000 0.780 97 N CB 2.112 40.606 38.487 0.012 0.000 1.492 97 N HN 0.754 9.013 8.380 -0.030 0.104 0.608 98 M N -4.458 115.091 119.600 -0.085 0.000 2.700 98 M HA -0.011 4.408 4.480 -0.102 0.000 0.249 98 M C -0.094 176.178 176.300 -0.047 0.000 1.082 98 M CA 2.600 57.828 55.300 -0.119 0.000 1.077 98 M CB -0.641 31.795 32.600 -0.273 0.000 1.477 98 M HN 0.267 8.495 8.290 -0.104 0.000 0.529 99 L N -4.380 116.858 121.223 0.025 0.000 2.470 99 L HA 0.256 4.630 4.340 0.057 0.000 0.219 99 L C 0.650 177.535 176.870 0.025 0.000 1.071 99 L CA -0.228 54.649 54.840 0.062 0.000 0.850 99 L CB 1.176 43.315 42.059 0.133 0.000 1.040 99 L HN -0.238 8.216 8.230 0.031 -0.205 0.475 100 G N -3.068 105.738 108.800 0.009 0.000 2.350 100 G HA2 -0.060 3.892 3.960 -0.013 0.000 0.282 100 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.282 100 G C -3.003 171.891 174.900 -0.009 0.000 1.314 100 G CA -0.395 44.703 45.100 -0.004 0.000 0.915 100 G HN -0.365 8.101 8.290 0.006 -0.172 0.499 101 E N -0.996 119.196 120.200 -0.013 0.000 2.227 101 E HA 0.746 5.281 4.350 -0.015 -0.194 0.268 101 E C -0.645 175.950 176.600 -0.009 0.000 0.990 101 E CA -1.449 54.941 56.400 -0.016 0.000 0.856 101 E CB 2.767 32.451 29.700 -0.026 0.000 1.159 101 E HN 0.124 8.475 8.360 -0.015 0.000 0.401 102 S N 1.851 117.550 115.700 -0.000 0.000 2.713 102 S HA 0.121 4.737 4.470 0.004 -0.144 0.277 102 S C 0.320 174.905 174.600 -0.025 0.000 1.168 102 S CA -0.634 57.568 58.200 0.004 0.000 0.994 102 S CB 2.937 66.159 63.200 0.037 0.000 1.054 102 S HN 0.332 8.553 8.310 0.005 0.091 0.555 103 E N -0.803 119.380 120.200 -0.028 0.000 2.392 103 E HA 0.157 4.467 4.350 -0.067 0.000 0.259 103 E C -1.419 175.127 176.600 -0.089 0.000 1.108 103 E CA -2.219 54.147 56.400 -0.057 0.000 0.916 103 E CB 0.149 29.822 29.700 -0.045 0.000 0.989 103 E HN 0.269 8.622 8.360 -0.013 0.000 0.432 104 P HA 0.029 4.308 4.420 -0.235 0.000 0.269 104 P C -0.998 176.194 177.300 -0.181 0.000 1.263 104 P CA -0.509 62.457 63.100 -0.225 0.000 0.813 104 P CB -0.313 31.183 31.700 -0.340 0.000 0.868 105 S N 5.737 121.351 115.700 -0.144 0.000 2.559 105 S HA -0.295 4.145 4.470 -0.049 0.000 0.282 105 S C 0.256 174.812 174.600 -0.072 0.000 1.336 105 S CA 0.927 59.080 58.200 -0.080 0.000 1.037 105 S CB 0.639 63.806 63.200 -0.056 0.000 0.853 105 S HN -0.533 7.687 8.310 -0.151 0.000 0.523 106 A N 1.118 123.931 122.820 -0.013 0.000 2.587 106 A HA -0.068 4.258 4.320 0.010 0.000 0.235 106 A C -1.304 176.325 177.584 0.075 0.000 1.044 106 A CA -0.843 51.209 52.037 0.025 0.000 0.754 106 A CB -0.444 18.584 19.000 0.046 0.000 0.968 106 A HN 0.323 8.473 8.150 -0.001 0.000 0.509 107 P HA 0.089 4.866 4.420 0.364 -0.138 0.268 107 P C -0.436 177.011 177.300 0.244 0.000 1.282 107 P CA -0.713 62.556 63.100 0.282 0.000 0.880 107 P CB -0.350 31.577 31.700 0.379 0.000 0.971 108 S N 5.334 121.193 115.700 0.264 0.000 2.589 108 S HA -0.225 4.353 4.470 0.180 0.000 0.256 108 S C -0.212 174.527 174.600 0.233 0.000 1.383 108 S CA 0.651 58.992 58.200 0.235 0.000 0.983 108 S CB 0.936 64.299 63.200 0.271 0.000 0.908 108 S HN -0.182 8.307 8.310 0.297 0.000 0.572 109 R N -1.863 118.758 120.500 0.201 0.000 2.734 109 R HA -0.007 4.424 4.340 0.150 0.000 0.266 109 R C -1.590 174.850 176.300 0.234 0.000 1.044 109 R CA -1.349 54.860 56.100 0.182 0.000 1.128 109 R CB -0.724 29.668 30.300 0.154 0.000 1.010 109 R HN 0.183 8.562 8.270 0.181 0.000 0.461 110 P HA -0.108 4.570 4.420 0.188 -0.145 0.271 110 P C -1.870 175.559 177.300 0.216 0.000 1.233 110 P CA -0.284 62.914 63.100 0.164 0.000 0.764 110 P CB 0.266 32.002 31.700 0.059 0.000 0.825 111 Y N 6.806 127.214 120.300 0.181 0.000 2.328 111 Y HA 0.097 4.711 4.550 0.106 0.000 0.337 111 Y C -1.825 174.110 175.900 0.058 0.000 0.966 111 Y CA -1.280 56.923 58.100 0.172 0.000 1.136 111 Y CB 2.167 40.809 38.460 0.305 0.000 1.170 111 Y HN 0.030 8.588 8.280 0.464 0.000 0.470 112 V N 9.168 128.766 119.914 -0.528 0.000 2.339 112 V HA 0.028 3.863 4.120 -0.474 0.000 0.261 112 V C -0.789 174.951 176.094 -0.590 0.000 1.058 112 V CA -1.468 60.534 62.300 -0.497 0.000 0.897 112 V CB -0.103 31.512 31.823 -0.345 0.000 1.052 112 V HN 0.502 8.364 8.190 -0.547 0.000 0.480 113 V N 9.409 129.144 119.914 -0.299 0.000 2.403 113 V HA -0.235 3.858 4.120 -0.044 0.000 0.265 113 V C -0.636 175.411 176.094 -0.079 0.000 1.034 113 V CA 1.271 63.548 62.300 -0.038 0.000 1.036 113 V CB -0.363 31.627 31.823 0.278 0.000 1.032 113 V HN 0.282 8.305 8.190 -0.279 0.000 0.478 114 S N 7.437 123.082 115.700 -0.093 0.000 2.517 114 S HA 0.028 4.456 4.470 -0.071 0.000 0.228 114 S C -0.906 173.684 174.600 -0.016 0.000 1.060 114 S CA 0.516 58.677 58.200 -0.066 0.000 0.937 114 S CB 1.125 64.274 63.200 -0.085 0.000 0.840 114 S HN 0.236 8.477 8.310 -0.115 0.000 0.546 115 G N -2.235 106.570 108.800 0.007 0.000 2.588 115 G HA2 0.214 4.185 3.960 0.020 0.000 0.281 115 G HA3 0.214 4.179 3.960 0.010 0.000 0.281 115 G C -0.983 173.940 174.900 0.037 0.000 1.223 115 G CA -0.413 44.699 45.100 0.019 0.000 0.871 115 G HN -0.511 7.786 8.290 0.011 0.000 0.492 116 S N 2.778 118.493 115.700 0.026 0.000 2.815 116 S HA -0.066 4.420 4.470 0.027 0.000 0.254 116 S C 0.293 174.915 174.600 0.037 0.000 1.197 116 S CA -0.872 57.344 58.200 0.027 0.000 1.216 116 S CB -1.271 61.938 63.200 0.015 0.000 0.871 116 S HN 0.254 8.575 8.310 0.018 0.000 0.473 117 G N 2.185 111.016 108.800 0.052 0.000 2.578 117 G HA2 -0.372 3.624 3.960 0.061 0.000 0.284 117 G HA3 -0.372 3.628 3.960 0.067 0.000 0.284 117 G C -1.953 172.968 174.900 0.035 0.000 1.283 117 G CA -0.363 44.770 45.100 0.056 0.000 0.944 117 G HN -0.589 7.628 8.290 0.059 0.108 0.558 118 P HA 0.171 4.603 4.420 0.020 0.000 0.296 118 P C -1.526 175.787 177.300 0.022 0.000 1.295 118 P CA -0.307 62.808 63.100 0.025 0.000 0.754 118 P CB 0.733 32.449 31.700 0.026 0.000 1.311 119 S N -1.932 113.778 115.700 0.018 0.000 2.697 119 S HA 0.193 4.674 4.470 0.018 0.000 0.289 119 S C -0.233 174.376 174.600 0.015 0.000 1.149 119 S CA -0.515 57.694 58.200 0.016 0.000 0.850 119 S CB 1.815 65.022 63.200 0.012 0.000 1.151 119 S HN -0.209 8.110 8.310 0.016 0.000 0.491 120 S N 0.431 116.139 115.700 0.013 0.000 2.427 120 S HA 0.193 4.670 4.470 0.012 0.000 0.224 120 S C 0.351 174.956 174.600 0.009 0.000 1.047 120 S CA 0.484 58.691 58.200 0.012 0.000 0.953 120 S CB 0.327 63.534 63.200 0.012 0.000 0.824 120 S HN 0.611 8.929 8.310 0.013 0.000 0.502 121 G N 0.000 108.805 108.800 0.008 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 121 G CA 0.000 45.104 45.100 0.007 0.000 0.502 121 G HN 0.000 8.295 8.290 0.009 0.000 0.925