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 2dnx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLR DFSSIIQTCS GNIQRISQAT AQIKNLMSQL GTKQDSSKLQ DATA SEQUENCE ENLQQLQHST NQLAKETNEL LKELGSLPLP LSTSEQRQQR LQKERLMNDF DATA SEQUENCE SAALNNFQAV QRRVSEKEKE SIARSGPSSG 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N -0.513 115.193 115.700 0.011 0.000 2.533 2 S HA 0.093 4.571 4.470 0.013 0.000 0.282 2 S C -0.519 174.085 174.600 0.007 0.000 1.304 2 S CA 0.878 59.084 58.200 0.010 0.000 1.063 2 S CB 0.441 63.647 63.200 0.009 0.000 0.881 2 S HN -0.099 8.217 8.310 0.010 0.000 0.493 3 S N 2.803 118.508 115.700 0.007 0.000 2.609 3 S HA 0.219 4.692 4.470 0.005 0.000 0.250 3 S C -1.051 173.552 174.600 0.005 0.000 1.112 3 S CA 0.016 58.219 58.200 0.005 0.000 1.102 3 S CB 0.888 64.091 63.200 0.005 0.000 1.124 3 S HN 0.162 8.478 8.310 0.009 0.000 0.460 4 G N 3.386 112.188 108.800 0.004 0.000 2.369 4 G HA2 0.161 4.123 3.960 0.003 0.000 0.295 4 G HA3 0.161 4.124 3.960 0.004 0.000 0.295 4 G C -2.418 172.484 174.900 0.003 0.000 1.298 4 G CA -0.871 44.231 45.100 0.004 0.000 0.940 4 G HN 0.342 8.634 8.290 0.004 0.000 0.536 5 S N -1.027 114.675 115.700 0.003 0.000 2.333 5 S HA 0.458 4.930 4.470 0.003 0.000 0.250 5 S C -0.455 174.147 174.600 0.002 0.000 0.959 5 S CA -0.146 58.055 58.200 0.002 0.000 1.037 5 S CB 1.950 65.151 63.200 0.002 0.000 1.215 5 S HN 0.662 8.974 8.310 0.003 0.000 0.410 6 S N 4.521 120.223 115.700 0.003 0.000 5.037 6 S HA 0.021 4.492 4.470 0.002 0.000 0.158 6 S C 0.947 175.548 174.600 0.003 0.000 1.095 6 S CA 0.166 58.367 58.200 0.002 0.000 1.338 6 S CB 0.457 63.658 63.200 0.002 0.000 1.762 6 S HN -0.059 8.253 8.310 0.003 0.000 0.498 7 G N 3.329 112.131 108.800 0.004 0.000 2.701 7 G HA2 -0.257 3.706 3.960 0.004 0.000 0.215 7 G HA3 -0.257 3.707 3.960 0.006 0.000 0.215 7 G C -0.477 174.426 174.900 0.004 0.000 1.297 7 G CA 0.666 45.769 45.100 0.005 0.000 0.807 7 G HN -0.062 8.230 8.290 0.004 0.000 0.608 8 Q N -1.594 118.208 119.800 0.004 0.000 2.401 8 Q HA -0.314 4.027 4.340 0.002 0.000 0.344 8 Q C -1.716 174.285 176.000 0.002 0.000 1.395 8 Q CA 0.141 55.945 55.803 0.002 0.000 0.889 8 Q CB -1.510 27.228 28.738 0.001 0.000 1.081 8 Q HN 0.024 8.297 8.270 0.006 0.000 0.325 9 L N -1.152 120.074 121.223 0.004 0.000 2.622 9 L HA 0.233 4.573 4.340 0.000 0.000 0.258 9 L C -0.995 175.877 176.870 0.003 0.000 0.996 9 L CA -0.866 53.977 54.840 0.004 0.000 0.858 9 L CB 3.348 45.412 42.059 0.007 0.000 1.449 9 L HN -0.114 8.119 8.230 0.005 0.000 0.411 10 R N 2.445 122.944 120.500 -0.001 0.000 4.113 10 R HA -0.058 4.273 4.340 -0.014 0.000 0.179 10 R C -1.176 175.129 176.300 0.008 0.000 1.781 10 R CA 0.177 56.272 56.100 -0.008 0.000 1.402 10 R CB -1.567 28.723 30.300 -0.017 0.000 1.375 10 R HN 0.347 8.616 8.270 -0.002 0.000 0.786 11 D N 1.589 122.003 120.400 0.023 0.000 2.313 11 D HA 0.083 4.765 4.640 0.070 0.000 0.247 11 D C 0.671 177.024 176.300 0.089 0.000 1.094 11 D CA 0.317 54.355 54.000 0.064 0.000 0.925 11 D CB 1.149 41.988 40.800 0.065 0.000 1.188 11 D HN 0.024 8.352 8.370 0.017 0.052 0.430 12 F N 3.806 123.748 119.950 -0.014 0.000 2.087 12 F HA -0.501 4.015 4.527 -0.019 0.000 0.299 12 F C 1.214 177.005 175.800 -0.015 0.000 1.100 12 F CA 4.306 62.296 58.000 -0.016 0.000 1.226 12 F CB 0.365 39.357 39.000 -0.013 0.000 0.983 12 F HN 0.429 8.894 8.300 0.275 0.000 0.479 13 S N -2.560 113.309 115.700 0.281 0.000 2.402 13 S HA -0.228 4.374 4.470 0.220 0.000 0.229 13 S C 2.160 176.787 174.600 0.045 0.000 1.021 13 S CA 3.869 62.170 58.200 0.169 0.000 0.974 13 S CB -0.371 62.910 63.200 0.136 0.000 0.800 13 S HN 0.278 8.757 8.310 0.279 -0.002 0.484 14 S N 2.464 118.181 115.700 0.028 0.000 2.387 14 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 14 S C 1.767 176.339 174.600 -0.047 0.000 1.026 14 S CA 3.554 61.751 58.200 -0.006 0.000 0.972 14 S CB -0.016 63.184 63.200 0.001 0.000 0.814 14 S HN -0.567 7.641 8.310 0.053 0.133 0.477 15 I N 2.559 123.078 120.570 -0.085 0.000 2.235 15 I HA -0.423 3.683 4.170 -0.106 0.000 0.241 15 I C 1.624 177.634 176.117 -0.178 0.000 1.085 15 I CA 4.015 65.231 61.300 -0.141 0.000 1.378 15 I CB -0.024 37.868 38.000 -0.181 0.000 1.076 15 I HN 0.578 8.544 8.210 -0.075 0.199 0.415 16 I N 0.051 120.472 120.570 -0.249 0.000 2.053 16 I HA -0.730 3.274 4.170 -0.278 0.000 0.236 16 I C 1.883 177.935 176.117 -0.109 0.000 1.038 16 I CA 4.696 65.860 61.300 -0.227 0.000 1.304 16 I CB -0.837 37.034 38.000 -0.216 0.000 1.023 16 I HN 0.547 8.456 8.210 -0.299 0.122 0.395 17 Q N -2.264 117.500 119.800 -0.061 0.000 2.118 17 Q HA -0.453 3.873 4.340 -0.022 0.000 0.211 17 Q C 2.757 178.731 176.000 -0.044 0.000 0.998 17 Q CA 3.440 59.223 55.803 -0.034 0.000 0.872 17 Q CB -0.378 28.350 28.738 -0.016 0.000 0.925 17 Q HN -0.348 7.894 8.270 -0.045 0.000 0.414 18 T N 1.354 115.873 114.554 -0.059 0.000 2.708 18 T HA -0.298 4.025 4.350 -0.045 0.000 0.266 18 T C 1.682 176.340 174.700 -0.070 0.000 1.037 18 T CA 4.583 66.647 62.100 -0.060 0.000 1.146 18 T CB -0.465 68.363 68.868 -0.066 0.000 0.865 18 T HN -0.664 7.465 8.240 -0.067 0.071 0.435 19 C N 1.600 120.841 119.300 -0.098 0.000 2.413 19 C HA -0.501 3.886 4.460 -0.122 0.000 0.277 19 C C 1.996 176.951 174.990 -0.058 0.000 1.228 19 C CA 5.835 64.787 59.018 -0.109 0.000 1.731 19 C CB -1.309 26.337 27.740 -0.156 0.000 2.042 19 C HN 0.796 8.758 8.230 -0.118 0.197 0.468 20 S N -0.381 115.291 115.700 -0.046 0.000 2.369 20 S HA -0.393 4.076 4.470 -0.002 0.000 0.225 20 S C 2.024 176.619 174.600 -0.008 0.000 1.043 20 S CA 3.892 62.083 58.200 -0.015 0.000 1.074 20 S CB -0.432 62.761 63.200 -0.012 0.000 0.962 20 S HN 0.594 8.758 8.310 -0.060 0.110 0.433 21 G N 0.403 109.193 108.800 -0.018 0.000 2.514 21 G HA2 -0.458 3.496 3.960 -0.011 0.000 0.217 21 G HA3 -0.458 3.490 3.960 -0.020 0.000 0.217 21 G C 1.157 176.048 174.900 -0.014 0.000 1.198 21 G CA 2.219 47.310 45.100 -0.016 0.000 0.780 21 G HN -0.014 8.260 8.290 -0.026 0.000 0.565 22 N N 2.315 121.003 118.700 -0.021 0.000 2.036 22 N HA -0.407 4.317 4.740 -0.027 0.000 0.199 22 N C 2.309 177.828 175.510 0.014 0.000 1.036 22 N CA 2.769 55.809 53.050 -0.015 0.000 0.870 22 N CB -0.499 37.972 38.487 -0.028 0.000 1.055 22 N HN -0.133 8.228 8.380 -0.032 0.000 0.436 23 I N 0.911 121.510 120.570 0.050 0.000 2.068 23 I HA -0.693 3.561 4.170 0.139 0.000 0.238 23 I C 1.642 177.771 176.117 0.020 0.000 1.046 23 I CA 4.617 65.965 61.300 0.081 0.000 1.306 23 I CB -0.385 37.675 38.000 0.099 0.000 1.023 23 I HN 0.073 8.307 8.210 0.039 0.000 0.399 24 Q N -1.542 118.263 119.800 0.008 0.000 2.012 24 Q HA -0.474 3.865 4.340 -0.002 0.000 0.211 24 Q C 2.757 178.746 176.000 -0.019 0.000 1.009 24 Q CA 3.542 59.343 55.803 -0.005 0.000 0.866 24 Q CB -0.575 28.160 28.738 -0.004 0.000 0.945 24 Q HN -0.368 7.909 8.270 0.012 0.000 0.414 25 R N -1.233 119.252 120.500 -0.026 0.000 2.115 25 R HA -0.355 3.964 4.340 -0.035 0.000 0.239 25 R C 2.810 179.065 176.300 -0.075 0.000 1.133 25 R CA 3.522 59.596 56.100 -0.043 0.000 0.935 25 R CB -0.322 29.950 30.300 -0.047 0.000 0.853 25 R HN -0.320 7.938 8.270 -0.020 0.000 0.433 26 I N -0.208 120.307 120.570 -0.093 0.000 2.143 26 I HA -0.566 3.439 4.170 -0.276 0.000 0.245 26 I C 2.444 178.480 176.117 -0.134 0.000 1.068 26 I CA 4.207 65.404 61.300 -0.172 0.000 1.326 26 I CB -0.370 37.549 38.000 -0.135 0.000 1.028 26 I HN 0.374 8.547 8.210 -0.061 0.000 0.412 27 S N -1.301 114.359 115.700 -0.066 0.000 2.402 27 S HA -0.372 4.083 4.470 -0.026 0.000 0.229 27 S C 2.294 176.882 174.600 -0.021 0.000 1.021 27 S CA 3.195 61.376 58.200 -0.033 0.000 0.974 27 S CB -0.141 63.048 63.200 -0.018 0.000 0.800 27 S HN 0.039 8.256 8.310 -0.048 0.064 0.484 28 Q N 1.212 120.995 119.800 -0.029 0.000 1.941 28 Q HA -0.274 4.062 4.340 -0.007 0.000 0.201 28 Q C 2.702 178.694 176.000 -0.013 0.000 0.982 28 Q CA 2.955 58.748 55.803 -0.017 0.000 0.839 28 Q CB 0.013 28.740 28.738 -0.019 0.000 0.904 28 Q HN 0.268 8.266 8.270 -0.038 0.249 0.427 29 A N 0.022 122.821 122.820 -0.035 0.000 1.927 29 A HA -0.342 3.977 4.320 -0.002 0.000 0.220 29 A C 2.024 179.623 177.584 0.025 0.000 1.185 29 A CA 3.343 55.367 52.037 -0.021 0.000 0.639 29 A CB -0.882 18.075 19.000 -0.073 0.000 0.820 29 A HN 0.670 8.685 8.150 -0.057 0.101 0.451 30 T N -0.339 114.229 114.554 0.024 0.000 2.849 30 T HA -0.349 4.133 4.350 0.220 0.000 0.270 30 T C 1.579 176.325 174.700 0.077 0.000 1.066 30 T CA 3.968 66.138 62.100 0.117 0.000 1.130 30 T CB -0.573 68.370 68.868 0.125 0.000 0.864 30 T HN -0.355 7.864 8.240 -0.035 0.000 0.481 31 A N 1.215 124.059 122.820 0.040 0.000 1.930 31 A HA -0.264 4.075 4.320 0.031 0.000 0.215 31 A C 1.653 179.255 177.584 0.030 0.000 1.176 31 A CA 2.885 54.940 52.037 0.029 0.000 0.632 31 A CB -0.742 18.268 19.000 0.016 0.000 0.819 31 A HN 0.467 8.460 8.150 0.024 0.171 0.445 32 Q N -0.040 119.777 119.800 0.030 0.000 2.124 32 Q HA -0.343 4.010 4.340 0.022 0.000 0.202 32 Q C 2.576 178.599 176.000 0.037 0.000 0.977 32 Q CA 3.519 59.339 55.803 0.029 0.000 0.850 32 Q CB -0.127 28.627 28.738 0.025 0.000 0.901 32 Q HN -0.184 8.007 8.270 0.027 0.095 0.429 33 I N -0.082 120.521 120.570 0.055 0.000 2.226 33 I HA -0.595 3.606 4.170 0.053 0.000 0.245 33 I C 1.810 177.950 176.117 0.040 0.000 1.100 33 I CA 4.821 66.156 61.300 0.059 0.000 1.374 33 I CB -0.192 37.866 38.000 0.097 0.000 1.057 33 I HN 0.289 8.539 8.210 0.068 0.000 0.413 34 K N -0.224 120.198 120.400 0.038 0.000 2.062 34 K HA -0.306 4.027 4.320 0.020 0.000 0.205 34 K C 2.306 178.917 176.600 0.019 0.000 1.051 34 K CA 3.442 59.743 56.287 0.025 0.000 0.941 34 K CB -0.210 32.304 32.500 0.024 0.000 0.719 34 K HN -0.651 7.544 8.250 0.046 0.082 0.440 35 N N 0.113 118.825 118.700 0.020 0.000 2.120 35 N HA -0.247 4.501 4.740 0.012 0.000 0.188 35 N C 2.480 177.999 175.510 0.014 0.000 1.024 35 N CA 3.462 56.521 53.050 0.015 0.000 0.852 35 N CB 0.326 38.822 38.487 0.014 0.000 1.003 35 N HN 0.201 8.413 8.380 0.023 0.182 0.424 36 L N -0.493 120.741 121.223 0.018 0.000 2.217 36 L HA -0.294 4.054 4.340 0.014 0.000 0.211 36 L C 1.565 178.444 176.870 0.014 0.000 1.107 36 L CA 2.278 57.128 54.840 0.017 0.000 0.783 36 L CB -0.173 41.899 42.059 0.021 0.000 0.919 36 L HN 0.727 8.834 8.230 0.022 0.137 0.442 37 M N 0.028 119.637 119.600 0.015 0.000 2.180 37 M HA -0.612 3.875 4.480 0.011 0.000 0.260 37 M C 2.250 178.554 176.300 0.007 0.000 1.071 37 M CA 4.201 59.508 55.300 0.011 0.000 1.096 37 M CB -0.279 32.327 32.600 0.010 0.000 1.276 37 M HN 0.102 8.173 8.290 0.018 0.230 0.426 38 S N -2.087 113.618 115.700 0.007 0.000 2.372 38 S HA -0.361 4.111 4.470 0.004 0.000 0.227 38 S C 2.180 176.783 174.600 0.005 0.000 1.044 38 S CA 3.026 61.229 58.200 0.005 0.000 1.050 38 S CB -0.463 62.740 63.200 0.005 0.000 0.901 38 S HN -0.562 7.752 8.310 0.008 0.000 0.447 39 Q N -0.131 119.673 119.800 0.006 0.000 2.082 39 Q HA -0.403 3.940 4.340 0.005 0.000 0.211 39 Q C 1.912 177.915 176.000 0.005 0.000 1.002 39 Q CA 3.115 58.922 55.803 0.006 0.000 0.868 39 Q CB 0.095 28.838 28.738 0.007 0.000 0.931 39 Q HN -0.640 7.634 8.270 0.008 0.000 0.414 40 L N -3.400 117.826 121.223 0.006 0.000 2.046 40 L HA -0.212 4.130 4.340 0.004 0.000 0.208 40 L C 2.006 178.878 176.870 0.003 0.000 1.077 40 L CA 2.346 57.189 54.840 0.004 0.000 0.747 40 L CB -0.205 41.857 42.059 0.005 0.000 0.896 40 L HN -0.574 7.587 8.230 0.007 0.073 0.432 41 G N -3.518 105.284 108.800 0.003 0.000 2.909 41 G HA2 -0.079 3.881 3.960 0.001 0.000 0.269 41 G HA3 -0.079 3.859 3.960 0.001 0.022 0.269 41 G C -0.503 174.398 174.900 0.001 0.000 0.726 41 G CA 0.301 45.402 45.100 0.001 0.000 2.082 41 G HN -0.625 7.569 8.290 0.003 0.098 0.588 42 T N -1.113 113.442 114.554 0.001 0.000 3.823 42 T HA 0.122 4.473 4.350 0.001 0.000 0.261 42 T C 0.170 174.870 174.700 0.001 0.000 0.983 42 T CA -1.119 60.982 62.100 0.001 0.000 1.151 42 T CB 0.724 69.593 68.868 0.002 0.000 1.062 42 T HN 0.077 8.270 8.240 0.001 0.048 0.542 43 K N -0.864 119.537 120.400 0.001 0.000 8.070 43 K HA -0.320 4.000 4.320 -0.000 0.000 0.487 43 K C -0.800 175.800 176.600 0.000 0.000 0.363 43 K CA 2.277 58.564 56.287 0.000 0.000 1.957 43 K CB -0.977 31.523 32.500 0.000 0.000 0.676 43 K HN 0.401 8.651 8.250 0.000 0.000 0.908 44 Q N -0.547 119.254 119.800 0.001 0.000 2.207 44 Q HA 0.264 4.604 4.340 0.001 0.000 0.237 44 Q C -1.935 174.066 176.000 0.001 0.000 0.998 44 Q CA -0.527 55.276 55.803 0.001 0.000 0.951 44 Q CB 2.646 31.384 28.738 0.001 0.000 1.213 44 Q HN 0.024 8.222 8.270 0.001 0.072 0.499 45 D N -3.280 117.121 120.400 0.001 0.000 2.559 45 D HA 0.199 4.841 4.640 0.003 0.000 0.250 45 D C -1.240 175.062 176.300 0.002 0.000 1.135 45 D CA -1.354 52.647 54.000 0.002 0.000 0.955 45 D CB 2.775 43.576 40.800 0.002 0.000 1.442 45 D HN -0.040 8.331 8.370 0.001 0.000 0.471 46 S N -1.166 114.535 115.700 0.003 0.000 2.575 46 S HA 0.245 4.716 4.470 0.003 0.000 0.278 46 S C 0.675 175.277 174.600 0.004 0.000 1.139 46 S CA -1.184 57.018 58.200 0.003 0.000 0.954 46 S CB 2.142 65.344 63.200 0.004 0.000 1.054 46 S HN 0.022 8.335 8.310 0.004 0.000 0.483 47 S N 6.576 122.278 115.700 0.003 0.000 2.419 47 S HA -0.301 4.171 4.470 0.004 0.000 0.233 47 S C 1.463 176.066 174.600 0.005 0.000 1.016 47 S CA 3.428 61.630 58.200 0.003 0.000 0.974 47 S CB -0.035 63.166 63.200 0.002 0.000 0.786 47 S HN 0.737 9.048 8.310 0.002 0.000 0.492 48 K N -0.175 120.228 120.400 0.004 0.000 2.211 48 K HA -0.183 4.140 4.320 0.005 0.000 0.204 48 K C 2.224 178.829 176.600 0.008 0.000 1.047 48 K CA 2.450 58.740 56.287 0.005 0.000 0.935 48 K CB -0.554 31.948 32.500 0.005 0.000 0.728 48 K HN 0.266 8.499 8.250 0.004 0.019 0.452 49 L N -1.783 119.445 121.223 0.008 0.000 2.116 49 L HA -0.182 4.165 4.340 0.013 0.000 0.200 49 L C 1.680 178.559 176.870 0.014 0.000 1.084 49 L CA 2.385 57.232 54.840 0.011 0.000 0.766 49 L CB -0.700 41.365 42.059 0.010 0.000 0.930 49 L HN -0.246 7.838 8.230 0.007 0.151 0.453 50 Q N -0.881 118.926 119.800 0.011 0.000 2.182 50 Q HA -0.511 3.837 4.340 0.014 0.000 0.213 50 Q C 2.733 178.742 176.000 0.016 0.000 1.000 50 Q CA 3.500 59.310 55.803 0.012 0.000 0.889 50 Q CB -0.419 28.324 28.738 0.008 0.000 0.932 50 Q HN -0.300 7.975 8.270 0.009 0.000 0.415 51 E N -2.086 118.121 120.200 0.013 0.000 2.047 51 E HA -0.318 4.038 4.350 0.011 0.000 0.191 51 E C 2.133 178.745 176.600 0.020 0.000 0.987 51 E CA 3.296 59.704 56.400 0.012 0.000 0.799 51 E CB -0.119 29.584 29.700 0.006 0.000 0.752 51 E HN 0.027 8.389 8.360 0.010 0.003 0.449 52 N N 0.298 119.011 118.700 0.021 0.000 2.061 52 N HA -0.262 4.493 4.740 0.024 0.000 0.193 52 N C 2.544 178.077 175.510 0.039 0.000 1.030 52 N CA 2.830 55.895 53.050 0.026 0.000 0.856 52 N CB -0.583 37.917 38.487 0.022 0.000 1.023 52 N HN -0.649 7.655 8.380 0.017 0.086 0.424 53 L N -0.872 120.375 121.223 0.040 0.000 1.951 53 L HA -0.602 3.775 4.340 0.061 0.000 0.222 53 L C 2.107 179.024 176.870 0.078 0.000 1.078 53 L CA 3.715 58.588 54.840 0.056 0.000 0.778 53 L CB -0.677 41.408 42.059 0.044 0.000 0.893 53 L HN 0.318 8.567 8.230 0.031 0.000 0.436 54 Q N -2.366 117.474 119.800 0.067 0.000 2.012 54 Q HA -0.544 3.860 4.340 0.105 0.000 0.211 54 Q C 2.681 178.747 176.000 0.109 0.000 1.009 54 Q CA 3.240 59.094 55.803 0.085 0.000 0.866 54 Q CB -0.497 28.270 28.738 0.049 0.000 0.945 54 Q HN -0.548 7.751 8.270 0.048 0.000 0.414 55 Q N -0.950 118.893 119.800 0.073 0.000 2.118 55 Q HA -0.348 4.042 4.340 0.083 0.000 0.211 55 Q C 2.838 178.894 176.000 0.093 0.000 0.998 55 Q CA 3.337 59.185 55.803 0.075 0.000 0.872 55 Q CB -0.111 28.652 28.738 0.042 0.000 0.925 55 Q HN -0.153 8.147 8.270 0.049 0.000 0.414 56 L N -2.279 118.991 121.223 0.079 0.000 2.093 56 L HA -0.382 3.981 4.340 0.038 0.000 0.208 56 L C 2.405 179.327 176.870 0.087 0.000 1.085 56 L CA 3.272 58.150 54.840 0.064 0.000 0.755 56 L CB -0.298 41.796 42.059 0.058 0.000 0.904 56 L HN 0.496 8.581 8.230 0.072 0.188 0.435 57 Q N -0.960 118.944 119.800 0.174 0.000 1.941 57 Q HA -0.427 4.176 4.340 0.438 0.000 0.201 57 Q C 2.237 178.381 176.000 0.241 0.000 0.982 57 Q CA 3.529 59.523 55.803 0.318 0.000 0.839 57 Q CB -0.074 28.856 28.738 0.320 0.000 0.904 57 Q HN 0.629 8.763 8.270 0.159 0.232 0.427 58 H N 0.509 119.653 119.070 0.123 0.000 2.267 58 H HA -0.424 4.198 4.556 0.110 0.000 0.291 58 H C 2.164 177.508 175.328 0.027 0.000 1.094 58 H CA 3.554 59.650 56.048 0.080 0.000 1.227 58 H CB 0.004 29.798 29.762 0.053 0.000 1.351 58 H HN 0.338 8.696 8.280 0.300 0.102 0.483 59 S N -2.457 113.298 115.700 0.091 0.000 2.401 59 S HA -0.513 3.967 4.470 0.017 0.000 0.236 59 S C 2.242 176.771 174.600 -0.119 0.000 1.058 59 S CA 3.814 62.010 58.200 -0.007 0.000 1.151 59 S CB -0.164 63.044 63.200 0.013 0.000 1.049 59 S HN -0.201 8.218 8.310 0.182 0.000 0.432 60 T N 3.539 117.983 114.554 -0.182 0.000 2.699 60 T HA -0.500 3.695 4.350 -0.259 0.000 0.268 60 T C 1.700 176.200 174.700 -0.333 0.000 1.036 60 T CA 5.407 67.295 62.100 -0.353 0.000 1.147 60 T CB -0.105 68.349 68.868 -0.690 0.000 0.862 60 T HN -0.470 7.686 8.240 -0.141 0.000 0.446 61 N N 0.933 119.482 118.700 -0.251 0.000 2.023 61 N HA -0.411 4.335 4.740 0.010 0.000 0.200 61 N C 2.264 177.698 175.510 -0.126 0.000 1.048 61 N CA 3.378 56.369 53.050 -0.098 0.000 0.872 61 N CB -0.190 38.250 38.487 -0.078 0.000 1.070 61 N HN 0.131 8.213 8.380 -0.182 0.189 0.441 62 Q N -0.423 119.250 119.800 -0.212 0.000 2.045 62 Q HA -0.420 3.843 4.340 -0.128 0.000 0.206 62 Q C 2.570 178.515 176.000 -0.092 0.000 0.991 62 Q CA 3.104 58.815 55.803 -0.153 0.000 0.851 62 Q CB -0.074 28.563 28.738 -0.169 0.000 0.911 62 Q HN -0.285 7.789 8.270 -0.328 0.000 0.418 63 L N -1.094 120.070 121.223 -0.098 0.000 2.054 63 L HA -0.493 3.809 4.340 -0.063 0.000 0.220 63 L C 2.139 178.988 176.870 -0.035 0.000 1.081 63 L CA 3.106 57.904 54.840 -0.070 0.000 0.780 63 L CB -0.382 41.626 42.059 -0.084 0.000 0.893 63 L HN 0.179 8.335 8.230 -0.122 0.000 0.438 64 A N -2.122 120.698 122.820 0.000 0.000 1.873 64 A HA -0.280 4.185 4.320 0.242 0.000 0.215 64 A C 1.800 179.408 177.584 0.039 0.000 1.186 64 A CA 2.799 54.919 52.037 0.138 0.000 0.616 64 A CB -0.671 18.454 19.000 0.209 0.000 0.823 64 A HN 0.356 8.389 8.150 -0.050 0.087 0.442 65 K N -1.296 119.108 120.400 0.007 0.000 2.089 65 K HA -0.428 3.895 4.320 0.006 0.000 0.210 65 K C 2.857 179.423 176.600 -0.057 0.000 1.048 65 K CA 3.847 60.124 56.287 -0.017 0.000 0.926 65 K CB -0.305 32.179 32.500 -0.027 0.000 0.714 65 K HN -0.197 7.972 8.250 -0.007 0.077 0.448 66 E N -1.798 118.360 120.200 -0.070 0.000 2.028 66 E HA -0.266 4.037 4.350 -0.078 0.000 0.190 66 E C 2.147 178.658 176.600 -0.148 0.000 0.984 66 E CA 3.174 59.520 56.400 -0.091 0.000 0.800 66 E CB -0.119 29.535 29.700 -0.077 0.000 0.758 66 E HN 0.012 8.244 8.360 -0.061 0.091 0.448 67 T N 2.237 116.675 114.554 -0.194 0.000 2.592 67 T HA -0.427 3.751 4.350 -0.288 0.000 0.267 67 T C 2.179 176.615 174.700 -0.440 0.000 1.060 67 T CA 4.872 66.757 62.100 -0.359 0.000 1.167 67 T CB -0.866 67.699 68.868 -0.505 0.000 0.863 67 T HN 0.047 8.151 8.240 -0.139 0.053 0.431 68 N N 1.192 119.640 118.700 -0.420 0.000 2.104 68 N HA -0.330 4.164 4.740 -0.410 0.000 0.190 68 N C 2.303 177.703 175.510 -0.182 0.000 1.024 68 N CA 3.604 56.475 53.050 -0.299 0.000 0.853 68 N CB -0.099 38.310 38.487 -0.130 0.000 1.008 68 N HN 0.151 8.325 8.380 -0.342 0.000 0.424 69 E N 0.343 120.457 120.200 -0.143 0.000 2.077 69 E HA -0.326 3.975 4.350 -0.080 0.000 0.193 69 E C 2.463 178.995 176.600 -0.113 0.000 0.989 69 E CA 3.126 59.466 56.400 -0.101 0.000 0.800 69 E CB 0.100 29.754 29.700 -0.078 0.000 0.746 69 E HN -0.667 7.514 8.360 -0.141 0.095 0.452 70 L N -0.115 121.021 121.223 -0.145 0.000 2.005 70 L HA -0.353 3.916 4.340 -0.118 0.000 0.207 70 L C 2.163 178.934 176.870 -0.164 0.000 1.072 70 L CA 3.249 58.000 54.840 -0.149 0.000 0.744 70 L CB -0.084 41.877 42.059 -0.164 0.000 0.895 70 L HN 0.620 8.558 8.230 -0.166 0.193 0.433 71 L N -3.995 117.105 121.223 -0.205 0.000 2.270 71 L HA -0.460 3.763 4.340 -0.195 0.000 0.217 71 L C 2.253 179.050 176.870 -0.122 0.000 1.107 71 L CA 3.270 57.997 54.840 -0.188 0.000 0.772 71 L CB -0.853 41.064 42.059 -0.237 0.000 0.902 71 L HN 0.717 8.676 8.230 -0.253 0.119 0.439 72 K N -2.400 117.937 120.400 -0.106 0.000 2.128 72 K HA -0.234 4.055 4.320 -0.052 0.000 0.202 72 K C 2.070 178.638 176.600 -0.053 0.000 1.050 72 K CA 2.987 59.235 56.287 -0.065 0.000 0.966 72 K CB -0.064 32.402 32.500 -0.056 0.000 0.759 72 K HN -0.773 7.232 8.250 -0.122 0.171 0.454 73 E N 0.718 120.878 120.200 -0.066 0.000 2.274 73 E HA -0.245 4.085 4.350 -0.033 0.000 0.194 73 E C 2.087 178.659 176.600 -0.047 0.000 0.996 73 E CA 2.433 58.803 56.400 -0.050 0.000 0.840 73 E CB -0.304 29.362 29.700 -0.055 0.000 0.772 73 E HN -0.326 7.887 8.360 -0.084 0.096 0.491 74 L N 0.771 121.944 121.223 -0.083 0.000 1.948 74 L HA -0.354 3.925 4.340 -0.102 0.000 0.212 74 L C 2.372 179.252 176.870 0.016 0.000 1.074 74 L CA 2.498 57.279 54.840 -0.099 0.000 0.753 74 L CB -0.058 41.861 42.059 -0.235 0.000 0.888 74 L HN 0.675 8.620 8.230 -0.107 0.221 0.432 75 G N -3.717 105.090 108.800 0.012 0.000 2.462 75 G HA2 -0.405 3.614 3.960 0.098 0.000 0.220 75 G HA3 -0.405 3.574 3.960 0.031 0.000 0.220 75 G C 0.581 175.506 174.900 0.042 0.000 1.121 75 G CA 1.720 46.850 45.100 0.050 0.000 0.758 75 G HN -0.513 7.761 8.290 -0.026 0.000 0.559 76 S N -0.500 115.213 115.700 0.021 0.000 2.368 76 S HA -0.193 4.286 4.470 0.015 0.000 0.225 76 S C 0.877 175.496 174.600 0.031 0.000 1.030 76 S CA 1.723 59.934 58.200 0.017 0.000 0.999 76 S CB 0.266 63.467 63.200 0.002 0.000 0.844 76 S HN -0.697 7.487 8.310 0.004 0.128 0.459 77 L N 1.436 122.689 121.223 0.050 0.000 2.517 77 L HA -0.202 4.165 4.340 0.045 0.000 0.294 77 L C -1.915 174.987 176.870 0.054 0.000 1.264 77 L CA -0.344 54.535 54.840 0.064 0.000 0.839 77 L CB -0.768 41.362 42.059 0.118 0.000 1.098 77 L HN -0.626 7.532 8.230 0.052 0.103 0.525 78 P HA 0.001 4.432 4.420 0.019 0.000 0.286 78 P C -1.461 175.846 177.300 0.012 0.000 1.293 78 P CA -0.543 62.569 63.100 0.020 0.000 0.770 78 P CB 0.552 32.260 31.700 0.012 0.000 1.206 79 L N -1.766 119.455 121.223 -0.003 0.000 2.342 79 L HA 0.288 4.607 4.340 -0.035 0.000 0.271 79 L C -1.090 175.763 176.870 -0.029 0.000 1.008 79 L CA -2.513 52.314 54.840 -0.022 0.000 0.818 79 L CB 0.279 42.328 42.059 -0.017 0.000 1.296 79 L HN -0.111 8.118 8.230 -0.002 0.000 0.427 80 P HA 0.121 4.521 4.420 -0.035 0.000 0.276 80 P C -0.899 176.381 177.300 -0.033 0.000 1.261 80 P CA -1.044 62.030 63.100 -0.043 0.000 0.800 80 P CB 0.718 32.381 31.700 -0.062 0.000 1.066 81 L N -3.166 118.041 121.223 -0.027 0.000 2.141 81 L HA -0.130 4.199 4.340 -0.018 0.000 0.209 81 L C 0.465 177.321 176.870 -0.023 0.000 1.094 81 L CA 1.384 56.211 54.840 -0.021 0.000 0.763 81 L CB -0.314 41.735 42.059 -0.017 0.000 0.908 81 L HN 0.065 8.279 8.230 -0.027 0.000 0.437 82 S N -2.006 113.676 115.700 -0.029 0.000 2.545 82 S HA 0.103 4.559 4.470 -0.024 0.000 0.275 82 S C 1.020 175.600 174.600 -0.034 0.000 1.299 82 S CA 0.175 58.357 58.200 -0.030 0.000 1.048 82 S CB 0.995 64.176 63.200 -0.032 0.000 0.938 82 S HN -0.461 7.819 8.310 -0.033 0.010 0.496 83 T N 6.058 120.595 114.554 -0.028 0.000 3.055 83 T HA -0.101 4.231 4.350 -0.030 0.000 0.265 83 T C 1.177 175.857 174.700 -0.033 0.000 1.111 83 T CA 3.385 65.469 62.100 -0.028 0.000 1.118 83 T CB 0.197 69.053 68.868 -0.019 0.000 0.909 83 T HN 0.463 8.689 8.240 -0.023 0.000 0.501 84 S N 1.210 116.889 115.700 -0.034 0.000 2.368 84 S HA -0.214 4.238 4.470 -0.030 0.000 0.224 84 S C 1.850 176.418 174.600 -0.053 0.000 1.029 84 S CA 3.279 61.458 58.200 -0.036 0.000 0.988 84 S CB -0.429 62.752 63.200 -0.031 0.000 0.838 84 S HN -0.042 8.219 8.310 -0.031 0.031 0.462 85 E N 0.396 120.556 120.200 -0.067 0.000 2.285 85 E HA -0.143 4.143 4.350 -0.107 0.000 0.194 85 E C 2.323 178.846 176.600 -0.127 0.000 0.997 85 E CA 2.008 58.346 56.400 -0.104 0.000 0.845 85 E CB -0.760 28.875 29.700 -0.108 0.000 0.782 85 E HN -0.091 8.234 8.360 -0.058 0.000 0.491 86 Q N 0.272 120.019 119.800 -0.087 0.000 2.020 86 Q HA -0.341 3.941 4.340 -0.096 0.000 0.202 86 Q C 2.297 178.258 176.000 -0.065 0.000 0.982 86 Q CA 3.489 59.246 55.803 -0.076 0.000 0.838 86 Q CB -0.191 28.521 28.738 -0.045 0.000 0.899 86 Q HN -0.561 7.526 8.270 -0.066 0.144 0.423 87 R N -0.435 120.036 120.500 -0.047 0.000 2.070 87 R HA -0.359 3.971 4.340 -0.016 0.000 0.233 87 R C 2.564 178.843 176.300 -0.034 0.000 1.137 87 R CA 3.781 59.864 56.100 -0.028 0.000 0.945 87 R CB -0.196 30.092 30.300 -0.019 0.000 0.845 87 R HN -0.413 7.831 8.270 -0.044 0.000 0.430 88 Q N -2.946 116.821 119.800 -0.055 0.000 2.248 88 Q HA -0.344 3.982 4.340 -0.023 0.000 0.208 88 Q C 2.659 178.607 176.000 -0.087 0.000 0.984 88 Q CA 2.921 58.689 55.803 -0.059 0.000 0.875 88 Q CB -0.871 27.822 28.738 -0.076 0.000 0.910 88 Q HN -0.410 7.824 8.270 -0.059 0.000 0.433 89 Q N -0.470 119.225 119.800 -0.174 0.000 1.946 89 Q HA -0.379 3.594 4.340 -0.611 0.000 0.199 89 Q C 2.157 178.209 176.000 0.086 0.000 0.979 89 Q CA 3.579 59.201 55.803 -0.302 0.000 0.834 89 Q CB 0.081 28.563 28.738 -0.426 0.000 0.899 89 Q HN -0.327 7.710 8.270 -0.160 0.137 0.431 90 R N -0.403 120.133 120.500 0.060 0.000 2.105 90 R HA -0.331 4.100 4.340 0.152 0.000 0.239 90 R C 2.614 178.971 176.300 0.095 0.000 1.135 90 R CA 3.215 59.374 56.100 0.099 0.000 0.967 90 R CB -0.583 29.748 30.300 0.051 0.000 0.861 90 R HN -0.383 7.886 8.270 -0.001 0.000 0.442 91 L N -0.668 120.593 121.223 0.064 0.000 2.013 91 L HA -0.449 3.920 4.340 0.048 0.000 0.212 91 L C 2.464 179.385 176.870 0.085 0.000 1.073 91 L CA 3.095 57.969 54.840 0.057 0.000 0.753 91 L CB -0.694 41.384 42.059 0.033 0.000 0.890 91 L HN 0.930 9.056 8.230 0.036 0.126 0.432 92 Q N -2.157 117.723 119.800 0.133 0.000 2.020 92 Q HA -0.367 4.041 4.340 0.114 0.000 0.202 92 Q C 2.534 178.615 176.000 0.135 0.000 0.982 92 Q CA 3.113 59.017 55.803 0.169 0.000 0.838 92 Q CB -0.532 28.392 28.738 0.310 0.000 0.899 92 Q HN -0.539 7.734 8.270 0.138 0.080 0.423 93 K N 0.134 120.639 120.400 0.175 0.000 2.032 93 K HA -0.421 3.894 4.320 -0.008 0.000 0.209 93 K C 2.225 178.855 176.600 0.051 0.000 1.048 93 K CA 3.421 59.749 56.287 0.069 0.000 0.927 93 K CB -0.142 32.410 32.500 0.088 0.000 0.712 93 K HN -0.204 8.223 8.250 0.294 0.000 0.441 94 E N -1.576 118.664 120.200 0.066 0.000 2.065 94 E HA -0.413 3.965 4.350 0.047 0.000 0.201 94 E C 2.816 179.446 176.600 0.050 0.000 1.016 94 E CA 3.404 59.836 56.400 0.052 0.000 0.818 94 E CB -0.514 29.215 29.700 0.048 0.000 0.749 94 E HN 0.514 8.803 8.360 0.084 0.121 0.453 95 R N -1.555 118.976 120.500 0.051 0.000 2.073 95 R HA -0.243 4.124 4.340 0.045 0.000 0.234 95 R C 2.467 178.798 176.300 0.052 0.000 1.134 95 R CA 2.754 58.883 56.100 0.048 0.000 0.952 95 R CB -0.120 30.207 30.300 0.046 0.000 0.850 95 R HN -0.580 7.725 8.270 0.058 0.000 0.433 96 L N 0.643 121.892 121.223 0.042 0.000 1.978 96 L HA -0.489 3.875 4.340 0.041 0.000 0.218 96 L C 2.466 179.385 176.870 0.083 0.000 1.075 96 L CA 3.646 58.506 54.840 0.034 0.000 0.767 96 L CB -0.423 41.618 42.059 -0.029 0.000 0.890 96 L HN 0.347 8.540 8.230 0.038 0.060 0.434 97 M N -3.113 116.528 119.600 0.068 0.000 2.089 97 M HA -0.521 4.045 4.480 0.144 0.000 0.257 97 M C 2.725 179.131 176.300 0.178 0.000 1.071 97 M CA 2.598 57.973 55.300 0.126 0.000 1.096 97 M CB -1.691 30.956 32.600 0.078 0.000 1.330 97 M HN 0.461 8.774 8.290 0.038 0.000 0.403 98 N N 0.369 119.132 118.700 0.105 0.000 2.028 98 N HA -0.372 4.410 4.740 0.070 0.000 0.194 98 N C 2.016 177.570 175.510 0.074 0.000 1.050 98 N CA 3.742 56.837 53.050 0.075 0.000 0.848 98 N CB 0.045 38.562 38.487 0.049 0.000 1.038 98 N HN -0.497 7.861 8.380 0.080 0.069 0.423 99 D N 0.437 120.883 120.400 0.077 0.000 2.160 99 D HA -0.373 4.290 4.640 0.038 0.000 0.189 99 D C 2.192 178.544 176.300 0.086 0.000 1.003 99 D CA 3.651 57.691 54.000 0.067 0.000 0.846 99 D CB -0.278 40.563 40.800 0.069 0.000 0.949 99 D HN 0.380 8.681 8.370 0.073 0.113 0.446 100 F N -0.173 119.770 119.950 -0.013 0.000 2.115 100 F HA -0.487 4.026 4.527 -0.023 0.000 0.300 100 F C 1.358 177.156 175.800 -0.004 0.000 1.092 100 F CA 3.111 61.101 58.000 -0.016 0.000 1.245 100 F CB -0.112 38.875 39.000 -0.022 0.000 0.995 100 F HN 0.508 8.858 8.300 0.271 0.113 0.481 101 S N 1.116 116.715 115.700 -0.169 0.000 2.351 101 S HA -0.520 3.642 4.470 -0.513 0.000 0.220 101 S C 1.707 176.184 174.600 -0.204 0.000 1.035 101 S CA 4.012 62.055 58.200 -0.263 0.000 1.031 101 S CB -0.069 63.096 63.200 -0.058 0.000 0.928 101 S HN -0.142 8.133 8.310 0.094 0.092 0.433 102 A N 0.379 123.142 122.820 -0.095 0.000 1.971 102 A HA -0.383 3.904 4.320 -0.054 0.000 0.222 102 A C 2.000 179.535 177.584 -0.082 0.000 1.182 102 A CA 2.871 54.870 52.037 -0.064 0.000 0.649 102 A CB -0.991 17.994 19.000 -0.026 0.000 0.818 102 A HN 0.116 8.237 8.150 -0.049 0.000 0.458 103 A N -1.930 120.818 122.820 -0.120 0.000 1.898 103 A HA -0.191 4.093 4.320 -0.060 0.000 0.214 103 A C 1.447 178.939 177.584 -0.153 0.000 1.183 103 A CA 2.208 54.177 52.037 -0.113 0.000 0.622 103 A CB -0.232 18.713 19.000 -0.091 0.000 0.824 103 A HN -0.351 7.607 8.150 -0.134 0.112 0.444 104 L N 0.143 121.168 121.223 -0.330 0.000 1.955 104 L HA -0.471 3.742 4.340 -0.211 0.000 0.213 104 L C 1.462 178.282 176.870 -0.083 0.000 1.072 104 L CA 3.457 58.119 54.840 -0.296 0.000 0.755 104 L CB -0.456 41.248 42.059 -0.592 0.000 0.888 104 L HN 0.289 8.020 8.230 -0.489 0.206 0.432 105 N N -1.463 117.174 118.700 -0.106 0.000 2.069 105 N HA -0.528 4.182 4.740 -0.050 0.000 0.196 105 N C 1.987 177.489 175.510 -0.013 0.000 1.024 105 N CA 3.421 56.440 53.050 -0.052 0.000 0.869 105 N CB -0.548 37.909 38.487 -0.051 0.000 1.035 105 N HN 0.253 8.440 8.380 -0.155 0.100 0.434 106 N N -0.236 118.462 118.700 -0.002 0.000 2.021 106 N HA -0.366 4.381 4.740 0.013 0.000 0.198 106 N C 2.257 177.823 175.510 0.093 0.000 1.041 106 N CA 3.218 56.287 53.050 0.031 0.000 0.862 106 N CB -0.334 38.171 38.487 0.029 0.000 1.048 106 N HN -0.743 7.557 8.380 -0.029 0.062 0.427 107 F N 0.849 120.759 119.950 -0.067 0.000 2.120 107 F HA -0.287 4.217 4.527 -0.037 0.000 0.300 107 F C 2.423 178.197 175.800 -0.043 0.000 1.095 107 F CA 2.377 60.346 58.000 -0.052 0.000 1.249 107 F CB -0.344 38.618 39.000 -0.063 0.000 0.995 107 F HN -0.384 8.040 8.300 0.206 0.000 0.480 108 Q N -0.958 118.809 119.800 -0.056 0.000 1.948 108 Q HA -0.524 3.654 4.340 -0.269 0.000 0.205 108 Q C 2.199 178.121 176.000 -0.131 0.000 0.992 108 Q CA 3.543 59.256 55.803 -0.150 0.000 0.849 108 Q CB -0.149 28.544 28.738 -0.076 0.000 0.918 108 Q HN 0.020 8.237 8.270 0.047 0.082 0.421 109 A N -1.251 121.528 122.820 -0.068 0.000 2.042 109 A HA -0.284 4.003 4.320 -0.055 0.000 0.222 109 A C 2.517 180.065 177.584 -0.060 0.000 1.167 109 A CA 3.088 55.093 52.037 -0.052 0.000 0.649 109 A CB -0.901 18.082 19.000 -0.028 0.000 0.809 109 A HN 0.342 8.466 8.150 -0.044 0.000 0.457 110 V N -1.142 118.730 119.914 -0.071 0.000 2.446 110 V HA -0.378 3.720 4.120 -0.037 0.000 0.244 110 V C 1.699 177.710 176.094 -0.139 0.000 1.039 110 V CA 3.573 65.834 62.300 -0.066 0.000 1.045 110 V CB -0.447 31.381 31.823 0.007 0.000 0.681 110 V HN -0.261 7.726 8.190 -0.069 0.161 0.459 111 Q N 0.715 120.352 119.800 -0.272 0.000 2.135 111 Q HA -0.427 3.725 4.340 -0.314 0.000 0.204 111 Q C 2.086 177.986 176.000 -0.166 0.000 0.981 111 Q CA 3.606 59.224 55.803 -0.309 0.000 0.856 111 Q CB -0.604 27.867 28.738 -0.445 0.000 0.902 111 Q HN 0.632 8.488 8.270 -0.334 0.214 0.425 112 R N 0.741 121.164 120.500 -0.129 0.000 2.070 112 R HA -0.263 4.028 4.340 -0.082 0.000 0.232 112 R C 2.300 178.563 176.300 -0.062 0.000 1.138 112 R CA 2.964 59.014 56.100 -0.083 0.000 0.936 112 R CB -0.452 29.809 30.300 -0.066 0.000 0.839 112 R HN 0.127 8.312 8.270 -0.135 0.004 0.429 113 R N -1.589 118.878 120.500 -0.055 0.000 2.113 113 R HA -0.342 3.979 4.340 -0.031 0.000 0.244 113 R C 2.505 178.784 176.300 -0.036 0.000 1.142 113 R CA 3.563 59.641 56.100 -0.038 0.000 0.953 113 R CB -0.344 29.939 30.300 -0.029 0.000 0.860 113 R HN -0.742 7.492 8.270 -0.060 0.000 0.438 114 V N -1.124 118.762 119.914 -0.047 0.000 2.233 114 V HA -0.435 3.670 4.120 -0.024 0.000 0.247 114 V C 1.666 177.739 176.094 -0.036 0.000 1.050 114 V CA 3.347 65.624 62.300 -0.038 0.000 1.010 114 V CB -0.656 31.138 31.823 -0.048 0.000 0.637 114 V HN 0.184 8.339 8.190 -0.064 -0.004 0.444 115 S N -0.445 115.225 115.700 -0.050 0.000 2.392 115 S HA -0.486 3.963 4.470 -0.035 0.000 0.232 115 S C 2.367 176.950 174.600 -0.029 0.000 1.041 115 S CA 3.488 61.664 58.200 -0.041 0.000 1.026 115 S CB -0.445 62.725 63.200 -0.050 0.000 0.845 115 S HN 0.190 8.350 8.310 -0.069 0.108 0.465 116 E N 1.770 121.952 120.200 -0.030 0.000 2.058 116 E HA -0.348 3.990 4.350 -0.021 0.000 0.194 116 E C 2.098 178.688 176.600 -0.017 0.000 0.997 116 E CA 3.113 59.500 56.400 -0.022 0.000 0.801 116 E CB -0.123 29.564 29.700 -0.022 0.000 0.746 116 E HN 0.083 8.326 8.360 -0.036 0.095 0.450 117 K N -2.663 117.728 120.400 -0.016 0.000 2.103 117 K HA -0.264 4.050 4.320 -0.010 0.000 0.207 117 K C 2.855 179.449 176.600 -0.010 0.000 1.048 117 K CA 2.855 59.136 56.287 -0.011 0.000 0.930 117 K CB -0.401 32.094 32.500 -0.009 0.000 0.716 117 K HN -0.421 7.735 8.250 -0.019 0.083 0.444 118 E N -1.903 118.290 120.200 -0.012 0.000 2.371 118 E HA -0.127 4.219 4.350 -0.008 0.000 0.194 118 E C 2.194 178.788 176.600 -0.010 0.000 1.012 118 E CA 1.967 58.361 56.400 -0.010 0.000 0.860 118 E CB -0.223 29.471 29.700 -0.011 0.000 0.811 118 E HN -0.329 7.917 8.360 -0.016 0.104 0.502 119 K N 0.844 121.236 120.400 -0.013 0.000 2.062 119 K HA -0.225 4.089 4.320 -0.011 0.000 0.205 119 K C 2.228 178.822 176.600 -0.009 0.000 1.051 119 K CA 3.499 59.779 56.287 -0.012 0.000 0.941 119 K CB 0.080 32.572 32.500 -0.014 0.000 0.719 119 K HN 0.109 8.083 8.250 -0.015 0.268 0.440 120 E N -2.311 117.884 120.200 -0.009 0.000 2.106 120 E HA -0.284 4.062 4.350 -0.007 0.000 0.192 120 E C 1.178 177.774 176.600 -0.006 0.000 0.984 120 E CA 2.439 58.834 56.400 -0.007 0.000 0.806 120 E CB -0.072 29.624 29.700 -0.007 0.000 0.750 120 E HN -0.227 8.127 8.360 -0.010 0.000 0.458 121 S N -1.746 113.951 115.700 -0.006 0.000 2.365 121 S HA -0.236 4.232 4.470 -0.004 0.000 0.221 121 S C 1.636 176.233 174.600 -0.004 0.000 1.037 121 S CA 2.900 61.097 58.200 -0.005 0.000 1.060 121 S CB 0.147 63.344 63.200 -0.004 0.000 0.974 121 S HN -0.732 7.574 8.310 -0.007 0.000 0.427 122 I N -0.730 119.837 120.570 -0.005 0.000 2.286 122 I HA -0.416 3.751 4.170 -0.004 0.000 0.245 122 I C 0.302 176.416 176.117 -0.005 0.000 1.104 122 I CA 2.532 63.830 61.300 -0.005 0.000 1.397 122 I CB 0.562 38.559 38.000 -0.005 0.000 1.072 122 I HN -0.775 7.432 8.210 -0.006 0.000 0.417 123 A N -1.820 120.997 122.820 -0.005 0.000 4.832 123 A HA -0.499 3.885 4.320 -0.006 -0.068 0.351 123 A C -0.130 177.451 177.584 -0.005 0.000 1.699 123 A CA 2.115 54.149 52.037 -0.005 0.000 0.731 123 A CB -1.254 17.743 19.000 -0.005 0.000 1.480 123 A HN 0.404 8.428 8.150 -0.006 0.122 0.447 124 R N -0.168 120.329 120.500 -0.004 0.000 2.318 124 R HA -0.260 4.078 4.340 -0.003 0.000 0.352 124 R C -2.164 174.134 176.300 -0.004 0.000 1.046 124 R CA 0.301 56.399 56.100 -0.004 0.000 0.745 124 R CB -1.988 28.310 30.300 -0.004 0.000 2.292 124 R HN 0.007 8.274 8.270 -0.004 0.000 0.475 125 S N 2.007 117.705 115.700 -0.003 0.000 2.540 125 S HA 0.238 4.706 4.470 -0.003 0.000 0.275 125 S C -0.507 174.091 174.600 -0.003 0.000 1.123 125 S CA -0.253 57.945 58.200 -0.003 0.000 0.907 125 S CB 1.513 64.711 63.200 -0.003 0.000 1.081 125 S HN 0.162 8.471 8.310 -0.003 0.000 0.476 126 G N 4.019 112.818 108.800 -0.003 0.000 2.686 126 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.211 126 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.211 126 G C -2.625 172.274 174.900 -0.002 0.000 0.829 126 G CA -0.755 44.343 45.100 -0.002 0.000 0.993 126 G HN 0.139 8.427 8.290 -0.003 0.000 0.330 127 P HA 0.189 4.608 4.420 -0.002 0.000 0.274 127 P C -1.394 175.905 177.300 -0.002 0.000 1.231 127 P CA -0.577 62.522 63.100 -0.002 0.000 0.790 127 P CB 0.825 32.523 31.700 -0.002 0.000 0.951 128 S N 0.430 116.129 115.700 -0.002 0.000 2.614 128 S HA 0.406 4.875 4.470 -0.001 0.000 0.259 128 S C -1.203 173.397 174.600 -0.001 0.000 1.118 128 S CA -0.690 57.510 58.200 -0.001 0.000 1.065 128 S CB 1.110 64.309 63.200 -0.001 0.000 1.121 128 S HN 0.215 8.525 8.310 -0.002 0.000 0.458 129 S N 2.476 118.176 115.700 -0.001 0.000 2.595 129 S HA 0.826 5.295 4.470 -0.001 0.000 0.281 129 S C -0.301 174.298 174.600 -0.001 0.000 1.117 129 S CA -1.007 57.193 58.200 -0.001 0.000 0.873 129 S CB 2.077 65.276 63.200 -0.001 0.000 1.108 129 S HN 0.776 9.086 8.310 -0.001 0.000 0.477 130 G N 0.000 108.799 108.800 -0.001 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 130 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 130 G HN 0.000 8.289 8.290 -0.001 0.000 0.925