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 1uen_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHSG EDLPMVAPGN VRVNVVNSTL AEVHWDPVPL KSIRGHLQGY DATA SEQUENCE RIYYWKTQSS SKRNRRHIEK KILTFQGSKT HGMLPGLEPF SHYTLNVRVV DATA SEQUENCE NGKGEGPASP DRVFNTPEGS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -1.440 114.258 115.700 -0.003 0.000 5.084 2 S HA 0.195 4.663 4.470 -0.003 0.000 0.156 2 S C -0.903 173.694 174.600 -0.005 0.000 1.073 2 S CA 1.431 59.629 58.200 -0.003 0.000 1.336 2 S CB 0.223 63.421 63.200 -0.003 0.000 1.919 2 S HN 1.202 9.509 8.310 -0.004 0.000 0.624 3 S N 0.821 116.517 115.700 -0.006 0.000 3.442 3 S HA 0.097 4.562 4.470 -0.009 0.000 0.444 3 S C -0.388 174.206 174.600 -0.009 0.000 0.738 3 S CA 1.536 59.731 58.200 -0.009 0.000 1.342 3 S CB -1.194 62.000 63.200 -0.010 0.000 1.270 3 S HN 0.386 8.692 8.310 -0.006 0.000 0.695 4 G N 2.074 110.869 108.800 -0.009 0.000 2.677 4 G HA2 0.103 4.056 3.960 -0.012 0.000 0.283 4 G HA3 0.103 4.060 3.960 -0.006 0.000 0.283 4 G C -1.598 173.297 174.900 -0.010 0.000 1.221 4 G CA -0.468 44.627 45.100 -0.009 0.000 0.851 4 G HN 0.003 8.288 8.290 -0.009 0.000 0.504 5 S N -0.316 115.380 115.700 -0.006 0.000 3.769 5 S HA -0.310 4.159 4.470 -0.001 0.000 0.656 5 S C -0.932 173.661 174.600 -0.011 0.000 1.960 5 S CA -0.163 58.034 58.200 -0.005 0.000 2.104 5 S CB 0.429 63.627 63.200 -0.004 0.000 0.328 5 S HN 0.200 8.507 8.310 -0.004 0.000 1.640 6 S N 0.765 116.460 115.700 -0.008 0.000 3.278 6 S HA -0.175 4.293 4.470 -0.002 0.000 0.857 6 S C -1.042 173.555 174.600 -0.006 0.000 1.108 6 S CA 0.513 58.706 58.200 -0.011 0.000 1.109 6 S CB 0.635 63.819 63.200 -0.027 0.000 0.774 6 S HN 0.083 8.391 8.310 -0.002 0.000 0.261 7 G N 2.937 111.748 108.800 0.018 0.000 3.105 7 G HA2 0.379 4.376 3.960 0.061 0.000 0.277 7 G HA3 0.379 4.385 3.960 0.076 0.000 0.277 7 G C -2.046 172.937 174.900 0.138 0.000 1.375 7 G CA -0.528 44.613 45.100 0.068 0.000 0.962 7 G HN 0.001 8.303 8.290 0.021 0.000 0.541 8 H N -2.823 116.247 119.070 -0.000 0.000 2.981 8 H HA 0.746 5.302 4.556 -0.001 0.000 0.327 8 H C -1.962 173.366 175.328 0.001 0.000 1.342 8 H CA -1.195 54.853 56.048 -0.000 0.000 1.123 8 H CB 2.481 32.243 29.762 -0.000 0.000 1.851 8 H HN 0.328 8.803 8.280 0.324 0.000 0.531 9 S N -0.658 115.013 115.700 -0.050 0.000 2.550 9 S HA 0.504 4.815 4.470 -0.264 0.000 0.270 9 S C -0.523 173.998 174.600 -0.132 0.000 1.145 9 S CA 0.883 58.994 58.200 -0.149 0.000 0.852 9 S CB 2.676 65.840 63.200 -0.061 0.000 1.119 9 S HN 1.045 9.372 8.310 0.028 0.000 0.465 10 G N 1.746 110.461 108.800 -0.143 0.000 2.645 10 G HA2 -0.266 3.641 3.960 -0.087 0.000 0.239 10 G HA3 -0.266 3.652 3.960 -0.069 0.000 0.239 10 G C -1.720 173.073 174.900 -0.179 0.000 1.331 10 G CA -0.475 44.558 45.100 -0.113 0.000 0.890 10 G HN 0.012 8.205 8.290 -0.162 0.000 0.572 11 E N -1.784 118.369 120.200 -0.079 0.000 2.987 11 E HA -0.209 4.150 4.350 0.015 0.000 0.173 11 E C -1.409 175.182 176.600 -0.015 0.000 1.485 11 E CA 0.031 56.421 56.400 -0.016 0.000 0.733 11 E CB -0.217 29.544 29.700 0.102 0.000 1.105 11 E HN 0.010 8.344 8.360 -0.043 0.000 0.390 12 D N 0.116 120.514 120.400 -0.003 0.000 2.084 12 D HA -0.240 4.395 4.640 -0.009 0.000 0.194 12 D C -0.156 176.158 176.300 0.023 0.000 0.990 12 D CA 1.202 55.205 54.000 0.006 0.000 0.826 12 D CB 0.322 41.133 40.800 0.018 0.000 0.971 12 D HN 0.081 8.449 8.370 -0.004 0.000 0.453 13 L N -3.621 117.621 121.223 0.032 0.000 2.862 13 L HA -0.374 3.982 4.340 0.027 0.000 0.452 13 L C -2.372 174.513 176.870 0.026 0.000 1.003 13 L CA -0.288 54.572 54.840 0.034 0.000 1.015 13 L CB -0.441 41.649 42.059 0.051 0.000 0.179 13 L HN 0.002 8.250 8.230 0.030 0.000 0.711 14 P HA 0.107 4.809 4.420 0.012 -0.275 0.273 14 P C -1.486 175.826 177.300 0.018 0.000 1.250 14 P CA -0.343 62.764 63.100 0.012 0.000 0.793 14 P CB 0.923 32.623 31.700 -0.001 0.000 1.011 15 M N -1.571 118.040 119.600 0.020 0.000 2.227 15 M HA 0.128 4.622 4.480 0.023 0.000 0.226 15 M C -1.097 175.218 176.300 0.025 0.000 1.423 15 M CA 0.842 56.155 55.300 0.023 0.000 1.055 15 M CB 3.053 35.667 32.600 0.024 0.000 1.572 15 M HN 0.427 8.728 8.290 0.019 0.000 0.567 16 V N -4.054 115.878 119.914 0.030 0.000 3.160 16 V HA 0.335 4.475 4.120 0.033 0.000 0.310 16 V C -2.273 173.850 176.094 0.047 0.000 1.181 16 V CA -3.250 59.073 62.300 0.037 0.000 1.047 16 V CB 2.566 34.413 31.823 0.041 0.000 1.068 16 V HN -0.737 7.471 8.190 0.030 0.000 0.441 17 A N 0.109 122.962 122.820 0.055 0.000 2.346 17 A HA 0.438 4.802 4.320 0.073 0.000 0.313 17 A C -2.194 175.447 177.584 0.095 0.000 1.140 17 A CA -2.177 49.901 52.037 0.068 0.000 0.826 17 A CB 0.530 19.560 19.000 0.049 0.000 1.332 17 A HN -0.097 8.084 8.150 0.052 0.000 0.457 18 P HA 0.017 4.546 4.420 0.181 0.000 0.275 18 P C -0.187 177.194 177.300 0.136 0.000 1.227 18 P CA -0.297 62.899 63.100 0.160 0.000 0.781 18 P CB 0.619 32.427 31.700 0.180 0.000 0.906 19 G N 0.278 109.158 108.800 0.133 0.000 2.683 19 G HA2 -0.229 3.784 3.960 0.088 0.000 0.260 19 G HA3 -0.229 3.880 3.960 0.091 -0.095 0.260 19 G C -0.532 174.438 174.900 0.116 0.000 1.238 19 G CA -1.160 44.003 45.100 0.105 0.000 0.934 19 G HN 0.163 8.539 8.290 0.143 0.000 0.534 20 N N -1.627 117.124 118.700 0.084 0.000 2.770 20 N HA -0.454 4.321 4.740 0.059 0.000 0.283 20 N C -1.116 174.453 175.510 0.099 0.000 1.009 20 N CA 0.335 53.428 53.050 0.072 0.000 0.828 20 N CB -0.047 38.468 38.487 0.047 0.000 0.939 20 N HN 0.298 8.720 8.380 0.069 0.000 0.580 21 V N 0.120 120.101 119.914 0.111 0.000 2.555 21 V HA 0.100 4.532 4.120 0.192 -0.197 0.286 21 V C -0.385 175.766 176.094 0.096 0.000 1.044 21 V CA 0.554 62.936 62.300 0.136 0.000 1.026 21 V CB 0.176 32.075 31.823 0.127 0.000 0.981 21 V HN 0.116 8.363 8.190 0.094 0.000 0.480 22 R N 4.255 124.817 120.500 0.104 0.000 2.781 22 R HA 0.460 4.829 4.340 0.048 0.000 0.269 22 R C -2.782 173.551 176.300 0.055 0.000 1.025 22 R CA -1.567 54.565 56.100 0.054 0.000 0.914 22 R CB 3.191 33.489 30.300 -0.004 0.000 1.236 22 R HN 0.800 9.064 8.270 0.155 0.099 0.465 23 V N 1.650 121.564 119.914 0.001 0.000 2.932 23 V HA 0.606 4.851 4.120 -0.053 -0.157 0.307 23 V C -2.199 173.826 176.094 -0.116 0.000 1.147 23 V CA -2.168 60.088 62.300 -0.072 0.000 0.951 23 V CB 4.050 35.804 31.823 -0.115 0.000 1.031 23 V HN 0.202 8.391 8.190 -0.002 0.000 0.426 24 N N 8.659 127.257 118.700 -0.170 0.000 2.442 24 N HA 0.269 4.939 4.740 -0.117 0.000 0.274 24 N C -1.311 174.075 175.510 -0.206 0.000 1.002 24 N CA -1.160 51.796 53.050 -0.157 0.000 0.910 24 N CB 1.525 39.922 38.487 -0.151 0.000 1.244 24 N HN 0.889 9.053 8.380 -0.176 0.110 0.492 25 V N 4.716 124.533 119.914 -0.161 0.000 2.572 25 V HA -0.238 3.734 4.120 -0.247 0.000 0.291 25 V C -0.571 175.464 176.094 -0.097 0.000 1.039 25 V CA 1.461 63.676 62.300 -0.142 0.000 1.055 25 V CB 0.263 32.077 31.823 -0.016 0.000 0.969 25 V HN 0.488 8.621 8.190 -0.094 0.000 0.482 26 V N 8.774 128.629 119.914 -0.098 0.000 2.484 26 V HA -0.076 4.001 4.120 -0.071 0.000 0.236 26 V C 0.279 176.348 176.094 -0.042 0.000 1.062 26 V CA 0.339 62.596 62.300 -0.072 0.000 1.081 26 V CB 0.657 32.433 31.823 -0.079 0.000 0.751 26 V HN 0.684 8.699 8.190 -0.117 0.104 0.484 27 N N -1.653 117.030 118.700 -0.030 0.000 2.619 27 N HA 0.305 5.042 4.740 -0.004 0.000 0.294 27 N C 1.399 176.919 175.510 0.017 0.000 1.279 27 N CA -1.423 51.624 53.050 -0.005 0.000 0.867 27 N CB 1.656 40.143 38.487 -0.001 0.000 1.329 27 N HN -0.061 8.179 8.380 -0.042 0.115 0.557 28 S N -1.159 114.562 115.700 0.035 0.000 2.469 28 S HA -0.284 4.229 4.470 0.071 0.000 0.238 28 S C -0.009 174.642 174.600 0.085 0.000 0.998 28 S CA 3.219 61.459 58.200 0.066 0.000 0.957 28 S CB -0.307 62.937 63.200 0.073 0.000 0.764 28 S HN 0.770 9.098 8.310 0.030 0.000 0.514 29 T N -6.606 107.982 114.554 0.057 0.000 3.058 29 T HA 0.197 4.595 4.350 0.079 0.000 0.278 29 T C -1.928 172.782 174.700 0.015 0.000 0.974 29 T CA -1.275 60.857 62.100 0.053 0.000 0.893 29 T CB 1.160 70.058 68.868 0.050 0.000 1.138 29 T HN -0.328 7.892 8.240 0.039 0.043 0.529 30 L N 2.200 123.418 121.223 -0.008 0.000 2.438 30 L HA 0.682 5.194 4.340 -0.062 -0.209 0.270 30 L C -2.981 173.822 176.870 -0.111 0.000 0.972 30 L CA -0.811 53.997 54.840 -0.053 0.000 0.831 30 L CB 3.501 45.539 42.059 -0.035 0.000 1.273 30 L HN -0.806 7.311 8.230 0.004 0.115 0.405 31 A N 5.141 127.830 122.820 -0.219 0.000 2.387 31 A HA 0.656 4.977 4.320 -0.280 -0.169 0.298 31 A C -2.320 175.084 177.584 -0.300 0.000 1.165 31 A CA -1.985 49.827 52.037 -0.374 0.000 0.814 31 A CB 3.894 22.354 19.000 -0.901 0.000 1.357 31 A HN 0.642 8.669 8.150 -0.205 0.000 0.443 32 E N -0.194 119.837 120.200 -0.282 0.000 2.265 32 E HA 0.462 4.846 4.350 -0.166 -0.133 0.262 32 E C -1.549 174.975 176.600 -0.126 0.000 0.889 32 E CA -1.035 55.267 56.400 -0.163 0.000 0.789 32 E CB 3.476 33.130 29.700 -0.077 0.000 1.221 32 E HN 0.691 8.753 8.360 -0.307 0.115 0.414 33 V N 7.220 127.073 119.914 -0.102 0.000 2.785 33 V HA 0.147 4.374 4.120 -0.003 -0.109 0.300 33 V C -0.914 175.189 176.094 0.015 0.000 1.062 33 V CA 0.038 62.349 62.300 0.018 0.000 1.029 33 V CB 1.204 33.103 31.823 0.127 0.000 1.024 33 V HN 0.853 8.863 8.190 -0.123 0.106 0.477 34 H N 2.892 121.930 119.070 -0.053 0.000 2.768 34 H HA 0.692 5.109 4.556 -0.497 -0.159 0.371 34 H C -0.961 174.373 175.328 0.011 0.000 1.151 34 H CA -1.156 54.770 56.048 -0.203 0.000 1.165 34 H CB 4.179 33.826 29.762 -0.192 0.000 1.722 34 H HN 0.904 9.200 8.280 0.196 0.102 0.543 35 W N -0.704 120.546 121.300 -0.082 0.000 3.059 35 W HA 0.374 5.268 4.660 -0.038 -0.257 0.329 35 W C -2.873 173.581 176.519 -0.108 0.000 1.246 35 W CA -1.476 55.806 57.345 -0.105 0.000 1.190 35 W CB 1.713 31.053 29.460 -0.199 0.000 1.423 35 W HN 0.832 8.566 8.180 -0.744 0.000 0.571 36 D N 0.168 120.689 120.400 0.202 0.000 2.264 36 D HA 0.385 5.041 4.640 0.026 0.000 0.249 36 D C -1.406 175.033 176.300 0.231 0.000 1.070 36 D CA -2.036 52.041 54.000 0.127 0.000 0.912 36 D CB 1.740 42.611 40.800 0.119 0.000 1.193 36 D HN -0.005 8.424 8.370 0.254 0.094 0.427 37 P HA 0.061 4.729 4.420 0.415 0.000 0.273 37 P C -0.019 177.419 177.300 0.230 0.000 1.319 37 P CA -0.500 62.749 63.100 0.249 0.000 0.885 37 P CB -0.213 31.576 31.700 0.149 0.000 1.015 38 V N 2.387 122.481 119.914 0.299 0.000 3.139 38 V HA 0.068 4.283 4.120 0.160 0.000 0.307 38 V C -1.328 174.841 176.094 0.125 0.000 1.095 38 V CA -2.383 60.033 62.300 0.193 0.000 1.160 38 V CB -0.837 31.104 31.823 0.195 0.000 1.003 38 V HN -0.544 7.926 8.190 0.468 0.000 0.489 39 P HA 0.166 4.617 4.420 0.051 0.000 0.275 39 P C 0.584 177.906 177.300 0.037 0.000 1.227 39 P CA -0.981 62.151 63.100 0.053 0.000 0.781 39 P CB 0.976 32.701 31.700 0.042 0.000 0.906 40 L N 3.244 124.479 121.223 0.019 0.000 2.127 40 L HA -0.445 3.892 4.340 -0.005 0.000 0.211 40 L C 1.869 178.739 176.870 0.000 0.000 1.089 40 L CA 4.060 58.898 54.840 -0.003 0.000 0.757 40 L CB -0.440 41.603 42.059 -0.027 0.000 0.899 40 L HN 0.445 8.685 8.230 0.018 0.000 0.434 41 K N -2.579 117.826 120.400 0.008 0.000 2.211 41 K HA -0.261 4.062 4.320 0.006 0.000 0.204 41 K C 1.126 177.735 176.600 0.016 0.000 1.047 41 K CA 2.610 58.903 56.287 0.011 0.000 0.935 41 K CB -0.675 31.833 32.500 0.014 0.000 0.728 41 K HN 0.183 8.429 8.250 0.010 0.010 0.452 42 S N -3.030 112.684 115.700 0.022 0.000 2.458 42 S HA -0.036 4.449 4.470 0.024 0.000 0.223 42 S C 1.513 176.124 174.600 0.017 0.000 1.019 42 S CA 2.174 60.389 58.200 0.025 0.000 0.937 42 S CB 0.973 64.196 63.200 0.038 0.000 0.788 42 S HN -0.280 7.884 8.310 0.025 0.162 0.511 43 I N 2.772 123.348 120.570 0.010 0.000 2.315 43 I HA -0.331 3.832 4.170 -0.011 0.000 0.248 43 I C -0.114 176.007 176.117 0.007 0.000 1.117 43 I CA 2.693 63.992 61.300 -0.003 0.000 1.404 43 I CB 0.488 38.479 38.000 -0.014 0.000 1.071 43 I HN -0.860 7.258 8.210 0.013 0.100 0.419 44 R N -1.669 118.837 120.500 0.010 0.000 2.730 44 R HA -0.405 3.942 4.340 0.011 0.000 0.290 44 R C -0.755 175.567 176.300 0.037 0.000 0.964 44 R CA 1.093 57.203 56.100 0.017 0.000 0.782 44 R CB -1.852 28.459 30.300 0.019 0.000 2.060 44 R HN 0.080 8.353 8.270 0.006 0.000 0.503 45 G N 1.282 110.103 108.800 0.034 0.000 2.222 45 G HA2 -0.238 3.776 3.960 0.091 0.000 0.218 45 G HA3 -0.238 3.841 3.960 0.198 0.000 0.218 45 G C -1.452 173.469 174.900 0.036 0.000 1.450 45 G CA -0.322 44.846 45.100 0.114 0.000 1.361 45 G HN 0.189 8.477 8.290 -0.003 0.000 0.474 46 H N 3.003 122.063 119.070 -0.016 0.000 3.092 46 H HA 0.217 4.765 4.556 -0.013 0.000 0.308 46 H C -1.453 173.855 175.328 -0.034 0.000 1.047 46 H CA -1.458 54.579 56.048 -0.018 0.000 1.466 46 H CB 1.734 31.488 29.762 -0.013 0.000 1.597 46 H HN 0.157 8.582 8.280 0.242 0.000 0.512 47 L N 5.508 126.754 121.223 0.038 0.000 2.660 47 L HA -0.311 4.098 4.340 -0.071 -0.112 0.272 47 L C -0.032 176.824 176.870 -0.023 0.000 1.194 47 L CA 1.080 55.896 54.840 -0.040 0.000 0.945 47 L CB 0.181 42.191 42.059 -0.081 0.000 1.212 47 L HN 0.603 8.840 8.230 0.010 0.000 0.490 48 Q N 5.249 125.021 119.800 -0.047 0.000 2.134 48 Q HA 0.152 4.493 4.340 0.000 0.000 0.195 48 Q C 0.219 176.194 176.000 -0.042 0.000 0.958 48 Q CA 1.515 57.301 55.803 -0.028 0.000 0.840 48 Q CB 1.901 30.623 28.738 -0.026 0.000 0.918 48 Q HN 0.782 8.892 8.270 -0.080 0.113 0.467 49 G N -5.475 103.258 108.800 -0.111 0.000 2.451 49 G HA2 0.283 4.339 3.960 -0.020 0.000 0.292 49 G HA3 0.283 4.239 3.960 -0.007 0.000 0.292 49 G C -3.224 171.517 174.900 -0.264 0.000 1.427 49 G CA 0.570 45.618 45.100 -0.087 0.000 0.792 49 G HN -0.696 7.494 8.290 -0.165 0.000 0.498 50 Y N -1.904 118.416 120.300 0.034 0.000 2.323 50 Y HA 0.589 5.225 4.550 -0.123 -0.160 0.331 50 Y C -0.912 174.964 175.900 -0.041 0.000 1.092 50 Y CA -0.148 57.895 58.100 -0.096 0.000 1.150 50 Y CB 2.966 41.211 38.460 -0.360 0.000 1.200 50 Y HN 0.586 8.916 8.280 0.260 0.106 0.472 51 R N 1.924 122.473 120.500 0.081 0.000 2.668 51 R HA 0.760 5.262 4.340 0.024 -0.147 0.279 51 R C -1.821 174.544 176.300 0.108 0.000 0.976 51 R CA -2.031 54.114 56.100 0.074 0.000 0.978 51 R CB 3.831 34.191 30.300 0.101 0.000 1.133 51 R HN 0.854 9.163 8.270 0.065 0.000 0.484 52 I N 2.377 123.024 120.570 0.128 0.000 2.466 52 I HA 0.614 5.101 4.170 0.206 -0.194 0.289 52 I C -1.538 174.758 176.117 0.299 0.000 1.026 52 I CA -1.355 60.070 61.300 0.209 0.000 1.078 52 I CB 3.131 41.243 38.000 0.187 0.000 1.249 52 I HN 0.298 8.543 8.210 0.059 0.000 0.429 53 Y N 6.810 127.240 120.300 0.216 0.000 2.310 53 Y HA 0.444 5.303 4.550 0.247 -0.161 0.326 53 Y C -0.506 175.615 175.900 0.368 0.000 1.151 53 Y CA -1.245 57.020 58.100 0.276 0.000 1.195 53 Y CB 1.516 40.130 38.460 0.258 0.000 1.210 53 Y HN 0.203 8.789 8.280 0.510 0.000 0.483 54 Y N -2.909 117.554 120.300 0.271 0.000 2.609 54 Y HA 0.681 5.211 4.550 -0.219 -0.111 0.336 54 Y C -3.014 173.080 175.900 0.324 0.000 1.129 54 Y CA -2.164 55.990 58.100 0.091 0.000 1.040 54 Y CB 3.060 41.545 38.460 0.043 0.000 1.310 54 Y HN 0.603 8.993 8.280 0.184 0.000 0.460 55 W N -4.516 116.937 121.300 0.255 0.000 3.118 55 W HA 0.630 5.418 4.660 0.033 -0.108 0.328 55 W C -2.085 174.545 176.519 0.186 0.000 1.239 55 W CA -1.953 55.467 57.345 0.124 0.000 1.176 55 W CB 2.813 32.293 29.460 0.033 0.000 1.433 55 W HN 0.854 8.873 8.180 -0.269 0.000 0.562 56 K N 2.349 122.906 120.400 0.261 0.000 2.416 56 K HA 0.052 3.867 4.320 -0.842 0.000 0.283 56 K C 0.095 176.673 176.600 -0.036 0.000 1.037 56 K CA 0.329 56.509 56.287 -0.179 0.000 0.995 56 K CB 0.268 32.713 32.500 -0.093 0.000 0.938 56 K HN 0.153 8.582 8.250 0.297 0.000 0.475 57 T N 7.550 121.971 114.554 -0.221 0.000 2.949 57 T HA 0.199 4.623 4.350 0.123 0.000 0.287 57 T C -0.466 174.198 174.700 -0.061 0.000 1.034 57 T CA -0.880 61.208 62.100 -0.019 0.000 1.018 57 T CB 1.343 70.203 68.868 -0.014 0.000 1.135 57 T HN 0.047 7.946 8.240 -0.568 0.000 0.532 58 Q N -1.972 117.841 119.800 0.021 0.000 2.452 58 Q HA -0.273 4.083 4.340 0.027 0.000 0.248 58 Q C -0.449 175.542 176.000 -0.014 0.000 0.874 58 Q CA 1.792 57.603 55.803 0.013 0.000 1.208 58 Q CB -1.787 26.968 28.738 0.027 0.000 1.569 58 Q HN 0.580 8.889 8.270 0.064 0.000 0.579 59 S N -1.141 114.543 115.700 -0.027 0.000 2.510 59 S HA 0.079 4.537 4.470 -0.019 0.000 0.230 59 S C -0.163 174.434 174.600 -0.006 0.000 1.066 59 S CA 0.316 58.503 58.200 -0.022 0.000 0.941 59 S CB 0.957 64.135 63.200 -0.037 0.000 0.829 59 S HN 0.032 8.267 8.310 -0.027 0.058 0.530 60 S N 1.060 116.761 115.700 0.001 0.000 3.430 60 S HA -0.309 4.166 4.470 0.009 0.000 0.442 60 S C 0.470 175.075 174.600 0.007 0.000 0.845 60 S CA 0.374 58.579 58.200 0.008 0.000 1.357 60 S CB -0.019 63.188 63.200 0.012 0.000 0.925 60 S HN 0.054 8.365 8.310 0.002 0.000 0.642 61 S N 5.085 120.790 115.700 0.008 0.000 2.472 61 S HA -0.321 4.157 4.470 0.014 0.000 0.292 61 S C -0.046 174.568 174.600 0.022 0.000 1.175 61 S CA 2.741 60.952 58.200 0.019 0.000 1.249 61 S CB 0.459 63.681 63.200 0.037 0.000 1.208 61 S HN 0.550 8.861 8.310 0.001 0.000 0.442 62 K N -2.007 118.407 120.400 0.022 0.000 7.179 62 K HA -0.284 4.044 4.320 0.013 0.000 0.702 62 K C -0.273 176.337 176.600 0.018 0.000 2.556 62 K CA 0.442 56.739 56.287 0.016 0.000 1.884 62 K CB 0.408 32.914 32.500 0.010 0.000 2.172 62 K HN 0.153 8.416 8.250 0.022 0.000 0.261 63 R N 0.242 120.750 120.500 0.013 0.000 3.176 63 R HA -0.542 3.800 4.340 0.004 0.000 0.242 63 R C -0.029 176.278 176.300 0.012 0.000 0.813 63 R CA 2.243 58.348 56.100 0.008 0.000 1.271 63 R CB -1.041 29.262 30.300 0.005 0.000 0.686 63 R HN 0.431 8.707 8.270 0.010 0.000 0.571 64 N N 2.836 121.546 118.700 0.016 0.000 2.423 64 N HA -0.135 4.610 4.740 0.008 0.000 0.275 64 N C -0.057 175.472 175.510 0.032 0.000 1.283 64 N CA 0.606 53.666 53.050 0.017 0.000 0.932 64 N CB -0.108 38.389 38.487 0.017 0.000 1.185 64 N HN -0.092 8.266 8.380 0.016 0.031 0.483 65 R N 2.007 122.515 120.500 0.014 0.000 3.322 65 R HA -0.483 3.821 4.340 -0.060 0.000 0.253 65 R C -1.164 175.182 176.300 0.077 0.000 0.987 65 R CA 0.568 56.668 56.100 0.000 0.000 0.666 65 R CB -1.346 28.963 30.300 0.016 0.000 1.072 65 R HN 0.460 8.727 8.270 -0.004 0.000 0.447 66 R N 1.264 121.795 120.500 0.053 0.000 2.638 66 R HA -0.371 4.029 4.340 0.101 0.000 0.351 66 R C -0.450 175.935 176.300 0.142 0.000 0.871 66 R CA 1.137 57.287 56.100 0.083 0.000 1.091 66 R CB -0.416 29.904 30.300 0.032 0.000 0.900 66 R HN -0.449 7.816 8.270 0.019 0.016 0.405 67 H N 5.085 124.141 119.070 -0.024 0.000 2.928 67 H HA 0.162 4.690 4.556 -0.045 0.000 0.285 67 H C -1.838 173.468 175.328 -0.037 0.000 1.438 67 H CA -2.012 54.014 56.048 -0.036 0.000 1.176 67 H CB 1.389 31.130 29.762 -0.036 0.000 1.864 67 H HN -0.301 8.148 8.280 0.282 0.000 0.567 68 I N 0.530 121.068 120.570 -0.053 0.000 2.433 68 I HA 0.157 4.258 4.170 -0.114 0.000 0.292 68 I C -0.750 175.243 176.117 -0.207 0.000 1.001 68 I CA -0.880 60.339 61.300 -0.136 0.000 1.119 68 I CB 2.146 40.053 38.000 -0.155 0.000 1.289 68 I HN 0.074 8.294 8.210 0.017 0.000 0.438 69 E N 8.320 128.412 120.200 -0.180 0.000 2.104 69 E HA -0.053 4.160 4.350 -0.228 0.000 0.278 69 E C -1.031 175.554 176.600 -0.026 0.000 1.127 69 E CA 0.279 56.588 56.400 -0.151 0.000 0.897 69 E CB 0.074 29.703 29.700 -0.118 0.000 1.043 69 E HN 0.335 8.621 8.360 -0.123 0.000 0.410 70 K N 4.679 125.058 120.400 -0.035 0.000 2.354 70 K HA 0.278 4.853 4.320 0.192 -0.140 0.257 70 K C -0.288 176.262 176.600 -0.083 0.000 1.062 70 K CA -1.069 55.249 56.287 0.052 0.000 0.971 70 K CB 0.663 33.207 32.500 0.074 0.000 1.305 70 K HN 0.322 8.528 8.250 -0.074 0.000 0.449 71 K N 5.113 125.333 120.400 -0.299 0.000 2.090 71 K HA 0.211 4.317 4.320 -0.355 0.000 0.250 71 K C -1.609 174.599 176.600 -0.652 0.000 1.004 71 K CA -0.208 55.731 56.287 -0.581 0.000 0.919 71 K CB 2.063 33.982 32.500 -0.968 0.000 1.045 71 K HN 0.389 8.457 8.250 -0.303 0.000 0.471 72 I N -1.116 119.175 120.570 -0.465 0.000 2.769 72 I HA 0.702 4.855 4.170 -0.326 -0.178 0.298 72 I C -0.972 175.128 176.117 -0.028 0.000 1.128 72 I CA -1.347 59.753 61.300 -0.332 0.000 1.031 72 I CB 3.426 41.119 38.000 -0.513 0.000 1.235 72 I HN -0.098 7.893 8.210 -0.364 0.000 0.423 73 L N 4.766 125.997 121.223 0.013 0.000 2.401 73 L HA 0.442 4.717 4.340 -0.109 0.000 0.266 73 L C -2.201 174.485 176.870 -0.307 0.000 0.991 73 L CA -0.623 54.162 54.840 -0.091 0.000 0.818 73 L CB 4.967 47.047 42.059 0.034 0.000 1.321 73 L HN 0.795 9.009 8.230 -0.026 0.000 0.413 74 T N 5.843 120.049 114.554 -0.579 0.000 2.890 74 T HA 0.329 4.522 4.350 -0.263 0.000 0.295 74 T C -1.083 173.192 174.700 -0.709 0.000 0.993 74 T CA 0.319 62.151 62.100 -0.446 0.000 0.979 74 T CB 0.748 69.466 68.868 -0.250 0.000 0.967 74 T HN 0.100 7.934 8.240 -0.677 0.000 0.441 75 F N 7.590 127.580 119.950 0.067 0.000 2.564 75 F HA 0.318 4.894 4.527 0.081 0.000 0.368 75 F C -1.176 174.696 175.800 0.119 0.000 1.127 75 F CA -1.466 56.600 58.000 0.111 0.000 1.170 75 F CB 0.919 40.037 39.000 0.198 0.000 1.397 75 F HN 0.918 9.211 8.300 -0.012 0.000 0.493 76 Q N 2.056 121.960 119.800 0.174 0.000 2.392 76 Q HA -0.231 4.274 4.340 0.086 -0.114 0.262 76 Q C 0.932 177.027 176.000 0.158 0.000 1.003 76 Q CA 0.914 56.789 55.803 0.120 0.000 0.888 76 Q CB 0.605 29.381 28.738 0.063 0.000 1.260 76 Q HN 0.268 8.608 8.270 0.117 0.000 0.435 77 G N 3.661 112.532 108.800 0.118 0.000 2.814 77 G HA2 -0.347 3.665 3.960 0.087 0.000 0.677 77 G HA3 -0.347 3.682 3.960 0.115 0.000 0.677 77 G C -0.519 174.511 174.900 0.217 0.000 1.429 77 G CA -0.429 44.746 45.100 0.125 0.000 0.868 77 G HN 0.201 8.425 8.290 0.072 0.108 0.553 78 S N 1.786 117.607 115.700 0.201 0.000 2.815 78 S HA 0.005 4.730 4.470 0.425 0.000 0.254 78 S C 0.241 175.041 174.600 0.334 0.000 1.197 78 S CA -0.821 57.564 58.200 0.309 0.000 1.216 78 S CB -1.254 62.056 63.200 0.184 0.000 0.871 78 S HN 0.246 8.637 8.310 0.135 0.000 0.473 79 K N 1.500 122.091 120.400 0.319 0.000 2.234 79 K HA -0.087 4.185 4.320 -0.080 0.000 0.251 79 K C 0.642 177.151 176.600 -0.152 0.000 1.011 79 K CA 0.262 56.558 56.287 0.014 0.000 0.889 79 K CB -0.118 32.275 32.500 -0.179 0.000 1.011 79 K HN -0.192 8.223 8.250 0.425 0.090 0.505 80 T N -7.430 106.697 114.554 -0.712 0.000 3.043 80 T HA 0.140 3.495 4.350 -1.659 0.000 0.272 80 T C -1.660 171.761 174.700 -2.133 0.000 0.990 80 T CA 0.396 61.711 62.100 -1.308 0.000 0.897 80 T CB 1.156 69.685 68.868 -0.565 0.000 1.111 80 T HN 0.335 8.229 8.240 -0.576 0.000 0.529 81 H N -2.067 115.782 119.070 -2.036 0.000 3.008 81 H HA 0.702 4.174 4.556 -2.018 -0.126 0.354 81 H C -2.036 172.540 175.328 -1.255 0.000 1.252 81 H CA -1.735 53.234 56.048 -1.798 0.000 1.117 81 H CB 3.052 31.905 29.762 -1.515 0.000 1.857 81 H HN -0.659 6.603 8.280 -1.697 0.000 0.547 82 G N -1.918 106.374 108.800 -0.846 0.000 2.750 82 G HA2 0.254 3.460 3.960 -1.257 0.000 0.298 82 G HA3 0.254 3.293 3.960 -1.535 0.000 0.298 82 G C -2.407 172.221 174.900 -0.454 0.000 1.412 82 G CA 0.075 44.546 45.100 -1.048 0.000 1.078 82 G HN 0.163 8.132 8.290 -0.535 0.000 0.573 83 M N 4.326 123.766 119.600 -0.267 0.000 2.255 83 M HA 0.309 4.852 4.480 -0.132 -0.142 0.336 83 M C -0.861 175.453 176.300 0.023 0.000 1.135 83 M CA 0.368 55.623 55.300 -0.074 0.000 1.145 83 M CB 2.123 34.705 32.600 -0.030 0.000 1.473 83 M HN 0.073 8.165 8.290 -0.330 0.000 0.462 84 L N 2.936 124.087 121.223 -0.119 0.000 2.321 84 L HA 0.560 4.794 4.340 -0.177 0.000 0.272 84 L C -1.719 175.076 176.870 -0.124 0.000 1.050 84 L CA -3.455 51.272 54.840 -0.190 0.000 0.893 84 L CB -0.462 41.405 42.059 -0.320 0.000 1.272 84 L HN 0.579 8.580 8.230 -0.178 0.122 0.435 85 P HA 0.348 4.885 4.420 -0.023 -0.131 0.287 85 P C 0.136 177.440 177.300 0.006 0.000 1.270 85 P CA -1.365 61.727 63.100 -0.014 0.000 0.844 85 P CB 1.704 33.415 31.700 0.019 0.000 1.068 86 G N 0.653 109.466 108.800 0.022 0.000 2.256 86 G HA2 -0.371 3.621 3.960 0.053 0.000 0.272 86 G HA3 -0.371 3.627 3.960 0.063 0.000 0.272 86 G C -0.585 174.353 174.900 0.062 0.000 1.076 86 G CA 0.432 45.563 45.100 0.051 0.000 0.882 86 G HN -0.057 8.243 8.290 0.017 0.000 0.497 87 L N -3.581 117.651 121.223 0.016 0.000 2.585 87 L HA 0.331 4.657 4.340 -0.023 0.000 0.260 87 L C -0.740 176.213 176.870 0.137 0.000 1.085 87 L CA -1.877 52.936 54.840 -0.045 0.000 0.913 87 L CB 1.389 43.280 42.059 -0.281 0.000 1.638 87 L HN -0.800 7.437 8.230 0.012 0.000 0.531 88 E N -0.810 119.572 120.200 0.303 0.000 2.256 88 E HA 0.512 4.987 4.350 0.210 0.000 0.267 88 E C -2.049 174.738 176.600 0.312 0.000 0.892 88 E CA -3.676 52.909 56.400 0.308 0.000 0.775 88 E CB 1.745 31.642 29.700 0.329 0.000 1.207 88 E HN -0.038 8.603 8.360 0.468 0.000 0.420 89 P HA 0.156 4.796 4.420 0.218 -0.089 0.273 89 P C 0.159 177.640 177.300 0.302 0.000 1.250 89 P CA -0.476 62.763 63.100 0.231 0.000 0.793 89 P CB 0.712 32.524 31.700 0.186 0.000 1.011 90 F N -3.511 116.505 119.950 0.110 0.000 3.019 90 F HA -0.373 4.356 4.527 0.078 -0.155 0.259 90 F C -1.348 174.493 175.800 0.069 0.000 0.976 90 F CA 1.090 59.137 58.000 0.078 0.000 0.876 90 F CB -1.249 37.782 39.000 0.052 0.000 0.784 90 F HN 0.393 8.751 8.300 0.231 0.080 0.786 91 S N -2.500 113.371 115.700 0.285 0.000 2.570 91 S HA 0.269 4.819 4.470 0.133 0.000 0.286 91 S C -2.394 172.281 174.600 0.126 0.000 1.099 91 S CA -1.113 57.178 58.200 0.151 0.000 0.913 91 S CB 3.589 66.837 63.200 0.080 0.000 1.085 91 S HN -0.406 8.056 8.310 0.271 0.011 0.480 92 H N 3.063 122.045 119.070 -0.147 0.000 2.481 92 H HA 0.451 5.072 4.556 -0.127 -0.141 0.339 92 H C -1.301 173.743 175.328 -0.475 0.000 1.131 92 H CA -1.288 54.639 56.048 -0.202 0.000 1.301 92 H CB 2.411 32.096 29.762 -0.128 0.000 1.476 92 H HN 0.572 8.844 8.280 -0.014 0.000 0.529 93 Y N 2.177 122.052 120.300 -0.708 0.000 2.553 93 Y HA 0.420 4.781 4.550 -0.506 -0.115 0.347 93 Y C -1.007 174.312 175.900 -0.968 0.000 1.019 93 Y CA -0.884 56.708 58.100 -0.848 0.000 1.032 93 Y CB 4.985 42.719 38.460 -1.210 0.000 1.284 93 Y HN 0.738 8.560 8.280 -0.763 0.000 0.466 94 T N 3.301 117.453 114.554 -0.670 0.000 2.876 94 T HA 0.866 5.087 4.350 -0.534 -0.191 0.289 94 T C -1.564 172.688 174.700 -0.747 0.000 1.014 94 T CA -1.100 60.535 62.100 -0.775 0.000 0.986 94 T CB 2.238 70.548 68.868 -0.931 0.000 1.021 94 T HN 0.296 8.175 8.240 -0.601 0.000 0.458 95 L N 0.244 121.220 121.223 -0.412 0.000 2.568 95 L HA 1.084 5.497 4.340 -0.145 -0.160 0.257 95 L C -2.652 174.188 176.870 -0.051 0.000 1.024 95 L CA -1.900 52.859 54.840 -0.134 0.000 0.854 95 L CB 3.486 45.602 42.059 0.094 0.000 1.460 95 L HN 0.387 8.443 8.230 -0.291 0.000 0.409 96 N N -3.956 114.793 118.700 0.082 0.000 2.484 96 N HA 0.259 5.042 4.740 0.071 0.000 0.269 96 N C -2.154 173.422 175.510 0.110 0.000 1.237 96 N CA -0.274 52.834 53.050 0.098 0.000 0.838 96 N CB 3.487 42.044 38.487 0.117 0.000 1.593 96 N HN 0.719 9.201 8.380 0.169 0.000 0.485 97 V N -1.078 118.858 119.914 0.037 0.000 2.532 97 V HA 0.469 4.695 4.120 -0.060 -0.142 0.295 97 V C -0.856 175.235 176.094 -0.006 0.000 1.041 97 V CA -0.220 62.041 62.300 -0.065 0.000 0.926 97 V CB 1.626 33.289 31.823 -0.266 0.000 0.992 97 V HN 0.597 8.810 8.190 0.038 0.000 0.457 98 R N 4.580 125.093 120.500 0.020 0.000 2.621 98 R HA 0.524 5.017 4.340 0.033 -0.133 0.284 98 R C -2.000 174.320 176.300 0.032 0.000 0.998 98 R CA -1.633 54.494 56.100 0.045 0.000 0.895 98 R CB 4.516 34.867 30.300 0.084 0.000 1.195 98 R HN 0.975 9.251 8.270 0.011 0.000 0.450 99 V N 2.391 122.304 119.914 -0.001 0.000 2.785 99 V HA 0.515 4.483 4.120 -0.254 0.000 0.300 99 V C -2.161 173.879 176.094 -0.090 0.000 1.062 99 V CA -1.660 60.571 62.300 -0.115 0.000 1.029 99 V CB 1.145 32.906 31.823 -0.104 0.000 1.024 99 V HN -0.161 8.036 8.190 0.011 0.000 0.477 100 V N 1.945 121.775 119.914 -0.140 0.000 2.686 100 V HA 0.381 4.623 4.120 -0.040 -0.146 0.306 100 V C -1.413 174.630 176.094 -0.084 0.000 1.065 100 V CA -1.229 61.026 62.300 -0.076 0.000 0.894 100 V CB 3.082 34.875 31.823 -0.050 0.000 1.004 100 V HN 0.127 8.164 8.190 -0.254 0.000 0.424 101 N N 6.624 125.300 118.700 -0.040 0.000 3.091 101 N HA 0.501 5.420 4.740 -0.022 -0.192 0.329 101 N C -0.255 175.253 175.510 -0.004 0.000 1.430 101 N CA -2.205 50.835 53.050 -0.016 0.000 0.755 101 N CB 2.172 40.659 38.487 0.001 0.000 1.626 101 N HN 0.503 8.762 8.380 -0.024 0.107 0.614 102 G N -4.003 104.801 108.800 0.008 0.000 2.625 102 G HA2 -0.180 3.767 3.960 -0.021 0.000 0.214 102 G HA3 -0.180 3.758 3.960 -0.035 0.000 0.214 102 G C 0.044 174.936 174.900 -0.013 0.000 1.132 102 G CA 1.327 46.418 45.100 -0.016 0.000 0.782 102 G HN 0.045 8.356 8.290 0.035 0.000 0.538 103 K N 0.179 120.579 120.400 0.001 0.000 2.329 103 K HA 0.280 4.601 4.320 0.003 0.000 0.198 103 K C -0.410 176.197 176.600 0.011 0.000 1.085 103 K CA -0.752 55.540 56.287 0.007 0.000 0.961 103 K CB 1.885 34.395 32.500 0.017 0.000 0.971 103 K HN -0.178 8.360 8.250 0.006 -0.284 0.502 104 G N -1.706 107.099 108.800 0.009 0.000 2.321 104 G HA2 -0.039 3.927 3.960 0.009 0.000 0.296 104 G HA3 -0.039 3.930 3.960 0.015 0.000 0.296 104 G C -2.824 172.080 174.900 0.006 0.000 1.287 104 G CA 0.279 45.385 45.100 0.010 0.000 0.846 104 G HN -0.479 8.138 8.290 0.006 -0.323 0.508 105 E N -0.623 119.583 120.200 0.011 0.000 2.391 105 E HA 0.442 4.944 4.350 -0.003 -0.153 0.255 105 E C -0.165 176.438 176.600 0.004 0.000 1.187 105 E CA -1.437 54.967 56.400 0.008 0.000 0.941 105 E CB 0.258 29.972 29.700 0.024 0.000 1.010 105 E HN 0.012 8.382 8.360 0.016 0.000 0.458 106 G N -2.551 106.249 108.800 0.000 0.000 3.217 106 G HA2 0.515 4.478 3.960 0.004 0.000 0.213 106 G HA3 0.515 4.479 3.960 0.006 0.000 0.213 106 G C -2.566 172.334 174.900 -0.001 0.000 1.294 106 G CA -1.870 43.232 45.100 0.003 0.000 0.987 106 G HN -0.339 7.950 8.290 -0.002 0.000 0.584 107 P HA -0.006 4.406 4.420 -0.013 0.000 0.270 107 P C -1.739 175.564 177.300 0.005 0.000 1.223 107 P CA -0.257 62.843 63.100 -0.000 0.000 0.785 107 P CB 1.133 32.838 31.700 0.009 0.000 0.923 108 A N 0.181 123.000 122.820 -0.001 0.000 2.310 108 A HA 0.269 4.747 4.320 0.022 -0.145 0.299 108 A C 0.091 177.693 177.584 0.031 0.000 1.147 108 A CA -1.223 50.823 52.037 0.014 0.000 0.818 108 A CB 1.733 20.732 19.000 -0.002 0.000 1.096 108 A HN -0.033 8.111 8.150 -0.011 0.000 0.495 109 S N 3.126 118.850 115.700 0.040 0.000 2.626 109 S HA 0.149 4.649 4.470 0.049 0.000 0.257 109 S C -1.476 173.159 174.600 0.058 0.000 1.288 109 S CA -0.779 57.451 58.200 0.050 0.000 0.980 109 S CB 0.015 63.247 63.200 0.053 0.000 0.975 109 S HN 0.437 8.768 8.310 0.036 0.000 0.577 110 P HA 0.021 4.481 4.420 0.067 0.000 0.268 110 P C -1.287 176.055 177.300 0.069 0.000 1.204 110 P CA -0.019 63.120 63.100 0.065 0.000 0.768 110 P CB 0.207 31.943 31.700 0.060 0.000 0.842 111 D N 0.895 121.342 120.400 0.078 0.000 2.400 111 D HA -0.115 4.704 4.640 0.045 -0.152 0.238 111 D C -0.975 175.349 176.300 0.039 0.000 1.157 111 D CA 0.320 54.353 54.000 0.056 0.000 0.889 111 D CB 0.897 41.745 40.800 0.081 0.000 1.199 111 D HN -0.095 8.329 8.370 0.091 0.000 0.436 112 R N -1.447 119.059 120.500 0.011 0.000 2.905 112 R HA 0.361 4.725 4.340 0.040 0.000 0.260 112 R C -2.252 174.036 176.300 -0.019 0.000 1.086 112 R CA -2.138 53.980 56.100 0.031 0.000 0.978 112 R CB 3.902 34.247 30.300 0.075 0.000 1.215 112 R HN 0.420 8.673 8.270 -0.027 0.000 0.480 113 V N -4.106 115.817 119.914 0.016 0.000 3.078 113 V HA 0.962 5.095 4.120 -0.274 -0.177 0.311 113 V C -1.886 174.290 176.094 0.136 0.000 1.138 113 V CA -2.208 60.026 62.300 -0.111 0.000 1.007 113 V CB 3.928 35.618 31.823 -0.221 0.000 1.045 113 V HN 0.076 8.307 8.190 0.068 0.000 0.432 114 F N -3.047 116.822 119.950 -0.134 0.000 2.628 114 F HA 0.434 5.009 4.527 0.079 0.000 0.309 114 F C -3.283 172.621 175.800 0.175 0.000 1.108 114 F CA -1.451 56.568 58.000 0.031 0.000 0.971 114 F CB 2.679 41.679 39.000 0.001 0.000 1.279 114 F HN -0.060 7.912 8.300 -0.548 0.000 0.441 115 N N 0.456 119.400 118.700 0.406 0.000 2.362 115 N HA 0.754 5.901 4.740 0.342 -0.201 0.298 115 N C -0.529 175.132 175.510 0.251 0.000 1.048 115 N CA -1.520 51.723 53.050 0.322 0.000 0.858 115 N CB 2.548 41.133 38.487 0.164 0.000 1.218 115 N HN -0.076 8.513 8.380 0.349 0.000 0.488 116 T N -0.596 114.100 114.554 0.237 0.000 2.922 116 T HA 0.472 4.938 4.350 0.193 0.000 0.285 116 T C 0.023 174.747 174.700 0.040 0.000 1.005 116 T CA -2.824 59.391 62.100 0.191 0.000 1.061 116 T CB 0.194 69.225 68.868 0.270 0.000 1.007 116 T HN 0.159 8.548 8.240 0.249 0.000 0.502 117 P HA -0.131 4.211 4.420 -0.129 0.000 0.208 117 P C 0.854 178.076 177.300 -0.131 0.000 1.200 117 P CA 2.432 65.489 63.100 -0.072 0.000 0.924 117 P CB 0.573 32.261 31.700 -0.020 0.000 0.774 118 E N -4.372 115.852 120.200 0.041 0.000 2.756 118 E HA 0.034 4.614 4.350 0.382 0.000 0.218 118 E C -1.289 175.452 176.600 0.235 0.000 1.042 118 E CA 0.121 56.651 56.400 0.218 0.000 1.713 118 E CB 1.376 31.198 29.700 0.202 0.000 2.443 118 E HN -0.094 8.304 8.360 0.063 0.000 1.080 119 G N -1.643 107.243 108.800 0.143 0.000 2.359 119 G HA2 -0.096 3.933 3.960 0.116 0.000 0.293 119 G HA3 -0.096 3.935 3.960 0.118 0.000 0.293 119 G C -2.381 172.566 174.900 0.079 0.000 1.300 119 G CA -0.294 44.875 45.100 0.115 0.000 0.888 119 G HN -0.633 7.721 8.290 0.107 0.000 0.541 120 S N -1.188 114.551 115.700 0.065 0.000 2.709 120 S HA 0.027 4.525 4.470 0.046 0.000 0.305 120 S C -0.779 173.846 174.600 0.042 0.000 0.974 120 S CA 0.426 58.655 58.200 0.048 0.000 0.837 120 S CB 1.049 64.272 63.200 0.039 0.000 1.032 120 S HN 0.225 8.576 8.310 0.068 0.000 0.461 121 G N 2.449 111.271 108.800 0.035 0.000 2.353 121 G HA2 -0.075 3.901 3.960 0.027 0.000 0.424 121 G HA3 -0.075 3.905 3.960 0.033 0.000 0.424 121 G C -2.465 172.452 174.900 0.028 0.000 1.320 121 G CA -0.036 45.082 45.100 0.031 0.000 0.995 121 G HN 0.053 8.363 8.290 0.034 0.000 0.580 122 P HA 0.096 4.528 4.420 0.020 0.000 0.237 122 P C -1.174 176.139 177.300 0.021 0.000 1.723 122 P CA -0.537 62.575 63.100 0.021 0.000 0.882 122 P CB -1.244 30.466 31.700 0.018 0.000 1.810 123 S N 1.090 116.805 115.700 0.024 0.000 2.576 123 S HA -0.165 4.318 4.470 0.021 0.000 0.272 123 S C 0.220 174.831 174.600 0.018 0.000 1.352 123 S CA 0.470 58.684 58.200 0.023 0.000 1.021 123 S CB 0.396 63.613 63.200 0.028 0.000 0.887 123 S HN -0.263 7.971 8.310 0.028 0.092 0.542 124 S N 1.100 116.808 115.700 0.014 0.000 3.718 124 S HA 0.139 4.616 4.470 0.011 0.000 0.238 124 S C -1.007 173.596 174.600 0.006 0.000 1.136 124 S CA 0.428 58.634 58.200 0.010 0.000 0.950 124 S CB 0.803 64.008 63.200 0.010 0.000 1.096 124 S HN 0.517 8.835 8.310 0.013 0.000 0.467 125 G N 0.000 108.803 108.800 0.005 0.000 5.446 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 125 G CA 0.000 45.100 45.100 0.000 0.000 0.502 125 G HN 0.000 8.294 8.290 0.007 0.000 0.925