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 2enq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNSA LRIKILCATY VNVNIRDIDK IYVRTGIYHG GEPLCDNVNT DATA SEQUENCE QRVPCSNPRW NEWLNYDIYI PDLPRAARLC LSICSVKGRK GAKEEHCPLA DATA SEQUENCE WGNINLFDYT DTLVSGKMAL NLWPVPHGLE DLLNPIGVTG SNPNKETPCL DATA SEQUENCE ELEFDWFS 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N -0.945 114.751 115.700 -0.006 0.000 2.543 2 S HA 0.202 4.667 4.470 -0.008 0.000 0.273 2 S C -0.082 174.515 174.600 -0.005 0.000 1.152 2 S CA -0.498 57.698 58.200 -0.008 0.000 0.910 2 S CB 2.204 65.397 63.200 -0.012 0.000 1.105 2 S HN -0.033 8.275 8.310 -0.004 0.000 0.465 3 S N 2.049 117.746 115.700 -0.004 0.000 2.393 3 S HA -0.206 4.264 4.470 0.001 0.000 0.234 3 S C -0.042 174.558 174.600 0.000 0.000 1.064 3 S CA 0.999 59.198 58.200 -0.001 0.000 1.088 3 S CB 0.257 63.456 63.200 -0.001 0.000 0.939 3 S HN 0.292 8.599 8.310 -0.006 0.000 0.448 4 G N -0.004 108.794 108.800 -0.003 0.000 2.599 4 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.440 4 G HA3 -0.205 3.757 3.960 0.002 0.000 0.440 4 G C -1.225 173.674 174.900 -0.002 0.000 1.018 4 G CA -0.274 44.825 45.100 -0.003 0.000 1.311 4 G HN -0.219 8.061 8.290 -0.007 0.006 0.604 5 S N 2.735 118.429 115.700 -0.011 0.000 2.697 5 S HA 0.313 4.782 4.470 -0.001 0.000 0.289 5 S C -0.264 174.318 174.600 -0.029 0.000 1.149 5 S CA -0.784 57.408 58.200 -0.013 0.000 0.850 5 S CB 2.499 65.691 63.200 -0.014 0.000 1.151 5 S HN -0.299 8.002 8.310 -0.016 0.000 0.491 6 S N -1.097 114.580 115.700 -0.037 0.000 3.350 6 S HA -0.297 4.125 4.470 -0.081 0.000 0.386 6 S C 0.028 174.586 174.600 -0.069 0.000 0.994 6 S CA 0.406 58.563 58.200 -0.072 0.000 1.164 6 S CB -0.147 62.995 63.200 -0.097 0.000 0.898 6 S HN 0.200 8.495 8.310 -0.025 0.000 0.468 7 G N 0.865 109.639 108.800 -0.043 0.000 3.860 7 G HA2 0.085 4.005 3.960 -0.066 0.000 0.269 7 G HA3 0.085 4.022 3.960 -0.039 0.000 0.269 7 G C -1.621 173.239 174.900 -0.066 0.000 1.112 7 G CA -0.722 44.346 45.100 -0.053 0.000 1.674 7 G HN 0.054 8.301 8.290 -0.024 0.028 0.628 8 N N 0.345 118.999 118.700 -0.077 0.000 2.466 8 N HA 0.240 4.915 4.740 -0.108 0.000 0.294 8 N C -0.885 174.518 175.510 -0.179 0.000 1.129 8 N CA -0.680 52.322 53.050 -0.079 0.000 0.931 8 N CB 1.886 40.419 38.487 0.077 0.000 1.193 8 N HN -0.675 7.595 8.380 -0.085 0.059 0.500 9 S N 0.774 116.323 115.700 -0.251 0.000 2.727 9 S HA 0.031 4.069 4.470 -0.719 0.000 0.249 9 S C -1.637 172.796 174.600 -0.278 0.000 1.079 9 S CA 1.193 59.095 58.200 -0.497 0.000 0.912 9 S CB 2.009 64.943 63.200 -0.442 0.000 0.861 9 S HN 0.380 8.442 8.310 -0.242 0.103 0.484 10 A N 1.616 124.363 122.820 -0.120 0.000 2.355 10 A HA 0.483 5.038 4.320 0.131 -0.157 0.317 10 A C -2.074 175.533 177.584 0.038 0.000 1.094 10 A CA -1.675 50.374 52.037 0.021 0.000 0.764 10 A CB 2.353 21.363 19.000 0.015 0.000 1.230 10 A HN -0.607 7.275 8.150 -0.227 0.131 0.448 11 L N 4.083 125.353 121.223 0.079 0.000 2.275 11 L HA 0.411 4.602 4.340 -0.250 0.000 0.288 11 L C -1.741 175.115 176.870 -0.023 0.000 1.046 11 L CA -0.600 54.171 54.840 -0.116 0.000 0.805 11 L CB 2.675 44.620 42.059 -0.190 0.000 1.193 11 L HN 0.168 8.478 8.230 0.132 0.000 0.426 12 R N 5.648 126.095 120.500 -0.090 0.000 2.476 12 R HA 0.623 5.237 4.340 0.265 -0.115 0.305 12 R C -2.066 174.268 176.300 0.057 0.000 0.965 12 R CA -1.804 54.386 56.100 0.150 0.000 0.867 12 R CB 2.219 32.708 30.300 0.316 0.000 1.176 12 R HN -0.296 7.786 8.270 -0.314 0.000 0.447 13 I N 3.572 124.211 120.570 0.115 0.000 2.509 13 I HA 0.779 5.037 4.170 -0.209 -0.213 0.293 13 I C -1.425 174.602 176.117 -0.149 0.000 1.020 13 I CA -1.562 59.682 61.300 -0.093 0.000 1.088 13 I CB 4.198 42.100 38.000 -0.162 0.000 1.267 13 I HN 0.693 9.078 8.210 0.290 0.000 0.430 14 K N 6.457 126.589 120.400 -0.447 0.000 2.221 14 K HA 0.622 4.823 4.320 -0.432 -0.140 0.258 14 K C -1.452 174.881 176.600 -0.446 0.000 0.944 14 K CA -1.695 54.222 56.287 -0.616 0.000 0.823 14 K CB 3.512 35.169 32.500 -1.406 0.000 1.113 14 K HN -0.113 7.834 8.250 -0.505 0.000 0.431 15 I N 5.047 125.422 120.570 -0.324 0.000 2.440 15 I HA 0.214 4.375 4.170 -0.245 -0.137 0.294 15 I C -0.600 175.459 176.117 -0.097 0.000 0.995 15 I CA -1.296 59.867 61.300 -0.227 0.000 1.306 15 I CB 0.089 37.903 38.000 -0.310 0.000 1.407 15 I HN 0.203 8.234 8.210 -0.298 0.000 0.501 16 L N 3.539 124.739 121.223 -0.039 0.000 2.416 16 L HA 0.342 4.671 4.340 -0.018 0.000 0.188 16 L C -0.136 176.814 176.870 0.132 0.000 1.145 16 L CA 0.435 55.280 54.840 0.008 0.000 0.826 16 L CB 1.917 43.947 42.059 -0.048 0.000 1.064 16 L HN 0.671 8.862 8.230 -0.066 0.000 0.490 17 C N -10.594 108.796 119.300 0.150 0.000 3.216 17 C HA 0.350 5.175 4.460 0.351 -0.154 0.346 17 C C -2.738 172.343 174.990 0.152 0.000 1.384 17 C CA -1.527 57.597 59.018 0.176 0.000 1.208 17 C CB 1.731 29.471 27.740 -0.001 0.000 1.483 17 C HN -0.564 7.716 8.230 0.084 0.000 0.453 18 A N -1.097 121.789 122.820 0.111 0.000 2.386 18 A HA 0.998 5.548 4.320 0.046 -0.202 0.308 18 A C -0.775 176.761 177.584 -0.080 0.000 1.128 18 A CA -0.913 51.159 52.037 0.058 0.000 0.789 18 A CB 2.533 21.626 19.000 0.155 0.000 1.325 18 A HN 0.009 8.181 8.150 0.037 0.000 0.437 19 T N -0.913 113.560 114.554 -0.133 0.000 2.916 19 T HA 0.294 4.435 4.350 -0.349 0.000 0.292 19 T C -0.909 173.646 174.700 -0.240 0.000 1.055 19 T CA -1.931 59.962 62.100 -0.345 0.000 1.009 19 T CB 2.102 70.621 68.868 -0.582 0.000 1.118 19 T HN -0.129 8.066 8.240 -0.075 0.000 0.497 20 Y N -1.286 118.990 120.300 -0.039 0.000 2.973 20 Y HA -0.352 4.174 4.550 -0.040 0.000 0.210 20 Y C -1.336 174.541 175.900 -0.039 0.000 1.191 20 Y CA -0.402 57.672 58.100 -0.042 0.000 0.991 20 Y CB -2.658 35.771 38.460 -0.051 0.000 1.231 20 Y HN 0.260 8.126 8.280 -0.691 0.000 0.504 21 V N -3.224 116.717 119.914 0.044 0.000 3.096 21 V HA -0.207 3.932 4.120 0.033 0.000 0.306 21 V C 1.630 177.742 176.094 0.030 0.000 1.088 21 V CA 0.069 62.385 62.300 0.026 0.000 1.129 21 V CB 0.522 32.343 31.823 -0.005 0.000 1.014 21 V HN -0.593 7.596 8.190 -0.006 -0.003 0.486 22 N N 1.832 120.544 118.700 0.020 0.000 2.441 22 N HA -0.090 4.660 4.740 0.017 0.000 0.225 22 N C -0.818 174.695 175.510 0.005 0.000 1.208 22 N CA 0.035 53.093 53.050 0.015 0.000 0.847 22 N CB -0.636 37.861 38.487 0.017 0.000 1.121 22 N HN 0.286 8.678 8.380 0.020 0.000 0.479 23 V N -2.742 117.172 119.914 -0.001 0.000 2.218 23 V HA 0.164 4.278 4.120 -0.011 0.000 0.261 23 V C -0.596 175.492 176.094 -0.009 0.000 1.142 23 V CA -0.725 61.569 62.300 -0.011 0.000 0.965 23 V CB -0.571 31.237 31.823 -0.025 0.000 1.190 23 V HN -0.929 7.133 8.190 0.003 0.130 0.478 24 N N 4.858 123.555 118.700 -0.006 0.000 2.131 24 N HA -0.082 4.656 4.740 -0.003 0.000 0.190 24 N C 0.802 176.307 175.510 -0.009 0.000 1.055 24 N CA 0.793 53.840 53.050 -0.005 0.000 0.853 24 N CB 0.106 38.591 38.487 -0.004 0.000 1.035 24 N HN -0.270 8.107 8.380 -0.005 0.000 0.440 25 I N -2.808 117.757 120.570 -0.009 0.000 3.495 25 I HA -0.112 4.053 4.170 -0.008 0.000 0.273 25 I C -0.089 176.021 176.117 -0.012 0.000 1.313 25 I CA 0.988 62.282 61.300 -0.009 0.000 1.313 25 I CB 0.507 38.502 38.000 -0.007 0.000 1.355 25 I HN -0.448 7.757 8.210 -0.008 0.000 0.623 26 R N -0.850 119.643 120.500 -0.012 0.000 2.886 26 R HA 0.270 4.598 4.340 -0.018 0.000 0.306 26 R C -1.655 174.638 176.300 -0.013 0.000 1.300 26 R CA -0.998 55.093 56.100 -0.015 0.000 1.441 26 R CB 0.455 30.746 30.300 -0.015 0.000 1.328 26 R HN 0.150 8.414 8.270 -0.010 0.000 0.629 27 D N -0.195 120.199 120.400 -0.011 0.000 2.461 27 D HA 0.159 4.795 4.640 -0.007 0.000 0.266 27 D C -0.036 176.259 176.300 -0.008 0.000 1.085 27 D CA -0.266 53.729 54.000 -0.008 0.000 0.887 27 D CB 0.872 41.670 40.800 -0.003 0.000 1.309 27 D HN -0.049 8.314 8.370 -0.012 0.000 0.498 28 I N 0.969 121.531 120.570 -0.012 0.000 2.845 28 I HA -0.421 3.744 4.170 -0.009 0.000 0.296 28 I C -0.115 175.990 176.117 -0.019 0.000 1.216 28 I CA 1.715 63.006 61.300 -0.015 0.000 1.438 28 I CB 0.128 38.114 38.000 -0.024 0.000 1.342 28 I HN -0.407 7.795 8.210 -0.013 0.000 0.577 29 D N 7.394 127.786 120.400 -0.014 0.000 2.146 29 D HA -0.120 4.511 4.640 -0.016 0.000 0.209 29 D C 0.170 176.456 176.300 -0.024 0.000 0.973 29 D CA 2.709 56.700 54.000 -0.014 0.000 0.860 29 D CB 1.333 42.131 40.800 -0.002 0.000 1.015 29 D HN 0.282 8.647 8.370 -0.008 0.000 0.465 30 K N -5.992 114.396 120.400 -0.020 0.000 2.367 30 K HA 0.494 4.858 4.320 -0.047 -0.073 0.272 30 K C -1.570 175.020 176.600 -0.016 0.000 1.046 30 K CA -1.896 54.377 56.287 -0.023 0.000 0.895 30 K CB 4.859 37.359 32.500 0.001 0.000 1.512 30 K HN -0.700 7.541 8.250 -0.014 0.000 0.433 31 I N -6.649 113.927 120.570 0.010 0.000 3.279 31 I HA 0.608 4.829 4.170 -0.035 -0.072 0.315 31 I C -2.542 173.726 176.117 0.251 0.000 1.225 31 I CA -1.700 59.621 61.300 0.036 0.000 0.947 31 I CB 4.118 42.117 38.000 -0.001 0.000 1.293 31 I HN 0.598 8.714 8.210 0.004 0.096 0.468 32 Y N -4.708 115.737 120.300 0.242 0.000 2.689 32 Y HA 0.676 5.567 4.550 0.569 0.000 0.333 32 Y C -3.084 172.919 175.900 0.171 0.000 1.208 32 Y CA -1.783 56.498 58.100 0.301 0.000 1.055 32 Y CB 2.551 41.088 38.460 0.130 0.000 1.304 32 Y HN 0.251 8.427 8.280 -0.173 0.000 0.455 33 V N -0.390 119.684 119.914 0.266 0.000 2.604 33 V HA 0.427 4.679 4.120 -0.008 -0.137 0.305 33 V C -1.560 174.636 176.094 0.171 0.000 1.043 33 V CA -1.722 60.581 62.300 0.006 0.000 0.888 33 V CB 3.609 35.154 31.823 -0.464 0.000 0.995 33 V HN 0.449 8.789 8.190 0.250 0.000 0.429 34 R N 6.763 127.372 120.500 0.182 0.000 2.393 34 R HA 0.818 5.408 4.340 0.130 -0.172 0.315 34 R C -1.033 175.343 176.300 0.127 0.000 0.952 34 R CA -1.572 54.636 56.100 0.180 0.000 0.842 34 R CB 2.533 32.999 30.300 0.277 0.000 1.163 34 R HN 0.538 8.887 8.270 0.131 0.000 0.450 35 T N 3.960 118.576 114.554 0.102 0.000 2.912 35 T HA 1.104 5.797 4.350 0.214 -0.214 0.288 35 T C -1.038 173.827 174.700 0.274 0.000 1.030 35 T CA -3.010 59.211 62.100 0.202 0.000 1.020 35 T CB 3.355 72.388 68.868 0.275 0.000 1.056 35 T HN 0.810 9.073 8.240 0.038 0.000 0.480 36 G N -0.021 109.020 108.800 0.402 0.000 2.466 36 G HA2 0.250 4.439 3.960 0.382 0.000 0.291 36 G HA3 0.250 4.470 3.960 0.434 0.000 0.291 36 G C -3.392 171.760 174.900 0.420 0.000 1.460 36 G CA 0.366 45.714 45.100 0.412 0.000 0.791 36 G HN -0.042 8.478 8.290 0.384 0.000 0.505 37 I N -0.203 120.517 120.570 0.250 0.000 2.509 37 I HA 1.006 5.591 4.170 0.337 -0.213 0.293 37 I C -1.361 174.794 176.117 0.063 0.000 1.020 37 I CA -1.484 59.952 61.300 0.227 0.000 1.088 37 I CB 3.408 41.484 38.000 0.128 0.000 1.267 37 I HN 0.299 8.566 8.210 0.094 0.000 0.430 38 Y N 3.267 123.632 120.300 0.108 0.000 2.553 38 Y HA 0.389 5.076 4.550 0.124 -0.062 0.347 38 Y C -1.449 174.536 175.900 0.141 0.000 1.019 38 Y CA -1.736 56.433 58.100 0.115 0.000 1.032 38 Y CB 4.169 42.680 38.460 0.085 0.000 1.284 38 Y HN -0.123 8.419 8.280 0.437 0.000 0.466 39 H N 1.791 120.972 119.070 0.184 0.000 2.691 39 H HA 0.278 4.914 4.556 0.134 0.000 0.281 39 H C 0.384 175.777 175.328 0.109 0.000 1.121 39 H CA -1.695 54.430 56.048 0.128 0.000 1.254 39 H CB 1.101 30.916 29.762 0.089 0.000 1.390 39 H HN 0.792 9.271 8.280 0.332 0.000 0.491 40 G N 7.257 116.216 108.800 0.266 0.000 2.198 40 G HA2 -0.380 3.655 3.960 0.126 0.000 0.257 40 G HA3 -0.380 3.747 3.960 0.279 0.000 0.257 40 G C -0.177 174.811 174.900 0.145 0.000 1.042 40 G CA 0.290 45.515 45.100 0.208 0.000 0.791 40 G HN 0.743 9.112 8.290 0.132 0.000 0.502 41 G N -2.381 106.504 108.800 0.143 0.000 2.268 41 G HA2 -0.432 3.537 3.960 0.015 0.000 0.240 41 G HA3 -0.432 3.556 3.960 0.047 0.000 0.240 41 G C -0.064 174.948 174.900 0.187 0.000 1.010 41 G CA -0.218 44.936 45.100 0.089 0.000 0.618 41 G HN 0.290 8.682 8.290 0.171 0.000 0.516 42 E N 2.431 122.768 120.200 0.228 0.000 2.301 42 E HA 0.401 4.878 4.350 0.212 0.000 0.275 42 E C -2.132 174.639 176.600 0.285 0.000 1.030 42 E CA -2.543 53.991 56.400 0.223 0.000 0.852 42 E CB 0.817 30.585 29.700 0.113 0.000 1.060 42 E HN -0.597 7.789 8.360 0.211 0.101 0.401 43 P HA 0.013 3.833 4.420 -1.001 0.000 0.272 43 P C -1.316 175.874 177.300 -0.183 0.000 1.230 43 P CA 0.367 63.308 63.100 -0.266 0.000 0.788 43 P CB 0.963 32.572 31.700 -0.152 0.000 0.949 44 L N -0.623 120.435 121.223 -0.274 0.000 2.694 44 L HA 0.249 4.554 4.340 -0.058 0.000 0.228 44 L C 0.101 176.916 176.870 -0.092 0.000 1.048 44 L CA 1.064 55.840 54.840 -0.107 0.000 0.887 44 L CB 1.829 43.867 42.059 -0.034 0.000 1.265 44 L HN 0.385 8.309 8.230 -0.509 0.000 0.492 45 C N -2.305 116.914 119.300 -0.137 0.000 3.318 45 C HA 0.142 4.568 4.460 -0.057 0.000 0.322 45 C C -1.432 173.507 174.990 -0.085 0.000 1.398 45 C CA -1.296 57.678 59.018 -0.073 0.000 1.339 45 C CB 2.247 29.977 27.740 -0.016 0.000 1.668 45 C HN -0.271 7.815 8.230 -0.240 0.000 0.462 46 D N 1.450 121.825 120.400 -0.042 0.000 2.443 46 D HA -0.099 4.525 4.640 -0.026 0.000 0.234 46 D C -0.714 175.575 176.300 -0.017 0.000 1.172 46 D CA 1.105 55.088 54.000 -0.028 0.000 0.878 46 D CB 0.966 41.753 40.800 -0.021 0.000 1.204 46 D HN 0.091 8.443 8.370 -0.030 0.000 0.453 47 N N 0.614 119.317 118.700 0.004 0.000 2.476 47 N HA 0.040 4.807 4.740 0.046 0.000 0.275 47 N C -0.747 174.738 175.510 -0.041 0.000 1.190 47 N CA -0.223 52.844 53.050 0.028 0.000 0.977 47 N CB 1.664 40.213 38.487 0.104 0.000 1.200 47 N HN -0.110 8.276 8.380 0.011 0.000 0.515 48 V N -0.445 119.409 119.914 -0.099 0.000 2.715 48 V HA 0.296 4.330 4.120 -0.144 0.000 0.310 48 V C -1.588 174.428 176.094 -0.129 0.000 1.054 48 V CA -1.660 60.529 62.300 -0.184 0.000 0.928 48 V CB 2.402 33.973 31.823 -0.420 0.000 1.007 48 V HN 0.686 8.836 8.190 -0.065 0.000 0.437 49 N N 1.865 120.492 118.700 -0.123 0.000 2.238 49 N HA 0.921 5.856 4.740 -0.047 -0.224 0.302 49 N C -0.291 175.161 175.510 -0.096 0.000 1.072 49 N CA -1.765 51.226 53.050 -0.099 0.000 0.792 49 N CB 3.565 41.944 38.487 -0.179 0.000 1.425 49 N HN 0.077 8.381 8.380 -0.128 0.000 0.478 50 T N -1.252 113.255 114.554 -0.077 0.000 2.874 50 T HA 0.148 4.448 4.350 -0.084 0.000 0.281 50 T C 0.470 175.240 174.700 0.117 0.000 0.994 50 T CA -1.183 60.869 62.100 -0.080 0.000 1.015 50 T CB 2.028 70.635 68.868 -0.435 0.000 1.028 50 T HN 0.473 8.689 8.240 -0.041 0.000 0.523 51 Q N -0.824 119.095 119.800 0.198 0.000 2.726 51 Q HA -0.297 4.120 4.340 0.129 0.000 0.242 51 Q C -0.096 176.103 176.000 0.331 0.000 1.130 51 Q CA 1.015 56.952 55.803 0.223 0.000 1.031 51 Q CB 0.547 29.407 28.738 0.202 0.000 1.326 51 Q HN 0.097 8.470 8.270 0.172 0.000 0.572 52 R N -0.289 120.329 120.500 0.196 0.000 2.207 52 R HA 0.707 5.460 4.340 0.272 -0.250 0.334 52 R C -0.002 176.331 176.300 0.054 0.000 1.013 52 R CA -0.805 55.396 56.100 0.169 0.000 0.858 52 R CB 0.047 30.410 30.300 0.104 0.000 1.094 52 R HN 0.299 8.647 8.270 0.130 0.000 0.457 53 V N -0.556 119.337 119.914 -0.035 0.000 2.815 53 V HA 0.672 4.699 4.120 -0.154 0.000 0.314 53 V C -2.558 173.421 176.094 -0.192 0.000 1.064 53 V CA -4.339 57.830 62.300 -0.219 0.000 0.952 53 V CB 3.089 34.564 31.823 -0.580 0.000 1.020 53 V HN 0.421 8.640 8.190 0.047 0.000 0.439 54 P HA 0.259 4.620 4.420 -0.098 0.000 0.271 54 P C 1.508 178.708 177.300 -0.167 0.000 1.216 54 P CA -0.825 62.194 63.100 -0.135 0.000 0.771 54 P CB 0.437 32.071 31.700 -0.110 0.000 0.864 55 C N 3.894 123.120 119.300 -0.124 0.000 2.391 55 C HA -0.387 3.988 4.460 -0.141 0.000 0.276 55 C C 1.019 175.933 174.990 -0.127 0.000 1.217 55 C CA 2.588 61.534 59.018 -0.120 0.000 1.766 55 C CB -1.739 25.955 27.740 -0.076 0.000 2.046 55 C HN 0.619 8.793 8.230 -0.094 0.000 0.475 56 S N -0.936 114.700 115.700 -0.106 0.000 2.402 56 S HA -0.201 4.219 4.470 -0.084 0.000 0.233 56 S C -0.361 174.164 174.600 -0.126 0.000 1.030 56 S CA 2.144 60.285 58.200 -0.098 0.000 1.003 56 S CB 0.100 63.253 63.200 -0.079 0.000 0.813 56 S HN -0.062 8.187 8.310 -0.094 0.005 0.477 57 N N -0.664 117.936 118.700 -0.166 0.000 2.762 57 N HA 0.335 4.966 4.740 -0.182 0.000 0.252 57 N C -2.145 173.166 175.510 -0.332 0.000 1.269 57 N CA -2.619 50.308 53.050 -0.205 0.000 0.799 57 N CB 1.735 40.120 38.487 -0.170 0.000 1.173 57 N HN -0.333 7.789 8.380 -0.170 0.155 0.516 58 P HA -0.085 3.830 4.420 -0.843 0.000 0.239 58 P C -0.615 176.173 177.300 -0.852 0.000 1.184 58 P CA 0.240 62.942 63.100 -0.663 0.000 0.760 58 P CB 0.321 31.788 31.700 -0.388 0.000 0.884 59 R N -1.871 118.344 120.500 -0.474 0.000 2.484 59 R HA -0.226 4.178 4.340 -0.144 -0.150 0.293 59 R C -0.422 175.673 176.300 -0.341 0.000 1.023 59 R CA 0.919 56.849 56.100 -0.282 0.000 1.037 59 R CB -0.204 29.998 30.300 -0.165 0.000 0.951 59 R HN -0.404 7.532 8.270 -0.366 0.114 0.418 60 W N 3.828 125.091 121.300 -0.062 0.000 3.103 60 W HA 0.117 4.754 4.660 -0.037 0.000 0.258 60 W C -0.557 175.923 176.519 -0.064 0.000 1.001 60 W CA 1.407 58.720 57.345 -0.055 0.000 1.940 60 W CB 0.701 30.125 29.460 -0.060 0.000 1.116 60 W HN 0.630 8.831 8.180 0.226 0.114 0.600 61 N N -3.227 115.569 118.700 0.159 0.000 2.738 61 N HA -0.358 4.427 4.740 -0.056 -0.078 0.249 61 N C -1.661 173.860 175.510 0.018 0.000 1.047 61 N CA 1.305 54.368 53.050 0.021 0.000 0.707 61 N CB -1.987 36.511 38.487 0.018 0.000 0.937 61 N HN -0.237 8.264 8.380 0.202 0.000 0.545 62 E N -1.172 119.029 120.200 0.002 0.000 2.288 62 E HA 0.313 4.728 4.350 0.107 0.000 0.268 62 E C -1.953 174.599 176.600 -0.079 0.000 0.885 62 E CA -1.794 54.628 56.400 0.036 0.000 0.767 62 E CB 3.462 33.227 29.700 0.108 0.000 1.220 62 E HN -0.795 7.568 8.360 0.006 0.000 0.427 63 W N 1.699 122.992 121.300 -0.011 0.000 2.358 63 W HA -0.051 4.589 4.660 -0.034 0.000 0.307 63 W C -0.807 175.690 176.519 -0.037 0.000 1.203 63 W CA -0.203 57.126 57.345 -0.028 0.000 1.279 63 W CB 0.602 30.044 29.460 -0.030 0.000 1.264 63 W HN 0.223 8.626 8.180 0.371 0.000 0.474 64 L N 5.936 127.228 121.223 0.116 0.000 2.272 64 L HA 0.311 4.646 4.340 -0.009 0.000 0.289 64 L C -1.753 175.166 176.870 0.081 0.000 1.032 64 L CA -1.957 52.892 54.840 0.014 0.000 0.810 64 L CB 2.428 44.420 42.059 -0.111 0.000 1.205 64 L HN 0.830 8.985 8.230 0.051 0.105 0.422 65 N N 4.101 122.813 118.700 0.019 0.000 2.456 65 N HA 0.102 4.983 4.740 0.235 0.000 0.288 65 N C -1.428 174.065 175.510 -0.029 0.000 1.059 65 N CA -1.033 52.077 53.050 0.099 0.000 0.946 65 N CB 1.523 40.071 38.487 0.102 0.000 1.150 65 N HN 0.132 8.498 8.380 -0.024 0.000 0.479 66 Y N 0.230 120.559 120.300 0.049 0.000 2.360 66 Y HA 0.127 4.699 4.550 0.037 0.000 0.337 66 Y C 0.588 176.524 175.900 0.061 0.000 1.039 66 Y CA -0.412 57.715 58.100 0.045 0.000 1.109 66 Y CB 2.079 40.564 38.460 0.041 0.000 1.201 66 Y HN -0.259 8.275 8.280 0.424 0.000 0.458 67 D N 4.864 125.361 120.400 0.162 0.000 2.663 67 D HA 0.029 4.738 4.640 0.115 0.000 0.243 67 D C -0.668 175.718 176.300 0.144 0.000 1.218 67 D CA -0.132 53.938 54.000 0.117 0.000 0.846 67 D CB -1.089 39.742 40.800 0.053 0.000 1.014 67 D HN 0.381 8.821 8.370 0.116 0.000 0.476 68 I N -7.224 113.471 120.570 0.208 0.000 2.822 68 I HA 0.252 4.528 4.170 0.176 0.000 0.312 68 I C -2.225 174.074 176.117 0.304 0.000 1.011 68 I CA -1.924 59.503 61.300 0.212 0.000 1.105 68 I CB 2.770 40.883 38.000 0.187 0.000 1.291 68 I HN -0.826 7.406 8.210 0.250 0.128 0.474 69 Y N 3.125 123.478 120.300 0.089 0.000 2.328 69 Y HA 0.609 5.447 4.550 0.077 -0.242 0.336 69 Y C 0.614 176.579 175.900 0.107 0.000 0.960 69 Y CA -2.327 55.823 58.100 0.083 0.000 1.134 69 Y CB 1.591 40.088 38.460 0.062 0.000 1.166 69 Y HN -0.063 8.399 8.280 0.304 0.000 0.464 70 I N 7.154 127.685 120.570 -0.064 0.000 2.099 70 I HA -0.313 3.908 4.170 0.086 0.000 0.239 70 I C -0.134 175.982 176.117 -0.002 0.000 1.066 70 I CA 4.619 65.911 61.300 -0.014 0.000 1.324 70 I CB -2.118 35.845 38.000 -0.062 0.000 1.037 70 I HN 0.293 8.260 8.210 -0.203 0.122 0.401 71 P HA -0.050 4.360 4.420 -0.016 0.000 0.239 71 P C -0.930 176.425 177.300 0.092 0.000 1.184 71 P CA 1.450 64.523 63.100 -0.045 0.000 0.760 71 P CB -0.766 30.857 31.700 -0.127 0.000 0.884 72 D N -2.264 118.240 120.400 0.173 0.000 2.520 72 D HA 0.106 4.847 4.640 0.168 0.000 0.223 72 D C -0.930 175.492 176.300 0.202 0.000 1.186 72 D CA -0.837 53.294 54.000 0.217 0.000 0.821 72 D CB 2.061 43.049 40.800 0.312 0.000 1.072 72 D HN -0.454 7.761 8.370 0.146 0.243 0.518 73 L N 2.026 123.384 121.223 0.225 0.000 2.278 73 L HA 0.354 4.833 4.340 0.232 0.000 0.287 73 L C -2.197 174.873 176.870 0.334 0.000 1.072 73 L CA -3.454 51.550 54.840 0.273 0.000 0.819 73 L CB 0.505 42.719 42.059 0.259 0.000 1.176 73 L HN -0.539 7.692 8.230 0.211 0.126 0.435 74 P HA 0.195 4.672 4.420 0.094 0.000 0.271 74 P C 0.393 177.787 177.300 0.157 0.000 1.218 74 P CA -0.684 62.524 63.100 0.180 0.000 0.780 74 P CB 1.041 32.916 31.700 0.292 0.000 0.901 75 R N 2.032 122.473 120.500 -0.098 0.000 2.105 75 R HA -0.312 3.897 4.340 -0.218 0.000 0.239 75 R C 1.272 177.559 176.300 -0.021 0.000 1.135 75 R CA 2.379 58.373 56.100 -0.175 0.000 0.967 75 R CB -1.267 28.836 30.300 -0.328 0.000 0.861 75 R HN 0.500 8.683 8.270 -0.146 0.000 0.442 76 A N -3.160 119.542 122.820 -0.196 0.000 1.972 76 A HA -0.138 4.067 4.320 -0.191 0.000 0.219 76 A C -0.287 177.104 177.584 -0.321 0.000 1.169 76 A CA 1.260 53.069 52.037 -0.380 0.000 0.635 76 A CB -0.238 18.240 19.000 -0.870 0.000 0.810 76 A HN -0.062 7.956 8.150 -0.194 0.015 0.446 77 A N -3.185 119.497 122.820 -0.230 0.000 2.366 77 A HA 0.393 4.950 4.320 0.001 -0.237 0.250 77 A C -0.738 176.898 177.584 0.086 0.000 1.099 77 A CA -0.269 51.769 52.037 0.002 0.000 0.794 77 A CB 1.083 20.157 19.000 0.123 0.000 1.056 77 A HN -0.683 7.212 8.150 -0.209 0.129 0.499 78 R N -5.413 115.153 120.500 0.110 0.000 2.756 78 R HA 0.149 4.522 4.340 0.056 0.000 0.273 78 R C -2.750 173.626 176.300 0.125 0.000 1.030 78 R CA -1.295 54.863 56.100 0.096 0.000 0.887 78 R CB 2.051 32.410 30.300 0.098 0.000 1.274 78 R HN -0.383 7.974 8.270 0.145 0.000 0.461 79 L N 0.172 121.461 121.223 0.111 0.000 2.307 79 L HA 0.642 5.218 4.340 0.151 -0.145 0.282 79 L C -1.726 175.249 176.870 0.176 0.000 1.051 79 L CA -1.233 53.687 54.840 0.134 0.000 0.804 79 L CB 3.114 45.228 42.059 0.092 0.000 1.197 79 L HN 0.172 8.458 8.230 0.093 0.000 0.431 80 C N 5.043 124.469 119.300 0.211 0.000 2.482 80 C HA 0.906 5.655 4.460 0.196 -0.172 0.317 80 C C -1.886 173.224 174.990 0.200 0.000 1.197 80 C CA -3.648 55.486 59.018 0.193 0.000 1.432 80 C CB 2.094 29.910 27.740 0.126 0.000 2.062 80 C HN 0.944 9.325 8.230 0.252 0.000 0.471 81 L N -0.945 120.392 121.223 0.190 0.000 2.350 81 L HA 1.098 5.775 4.340 0.155 -0.244 0.260 81 L C -1.186 175.792 176.870 0.180 0.000 1.015 81 L CA -1.604 53.330 54.840 0.156 0.000 0.821 81 L CB 3.663 45.779 42.059 0.095 0.000 1.370 81 L HN 0.996 9.353 8.230 0.212 0.000 0.416 82 S N -2.222 113.562 115.700 0.140 0.000 2.543 82 S HA 0.320 4.999 4.470 0.193 -0.093 0.273 82 S C -1.325 173.318 174.600 0.071 0.000 1.152 82 S CA -0.593 57.702 58.200 0.159 0.000 0.910 82 S CB 2.408 65.727 63.200 0.200 0.000 1.105 82 S HN 0.105 8.478 8.310 0.106 0.000 0.465 83 I N 2.959 123.558 120.570 0.049 0.000 2.428 83 I HA 0.171 4.429 4.170 -0.052 -0.120 0.289 83 I C -0.478 175.579 176.117 -0.100 0.000 1.019 83 I CA 0.114 61.403 61.300 -0.019 0.000 1.351 83 I CB 1.124 39.147 38.000 0.038 0.000 1.412 83 I HN -0.282 7.980 8.210 0.086 0.000 0.513 84 C N 6.193 125.293 119.300 -0.334 0.000 2.802 84 C HA 0.806 5.330 4.460 -0.196 -0.181 0.307 84 C C -1.216 173.498 174.990 -0.460 0.000 1.222 84 C CA -2.561 56.194 59.018 -0.439 0.000 1.580 84 C CB 4.043 31.375 27.740 -0.679 0.000 2.119 84 C HN 0.565 8.538 8.230 -0.427 0.000 0.479 85 S N 1.916 117.471 115.700 -0.243 0.000 2.456 85 S HA 0.310 4.680 4.470 -0.166 0.000 0.316 85 S C -1.318 173.206 174.600 -0.128 0.000 1.089 85 S CA -1.040 57.068 58.200 -0.154 0.000 1.101 85 S CB 1.430 64.589 63.200 -0.068 0.000 0.995 85 S HN 0.676 8.788 8.310 -0.153 0.106 0.468 86 V N 4.694 124.530 119.914 -0.130 0.000 2.398 86 V HA 0.524 4.811 4.120 -0.131 -0.246 0.286 86 V C -2.523 173.556 176.094 -0.025 0.000 1.026 86 V CA -1.931 60.289 62.300 -0.133 0.000 0.868 86 V CB 1.878 33.565 31.823 -0.228 0.000 0.982 86 V HN -0.055 8.073 8.190 -0.104 0.000 0.443 87 K N 8.057 128.473 120.400 0.026 0.000 2.565 87 K HA 0.430 4.763 4.320 0.023 0.000 0.251 87 K C -1.971 174.663 176.600 0.056 0.000 0.956 87 K CA -0.741 55.565 56.287 0.032 0.000 0.809 87 K CB 2.985 35.497 32.500 0.019 0.000 1.267 87 K HN -0.100 8.253 8.250 0.062 -0.066 0.438 88 G N 1.860 110.689 108.800 0.049 0.000 3.140 88 G HA2 0.534 4.578 3.960 0.057 0.000 0.271 88 G HA3 0.534 4.573 3.960 0.058 -0.044 0.271 88 G C -1.352 173.568 174.900 0.034 0.000 1.370 88 G CA -1.240 43.890 45.100 0.051 0.000 1.014 88 G HN -0.062 8.251 8.290 0.038 0.000 0.541 89 R N -2.466 118.053 120.500 0.031 0.000 2.892 89 R HA 0.239 4.591 4.340 0.020 0.000 0.265 89 R C -0.803 175.509 176.300 0.020 0.000 1.025 89 R CA -1.724 54.389 56.100 0.022 0.000 0.982 89 R CB 3.584 33.896 30.300 0.020 0.000 1.185 89 R HN 0.044 8.336 8.270 0.035 0.000 0.484 90 K N 1.855 122.264 120.400 0.015 0.000 2.405 90 K HA -0.269 4.059 4.320 0.014 0.000 0.276 90 K C 1.162 177.770 176.600 0.014 0.000 1.099 90 K CA 2.161 58.456 56.287 0.013 0.000 1.120 90 K CB -0.447 32.059 32.500 0.010 0.000 0.877 90 K HN 0.385 8.643 8.250 0.014 0.000 0.472 91 G N 3.930 112.739 108.800 0.015 0.000 2.320 91 G HA2 -0.352 3.616 3.960 0.013 0.000 0.242 91 G HA3 -0.352 3.615 3.960 0.012 0.000 0.242 91 G C -1.165 173.745 174.900 0.017 0.000 1.033 91 G CA -0.275 44.834 45.100 0.014 0.000 0.620 91 G HN 0.401 8.701 8.290 0.016 0.000 0.517 92 A N 0.910 123.741 122.820 0.020 0.000 2.279 92 A HA 0.244 4.577 4.320 0.020 0.000 0.303 92 A C -0.130 177.473 177.584 0.031 0.000 1.108 92 A CA -0.602 51.449 52.037 0.023 0.000 0.830 92 A CB 0.976 19.990 19.000 0.023 0.000 1.106 92 A HN -0.431 7.505 8.150 0.019 0.225 0.493 93 K N 0.324 120.744 120.400 0.034 0.000 2.132 93 K HA -0.034 4.313 4.320 0.045 0.000 0.240 93 K C -0.375 176.266 176.600 0.067 0.000 1.036 93 K CA 0.240 56.554 56.287 0.045 0.000 0.888 93 K CB 0.685 33.206 32.500 0.035 0.000 1.071 93 K HN 0.219 8.486 8.250 0.028 0.000 0.502 94 E N -1.027 119.235 120.200 0.103 0.000 2.280 94 E HA -0.088 4.500 4.350 0.110 -0.172 0.261 94 E C -1.008 175.714 176.600 0.203 0.000 1.088 94 E CA -0.384 56.107 56.400 0.152 0.000 0.915 94 E CB 1.046 30.867 29.700 0.203 0.000 1.141 94 E HN 0.071 8.493 8.360 0.104 0.000 0.433 95 E N 0.091 120.433 120.200 0.237 0.000 2.241 95 E HA 0.280 4.769 4.350 0.231 0.000 0.263 95 E C -1.498 175.310 176.600 0.345 0.000 0.882 95 E CA -1.286 55.262 56.400 0.248 0.000 0.769 95 E CB 2.634 32.410 29.700 0.126 0.000 1.185 95 E HN -0.008 8.426 8.360 0.184 0.036 0.415 96 H N 5.216 124.345 119.070 0.098 0.000 2.488 96 H HA 0.498 5.360 4.556 0.116 -0.236 0.322 96 H C -0.459 174.910 175.328 0.070 0.000 1.078 96 H CA -1.213 54.908 56.048 0.121 0.000 1.260 96 H CB 1.261 31.156 29.762 0.221 0.000 1.425 96 H HN 0.319 8.834 8.280 0.391 0.000 0.471 97 C N 4.576 123.951 119.300 0.125 0.000 2.431 97 C HA 0.467 4.984 4.460 0.096 0.000 0.321 97 C C -2.176 172.836 174.990 0.037 0.000 1.202 97 C CA -3.439 55.624 59.018 0.076 0.000 1.398 97 C CB 3.164 30.935 27.740 0.050 0.000 2.047 97 C HN 0.402 8.669 8.230 0.060 0.000 0.465 98 P HA 0.203 4.787 4.420 0.042 -0.139 0.271 98 P C -1.575 175.769 177.300 0.074 0.000 1.216 98 P CA -0.004 63.137 63.100 0.068 0.000 0.776 98 P CB 0.823 32.584 31.700 0.100 0.000 0.881 99 L N -0.674 120.595 121.223 0.076 0.000 2.614 99 L HA 0.318 4.701 4.340 0.070 0.000 0.185 99 L C -0.142 176.796 176.870 0.114 0.000 1.098 99 L CA 0.138 55.022 54.840 0.074 0.000 0.852 99 L CB 1.195 43.274 42.059 0.033 0.000 1.213 99 L HN 0.599 8.871 8.230 0.070 0.000 0.491 100 A N -5.045 117.848 122.820 0.121 0.000 2.524 100 A HA 0.757 5.250 4.320 0.088 -0.121 0.286 100 A C -2.223 175.505 177.584 0.239 0.000 1.203 100 A CA -1.325 50.769 52.037 0.095 0.000 0.736 100 A CB 3.729 22.716 19.000 -0.023 0.000 1.322 100 A HN -0.738 7.474 8.150 0.103 0.000 0.424 101 W N -5.401 115.971 121.300 0.121 0.000 3.571 101 W HA 0.499 5.381 4.660 0.085 -0.171 0.294 101 W C -2.403 174.234 176.519 0.196 0.000 1.257 101 W CA -1.558 55.860 57.345 0.122 0.000 1.206 101 W CB 1.902 31.419 29.460 0.095 0.000 1.325 101 W HN 0.478 8.452 8.180 -0.343 0.000 0.546 102 G N -0.395 108.641 108.800 0.393 0.000 2.719 102 G HA2 0.423 4.610 3.960 0.378 0.000 0.298 102 G HA3 0.423 4.496 3.960 0.188 0.000 0.298 102 G C -3.240 171.863 174.900 0.337 0.000 1.433 102 G CA -0.516 44.778 45.100 0.323 0.000 1.034 102 G HN 0.948 9.354 8.290 0.377 0.110 0.517 103 N N 4.434 123.348 118.700 0.356 0.000 2.417 103 N HA 0.709 5.746 4.740 0.229 -0.160 0.274 103 N C -1.365 174.272 175.510 0.212 0.000 0.987 103 N CA -0.559 52.646 53.050 0.259 0.000 0.912 103 N CB 2.719 41.348 38.487 0.236 0.000 1.177 103 N HN -0.159 8.469 8.380 0.414 0.000 0.490 104 I N 2.897 123.578 120.570 0.185 0.000 2.378 104 I HA 0.167 4.436 4.170 0.165 0.000 0.291 104 I C -1.493 174.698 176.117 0.123 0.000 0.992 104 I CA -1.321 60.081 61.300 0.170 0.000 1.154 104 I CB 2.669 40.807 38.000 0.229 0.000 1.315 104 I HN 0.684 8.900 8.210 0.183 0.104 0.448 105 N N 8.210 126.969 118.700 0.098 0.000 2.400 105 N HA -0.095 4.693 4.740 0.081 0.000 0.278 105 N C 0.301 175.809 175.510 -0.003 0.000 1.247 105 N CA 0.681 53.773 53.050 0.071 0.000 0.970 105 N CB -0.645 37.897 38.487 0.091 0.000 1.312 105 N HN 0.499 8.943 8.380 0.108 0.000 0.488 106 L N 0.540 121.727 121.223 -0.061 0.000 2.151 106 L HA -0.391 3.822 4.340 -0.213 0.000 0.215 106 L C -0.265 176.331 176.870 -0.457 0.000 1.084 106 L CA 2.885 57.565 54.840 -0.266 0.000 0.764 106 L CB 0.271 42.120 42.059 -0.349 0.000 0.891 106 L HN -0.384 7.842 8.230 -0.005 0.000 0.435 107 F N -4.610 115.305 119.950 -0.059 0.000 2.361 107 F HA 0.077 4.519 4.527 -0.142 0.000 0.364 107 F C -0.827 174.944 175.800 -0.048 0.000 1.117 107 F CA -1.377 56.570 58.000 -0.089 0.000 1.071 107 F CB 0.446 39.396 39.000 -0.083 0.000 1.188 107 F HN -0.644 7.657 8.300 0.046 0.026 0.464 108 D N 4.042 124.505 120.400 0.105 0.000 2.319 108 D HA -0.197 4.524 4.640 0.134 0.000 0.235 108 D C 1.672 178.090 176.300 0.197 0.000 1.304 108 D CA 1.151 55.239 54.000 0.147 0.000 0.894 108 D CB 1.079 41.969 40.800 0.150 0.000 1.183 108 D HN -0.327 8.062 8.370 0.033 0.000 0.472 109 Y N -2.661 117.649 120.300 0.018 0.000 2.384 109 Y HA -0.179 4.381 4.550 0.017 0.000 0.289 109 Y C -0.031 175.869 175.900 -0.000 0.000 1.152 109 Y CA 2.038 60.145 58.100 0.013 0.000 1.258 109 Y CB -0.270 38.196 38.460 0.011 0.000 0.979 109 Y HN 0.248 8.854 8.280 0.543 0.000 0.549 110 T N -4.149 110.090 114.554 -0.526 0.000 3.251 110 T HA -0.082 3.888 4.350 -0.634 0.000 0.259 110 T C -0.702 173.858 174.700 -0.233 0.000 0.998 110 T CA -0.975 60.783 62.100 -0.569 0.000 0.905 110 T CB -0.229 68.275 68.868 -0.606 0.000 1.067 110 T HN -0.827 7.283 8.240 -0.125 0.056 0.569 111 D N -2.016 118.309 120.400 -0.126 0.000 2.701 111 D HA -0.406 4.220 4.640 -0.024 0.000 0.235 111 D C -1.754 174.540 176.300 -0.011 0.000 1.155 111 D CA 1.238 55.185 54.000 -0.089 0.000 0.649 111 D CB -2.042 38.638 40.800 -0.201 0.000 1.050 111 D HN -0.162 7.989 8.370 -0.097 0.161 0.425 112 T N -1.450 113.120 114.554 0.027 0.000 2.892 112 T HA 0.143 4.477 4.350 -0.026 0.000 0.311 112 T C -0.428 174.216 174.700 -0.094 0.000 1.033 112 T CA -0.869 61.215 62.100 -0.027 0.000 0.991 112 T CB 1.206 70.030 68.868 -0.073 0.000 0.981 112 T HN -0.365 7.879 8.240 0.027 0.012 0.457 113 L N 7.839 128.928 121.223 -0.224 0.000 2.742 113 L HA -0.272 3.928 4.340 -0.620 -0.232 0.297 113 L C 0.863 177.432 176.870 -0.502 0.000 1.238 113 L CA 1.272 55.743 54.840 -0.615 0.000 0.895 113 L CB 0.035 41.351 42.059 -1.238 0.000 1.166 113 L HN 0.549 8.705 8.230 -0.123 0.000 0.494 114 V N -1.433 118.220 119.914 -0.435 0.000 3.237 114 V HA 0.066 4.208 4.120 -0.205 -0.145 0.305 114 V C -0.803 175.207 176.094 -0.141 0.000 1.096 114 V CA -0.181 61.908 62.300 -0.352 0.000 1.130 114 V CB 0.823 32.263 31.823 -0.638 0.000 1.048 114 V HN -0.321 7.585 8.190 -0.474 0.000 0.484 115 S N -0.403 115.326 115.700 0.048 0.000 2.661 115 S HA -0.006 4.839 4.470 0.625 0.000 0.268 115 S C -0.377 174.414 174.600 0.319 0.000 1.162 115 S CA -0.747 57.657 58.200 0.339 0.000 0.817 115 S CB 1.981 65.332 63.200 0.252 0.000 1.141 115 S HN -0.122 8.194 8.310 0.010 0.000 0.477 116 G N -0.676 108.309 108.800 0.309 0.000 3.000 116 G HA2 -0.411 3.656 3.960 0.179 0.000 0.686 116 G HA3 -0.411 3.651 3.960 0.171 0.000 0.686 116 G C -1.437 173.592 174.900 0.214 0.000 1.114 116 G CA -0.349 44.879 45.100 0.214 0.000 0.902 116 G HN 0.102 8.595 8.290 0.339 0.000 0.564 117 K N 2.677 123.146 120.400 0.116 0.000 2.580 117 K HA -0.296 4.169 4.320 -0.011 -0.151 0.278 117 K C 0.125 176.769 176.600 0.072 0.000 0.960 117 K CA 1.115 57.428 56.287 0.044 0.000 0.988 117 K CB 0.610 33.110 32.500 0.000 0.000 0.887 117 K HN 0.191 8.500 8.250 0.098 0.000 0.509 118 M N 3.178 122.794 119.600 0.028 0.000 2.471 118 M HA 0.245 4.757 4.480 0.053 0.000 0.284 118 M C -3.251 173.050 176.300 0.000 0.000 1.203 118 M CA -0.012 55.320 55.300 0.054 0.000 0.915 118 M CB 4.263 36.959 32.600 0.159 0.000 1.734 118 M HN 0.211 8.473 8.290 -0.047 0.000 0.485 119 A N 4.445 127.269 122.820 0.007 0.000 2.411 119 A HA 0.804 5.276 4.320 -0.026 -0.167 0.285 119 A C -1.603 175.977 177.584 -0.007 0.000 1.129 119 A CA -0.649 51.380 52.037 -0.013 0.000 0.736 119 A CB 1.130 20.116 19.000 -0.023 0.000 1.186 119 A HN 0.238 8.401 8.150 0.022 0.000 0.445 120 L N -0.793 120.424 121.223 -0.011 0.000 2.301 120 L HA 0.531 4.853 4.340 -0.031 0.000 0.264 120 L C -1.634 175.197 176.870 -0.066 0.000 1.016 120 L CA -2.013 52.811 54.840 -0.027 0.000 0.821 120 L CB 2.985 45.045 42.059 0.003 0.000 1.346 120 L HN -0.551 7.672 8.230 -0.012 0.000 0.429 121 N N -1.143 117.481 118.700 -0.127 0.000 2.513 121 N HA 0.233 5.035 4.740 -0.133 -0.142 0.274 121 N C -0.013 175.318 175.510 -0.298 0.000 1.189 121 N CA 1.047 53.977 53.050 -0.200 0.000 0.975 121 N CB 1.101 39.429 38.487 -0.266 0.000 1.157 121 N HN 0.189 8.491 8.380 -0.131 0.000 0.465 122 L N 0.133 121.179 121.223 -0.296 0.000 2.334 122 L HA 0.226 4.386 4.340 -0.300 0.000 0.272 122 L C -0.211 176.322 176.870 -0.561 0.000 1.020 122 L CA -0.583 54.053 54.840 -0.339 0.000 0.812 122 L CB 2.052 44.013 42.059 -0.163 0.000 1.264 122 L HN 0.652 8.637 8.230 -0.225 0.110 0.439 123 W N 0.722 121.538 121.300 -0.807 0.000 2.316 123 W HA 0.338 4.672 4.660 -0.543 0.000 0.321 123 W C -1.592 174.413 176.519 -0.856 0.000 1.203 123 W CA -1.900 54.861 57.345 -0.973 0.000 1.214 123 W CB -0.388 28.086 29.460 -1.644 0.000 1.169 123 W HN 0.570 8.394 8.180 -0.594 0.000 0.561 124 P HA 0.069 4.632 4.420 0.028 -0.126 0.271 124 P C 0.027 177.536 177.300 0.347 0.000 1.220 124 P CA -0.552 62.588 63.100 0.066 0.000 0.768 124 P CB 0.074 31.831 31.700 0.095 0.000 0.848 125 V N 0.748 120.904 119.914 0.402 0.000 2.963 125 V HA 0.075 4.667 4.120 0.787 0.000 0.306 125 V C -1.210 175.078 176.094 0.324 0.000 1.077 125 V CA -1.927 60.672 62.300 0.498 0.000 1.124 125 V CB -0.633 31.390 31.823 0.333 0.000 0.987 125 V HN -0.186 8.165 8.190 0.269 0.000 0.487 126 P HA 0.067 4.630 4.420 0.238 0.000 0.272 126 P C -0.945 176.490 177.300 0.227 0.000 1.240 126 P CA -0.757 62.467 63.100 0.207 0.000 0.791 126 P CB 1.051 32.814 31.700 0.105 0.000 0.978 127 H N -0.279 118.829 119.070 0.064 0.000 3.237 127 H HA -0.387 4.201 4.556 0.053 0.000 0.263 127 H C 0.788 176.142 175.328 0.042 0.000 0.854 127 H CA 0.909 56.987 56.048 0.049 0.000 1.416 127 H CB -0.178 29.606 29.762 0.037 0.000 1.432 127 H HN 0.168 8.679 8.280 0.386 0.000 0.529 128 G N 2.136 110.991 108.800 0.092 0.000 2.306 128 G HA2 -0.428 3.564 3.960 0.054 0.000 0.274 128 G HA3 -0.428 3.565 3.960 0.055 0.000 0.274 128 G C -0.330 174.615 174.900 0.075 0.000 0.890 128 G CA 0.296 45.436 45.100 0.067 0.000 1.298 128 G HN 0.380 8.694 8.290 0.040 0.000 0.445 129 L N 1.066 122.336 121.223 0.078 0.000 2.698 129 L HA -0.261 4.104 4.340 0.042 0.000 0.272 129 L C 0.193 177.087 176.870 0.040 0.000 1.154 129 L CA 0.666 55.537 54.840 0.052 0.000 0.964 129 L CB 0.160 42.248 42.059 0.048 0.000 1.272 129 L HN -0.410 7.875 8.230 0.092 0.000 0.483 130 E N 6.172 126.388 120.200 0.028 0.000 2.095 130 E HA -0.388 3.981 4.350 0.032 0.000 0.212 130 E C -0.065 176.552 176.600 0.027 0.000 1.044 130 E CA 2.725 59.140 56.400 0.025 0.000 0.857 130 E CB 0.019 29.727 29.700 0.013 0.000 0.764 130 E HN 0.348 8.723 8.360 0.025 0.000 0.462 131 D N -3.221 117.187 120.400 0.013 0.000 2.414 131 D HA 0.062 4.720 4.640 0.031 0.000 0.259 131 D C 0.065 176.391 176.300 0.044 0.000 1.269 131 D CA 0.095 54.107 54.000 0.020 0.000 1.028 131 D CB 0.661 41.455 40.800 -0.011 0.000 1.093 131 D HN -0.271 8.097 8.370 -0.003 0.000 0.545 132 L N -3.840 117.423 121.223 0.066 0.000 2.445 132 L HA 0.099 4.501 4.340 0.104 0.000 0.207 132 L C -0.795 176.128 176.870 0.088 0.000 1.053 132 L CA 0.346 55.251 54.840 0.107 0.000 0.841 132 L CB 0.903 43.074 42.059 0.187 0.000 1.074 132 L HN -0.158 8.109 8.230 0.061 0.000 0.479 133 L N -2.829 118.429 121.223 0.059 0.000 2.307 133 L HA -0.018 4.362 4.340 0.067 0.000 0.284 133 L C -0.952 175.851 176.870 -0.111 0.000 1.023 133 L CA -0.573 54.281 54.840 0.022 0.000 0.810 133 L CB 1.479 43.574 42.059 0.061 0.000 1.231 133 L HN -0.694 7.572 8.230 0.059 0.000 0.423 134 N N 5.703 124.304 118.700 -0.166 0.000 2.699 134 N HA 0.350 4.892 4.740 -0.329 0.000 0.232 134 N C -1.213 174.087 175.510 -0.349 0.000 1.027 134 N CA -3.645 49.196 53.050 -0.349 0.000 0.920 134 N CB 0.696 38.784 38.487 -0.666 0.000 1.148 134 N HN 0.219 8.563 8.380 -0.060 0.000 0.509 135 P HA 0.013 4.199 4.420 -0.390 0.000 0.226 135 P C -0.402 176.732 177.300 -0.276 0.000 1.153 135 P CA 0.840 63.640 63.100 -0.500 0.000 0.777 135 P CB 0.689 31.729 31.700 -1.100 0.000 0.794 136 I N -3.751 116.646 120.570 -0.289 0.000 3.030 136 I HA -0.017 4.066 4.170 -0.146 0.000 0.270 136 I C 0.676 176.629 176.117 -0.272 0.000 1.211 136 I CA -0.011 61.155 61.300 -0.225 0.000 1.479 136 I CB -0.677 37.195 38.000 -0.213 0.000 1.105 136 I HN -0.477 7.640 8.210 -0.344 -0.113 0.447 137 G N 0.026 108.554 108.800 -0.454 0.000 2.583 137 G HA2 -0.250 3.154 3.960 -0.926 0.000 0.230 137 G HA3 -0.250 3.249 3.960 -0.934 -0.100 0.230 137 G C -0.306 174.546 174.900 -0.079 0.000 1.249 137 G CA 0.295 45.015 45.100 -0.634 0.000 0.857 137 G HN -0.475 7.592 8.290 -0.498 -0.075 0.569 138 V N -1.529 118.411 119.914 0.043 0.000 3.237 138 V HA -0.022 4.081 4.120 -0.027 0.000 0.305 138 V C -0.481 175.687 176.094 0.124 0.000 1.096 138 V CA 0.005 62.300 62.300 -0.008 0.000 1.130 138 V CB 0.870 32.555 31.823 -0.231 0.000 1.048 138 V HN -0.035 8.194 8.190 0.066 0.000 0.484 139 T N -3.440 111.178 114.554 0.106 0.000 2.952 139 T HA 0.570 5.236 4.350 0.228 -0.179 0.286 139 T C 0.432 175.262 174.700 0.216 0.000 1.024 139 T CA -1.619 60.585 62.100 0.175 0.000 1.029 139 T CB 2.126 71.072 68.868 0.129 0.000 1.094 139 T HN -0.234 8.040 8.240 0.056 0.000 0.515 140 G N 0.230 109.169 108.800 0.232 0.000 2.497 140 G HA2 -0.211 3.841 3.960 0.153 0.000 0.686 140 G HA3 -0.211 3.884 3.960 0.225 0.000 0.686 140 G C -1.728 173.313 174.900 0.234 0.000 1.288 140 G CA -0.628 44.602 45.100 0.216 0.000 0.899 140 G HN -0.244 8.175 8.290 0.215 0.000 0.608 141 S N -0.239 115.535 115.700 0.124 0.000 2.430 141 S HA 0.053 4.523 4.470 -0.000 0.000 0.289 141 S C -0.268 174.279 174.600 -0.088 0.000 1.143 141 S CA -2.027 56.181 58.200 0.015 0.000 1.067 141 S CB 0.601 63.800 63.200 -0.002 0.000 0.964 141 S HN -0.027 8.346 8.310 0.105 0.000 0.485 142 N N 7.465 125.949 118.700 -0.360 0.000 2.440 142 N HA -0.002 4.342 4.740 -0.661 0.000 0.265 142 N C -0.519 174.761 175.510 -0.384 0.000 1.239 142 N CA -1.414 51.215 53.050 -0.700 0.000 0.909 142 N CB 0.726 38.385 38.487 -1.380 0.000 1.066 142 N HN -0.145 7.993 8.380 -0.404 0.000 0.474 143 P HA -0.095 4.252 4.420 -0.121 0.000 0.234 143 P C -1.368 175.829 177.300 -0.173 0.000 1.167 143 P CA 0.411 63.418 63.100 -0.155 0.000 0.763 143 P CB 0.355 32.004 31.700 -0.084 0.000 0.835 144 N N -0.661 117.887 118.700 -0.255 0.000 2.513 144 N HA -0.166 4.476 4.740 -0.163 0.000 0.268 144 N C 1.257 176.647 175.510 -0.200 0.000 1.180 144 N CA 0.406 53.325 53.050 -0.219 0.000 0.948 144 N CB 1.087 39.418 38.487 -0.260 0.000 1.083 144 N HN -0.165 7.919 8.380 -0.369 0.075 0.455 145 K N 3.755 124.051 120.400 -0.174 0.000 2.141 145 K HA -0.158 4.076 4.320 -0.143 0.000 0.202 145 K C 0.509 176.949 176.600 -0.268 0.000 1.045 145 K CA 2.121 58.295 56.287 -0.189 0.000 0.971 145 K CB -0.285 32.101 32.500 -0.189 0.000 0.795 145 K HN 0.367 8.522 8.250 -0.159 0.000 0.459 146 E N -2.055 117.990 120.200 -0.258 0.000 2.169 146 E HA -0.274 3.850 4.350 -0.376 0.000 0.202 146 E C -0.467 176.024 176.600 -0.182 0.000 1.016 146 E CA 1.657 57.902 56.400 -0.260 0.000 0.817 146 E CB -0.694 28.906 29.700 -0.168 0.000 0.736 146 E HN -0.083 8.150 8.360 -0.212 0.000 0.462 147 T N -1.173 113.286 114.554 -0.158 0.000 2.903 147 T HA -0.057 4.234 4.350 -0.098 0.000 0.314 147 T C -1.509 173.166 174.700 -0.041 0.000 1.078 147 T CA -1.884 60.138 62.100 -0.129 0.000 1.114 147 T CB 0.395 69.119 68.868 -0.241 0.000 0.987 147 T HN -0.554 7.559 8.240 -0.184 0.017 0.548 148 P HA 0.020 4.752 4.420 0.150 -0.222 0.273 148 P C -1.399 175.894 177.300 -0.011 0.000 1.250 148 P CA -0.596 62.530 63.100 0.044 0.000 0.793 148 P CB 1.280 32.990 31.700 0.016 0.000 1.011 149 C N -1.310 117.991 119.300 0.000 0.000 2.782 149 C HA 0.432 4.965 4.460 -0.053 -0.105 0.328 149 C C -2.171 172.807 174.990 -0.020 0.000 1.145 149 C CA -1.938 57.064 59.018 -0.027 0.000 1.358 149 C CB 2.502 30.232 27.740 -0.016 0.000 1.841 149 C HN -0.188 8.046 8.230 0.006 0.000 0.477 150 L N 6.339 127.549 121.223 -0.022 0.000 2.329 150 L HA 0.503 5.007 4.340 0.018 -0.154 0.279 150 L C -1.722 175.123 176.870 -0.042 0.000 1.014 150 L CA -1.325 53.507 54.840 -0.014 0.000 0.814 150 L CB 3.700 45.743 42.059 -0.027 0.000 1.257 150 L HN 0.044 8.255 8.230 -0.032 0.000 0.424 151 E N 3.467 123.640 120.200 -0.045 0.000 2.166 151 E HA 0.628 5.091 4.350 -0.077 -0.159 0.275 151 E C -1.582 174.934 176.600 -0.140 0.000 0.941 151 E CA -1.251 55.102 56.400 -0.078 0.000 0.784 151 E CB 2.675 32.340 29.700 -0.060 0.000 1.115 151 E HN -0.092 8.261 8.360 -0.012 0.000 0.399 152 L N 1.490 122.586 121.223 -0.212 0.000 2.327 152 L HA 1.108 5.438 4.340 -0.307 -0.174 0.258 152 L C -1.977 174.655 176.870 -0.398 0.000 1.024 152 L CA -2.391 52.244 54.840 -0.342 0.000 0.825 152 L CB 3.714 45.502 42.059 -0.451 0.000 1.386 152 L HN 0.431 8.549 8.230 -0.186 0.000 0.417 153 E N -0.219 119.707 120.200 -0.456 0.000 2.165 153 E HA 0.329 4.537 4.350 -0.236 0.000 0.266 153 E C -1.548 174.833 176.600 -0.366 0.000 0.889 153 E CA -1.435 54.753 56.400 -0.352 0.000 0.756 153 E CB 2.826 32.319 29.700 -0.344 0.000 1.131 153 E HN 0.254 8.226 8.360 -0.482 0.099 0.411 154 F N 4.381 124.297 119.950 -0.057 0.000 2.390 154 F HA 0.113 4.495 4.527 -0.243 0.000 0.361 154 F C -0.982 174.782 175.800 -0.061 0.000 1.124 154 F CA -0.075 57.877 58.000 -0.080 0.000 1.149 154 F CB 0.663 39.749 39.000 0.143 0.000 1.160 154 F HN 0.590 8.918 8.300 0.046 0.000 0.501 155 D N 3.280 123.613 120.400 -0.113 0.000 2.780 155 D HA 0.284 5.068 4.640 0.240 0.000 0.242 155 D C -2.099 174.043 176.300 -0.263 0.000 1.135 155 D CA -0.260 53.756 54.000 0.028 0.000 0.859 155 D CB 3.814 44.783 40.800 0.282 0.000 1.530 155 D HN -0.268 7.932 8.370 -0.285 0.000 0.493 156 W N 0.861 122.302 121.300 0.235 0.000 2.517 156 W HA 0.301 5.119 4.660 0.173 -0.054 0.301 156 W C -1.378 175.244 176.519 0.172 0.000 1.002 156 W CA -1.145 56.297 57.345 0.161 0.000 1.415 156 W CB 0.652 30.145 29.460 0.055 0.000 1.275 156 W HN 0.150 8.632 8.180 0.504 0.000 0.413 157 F N 1.133 121.194 119.950 0.185 0.000 2.399 157 F HA 0.205 4.805 4.527 0.121 0.000 0.282 157 F C -1.017 174.840 175.800 0.095 0.000 1.027 157 F CA -0.595 57.473 58.000 0.113 0.000 1.333 157 F CB 2.269 41.298 39.000 0.049 0.000 1.132 157 F HN -0.220 8.372 8.300 0.487 0.000 0.590 158 S N 0.000 114.821 115.700 -1.465 0.000 2.498 158 S HA 0.000 4.192 4.470 -0.464 0.000 0.327 158 S CA 0.000 57.618 58.200 -0.970 0.000 1.107 158 S CB 0.000 62.830 63.200 -0.617 0.000 0.593 158 S HN 0.000 6.816 8.310 -2.490 0.000 0.517