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 1dy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKDGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 4.327 4.320 0.012 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 1.683 121.892 120.200 0.015 0.000 2.216 2 E HA 0.307 4.668 4.350 0.018 0.000 0.260 2 E C -0.383 176.228 176.600 0.019 0.000 0.880 2 E CA -0.461 55.950 56.400 0.018 0.000 0.765 2 E CB 1.688 31.401 29.700 0.021 0.000 1.174 2 E HN 0.186 8.555 8.360 0.016 0.000 0.417 3 T N 1.013 115.577 114.554 0.017 0.000 2.734 3 T HA -0.113 4.244 4.350 0.011 0.000 0.314 3 T C 1.022 175.729 174.700 0.013 0.000 1.057 3 T CA -0.499 61.608 62.100 0.012 0.000 1.047 3 T CB 1.234 70.106 68.868 0.007 0.000 0.991 3 T HN -0.005 8.245 8.240 0.017 0.000 0.540 4 A N 2.155 124.972 122.820 -0.005 0.000 1.908 4 A HA -0.297 4.018 4.320 -0.008 0.000 0.218 4 A C 2.078 179.656 177.584 -0.011 0.000 1.181 4 A CA 3.009 55.030 52.037 -0.027 0.000 0.627 4 A CB -0.925 18.026 19.000 -0.081 0.000 0.818 4 A HN 0.430 8.575 8.150 -0.008 0.000 0.445 5 A N -1.282 121.526 122.820 -0.021 0.000 1.902 5 A HA -0.102 4.377 4.320 -0.019 -0.171 0.217 5 A C 2.377 180.019 177.584 0.096 0.000 1.181 5 A CA 2.725 54.765 52.037 0.006 0.000 0.623 5 A CB -0.650 18.331 19.000 -0.030 0.000 0.818 5 A HN 0.195 8.326 8.150 -0.032 0.000 0.443 6 A N -1.512 121.345 122.820 0.063 0.000 1.930 6 A HA -0.185 4.363 4.320 0.077 -0.182 0.217 6 A C 1.698 179.327 177.584 0.075 0.000 1.175 6 A CA 2.603 54.681 52.037 0.067 0.000 0.627 6 A CB -0.484 18.539 19.000 0.038 0.000 0.815 6 A HN -0.315 7.858 8.150 0.038 0.000 0.443 7 K N -0.279 120.164 120.400 0.071 0.000 2.097 7 K HA -0.247 4.245 4.320 0.029 -0.155 0.205 7 K C 1.841 178.492 176.600 0.085 0.000 1.050 7 K CA 2.820 59.142 56.287 0.058 0.000 0.938 7 K CB -0.063 32.469 32.500 0.053 0.000 0.718 7 K HN -0.229 8.058 8.250 0.063 0.000 0.442 8 F N 0.575 120.536 119.950 0.018 0.000 2.126 8 F HA -0.442 4.207 4.527 0.203 0.000 0.299 8 F C 1.319 177.174 175.800 0.092 0.000 1.096 8 F CA 3.809 61.868 58.000 0.099 0.000 1.255 8 F CB 0.196 39.222 39.000 0.044 0.000 0.997 8 F HN -0.321 8.134 8.300 0.258 0.000 0.479 9 E N -0.853 119.449 120.200 0.171 0.000 2.077 9 E HA -0.484 3.904 4.350 0.065 0.000 0.193 9 E C 2.405 178.986 176.600 -0.032 0.000 0.989 9 E CA 3.273 59.717 56.400 0.073 0.000 0.800 9 E CB -0.194 29.581 29.700 0.125 0.000 0.746 9 E HN -0.537 7.982 8.360 0.265 0.000 0.452 10 R N -0.768 119.714 120.500 -0.030 0.000 2.073 10 R HA -0.358 3.973 4.340 -0.015 0.000 0.234 10 R C 2.824 179.060 176.300 -0.107 0.000 1.134 10 R CA 3.362 59.436 56.100 -0.043 0.000 0.952 10 R CB -0.138 30.143 30.300 -0.033 0.000 0.850 10 R HN -0.418 7.852 8.270 0.000 0.000 0.433 11 Q N -4.784 114.848 119.800 -0.281 0.000 2.269 11 Q HA -0.146 3.949 4.340 -0.408 0.000 0.201 11 Q C 1.057 176.447 176.000 -1.016 0.000 0.946 11 Q CA 2.578 58.015 55.803 -0.611 0.000 0.877 11 Q CB 0.912 29.131 28.738 -0.865 0.000 0.963 11 Q HN -0.113 8.010 8.270 -0.245 0.000 0.472 12 H N -7.343 111.450 119.070 -0.462 0.000 3.535 12 H HA 0.416 4.653 4.556 -0.777 -0.148 0.260 12 H C -1.193 173.938 175.328 -0.328 0.000 1.173 12 H CA -0.735 54.927 56.048 -0.643 0.000 1.168 12 H CB 2.907 32.067 29.762 -1.002 0.000 1.568 12 H HN -0.367 7.576 8.280 -0.497 0.038 0.602 13 M N -0.007 119.552 119.600 -0.067 0.000 2.268 13 M HA 0.397 5.010 4.480 0.028 -0.116 0.344 13 M C -1.920 174.450 176.300 0.117 0.000 1.106 13 M CA -1.733 53.591 55.300 0.039 0.000 1.010 13 M CB 0.955 33.591 32.600 0.060 0.000 1.649 13 M HN -0.514 7.716 8.290 -0.100 0.000 0.443 14 D N 2.398 122.867 120.400 0.115 0.000 2.429 14 D HA 0.389 5.092 4.640 0.105 0.000 0.255 14 D C -0.579 175.845 176.300 0.208 0.000 1.257 14 D CA -0.506 53.585 54.000 0.152 0.000 0.890 14 D CB 1.733 42.649 40.800 0.193 0.000 1.267 14 D HN 0.610 9.020 8.370 0.068 0.000 0.521 15 S N 3.861 119.639 115.700 0.129 0.000 2.607 15 S HA -0.014 4.536 4.470 0.134 0.000 0.224 15 S C 0.677 175.331 174.600 0.089 0.000 0.969 15 S CA 1.686 59.955 58.200 0.115 0.000 0.927 15 S CB -0.120 63.131 63.200 0.085 0.000 0.772 15 S HN 0.168 8.540 8.310 0.103 0.000 0.533 16 S N 0.793 116.543 115.700 0.083 0.000 2.593 16 S HA 0.040 4.530 4.470 0.034 0.000 0.217 16 S C -0.040 174.572 174.600 0.020 0.000 0.966 16 S CA 1.529 59.755 58.200 0.044 0.000 0.914 16 S CB 0.965 64.185 63.200 0.033 0.000 0.776 16 S HN -0.332 8.208 8.310 0.103 -0.168 0.523 17 T N 1.420 115.981 114.554 0.011 0.000 2.900 17 T HA 0.203 4.509 4.350 -0.074 0.000 0.303 17 T C -1.116 173.498 174.700 -0.143 0.000 1.142 17 T CA -1.514 60.528 62.100 -0.097 0.000 1.007 17 T CB 1.948 70.712 68.868 -0.174 0.000 1.156 17 T HN -0.896 7.320 8.240 0.064 0.063 0.490 18 S N 1.597 117.200 115.700 -0.163 0.000 2.527 18 S HA -0.060 4.387 4.470 -0.038 0.000 0.222 18 S C -0.857 173.613 174.600 -0.218 0.000 0.985 18 S CA 0.660 58.789 58.200 -0.118 0.000 0.921 18 S CB 0.505 63.661 63.200 -0.073 0.000 0.772 18 S HN 0.256 8.474 8.310 -0.154 0.000 0.529 19 A N -1.110 121.402 122.820 -0.512 0.000 2.544 19 A HA 0.288 4.210 4.320 -0.663 0.000 0.291 19 A C -2.260 174.786 177.584 -0.896 0.000 1.055 19 A CA -0.214 51.447 52.037 -0.627 0.000 0.651 19 A CB 2.009 20.853 19.000 -0.261 0.000 1.296 19 A HN -0.908 6.863 8.150 -0.534 0.059 0.431 20 A N -0.957 121.390 122.820 -0.787 0.000 2.567 20 A HA -0.055 3.259 4.320 -1.676 0.000 0.240 20 A C 0.224 177.516 177.584 -0.487 0.000 1.053 20 A CA 0.651 52.140 52.037 -0.913 0.000 0.755 20 A CB 0.241 18.946 19.000 -0.492 0.000 0.978 20 A HN 0.366 8.195 8.150 -0.534 0.000 0.507 21 S N 0.308 115.798 115.700 -0.350 0.000 2.428 21 S HA -0.188 4.180 4.470 -0.169 0.000 0.230 21 S C -0.237 174.331 174.600 -0.054 0.000 1.014 21 S CA 1.956 60.080 58.200 -0.127 0.000 0.957 21 S CB 0.260 63.467 63.200 0.013 0.000 0.784 21 S HN 0.423 8.494 8.310 -0.398 0.000 0.499 22 S N -3.419 112.278 115.700 -0.006 0.000 2.683 22 S HA 0.119 4.584 4.470 -0.009 0.000 0.269 22 S C -0.572 174.058 174.600 0.051 0.000 1.165 22 S CA -0.854 57.354 58.200 0.014 0.000 0.840 22 S CB 1.066 64.280 63.200 0.024 0.000 1.169 22 S HN -0.989 7.310 8.310 0.022 0.025 0.490 23 S N -0.905 114.822 115.700 0.045 0.000 2.507 23 S HA -0.156 4.355 4.470 0.068 0.000 0.235 23 S C 0.530 175.182 174.600 0.085 0.000 0.988 23 S CA 2.128 60.365 58.200 0.062 0.000 0.944 23 S CB -0.133 63.093 63.200 0.044 0.000 0.762 23 S HN 0.320 8.648 8.310 0.030 0.000 0.526 24 N N -0.020 118.728 118.700 0.080 0.000 2.398 24 N HA -0.078 4.704 4.740 0.070 0.000 0.188 24 N C 0.448 176.007 175.510 0.081 0.000 1.122 24 N CA 0.049 53.141 53.050 0.070 0.000 0.866 24 N CB -0.568 37.940 38.487 0.036 0.000 0.970 24 N HN -0.577 7.790 8.380 0.070 0.055 0.462 25 Y N 2.964 123.252 120.300 -0.019 0.000 2.097 25 Y HA -0.432 4.071 4.550 -0.078 0.000 0.282 25 Y C 1.274 177.135 175.900 -0.064 0.000 1.152 25 Y CA 5.247 63.312 58.100 -0.058 0.000 1.136 25 Y CB 0.219 38.641 38.460 -0.064 0.000 0.975 25 Y HN -0.569 7.773 8.280 0.227 0.074 0.498 26 c N -2.762 115.897 118.600 0.098 0.000 2.440 26 c HA -0.310 4.177 4.570 -0.139 0.000 0.278 26 c C 2.153 176.203 174.090 -0.068 0.000 1.295 26 c CA 3.223 59.542 56.329 -0.016 0.000 1.738 26 c CB -2.013 40.582 42.510 0.141 0.000 1.987 26 c HN -0.137 8.241 8.230 0.247 0.000 0.492 27 N N -0.334 118.405 118.700 0.064 0.000 2.104 27 N HA -0.311 4.574 4.740 0.241 0.000 0.190 27 N C 2.478 177.978 175.510 -0.016 0.000 1.024 27 N CA 3.226 56.338 53.050 0.104 0.000 0.853 27 N CB -0.619 37.926 38.487 0.097 0.000 1.008 27 N HN 0.159 8.596 8.380 0.095 0.000 0.424 28 Q N -0.254 119.479 119.800 -0.111 0.000 2.049 28 Q HA -0.226 4.051 4.340 -0.104 0.000 0.198 28 Q C 2.239 178.089 176.000 -0.250 0.000 0.971 28 Q CA 2.890 58.594 55.803 -0.164 0.000 0.833 28 Q CB 0.307 28.935 28.738 -0.182 0.000 0.896 28 Q HN -0.375 7.826 8.270 -0.114 0.000 0.434 29 M N 1.135 120.474 119.600 -0.436 0.000 2.288 29 M HA 0.006 4.193 4.480 -0.489 0.000 0.266 29 M C 2.104 178.242 176.300 -0.270 0.000 1.072 29 M CA 1.327 56.300 55.300 -0.545 0.000 1.132 29 M CB 0.115 32.009 32.600 -1.177 0.000 1.386 29 M HN 0.114 8.107 8.290 -0.494 0.000 0.432 30 M N -1.638 117.831 119.600 -0.218 0.000 2.159 30 M HA -0.371 4.057 4.480 -0.087 0.000 0.263 30 M C 1.872 178.127 176.300 -0.075 0.000 1.063 30 M CA 2.455 57.652 55.300 -0.172 0.000 1.110 30 M CB -1.569 30.726 32.600 -0.507 0.000 1.374 30 M HN 0.075 8.205 8.290 -0.268 0.000 0.411 31 K N 0.227 120.591 120.400 -0.060 0.000 2.007 31 K HA -0.143 4.181 4.320 0.007 0.000 0.206 31 K C 3.177 179.747 176.600 -0.048 0.000 1.047 31 K CA 2.406 58.678 56.287 -0.026 0.000 0.937 31 K CB -0.673 31.816 32.500 -0.020 0.000 0.718 31 K HN -0.419 7.776 8.250 -0.080 0.007 0.438 32 S N -0.033 115.612 115.700 -0.092 0.000 2.402 32 S HA -0.149 4.281 4.470 -0.067 0.000 0.229 32 S C 1.507 176.064 174.600 -0.072 0.000 1.021 32 S CA 2.409 60.555 58.200 -0.090 0.000 0.974 32 S CB -0.138 62.977 63.200 -0.143 0.000 0.800 32 S HN -0.238 7.998 8.310 -0.124 0.000 0.484 33 R N -2.302 118.158 120.500 -0.067 0.000 2.335 33 R HA 0.125 4.444 4.340 -0.035 0.000 0.223 33 R C -0.777 175.510 176.300 -0.023 0.000 0.940 33 R CA -2.048 54.035 56.100 -0.028 0.000 1.086 33 R CB -1.462 28.865 30.300 0.044 0.000 1.073 33 R HN -0.331 7.868 8.270 -0.082 0.021 0.504 34 N N -2.210 116.479 118.700 -0.019 0.000 2.780 34 N HA -0.330 4.412 4.740 0.005 0.000 0.248 34 N C -0.832 174.676 175.510 -0.003 0.000 1.102 34 N CA 1.362 54.408 53.050 -0.005 0.000 0.697 34 N CB -1.245 37.238 38.487 -0.006 0.000 1.028 34 N HN -0.183 7.997 8.380 -0.024 0.186 0.554 35 L N -6.052 115.167 121.223 -0.006 0.000 2.640 35 L HA 0.163 4.494 4.340 -0.015 0.000 0.230 35 L C -0.529 176.372 176.870 0.050 0.000 1.123 35 L CA 0.416 55.251 54.840 -0.009 0.000 0.900 35 L CB -0.404 41.617 42.059 -0.064 0.000 1.146 35 L HN -0.401 7.824 8.230 -0.008 0.000 0.484 36 T N -7.439 107.166 114.554 0.086 0.000 3.288 36 T HA 0.353 5.069 4.350 0.190 -0.252 0.293 36 T C 0.270 175.101 174.700 0.218 0.000 1.008 36 T CA -2.549 59.654 62.100 0.171 0.000 0.929 36 T CB 0.117 69.101 68.868 0.194 0.000 1.152 36 T HN -0.362 7.850 8.240 0.064 0.067 0.517 37 K N 0.980 121.465 120.400 0.141 0.000 2.025 37 K HA -0.313 4.101 4.320 0.156 0.000 0.207 37 K C 0.792 177.524 176.600 0.219 0.000 1.049 37 K CA 3.903 60.281 56.287 0.150 0.000 0.933 37 K CB 0.196 32.740 32.500 0.074 0.000 0.714 37 K HN -0.038 8.268 8.250 0.094 0.000 0.438 38 D N -7.909 112.541 120.400 0.083 0.000 2.441 38 D HA 0.008 4.635 4.640 -0.022 0.000 0.210 38 D C -0.432 175.571 176.300 -0.494 0.000 1.102 38 D CA -0.120 53.824 54.000 -0.093 0.000 0.840 38 D CB 0.805 41.564 40.800 -0.068 0.000 0.990 38 D HN 0.225 8.629 8.370 0.056 0.000 0.505 39 R N -4.286 115.994 120.500 -0.367 0.000 2.728 39 R HA 0.116 3.918 4.340 -0.896 0.000 0.274 39 R C -2.219 174.105 176.300 0.040 0.000 1.032 39 R CA -0.532 55.319 56.100 -0.414 0.000 0.866 39 R CB 1.975 32.138 30.300 -0.227 0.000 1.263 39 R HN -0.573 7.655 8.270 -0.071 0.000 0.475 40 c N 1.050 119.728 118.600 0.130 0.000 2.349 40 c HA 0.186 4.922 4.570 0.277 0.000 0.348 40 c C 0.595 174.780 174.090 0.158 0.000 1.223 40 c CA -0.606 55.848 56.329 0.207 0.000 1.746 40 c CB -2.131 40.471 42.510 0.153 0.000 2.360 40 c HN 0.483 8.758 8.230 0.075 0.000 0.533 41 K N 7.648 128.159 120.400 0.186 0.000 2.416 41 K HA 0.134 4.505 4.320 0.085 0.000 0.283 41 K C -0.569 176.163 176.600 0.220 0.000 1.037 41 K CA -1.352 55.016 56.287 0.135 0.000 0.995 41 K CB 0.766 33.306 32.500 0.068 0.000 0.938 41 K HN -0.130 8.240 8.250 0.200 0.000 0.475 42 P HA -0.007 4.509 4.420 0.159 0.000 0.220 42 P C -1.606 175.817 177.300 0.205 0.000 1.152 42 P CA 1.759 64.952 63.100 0.155 0.000 0.812 42 P CB 0.462 32.208 31.700 0.076 0.000 0.792 43 V N -3.845 116.153 119.914 0.140 0.000 2.888 43 V HA 0.723 5.137 4.120 0.137 -0.213 0.309 43 V C -1.516 174.587 176.094 0.015 0.000 1.114 43 V CA -1.836 60.523 62.300 0.097 0.000 0.940 43 V CB 3.937 35.803 31.823 0.072 0.000 1.021 43 V HN -0.726 7.529 8.190 0.109 0.000 0.426 44 N N 4.009 122.670 118.700 -0.065 0.000 2.516 44 N HA 0.113 4.777 4.740 -0.128 0.000 0.268 44 N C -2.485 172.825 175.510 -0.334 0.000 1.096 44 N CA 0.648 53.569 53.050 -0.214 0.000 0.954 44 N CB 3.785 42.053 38.487 -0.367 0.000 1.676 44 N HN 0.455 8.813 8.380 -0.036 0.000 0.490 45 T N 5.079 119.353 114.554 -0.468 0.000 2.823 45 T HA 0.777 5.098 4.350 -0.378 -0.197 0.279 45 T C -1.185 173.058 174.700 -0.763 0.000 0.998 45 T CA -0.310 61.427 62.100 -0.605 0.000 0.994 45 T CB 1.247 69.534 68.868 -0.968 0.000 0.960 45 T HN -0.044 7.968 8.240 -0.379 0.000 0.448 46 F N 5.169 124.941 119.950 -0.296 0.000 2.458 46 F HA 0.341 4.866 4.527 -0.291 -0.173 0.330 46 F C -1.030 174.458 175.800 -0.520 0.000 1.082 46 F CA -1.225 56.583 58.000 -0.319 0.000 0.995 46 F CB 2.955 41.882 39.000 -0.122 0.000 1.170 46 F HN 0.595 8.824 8.300 -0.117 0.000 0.478 47 V N 0.711 120.461 119.914 -0.273 0.000 2.417 47 V HA 0.253 4.308 4.120 -0.297 -0.114 0.291 47 V C -0.896 175.008 176.094 -0.316 0.000 1.024 47 V CA -0.982 61.161 62.300 -0.263 0.000 0.861 47 V CB 1.263 33.088 31.823 0.004 0.000 0.985 47 V HN 0.754 8.866 8.190 -0.130 0.000 0.436 48 H N 7.715 126.823 119.070 0.063 0.000 2.508 48 H HA 0.469 5.269 4.556 0.040 -0.220 0.224 48 H C -0.907 174.445 175.328 0.039 0.000 1.723 48 H CA -2.127 53.940 56.048 0.032 0.000 1.251 48 H CB -1.462 28.287 29.762 -0.023 0.000 1.627 48 H HN 0.529 8.666 8.280 -0.238 0.000 0.543 49 E N -1.051 119.217 120.200 0.114 0.000 2.429 49 E HA 0.314 4.719 4.350 0.092 0.000 0.276 49 E C -0.927 175.727 176.600 0.089 0.000 0.953 49 E CA -1.851 54.606 56.400 0.096 0.000 0.787 49 E CB 4.146 33.899 29.700 0.089 0.000 1.307 49 E HN -0.791 7.573 8.360 0.095 0.053 0.458 50 S N 0.264 116.008 115.700 0.074 0.000 2.558 50 S HA -0.108 4.402 4.470 0.066 0.000 0.288 50 S C 1.052 175.699 174.600 0.078 0.000 1.318 50 S CA 0.858 59.099 58.200 0.068 0.000 1.056 50 S CB 0.916 64.148 63.200 0.052 0.000 0.853 50 S HN 0.752 9.103 8.310 0.068 0.000 0.505 51 L N 5.948 127.219 121.223 0.080 0.000 2.127 51 L HA -0.208 4.205 4.340 0.122 0.000 0.211 51 L C 1.099 178.005 176.870 0.060 0.000 1.089 51 L CA 2.851 57.746 54.840 0.090 0.000 0.757 51 L CB -0.341 41.770 42.059 0.086 0.000 0.899 51 L HN 0.746 9.021 8.230 0.074 0.000 0.434 52 A N -1.194 121.652 122.820 0.044 0.000 1.930 52 A HA -0.232 4.099 4.320 0.019 0.000 0.217 52 A C 1.924 179.523 177.584 0.025 0.000 1.175 52 A CA 2.792 54.846 52.037 0.027 0.000 0.627 52 A CB -0.793 18.222 19.000 0.025 0.000 0.815 52 A HN -0.406 7.752 8.150 0.046 0.020 0.443 53 D N -0.863 119.560 120.400 0.038 0.000 2.144 53 D HA -0.217 4.442 4.640 0.031 0.000 0.200 53 D C 2.312 178.632 176.300 0.034 0.000 0.978 53 D CA 3.417 57.440 54.000 0.038 0.000 0.833 53 D CB -0.073 40.757 40.800 0.050 0.000 0.961 53 D HN -0.420 7.978 8.370 0.045 0.000 0.470 54 V N -0.346 119.600 119.914 0.054 0.000 2.358 54 V HA -0.365 3.789 4.120 0.057 0.000 0.246 54 V C 2.553 178.635 176.094 -0.020 0.000 1.047 54 V CA 3.664 65.998 62.300 0.058 0.000 1.035 54 V CB -0.053 31.862 31.823 0.155 0.000 0.658 54 V HN -0.531 7.699 8.190 0.068 0.000 0.452 55 Q N -0.141 119.642 119.800 -0.029 0.000 2.135 55 Q HA -0.385 3.874 4.340 -0.134 0.000 0.204 55 Q C 2.355 178.298 176.000 -0.095 0.000 0.981 55 Q CA 3.217 58.971 55.803 -0.083 0.000 0.856 55 Q CB -0.155 28.552 28.738 -0.052 0.000 0.902 55 Q HN 0.158 8.430 8.270 0.003 0.000 0.425 56 A N -1.599 121.186 122.820 -0.058 0.000 2.070 56 A HA -0.204 4.075 4.320 -0.068 0.000 0.220 56 A C 1.330 178.847 177.584 -0.112 0.000 1.159 56 A CA 2.569 54.567 52.037 -0.065 0.000 0.656 56 A CB -0.692 18.294 19.000 -0.024 0.000 0.800 56 A HN -0.529 7.588 8.150 -0.033 0.012 0.453 57 V N -1.720 118.126 119.914 -0.114 0.000 2.568 57 V HA -0.411 3.757 4.120 -0.171 -0.150 0.253 57 V C 1.304 177.273 176.094 -0.209 0.000 1.072 57 V CA 3.091 65.305 62.300 -0.143 0.000 1.084 57 V CB -1.113 30.660 31.823 -0.083 0.000 0.676 57 V HN -0.439 7.550 8.190 -0.085 0.149 0.469 58 c N -2.153 116.275 118.600 -0.287 0.000 2.443 58 c HA -0.130 3.978 4.570 -0.771 0.000 0.290 58 c C 1.309 174.973 174.090 -0.711 0.000 1.476 58 c CA 1.431 57.415 56.329 -0.575 0.000 1.772 58 c CB -2.154 40.113 42.510 -0.405 0.000 1.714 58 c HN -0.400 7.661 8.230 -0.232 0.030 0.562 59 S N -1.998 113.486 115.700 -0.360 0.000 2.593 59 S HA 0.190 4.496 4.470 -0.272 0.000 0.236 59 S C -1.059 173.457 174.600 -0.141 0.000 0.991 59 S CA 0.923 58.987 58.200 -0.226 0.000 0.963 59 S CB 0.407 63.538 63.200 -0.115 0.000 0.865 59 S HN -0.293 7.677 8.310 -0.274 0.176 0.488 60 Q N 0.313 119.983 119.800 -0.217 0.000 3.065 60 Q HA 0.056 4.115 4.340 -0.467 0.000 0.207 60 Q C -0.391 175.531 176.000 -0.129 0.000 1.165 60 Q CA -0.686 54.826 55.803 -0.486 0.000 0.371 60 Q CB 1.552 29.703 28.738 -0.978 0.000 5.665 60 Q HN -0.437 7.543 8.270 -0.227 0.154 0.313 61 K N 1.324 121.627 120.400 -0.162 0.000 2.316 61 K HA -0.068 4.346 4.320 0.156 0.000 0.289 61 K C -0.776 175.858 176.600 0.056 0.000 1.070 61 K CA -0.338 55.993 56.287 0.074 0.000 0.928 61 K CB 0.421 32.978 32.500 0.095 0.000 1.039 61 K HN -0.448 7.580 8.250 -0.371 0.000 0.480 62 N N 7.575 126.303 118.700 0.047 0.000 2.497 62 N HA 0.144 4.784 4.740 -0.442 -0.165 0.271 62 N C -0.792 174.610 175.510 -0.180 0.000 1.142 62 N CA 0.251 53.191 53.050 -0.183 0.000 0.965 62 N CB 0.987 39.409 38.487 -0.108 0.000 1.077 62 N HN 0.349 8.785 8.380 0.093 0.000 0.462 63 V N 1.375 121.126 119.914 -0.270 0.000 3.078 63 V HA 0.435 4.477 4.120 -0.131 0.000 0.311 63 V C -2.112 173.866 176.094 -0.192 0.000 1.138 63 V CA -2.665 59.529 62.300 -0.176 0.000 1.007 63 V CB 3.800 35.544 31.823 -0.133 0.000 1.045 63 V HN 0.409 8.349 8.190 -0.417 0.000 0.432 64 A N 0.157 122.900 122.820 -0.128 0.000 2.462 64 A HA 0.038 4.286 4.320 -0.120 0.000 0.243 64 A C -0.031 177.487 177.584 -0.111 0.000 1.076 64 A CA 0.202 52.172 52.037 -0.111 0.000 0.773 64 A CB 0.465 19.420 19.000 -0.076 0.000 1.010 64 A HN 0.038 8.125 8.150 -0.105 0.000 0.493 65 c N 2.227 120.764 118.600 -0.105 0.000 2.536 65 c HA -0.093 4.546 4.570 -0.106 -0.132 0.396 65 c C 1.632 175.679 174.090 -0.073 0.000 1.279 65 c CA -0.052 56.220 56.329 -0.094 0.000 2.148 65 c CB -0.725 41.734 42.510 -0.084 0.000 2.584 65 c HN -0.168 8.001 8.230 -0.101 0.000 0.579 66 K N 4.679 125.038 120.400 -0.068 0.000 2.116 66 K HA -0.177 4.116 4.320 -0.045 0.000 0.203 66 K C 0.846 177.415 176.600 -0.051 0.000 1.052 66 K CA 1.842 58.098 56.287 -0.051 0.000 0.952 66 K CB 0.240 32.716 32.500 -0.040 0.000 0.729 66 K HN 0.426 9.115 8.250 -0.077 -0.485 0.446 67 D N -2.305 118.055 120.400 -0.066 0.000 3.685 67 D HA -0.296 4.279 4.640 -0.109 0.000 0.152 67 D C 0.448 176.715 176.300 -0.055 0.000 0.966 67 D CA 2.030 55.982 54.000 -0.080 0.000 1.085 67 D CB -0.843 39.909 40.800 -0.081 0.000 0.521 67 D HN -0.234 8.346 8.370 -0.073 -0.253 0.543 68 G N -0.273 108.485 108.800 -0.070 0.000 2.356 68 G HA2 -0.048 3.876 3.960 -0.060 0.000 0.266 68 G HA3 -0.048 3.879 3.960 -0.055 0.000 0.266 68 G C -2.100 172.775 174.900 -0.043 0.000 1.312 68 G CA -0.441 44.624 45.100 -0.058 0.000 0.922 68 G HN 0.238 8.492 8.290 -0.059 0.000 0.480 69 Q N -0.888 118.892 119.800 -0.033 0.000 3.065 69 Q HA 0.361 4.682 4.340 -0.032 0.000 0.207 69 Q C 0.013 175.980 176.000 -0.054 0.000 1.165 69 Q CA -0.165 55.620 55.803 -0.031 0.000 0.371 69 Q CB 0.766 29.497 28.738 -0.011 0.000 5.665 69 Q HN 0.165 8.420 8.270 -0.026 0.000 0.313 70 T N -6.129 108.388 114.554 -0.061 0.000 3.228 70 T HA 0.128 4.401 4.350 -0.128 0.000 0.278 70 T C -0.460 174.140 174.700 -0.167 0.000 1.014 70 T CA -0.694 61.339 62.100 -0.111 0.000 0.904 70 T CB -0.174 68.636 68.868 -0.096 0.000 1.110 70 T HN 0.066 8.281 8.240 -0.040 0.000 0.541 71 N N -0.429 118.211 118.700 -0.100 0.000 2.484 71 N HA -0.020 4.675 4.740 -0.076 0.000 0.245 71 N C -2.166 173.238 175.510 -0.175 0.000 1.184 71 N CA -0.683 52.337 53.050 -0.050 0.000 0.884 71 N CB -1.425 37.149 38.487 0.145 0.000 1.182 71 N HN 0.107 8.390 8.380 -0.055 0.064 0.493 72 c N -2.411 115.927 118.600 -0.437 0.000 2.454 72 c HA 0.861 5.523 4.570 -0.170 -0.194 0.336 72 c C -1.143 172.499 174.090 -0.747 0.000 1.189 72 c CA -0.182 55.921 56.329 -0.377 0.000 1.877 72 c CB 3.265 45.644 42.510 -0.219 0.000 2.348 72 c HN -0.952 6.906 8.230 -0.438 0.109 0.508 73 Y N -1.199 119.038 120.300 -0.105 0.000 2.470 73 Y HA 0.513 5.229 4.550 -0.090 -0.220 0.341 73 Y C -1.906 173.910 175.900 -0.139 0.000 1.021 73 Y CA -1.399 56.635 58.100 -0.110 0.000 1.025 73 Y CB 4.152 42.547 38.460 -0.108 0.000 1.266 73 Y HN 0.682 8.942 8.280 -0.033 0.000 0.448 74 Q N 3.458 123.251 119.800 -0.012 0.000 2.293 74 Q HA 0.825 5.361 4.340 -0.040 -0.220 0.261 74 Q C -0.141 175.816 176.000 -0.073 0.000 0.960 74 Q CA -2.529 53.249 55.803 -0.041 0.000 0.882 74 Q CB 3.898 32.608 28.738 -0.047 0.000 1.275 74 Q HN 0.795 8.951 8.270 -0.010 0.108 0.445 75 S N 6.200 121.897 115.700 -0.006 0.000 2.562 75 S HA 0.196 4.777 4.470 -0.143 -0.196 0.281 75 S C 1.135 175.824 174.600 0.147 0.000 1.333 75 S CA -0.375 57.825 58.200 -0.000 0.000 1.052 75 S CB 0.806 64.052 63.200 0.077 0.000 0.884 75 S HN 0.343 8.673 8.310 0.032 0.000 0.506 76 Y N 4.901 125.283 120.300 0.137 0.000 2.220 76 Y HA -0.211 4.397 4.550 0.095 0.000 0.291 76 Y C 0.769 176.812 175.900 0.237 0.000 1.129 76 Y CA 2.211 60.392 58.100 0.136 0.000 1.161 76 Y CB -0.059 38.449 38.460 0.080 0.000 0.997 76 Y HN 0.279 8.827 8.280 -0.107 -0.333 0.522 77 S N -2.128 113.765 115.700 0.323 0.000 2.632 77 S HA 0.124 4.704 4.470 0.183 0.000 0.271 77 S C -0.984 173.639 174.600 0.039 0.000 1.260 77 S CA 0.186 58.493 58.200 0.179 0.000 1.010 77 S CB 1.409 64.678 63.200 0.114 0.000 0.965 77 S HN -0.130 8.348 8.310 0.280 0.000 0.534 78 T N -1.295 113.157 114.554 -0.169 0.000 2.882 78 T HA -0.122 4.118 4.350 -0.373 -0.114 0.287 78 T C -0.590 174.068 174.700 -0.071 0.000 1.014 78 T CA 0.388 62.322 62.100 -0.276 0.000 1.049 78 T CB 0.889 69.560 68.868 -0.328 0.000 1.001 78 T HN 0.070 8.239 8.240 -0.119 0.000 0.525 79 M N 0.817 120.397 119.600 -0.033 0.000 2.591 79 M HA 0.255 4.875 4.480 0.030 -0.121 0.306 79 M C -1.297 175.027 176.300 0.040 0.000 1.190 79 M CA -2.453 52.865 55.300 0.029 0.000 0.889 79 M CB 4.706 37.348 32.600 0.070 0.000 1.728 79 M HN 0.358 8.507 8.290 -0.054 0.109 0.458 80 S N 2.331 118.070 115.700 0.065 0.000 2.481 80 S HA 0.304 4.972 4.470 0.077 -0.151 0.276 80 S C -0.468 174.205 174.600 0.123 0.000 1.247 80 S CA -0.314 57.947 58.200 0.102 0.000 1.053 80 S CB 0.160 63.435 63.200 0.126 0.000 0.925 80 S HN 0.287 8.988 8.310 0.068 -0.351 0.491 81 I N 1.588 122.223 120.570 0.108 0.000 3.074 81 I HA 1.060 5.292 4.170 -0.130 -0.140 0.310 81 I C -1.975 174.197 176.117 0.091 0.000 1.153 81 I CA -2.572 58.737 61.300 0.016 0.000 0.993 81 I CB 4.800 42.799 38.000 -0.002 0.000 1.237 81 I HN 0.495 8.766 8.210 0.102 0.000 0.443 82 T N 3.466 118.056 114.554 0.060 0.000 2.841 82 T HA 0.589 5.178 4.350 0.114 -0.171 0.285 82 T C -1.278 173.477 174.700 0.092 0.000 0.991 82 T CA -0.885 61.302 62.100 0.146 0.000 0.966 82 T CB 2.078 71.117 68.868 0.285 0.000 0.962 82 T HN 0.559 8.768 8.240 -0.051 0.000 0.438 83 D N 7.239 127.685 120.400 0.076 0.000 2.249 83 D HA 0.262 4.901 4.640 -0.002 0.000 0.246 83 D C -1.367 175.000 176.300 0.111 0.000 1.114 83 D CA 0.063 54.096 54.000 0.054 0.000 0.854 83 D CB 1.322 42.150 40.800 0.047 0.000 1.132 83 D HN 0.193 8.611 8.370 0.080 0.000 0.461 84 c N 4.011 122.668 118.600 0.096 0.000 2.298 84 c HA 0.722 5.595 4.570 0.193 -0.188 0.323 84 c C -1.126 173.085 174.090 0.201 0.000 1.284 84 c CA -1.536 54.878 56.329 0.142 0.000 1.577 84 c CB 1.133 43.658 42.510 0.026 0.000 2.249 84 c HN 0.295 8.545 8.230 0.033 0.000 0.497 85 R N 3.595 124.276 120.500 0.301 0.000 2.538 85 R HA 0.620 5.272 4.340 0.250 -0.162 0.292 85 R C -1.721 174.713 176.300 0.222 0.000 1.008 85 R CA -1.363 54.887 56.100 0.250 0.000 0.896 85 R CB 4.490 34.870 30.300 0.132 0.000 1.187 85 R HN 0.183 8.637 8.270 0.306 0.000 0.440 86 E N 8.190 128.453 120.200 0.105 0.000 2.414 86 E HA -0.036 4.126 4.350 -0.637 -0.193 0.263 86 E C 0.032 176.553 176.600 -0.131 0.000 1.000 86 E CA 0.860 57.110 56.400 -0.250 0.000 0.914 86 E CB 1.136 30.696 29.700 -0.233 0.000 0.948 86 E HN 0.079 8.541 8.360 0.170 0.000 0.444 87 T N 3.187 117.638 114.554 -0.172 0.000 2.899 87 T HA 0.185 4.507 4.350 -0.046 0.000 0.284 87 T C 1.848 176.502 174.700 -0.077 0.000 1.004 87 T CA -1.449 60.601 62.100 -0.084 0.000 1.043 87 T CB 1.049 69.878 68.868 -0.064 0.000 1.013 87 T HN 0.097 8.171 8.240 -0.276 0.000 0.518 88 G N 0.597 109.372 108.800 -0.042 0.000 2.448 88 G HA2 -0.190 3.758 3.960 -0.021 0.000 0.219 88 G HA3 -0.190 3.752 3.960 -0.031 0.000 0.219 88 G C 0.289 175.169 174.900 -0.034 0.000 1.127 88 G CA 1.204 46.285 45.100 -0.032 0.000 0.766 88 G HN 0.487 8.758 8.290 -0.031 0.000 0.552 89 S N -1.132 114.545 115.700 -0.037 0.000 2.558 89 S HA 0.046 4.500 4.470 -0.025 0.000 0.217 89 S C 0.331 174.905 174.600 -0.044 0.000 0.975 89 S CA 0.182 58.362 58.200 -0.033 0.000 0.912 89 S CB 0.499 63.684 63.200 -0.026 0.000 0.776 89 S HN -0.400 7.857 8.310 -0.039 0.029 0.526 90 S N 3.866 119.523 115.700 -0.071 0.000 2.568 90 S HA -0.259 4.163 4.470 -0.080 0.000 0.282 90 S C -1.404 173.169 174.600 -0.045 0.000 1.338 90 S CA 1.853 60.001 58.200 -0.087 0.000 1.045 90 S CB 0.662 63.761 63.200 -0.170 0.000 0.873 90 S HN -0.702 7.399 8.310 -0.081 0.160 0.516 91 K N 4.600 124.986 120.400 -0.023 0.000 2.575 91 K HA 0.268 4.610 4.320 0.037 0.000 0.255 91 K C -1.803 174.831 176.600 0.057 0.000 0.953 91 K CA -0.868 55.434 56.287 0.024 0.000 0.840 91 K CB 2.736 35.248 32.500 0.019 0.000 1.303 91 K HN -0.100 8.130 8.250 -0.034 0.000 0.438 92 Y N 8.123 128.411 120.300 -0.021 0.000 2.895 92 Y HA -0.153 4.434 4.550 -0.002 -0.038 0.334 92 Y C -1.134 174.763 175.900 -0.005 0.000 1.261 92 Y CA -0.170 57.926 58.100 -0.006 0.000 1.560 92 Y CB 0.339 38.800 38.460 0.002 0.000 1.253 92 Y HN 0.564 8.976 8.280 0.220 0.000 0.582 93 P HA 0.143 3.654 4.420 -1.516 0.000 0.261 93 P C -1.840 175.279 177.300 -0.302 0.000 1.352 93 P CA 0.140 62.722 63.100 -0.864 0.000 0.891 93 P CB 1.119 32.345 31.700 -0.790 0.000 1.383 94 N N 2.420 121.029 118.700 -0.152 0.000 2.949 94 N HA 0.166 4.863 4.740 -0.072 0.000 0.243 94 N C -1.706 173.777 175.510 -0.045 0.000 1.113 94 N CA -0.603 52.401 53.050 -0.076 0.000 0.980 94 N CB -0.189 38.259 38.487 -0.064 0.000 1.256 94 N HN -0.117 8.099 8.380 -0.138 0.081 0.508 95 c N 2.692 121.287 118.600 -0.009 0.000 2.325 95 c HA 0.562 5.077 4.570 -0.092 0.000 0.347 95 c C -0.615 173.431 174.090 -0.072 0.000 1.263 95 c CA -1.318 54.999 56.329 -0.020 0.000 1.806 95 c CB -1.437 41.175 42.510 0.169 0.000 2.405 95 c HN -0.079 8.154 8.230 0.006 0.000 0.537 96 A N 5.080 127.716 122.820 -0.307 0.000 2.401 96 A HA 0.880 5.376 4.320 -0.010 -0.182 0.310 96 A C -2.232 175.040 177.584 -0.519 0.000 1.075 96 A CA -1.851 50.057 52.037 -0.214 0.000 0.746 96 A CB 3.555 22.492 19.000 -0.104 0.000 1.277 96 A HN 0.412 8.330 8.150 -0.388 0.000 0.425 97 Y N -1.070 119.250 120.300 0.033 0.000 2.504 97 Y HA 0.310 5.053 4.550 0.043 -0.166 0.344 97 Y C -0.775 175.155 175.900 0.050 0.000 1.023 97 Y CA -0.478 57.649 58.100 0.046 0.000 1.020 97 Y CB 4.909 43.405 38.460 0.061 0.000 1.282 97 Y HN 0.255 8.870 8.280 0.125 -0.260 0.454 98 K N 3.012 123.522 120.400 0.183 0.000 2.297 98 K HA 0.169 4.560 4.320 0.118 0.000 0.286 98 K C -0.365 176.339 176.600 0.174 0.000 1.053 98 K CA -1.318 55.054 56.287 0.141 0.000 0.940 98 K CB 0.768 33.326 32.500 0.095 0.000 1.019 98 K HN 0.558 8.904 8.250 0.161 0.000 0.475 99 T N 9.984 124.629 114.554 0.151 0.000 2.743 99 T HA 0.142 4.732 4.350 0.185 -0.129 0.293 99 T C -0.658 174.104 174.700 0.103 0.000 0.945 99 T CA 0.519 62.712 62.100 0.155 0.000 1.030 99 T CB 0.553 69.520 68.868 0.165 0.000 0.912 99 T HN 0.391 8.711 8.240 0.132 0.000 0.483 100 T N 9.060 123.673 114.554 0.098 0.000 2.809 100 T HA 0.307 4.690 4.350 0.054 0.000 0.284 100 T C -1.613 173.120 174.700 0.056 0.000 0.992 100 T CA -0.552 61.587 62.100 0.066 0.000 0.957 100 T CB 1.777 70.683 68.868 0.064 0.000 0.942 100 T HN 0.430 8.740 8.240 0.117 0.000 0.439 101 Q N 6.068 125.887 119.800 0.030 0.000 2.327 101 Q HA 0.108 4.582 4.340 0.028 -0.118 0.254 101 Q C -0.923 175.095 176.000 0.031 0.000 0.952 101 Q CA 0.808 56.622 55.803 0.019 0.000 0.884 101 Q CB 1.127 29.856 28.738 -0.015 0.000 1.224 101 Q HN 0.561 8.845 8.270 0.023 0.000 0.422 102 A N 2.346 125.190 122.820 0.041 0.000 2.609 102 A HA 0.225 4.564 4.320 0.031 0.000 0.291 102 A C -2.883 174.723 177.584 0.037 0.000 1.096 102 A CA -0.660 51.400 52.037 0.039 0.000 0.684 102 A CB 3.308 22.337 19.000 0.049 0.000 1.282 102 A HN 0.661 8.842 8.150 0.052 0.000 0.412 103 N N 0.498 119.211 118.700 0.022 0.000 2.609 103 N HA 0.641 5.622 4.740 0.012 -0.233 0.268 103 N C -1.497 173.996 175.510 -0.028 0.000 1.106 103 N CA -0.353 52.698 53.050 0.001 0.000 0.823 103 N CB 0.890 39.373 38.487 -0.007 0.000 1.263 103 N HN 0.127 8.520 8.380 0.021 0.000 0.533 104 K N 2.837 123.219 120.400 -0.030 0.000 2.480 104 K HA 0.285 4.556 4.320 -0.082 0.000 0.258 104 K C -1.674 174.870 176.600 -0.093 0.000 0.990 104 K CA -1.923 54.340 56.287 -0.039 0.000 0.857 104 K CB 4.843 37.383 32.500 0.067 0.000 1.384 104 K HN 0.102 8.350 8.250 -0.005 0.000 0.446 105 H N 0.800 119.911 119.070 0.068 0.000 2.803 105 H HA 0.208 4.801 4.556 0.062 0.000 0.330 105 H C 0.856 176.214 175.328 0.049 0.000 1.057 105 H CA 1.389 57.471 56.048 0.057 0.000 1.458 105 H CB -0.081 29.709 29.762 0.046 0.000 1.470 105 H HN 0.387 8.655 8.280 -0.019 0.000 0.560 106 I N -1.942 118.709 120.570 0.135 0.000 2.566 106 I HA 0.509 4.704 4.170 0.042 0.000 0.303 106 I C -1.704 174.356 176.117 -0.094 0.000 0.983 106 I CA -1.312 60.009 61.300 0.034 0.000 1.235 106 I CB 2.156 40.230 38.000 0.123 0.000 1.386 106 I HN 0.082 8.373 8.210 0.135 0.000 0.494 107 I N 2.999 123.382 120.570 -0.311 0.000 2.439 107 I HA 0.756 5.073 4.170 -0.169 -0.248 0.285 107 I C -1.168 174.693 176.117 -0.426 0.000 1.021 107 I CA -1.594 59.540 61.300 -0.278 0.000 1.091 107 I CB 1.888 39.760 38.000 -0.212 0.000 1.242 107 I HN 0.218 8.126 8.210 -0.503 0.000 0.439 108 V N 2.901 122.670 119.914 -0.241 0.000 2.715 108 V HA 0.876 4.961 4.120 -0.269 -0.127 0.310 108 V C -1.946 174.086 176.094 -0.103 0.000 1.054 108 V CA -3.812 58.360 62.300 -0.214 0.000 0.928 108 V CB 3.399 35.092 31.823 -0.217 0.000 1.007 108 V HN 0.416 8.518 8.190 -0.147 0.000 0.437 109 A N 2.424 125.195 122.820 -0.082 0.000 2.331 109 A HA 0.490 5.006 4.320 -0.003 -0.197 0.283 109 A C -0.983 176.516 177.584 -0.141 0.000 1.142 109 A CA -1.564 50.457 52.037 -0.026 0.000 0.812 109 A CB 1.377 20.439 19.000 0.104 0.000 1.074 109 A HN 0.052 8.162 8.150 -0.068 0.000 0.497 110 c N 2.979 121.489 118.600 -0.151 0.000 2.561 110 c HA 0.911 5.356 4.570 -0.506 -0.179 0.319 110 c C -1.158 172.557 174.090 -0.626 0.000 1.198 110 c CA -0.996 55.023 56.329 -0.516 0.000 1.665 110 c CB 3.056 45.062 42.510 -0.840 0.000 2.258 110 c HN 0.235 8.467 8.230 0.004 0.000 0.493 111 E N -0.802 119.006 120.200 -0.652 0.000 2.407 111 E HA 0.151 4.417 4.350 -0.140 0.000 0.279 111 E C -1.091 175.414 176.600 -0.159 0.000 1.012 111 E CA -0.686 55.543 56.400 -0.284 0.000 0.800 111 E CB 5.099 34.744 29.700 -0.093 0.000 1.276 111 E HN 0.309 8.284 8.360 -0.641 0.000 0.452 112 G N -0.319 108.534 108.800 0.089 0.000 2.592 112 G HA2 -0.348 3.624 3.960 0.020 0.000 0.684 112 G HA3 -0.348 3.655 3.960 0.072 0.000 0.684 112 G C -2.432 172.559 174.900 0.152 0.000 1.291 112 G CA -0.453 44.696 45.100 0.082 0.000 0.891 112 G HN 0.036 8.436 8.290 0.183 0.000 0.544 113 N N -0.658 118.088 118.700 0.075 0.000 2.576 113 N HA 0.319 5.109 4.740 0.084 0.000 0.269 113 N C -1.641 173.889 175.510 0.033 0.000 1.058 113 N CA -2.151 50.935 53.050 0.061 0.000 0.860 113 N CB 0.446 38.956 38.487 0.038 0.000 1.249 113 N HN -0.095 8.315 8.380 0.051 0.000 0.525 114 P HA 0.040 4.491 4.420 0.051 0.000 0.274 114 P C -2.216 175.127 177.300 0.073 0.000 1.237 114 P CA -0.378 62.748 63.100 0.043 0.000 0.793 114 P CB 1.358 33.067 31.700 0.015 0.000 0.977 115 Y N 2.268 122.523 120.300 -0.075 0.000 2.477 115 Y HA -0.129 4.627 4.550 -0.082 -0.255 0.349 115 Y C -0.944 174.876 175.900 -0.133 0.000 0.977 115 Y CA -0.119 57.922 58.100 -0.098 0.000 1.214 115 Y CB -0.264 38.130 38.460 -0.109 0.000 1.124 115 Y HN 0.034 8.416 8.280 0.170 0.000 0.521 116 V N 1.616 121.324 119.914 -0.343 0.000 3.130 116 V HA 0.658 4.606 4.120 -0.286 0.000 0.310 116 V C -2.856 172.964 176.094 -0.457 0.000 1.158 116 V CA -4.861 57.248 62.300 -0.319 0.000 1.029 116 V CB 1.839 33.548 31.823 -0.190 0.000 1.057 116 V HN -0.047 7.908 8.190 -0.391 0.000 0.436 117 P HA 0.189 4.381 4.420 -0.646 -0.159 0.271 117 P C -0.317 176.508 177.300 -0.792 0.000 1.216 117 P CA 0.319 62.951 63.100 -0.780 0.000 0.771 117 P CB 0.009 30.995 31.700 -1.190 0.000 0.864 118 V N -5.767 113.766 119.914 -0.634 0.000 3.497 118 V HA 0.335 4.253 4.120 -0.337 0.000 0.272 118 V C -1.089 174.689 176.094 -0.526 0.000 1.474 118 V CA -0.313 61.693 62.300 -0.490 0.000 1.025 118 V CB 2.518 34.065 31.823 -0.459 0.000 0.820 118 V HN 0.497 8.348 8.190 -0.564 0.000 0.437 119 H N -0.871 118.219 119.070 0.033 0.000 2.930 119 H HA 0.330 5.109 4.556 0.370 0.000 0.371 119 H C -2.040 173.405 175.328 0.196 0.000 1.169 119 H CA -1.231 54.937 56.048 0.199 0.000 1.157 119 H CB 3.573 33.379 29.762 0.073 0.000 1.789 119 H HN -0.779 7.349 8.280 -0.254 0.000 0.547 120 F N 3.097 123.119 119.950 0.120 0.000 2.390 120 F HA -0.072 4.490 4.527 0.058 0.000 0.361 120 F C -1.111 174.645 175.800 -0.072 0.000 1.124 120 F CA 0.057 57.986 58.000 -0.118 0.000 1.149 120 F CB 0.519 39.051 39.000 -0.779 0.000 1.160 120 F HN 0.632 9.088 8.300 0.261 0.000 0.501 121 D N 8.280 128.435 120.400 -0.409 0.000 2.197 121 D HA 0.073 4.670 4.640 -0.072 0.000 0.212 121 D C -0.869 175.329 176.300 -0.171 0.000 0.963 121 D CA 1.541 55.420 54.000 -0.201 0.000 0.864 121 D CB 2.366 43.059 40.800 -0.178 0.000 1.009 121 D HN 0.453 8.440 8.370 -0.639 0.000 0.479 122 A N -5.199 117.401 122.820 -0.367 0.000 2.515 122 A HA 0.229 4.593 4.320 0.073 0.000 0.292 122 A C -2.957 174.567 177.584 -0.100 0.000 1.065 122 A CA -0.373 51.608 52.037 -0.094 0.000 0.641 122 A CB 1.740 20.702 19.000 -0.064 0.000 1.306 122 A HN -0.604 7.103 8.150 -0.738 0.000 0.441 123 S N -2.140 113.618 115.700 0.095 0.000 2.595 123 S HA 1.004 5.651 4.470 0.076 -0.131 0.281 123 S C -1.173 173.486 174.600 0.098 0.000 1.117 123 S CA -1.684 56.592 58.200 0.125 0.000 0.873 123 S CB 3.831 67.172 63.200 0.235 0.000 1.108 123 S HN -0.015 8.365 8.310 0.116 0.000 0.477 124 V N 0.000 119.987 119.914 0.122 0.000 2.409 124 V HA 0.000 4.178 4.120 0.096 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.865 31.823 0.070 0.000 1.184 124 V HN 0.000 8.281 8.190 0.151 0.000 0.556