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 1zu1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADEFGNGDAL DLPVGKDAVN SLIRENSHIF SDTQCKVCSA VLISESQKLA DATA SEQUENCE HYQSRKHANK VRRYMAINQG EDSVPAKKFK AAPAEISDGE DRSKCCPVCN DATA SEQUENCE MTFSSPVVAE SHYIGKTHIK NLRLREQ 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 2 A HA 0.000 4.346 4.320 0.044 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.015 19.000 0.024 0.000 0.831 3 D N -0.574 119.850 120.400 0.039 0.000 2.556 3 D HA 0.150 4.810 4.640 0.033 0.000 0.237 3 D C -0.721 175.609 176.300 0.051 0.000 1.296 3 D CA 0.358 54.380 54.000 0.037 0.000 0.807 3 D CB 1.385 42.200 40.800 0.025 0.000 1.084 3 D HN 0.133 8.527 8.370 0.040 0.000 0.510 4 E N -0.540 119.705 120.200 0.075 0.000 2.449 4 E HA 0.192 4.606 4.350 0.107 0.000 0.278 4 E C -1.565 175.150 176.600 0.191 0.000 0.992 4 E CA -0.605 55.858 56.400 0.104 0.000 0.807 4 E CB 2.084 31.822 29.700 0.064 0.000 1.350 4 E HN -0.549 7.857 8.360 0.076 0.000 0.462 5 F N -0.622 119.328 119.950 0.000 0.000 2.925 5 F HA 0.290 4.817 4.527 -0.000 0.000 0.355 5 F C -1.072 174.728 175.800 -0.000 0.000 1.073 5 F CA -0.318 57.682 58.000 -0.000 0.000 1.127 5 F CB 2.231 41.231 39.000 -0.000 0.000 1.123 5 F HN -0.038 8.390 8.300 0.214 0.000 0.551 6 G N -0.432 108.372 108.800 0.008 0.000 2.663 6 G HA2 -0.053 3.828 3.960 -0.132 0.000 0.299 6 G HA3 -0.053 3.900 3.960 -0.013 0.000 0.299 6 G C -2.649 172.241 174.900 -0.017 0.000 1.372 6 G CA -0.016 45.055 45.100 -0.049 0.000 0.781 6 G HN -0.476 8.139 8.290 0.078 -0.278 0.491 7 N N -2.585 116.102 118.700 -0.022 0.000 2.825 7 N HA 0.478 5.218 4.740 -0.001 0.000 0.253 7 N C 0.080 175.585 175.510 -0.008 0.000 1.426 7 N CA 0.141 53.184 53.050 -0.011 0.000 0.851 7 N CB 1.951 40.426 38.487 -0.020 0.000 1.470 7 N HN 0.656 9.017 8.380 -0.032 0.000 0.517 8 G N -0.764 108.034 108.800 -0.003 0.000 2.653 8 G HA2 -0.077 3.884 3.960 0.001 0.000 0.265 8 G HA3 -0.077 3.884 3.960 0.002 0.000 0.265 8 G C -1.366 173.531 174.900 -0.004 0.000 1.237 8 G CA 0.273 45.373 45.100 -0.001 0.000 0.946 8 G HN 0.088 8.377 8.290 -0.001 0.000 0.522 9 D N -1.737 118.662 120.400 -0.002 0.000 2.857 9 D HA 0.248 4.885 4.640 -0.004 0.000 0.227 9 D C -1.561 174.740 176.300 0.001 0.000 1.192 9 D CA 0.068 54.067 54.000 -0.002 0.000 0.857 9 D CB 1.582 42.379 40.800 -0.004 0.000 1.645 9 D HN -0.086 8.285 8.370 0.001 0.000 0.482 10 A N 3.552 126.373 122.820 0.002 0.000 2.599 10 A HA 0.254 4.577 4.320 0.006 0.000 0.290 10 A C -2.029 175.559 177.584 0.007 0.000 1.101 10 A CA 0.060 52.101 52.037 0.006 0.000 0.674 10 A CB 1.176 20.180 19.000 0.007 0.000 1.277 10 A HN 0.152 8.303 8.150 0.001 0.000 0.419 11 L N -0.164 121.065 121.223 0.010 0.000 2.543 11 L HA 0.307 4.656 4.340 0.015 0.000 0.265 11 L C -1.181 175.700 176.870 0.018 0.000 0.945 11 L CA 1.024 55.872 54.840 0.013 0.000 0.869 11 L CB 2.286 44.351 42.059 0.010 0.000 1.294 11 L HN 0.097 8.333 8.230 0.011 0.000 0.405 12 D N 3.459 123.874 120.400 0.025 0.000 2.562 12 D HA -0.031 4.626 4.640 0.027 0.000 0.246 12 D C -0.478 175.848 176.300 0.043 0.000 1.347 12 D CA -0.260 53.759 54.000 0.032 0.000 0.800 12 D CB 0.496 41.316 40.800 0.033 0.000 1.111 12 D HN 0.077 8.463 8.370 0.027 0.000 0.508 13 L N 1.158 122.406 121.223 0.043 0.000 2.472 13 L HA 0.165 4.550 4.340 0.075 0.000 0.260 13 L C -0.614 176.283 176.870 0.043 0.000 1.209 13 L CA -1.237 53.635 54.840 0.054 0.000 0.817 13 L CB -0.372 41.715 42.059 0.046 0.000 1.106 13 L HN -0.506 7.744 8.230 0.034 0.000 0.479 14 P HA 0.049 4.485 4.420 0.026 0.000 0.272 14 P C -2.159 175.151 177.300 0.017 0.000 1.223 14 P CA -0.372 62.745 63.100 0.028 0.000 0.784 14 P CB 0.807 32.518 31.700 0.018 0.000 0.923 15 V N -0.288 119.633 119.914 0.011 0.000 2.462 15 V HA 0.143 4.412 4.120 0.006 -0.145 0.288 15 V C 0.108 176.204 176.094 0.004 0.000 1.020 15 V CA -0.818 61.486 62.300 0.007 0.000 0.857 15 V CB 1.529 33.356 31.823 0.007 0.000 1.013 15 V HN 0.002 8.198 8.190 0.011 0.000 0.431 16 G N 7.499 116.300 108.800 0.002 0.000 2.746 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.685 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.685 16 G C -1.252 173.648 174.900 -0.000 0.000 1.350 16 G CA -0.593 44.508 45.100 0.001 0.000 0.837 16 G HN 0.301 8.961 8.290 0.002 -0.369 0.564 17 K N 0.506 120.906 120.400 -0.000 0.000 2.103 17 K HA -0.346 3.974 4.320 0.001 0.000 0.207 17 K C 0.878 177.473 176.600 -0.008 0.000 1.048 17 K CA 2.920 59.206 56.287 -0.002 0.000 0.930 17 K CB -0.135 32.365 32.500 -0.000 0.000 0.716 17 K HN 0.365 8.615 8.250 -0.000 0.000 0.444 18 D N -1.692 118.704 120.400 -0.006 0.000 2.117 18 D HA -0.274 4.361 4.640 -0.008 0.000 0.197 18 D C 1.806 178.100 176.300 -0.011 0.000 0.987 18 D CA 3.616 57.611 54.000 -0.007 0.000 0.829 18 D CB -0.555 40.243 40.800 -0.003 0.000 0.961 18 D HN 0.265 8.633 8.370 -0.003 0.000 0.460 19 A N 0.100 122.915 122.820 -0.009 0.000 1.898 19 A HA -0.289 4.028 4.320 -0.004 0.000 0.216 19 A C 1.843 179.410 177.584 -0.029 0.000 1.181 19 A CA 3.097 55.128 52.037 -0.009 0.000 0.620 19 A CB -0.474 18.527 19.000 0.001 0.000 0.819 19 A HN -0.590 7.557 8.150 -0.005 0.000 0.442 20 V N -0.585 119.305 119.914 -0.040 0.000 2.295 20 V HA -0.663 3.375 4.120 -0.136 0.000 0.246 20 V C 1.754 177.764 176.094 -0.140 0.000 1.049 20 V CA 4.981 67.224 62.300 -0.095 0.000 1.024 20 V CB -0.187 31.616 31.823 -0.033 0.000 0.648 20 V HN -0.221 7.956 8.190 -0.022 0.000 0.447 21 N N -0.084 118.570 118.700 -0.075 0.000 2.120 21 N HA -0.312 4.378 4.740 -0.083 0.000 0.188 21 N C 2.435 177.912 175.510 -0.054 0.000 1.024 21 N CA 3.264 56.276 53.050 -0.064 0.000 0.852 21 N CB -0.726 37.743 38.487 -0.030 0.000 1.003 21 N HN 0.256 8.609 8.380 -0.045 0.000 0.424 22 S N 1.383 117.062 115.700 -0.035 0.000 2.368 22 S HA -0.270 4.195 4.470 -0.009 0.000 0.225 22 S C 1.845 176.441 174.600 -0.006 0.000 1.030 22 S CA 3.957 62.148 58.200 -0.014 0.000 0.999 22 S CB -0.131 63.067 63.200 -0.003 0.000 0.844 22 S HN -0.229 8.062 8.310 -0.032 0.000 0.459 23 L N 2.394 123.604 121.223 -0.021 0.000 2.046 23 L HA -0.293 4.094 4.340 0.078 0.000 0.208 23 L C 1.447 178.351 176.870 0.056 0.000 1.077 23 L CA 3.209 58.063 54.840 0.024 0.000 0.747 23 L CB -0.150 41.895 42.059 -0.023 0.000 0.896 23 L HN -0.074 8.129 8.230 -0.045 0.000 0.432 24 I N -1.875 118.637 120.570 -0.097 0.000 2.142 24 I HA -0.577 3.614 4.170 0.034 0.000 0.240 24 I C 2.540 178.670 176.117 0.022 0.000 1.078 24 I CA 4.118 65.376 61.300 -0.071 0.000 1.343 24 I CB -0.323 37.558 38.000 -0.198 0.000 1.046 24 I HN -0.013 8.089 8.210 -0.180 0.000 0.405 25 R N -0.798 119.705 120.500 0.004 0.000 2.081 25 R HA -0.286 4.066 4.340 0.020 0.000 0.235 25 R C 2.787 179.107 176.300 0.033 0.000 1.131 25 R CA 2.770 58.880 56.100 0.017 0.000 0.960 25 R CB -0.582 29.721 30.300 0.005 0.000 0.856 25 R HN -0.118 8.140 8.270 -0.021 0.000 0.436 26 E N -2.544 117.680 120.200 0.040 0.000 2.418 26 E HA -0.143 4.225 4.350 0.030 0.000 0.197 26 E C 0.193 176.837 176.600 0.072 0.000 1.026 26 E CA 1.972 58.400 56.400 0.047 0.000 0.862 26 E CB 0.218 29.947 29.700 0.048 0.000 0.799 26 E HN -0.081 8.300 8.360 0.036 0.000 0.518 27 N N -1.135 117.613 118.700 0.081 0.000 2.517 27 N HA 0.320 5.228 4.740 0.280 0.000 0.285 27 N C -0.301 175.223 175.510 0.024 0.000 1.528 27 N CA -0.229 52.846 53.050 0.041 0.000 0.892 27 N CB 0.981 39.281 38.487 -0.312 0.000 1.356 27 N HN -0.681 7.578 8.380 0.079 0.168 0.495 28 S N 1.737 117.512 115.700 0.126 0.000 2.462 28 S HA -0.322 4.413 4.470 0.062 -0.228 0.243 28 S C 0.654 175.307 174.600 0.088 0.000 1.003 28 S CA 2.651 60.902 58.200 0.086 0.000 0.970 28 S CB 0.043 63.283 63.200 0.067 0.000 0.762 28 S HN -0.370 8.013 8.310 0.122 0.000 0.510 29 H N -2.619 116.407 119.070 -0.074 0.000 2.502 29 H HA 0.083 4.614 4.556 -0.041 0.000 0.283 29 H C 0.613 175.888 175.328 -0.087 0.000 1.015 29 H CA 1.475 57.483 56.048 -0.067 0.000 1.298 29 H CB -0.069 29.655 29.762 -0.064 0.000 1.411 29 H HN -0.072 8.487 8.280 0.563 0.059 0.556 30 I N -6.461 113.761 120.570 -0.580 0.000 4.730 30 I HA 0.345 4.335 4.170 -0.301 0.000 0.332 30 I C -1.861 174.161 176.117 -0.158 0.000 1.299 30 I CA 0.190 61.175 61.300 -0.524 0.000 1.294 30 I CB 2.469 39.931 38.000 -0.898 0.000 1.317 30 I HN -0.247 7.417 8.210 -0.665 0.147 0.457 31 F N 0.250 120.146 119.950 -0.089 0.000 2.546 31 F HA 0.708 5.315 4.527 0.133 0.000 0.320 31 F C -1.603 174.196 175.800 -0.001 0.000 1.076 31 F CA -3.279 54.733 58.000 0.020 0.000 0.928 31 F CB 3.504 42.463 39.000 -0.067 0.000 1.189 31 F HN 0.038 8.204 8.300 -0.224 0.000 0.465 32 S N -0.948 114.909 115.700 0.261 0.000 2.625 32 S HA 0.316 4.839 4.470 0.088 0.000 0.271 32 S C -0.240 174.442 174.600 0.136 0.000 1.161 32 S CA -1.029 57.250 58.200 0.133 0.000 0.820 32 S CB 2.818 66.072 63.200 0.089 0.000 1.137 32 S HN 0.128 8.679 8.310 0.401 0.000 0.470 33 D N -0.101 120.344 120.400 0.075 0.000 2.309 33 D HA -0.198 4.487 4.640 0.075 0.000 0.212 33 D C -0.370 175.968 176.300 0.063 0.000 0.968 33 D CA 2.612 56.652 54.000 0.066 0.000 0.882 33 D CB 0.004 40.824 40.800 0.032 0.000 0.918 33 D HN 0.357 8.759 8.370 0.053 0.000 0.503 34 T N -3.659 110.924 114.554 0.049 0.000 3.328 34 T HA 0.240 4.746 4.350 -0.008 -0.162 0.305 34 T C -1.747 172.937 174.700 -0.026 0.000 0.939 34 T CA -0.651 61.452 62.100 0.004 0.000 0.950 34 T CB 1.033 69.900 68.868 -0.001 0.000 1.182 34 T HN -0.823 7.392 8.240 0.059 0.061 0.545 35 Q N 0.086 119.883 119.800 -0.005 0.000 2.438 35 Q HA 0.304 4.704 4.340 -0.130 -0.138 0.272 35 Q C -2.923 173.080 176.000 0.005 0.000 0.994 35 Q CA -0.271 55.503 55.803 -0.048 0.000 0.887 35 Q CB 3.780 32.507 28.738 -0.019 0.000 1.432 35 Q HN -0.524 7.783 8.270 0.062 0.000 0.392 36 C N 7.283 126.519 119.300 -0.106 0.000 2.293 36 C HA 0.576 5.209 4.460 0.289 0.000 0.323 36 C C -0.107 174.905 174.990 0.037 0.000 1.240 36 C CA -2.096 56.939 59.018 0.029 0.000 1.497 36 C CB 0.691 28.287 27.740 -0.240 0.000 2.171 36 C HN 1.023 9.126 8.230 -0.212 0.000 0.465 37 K N 7.609 128.052 120.400 0.071 0.000 2.103 37 K HA -0.250 4.055 4.320 -0.024 0.000 0.204 37 K C 1.980 178.528 176.600 -0.086 0.000 1.052 37 K CA 3.546 59.816 56.287 -0.027 0.000 0.945 37 K CB 0.142 32.599 32.500 -0.072 0.000 0.722 37 K HN 0.748 9.086 8.250 0.147 0.000 0.443 38 V N -1.015 118.827 119.914 -0.120 0.000 2.332 38 V HA -0.441 3.345 4.120 -0.557 0.000 0.248 38 V C 0.927 176.984 176.094 -0.062 0.000 1.055 38 V CA 4.515 66.655 62.300 -0.267 0.000 1.038 38 V CB -0.153 31.539 31.823 -0.218 0.000 0.651 38 V HN -0.170 8.028 8.190 0.014 0.000 0.450 39 C N -5.044 114.293 119.300 0.061 0.000 2.791 39 C HA 0.187 4.688 4.460 0.068 0.000 0.270 39 C C -0.885 174.134 174.990 0.048 0.000 1.257 39 C CA -1.427 57.651 59.018 0.099 0.000 1.699 39 C CB -1.668 26.243 27.740 0.286 0.000 1.904 39 C HN -0.620 7.683 8.230 0.122 0.000 0.603 40 S N -0.381 115.323 115.700 0.007 0.000 3.378 40 S HA -0.405 4.108 4.470 -0.020 -0.054 0.365 40 S C -1.034 173.553 174.600 -0.022 0.000 0.951 40 S CA 1.222 59.416 58.200 -0.010 0.000 1.274 40 S CB -1.776 61.423 63.200 -0.000 0.000 0.915 40 S HN -0.262 7.825 8.310 -0.002 0.222 0.513 41 A N -1.162 121.619 122.820 -0.064 0.000 2.449 41 A HA 0.400 4.684 4.320 -0.060 0.000 0.302 41 A C -2.258 175.227 177.584 -0.165 0.000 1.048 41 A CA -0.733 51.243 52.037 -0.101 0.000 0.708 41 A CB 3.217 22.163 19.000 -0.088 0.000 1.274 41 A HN -0.053 8.047 8.150 -0.084 0.000 0.410 42 V N 1.529 121.370 119.914 -0.121 0.000 2.686 42 V HA 0.038 4.188 4.120 -0.113 -0.098 0.295 42 V C 0.049 176.054 176.094 -0.148 0.000 1.057 42 V CA 0.060 62.292 62.300 -0.113 0.000 1.012 42 V CB 0.989 32.774 31.823 -0.064 0.000 1.006 42 V HN 0.317 8.456 8.190 -0.086 0.000 0.477 43 L N 6.111 127.251 121.223 -0.139 0.000 2.556 43 L HA 0.425 4.680 4.340 -0.143 0.000 0.243 43 L C 0.560 177.388 176.870 -0.071 0.000 1.331 43 L CA -1.404 53.353 54.840 -0.137 0.000 0.927 43 L CB -0.889 41.053 42.059 -0.194 0.000 1.219 43 L HN 0.735 8.799 8.230 -0.108 0.101 0.490 44 I N -2.041 118.496 120.570 -0.055 0.000 2.761 44 I HA -0.150 4.002 4.170 -0.030 0.000 0.266 44 I C 0.098 176.200 176.117 -0.025 0.000 1.239 44 I CA 1.872 63.152 61.300 -0.034 0.000 1.451 44 I CB -0.667 37.316 38.000 -0.029 0.000 1.096 44 I HN 0.285 8.458 8.210 -0.062 0.000 0.465 45 S N -1.602 114.082 115.700 -0.027 0.000 2.570 45 S HA 0.172 4.635 4.470 -0.012 0.000 0.270 45 S C -0.310 174.281 174.600 -0.015 0.000 1.149 45 S CA -1.699 56.491 58.200 -0.017 0.000 0.837 45 S CB 1.501 64.691 63.200 -0.016 0.000 1.124 45 S HN -0.839 7.379 8.310 -0.038 0.069 0.465 46 E N 4.068 124.265 120.200 -0.005 0.000 2.118 46 E HA -0.342 4.016 4.350 0.015 0.000 0.195 46 E C 1.492 178.092 176.600 -0.000 0.000 0.992 46 E CA 3.470 59.873 56.400 0.005 0.000 0.804 46 E CB 0.148 29.852 29.700 0.007 0.000 0.741 46 E HN 0.611 8.968 8.360 -0.004 0.000 0.458 47 S N -1.230 114.465 115.700 -0.008 0.000 2.382 47 S HA -0.359 4.106 4.470 -0.008 0.000 0.228 47 S C 2.481 177.068 174.600 -0.021 0.000 1.027 47 S CA 2.950 61.143 58.200 -0.012 0.000 0.991 47 S CB -0.345 62.848 63.200 -0.012 0.000 0.823 47 S HN -0.274 8.016 8.310 -0.009 0.014 0.469 48 Q N 1.814 121.596 119.800 -0.030 0.000 2.079 48 Q HA -0.232 4.084 4.340 -0.039 0.000 0.200 48 Q C 2.042 177.999 176.000 -0.073 0.000 0.974 48 Q CA 3.004 58.779 55.803 -0.047 0.000 0.840 48 Q CB -0.385 28.320 28.738 -0.055 0.000 0.898 48 Q HN -0.515 7.739 8.270 -0.027 0.000 0.430 49 K N 1.387 121.747 120.400 -0.066 0.000 2.032 49 K HA -0.325 3.843 4.320 -0.254 0.000 0.209 49 K C 2.074 178.681 176.600 0.013 0.000 1.048 49 K CA 3.649 59.898 56.287 -0.064 0.000 0.927 49 K CB -0.406 32.132 32.500 0.064 0.000 0.712 49 K HN -0.254 7.904 8.250 -0.040 0.067 0.441 50 L N -1.553 119.689 121.223 0.032 0.000 2.046 50 L HA -0.344 4.043 4.340 0.078 0.000 0.208 50 L C 2.235 179.099 176.870 -0.009 0.000 1.077 50 L CA 2.821 57.681 54.840 0.034 0.000 0.747 50 L CB -0.276 41.793 42.059 0.016 0.000 0.896 50 L HN 0.229 8.363 8.230 0.017 0.107 0.432 51 A N -2.035 120.763 122.820 -0.036 0.000 1.897 51 A HA -0.334 3.955 4.320 -0.051 0.000 0.215 51 A C 1.768 179.284 177.584 -0.113 0.000 1.181 51 A CA 2.865 54.867 52.037 -0.059 0.000 0.620 51 A CB -0.738 18.233 19.000 -0.048 0.000 0.821 51 A HN -0.321 7.809 8.150 -0.032 0.000 0.443 52 H N 0.220 119.128 119.070 -0.271 0.000 2.293 52 H HA -0.341 4.042 4.556 -0.288 0.000 0.300 52 H C 2.981 177.940 175.328 -0.615 0.000 1.082 52 H CA 4.240 60.031 56.048 -0.429 0.000 1.308 52 H CB 0.348 29.760 29.762 -0.583 0.000 1.375 52 H HN -0.023 8.211 8.280 -0.076 0.000 0.495 53 Y N -3.081 117.014 120.300 -0.341 0.000 2.497 53 Y HA -0.169 3.578 4.550 -1.338 0.000 0.292 53 Y C 0.555 176.251 175.900 -0.340 0.000 1.137 53 Y CA 2.368 60.097 58.100 -0.619 0.000 1.285 53 Y CB -0.313 37.875 38.460 -0.453 0.000 0.991 53 Y HN -0.224 7.830 8.280 -0.376 0.000 0.556 54 Q N -4.701 115.048 119.800 -0.085 0.000 2.319 54 Q HA -0.009 4.332 4.340 0.001 0.000 0.209 54 Q C -0.456 175.515 176.000 -0.048 0.000 0.884 54 Q CA -0.445 55.337 55.803 -0.035 0.000 0.938 54 Q CB 0.874 29.600 28.738 -0.021 0.000 1.098 54 Q HN -0.490 7.676 8.270 -0.107 0.040 0.517 55 S N 0.152 115.786 115.700 -0.109 0.000 2.562 55 S HA -0.146 4.274 4.470 -0.083 0.000 0.281 55 S C 0.880 175.453 174.600 -0.044 0.000 1.333 55 S CA -0.811 57.325 58.200 -0.106 0.000 1.052 55 S CB 0.760 63.834 63.200 -0.210 0.000 0.884 55 S HN -0.608 7.414 8.310 -0.191 0.173 0.506 56 R N 5.762 126.237 120.500 -0.040 0.000 2.115 56 R HA -0.256 4.081 4.340 -0.006 0.000 0.230 56 R C 2.194 178.474 176.300 -0.033 0.000 1.111 56 R CA 2.223 58.308 56.100 -0.024 0.000 0.976 56 R CB -0.551 29.734 30.300 -0.026 0.000 0.870 56 R HN 0.681 8.921 8.270 -0.050 0.000 0.445 57 K N -1.801 118.564 120.400 -0.058 0.000 2.025 57 K HA -0.195 4.096 4.320 -0.050 0.000 0.207 57 K C 2.000 178.558 176.600 -0.071 0.000 1.049 57 K CA 2.674 58.921 56.287 -0.067 0.000 0.933 57 K CB -0.765 31.682 32.500 -0.088 0.000 0.714 57 K HN -0.479 7.704 8.250 -0.074 0.023 0.438 58 H N 0.520 119.458 119.070 -0.220 0.000 2.319 58 H HA -0.241 4.209 4.556 -0.176 0.000 0.299 58 H C 1.878 177.168 175.328 -0.063 0.000 1.092 58 H CA 3.768 59.690 56.048 -0.210 0.000 1.302 58 H CB 0.036 29.565 29.762 -0.389 0.000 1.373 58 H HN -0.591 7.635 8.280 -0.090 0.000 0.497 59 A N -2.160 120.638 122.820 -0.036 0.000 1.908 59 A HA -0.479 3.809 4.320 -0.054 0.000 0.218 59 A C 1.986 179.538 177.584 -0.052 0.000 1.181 59 A CA 3.674 55.691 52.037 -0.033 0.000 0.627 59 A CB -0.597 18.427 19.000 0.039 0.000 0.818 59 A HN -0.198 7.991 8.150 0.065 0.000 0.445 60 N N -1.680 116.996 118.700 -0.041 0.000 2.120 60 N HA -0.313 4.420 4.740 -0.011 0.000 0.188 60 N C 2.313 177.808 175.510 -0.025 0.000 1.024 60 N CA 3.404 56.440 53.050 -0.025 0.000 0.852 60 N CB -0.209 38.265 38.487 -0.021 0.000 1.003 60 N HN -0.408 7.949 8.380 -0.037 0.000 0.424 61 K N 0.330 120.698 120.400 -0.053 0.000 2.057 61 K HA -0.262 4.062 4.320 0.008 0.000 0.207 61 K C 2.172 178.771 176.600 -0.002 0.000 1.049 61 K CA 2.326 58.594 56.287 -0.031 0.000 0.931 61 K CB -0.457 32.013 32.500 -0.050 0.000 0.714 61 K HN -0.186 8.018 8.250 -0.077 0.000 0.440 62 V N 0.058 119.922 119.914 -0.083 0.000 2.343 62 V HA -0.506 3.680 4.120 0.110 0.000 0.247 62 V C 1.788 177.943 176.094 0.102 0.000 1.051 62 V CA 4.465 66.780 62.300 0.024 0.000 1.036 62 V CB -0.269 31.530 31.823 -0.041 0.000 0.654 62 V HN 0.278 8.341 8.190 -0.211 0.000 0.451 63 R N -0.596 119.933 120.500 0.048 0.000 2.091 63 R HA -0.397 3.976 4.340 0.054 0.000 0.238 63 R C 2.388 178.717 176.300 0.049 0.000 1.136 63 R CA 3.673 59.801 56.100 0.047 0.000 0.959 63 R CB -0.219 30.096 30.300 0.025 0.000 0.856 63 R HN -0.083 8.192 8.270 0.008 0.000 0.437 64 R N -2.036 118.496 120.500 0.053 0.000 2.066 64 R HA -0.297 4.058 4.340 0.025 0.000 0.232 64 R C 2.263 178.605 176.300 0.069 0.000 1.131 64 R CA 2.367 58.496 56.100 0.050 0.000 0.955 64 R CB -0.696 29.633 30.300 0.048 0.000 0.851 64 R HN -0.255 8.043 8.270 0.046 0.000 0.432 65 Y N 2.533 122.829 120.300 -0.007 0.000 2.128 65 Y HA -0.405 4.143 4.550 -0.003 0.000 0.284 65 Y C 2.140 178.038 175.900 -0.003 0.000 1.154 65 Y CA 3.652 61.750 58.100 -0.004 0.000 1.149 65 Y CB -0.035 38.425 38.460 -0.000 0.000 0.976 65 Y HN 0.115 8.530 8.280 0.225 0.000 0.505 66 M N -2.372 117.235 119.600 0.012 0.000 2.149 66 M HA -0.413 3.986 4.480 -0.134 0.000 0.261 66 M C 1.893 178.133 176.300 -0.100 0.000 1.064 66 M CA 2.133 57.398 55.300 -0.057 0.000 1.102 66 M CB -0.906 31.723 32.600 0.049 0.000 1.369 66 M HN 0.171 8.564 8.290 0.172 0.000 0.408 67 A N -1.452 121.331 122.820 -0.062 0.000 1.930 67 A HA -0.167 4.124 4.320 -0.048 0.000 0.217 67 A C 1.664 179.195 177.584 -0.089 0.000 1.175 67 A CA 2.309 54.312 52.037 -0.057 0.000 0.627 67 A CB -0.166 18.819 19.000 -0.026 0.000 0.815 67 A HN -0.489 7.645 8.150 -0.026 0.000 0.443 68 I N -2.949 117.546 120.570 -0.125 0.000 2.353 68 I HA -0.328 3.788 4.170 -0.090 0.000 0.248 68 I C 1.575 177.574 176.117 -0.197 0.000 1.119 68 I CA 2.782 63.998 61.300 -0.139 0.000 1.417 68 I CB 0.179 38.105 38.000 -0.124 0.000 1.078 68 I HN -0.333 7.803 8.210 -0.123 0.000 0.421 69 N N -1.249 117.259 118.700 -0.321 0.000 2.926 69 N HA -0.128 4.443 4.740 -0.282 0.000 0.284 69 N C -0.700 174.712 175.510 -0.164 0.000 1.303 69 N CA 0.746 53.607 53.050 -0.316 0.000 1.062 69 N CB -1.250 36.919 38.487 -0.530 0.000 1.389 69 N HN -0.185 7.955 8.380 -0.400 0.000 0.538 70 Q N -2.315 117.416 119.800 -0.115 0.000 2.113 70 Q HA 0.198 4.499 4.340 -0.066 0.000 0.225 70 Q C -0.038 175.930 176.000 -0.054 0.000 0.786 70 Q CA -0.182 55.577 55.803 -0.072 0.000 0.989 70 Q CB 1.997 30.700 28.738 -0.059 0.000 1.174 70 Q HN 0.036 8.130 8.270 -0.119 0.105 0.470 71 G N -0.031 108.735 108.800 -0.056 0.000 2.430 71 G HA2 0.006 3.946 3.960 -0.032 0.000 0.300 71 G HA3 0.006 3.947 3.960 -0.031 0.000 0.300 71 G C -2.780 172.099 174.900 -0.035 0.000 1.330 71 G CA 0.877 45.955 45.100 -0.038 0.000 0.813 71 G HN -0.649 7.597 8.290 -0.074 0.000 0.487 72 E N -0.475 119.713 120.200 -0.020 0.000 2.412 72 E HA 0.206 4.548 4.350 -0.014 0.000 0.279 72 E C -1.360 175.241 176.600 0.001 0.000 0.984 72 E CA -0.979 55.415 56.400 -0.011 0.000 0.788 72 E CB 2.601 32.296 29.700 -0.009 0.000 1.277 72 E HN -0.004 8.347 8.360 -0.016 0.000 0.455 73 D N 1.279 121.684 120.400 0.010 0.000 2.380 73 D HA 0.158 4.804 4.640 0.011 0.000 0.254 73 D C -0.243 176.074 176.300 0.028 0.000 1.288 73 D CA -0.162 53.848 54.000 0.017 0.000 1.008 73 D CB 0.875 41.686 40.800 0.019 0.000 1.099 73 D HN -0.089 8.288 8.370 0.010 0.000 0.537 74 S N -0.494 115.225 115.700 0.030 0.000 2.562 74 S HA -0.106 4.385 4.470 0.036 0.000 0.281 74 S C -1.807 172.831 174.600 0.064 0.000 1.333 74 S CA 0.905 59.129 58.200 0.039 0.000 1.052 74 S CB 0.434 63.652 63.200 0.029 0.000 0.884 74 S HN 0.124 8.449 8.310 0.024 0.000 0.506 75 V N 4.535 124.495 119.914 0.077 0.000 2.760 75 V HA 0.281 4.496 4.120 0.158 0.000 0.309 75 V C -1.746 174.410 176.094 0.103 0.000 1.077 75 V CA -3.094 59.280 62.300 0.123 0.000 0.910 75 V CB 3.164 35.068 31.823 0.136 0.000 1.008 75 V HN 0.183 8.410 8.190 0.061 0.000 0.424 76 P HA -0.082 4.370 4.420 0.054 0.000 0.228 76 P C 0.194 177.543 177.300 0.082 0.000 1.151 76 P CA 0.851 63.993 63.100 0.069 0.000 0.770 76 P CB 0.251 31.973 31.700 0.036 0.000 0.786 77 A N -2.804 120.084 122.820 0.113 0.000 2.190 77 A HA -0.167 4.224 4.320 0.119 0.000 0.226 77 A C -0.523 177.116 177.584 0.091 0.000 1.402 77 A CA -0.150 51.956 52.037 0.114 0.000 1.288 77 A CB -1.471 17.608 19.000 0.132 0.000 0.833 77 A HN 0.085 8.255 8.150 0.140 0.064 0.564 78 K N -1.662 118.786 120.400 0.080 0.000 2.074 78 K HA -0.295 4.059 4.320 0.057 0.000 0.209 78 K C 0.904 177.550 176.600 0.077 0.000 1.048 78 K CA 2.005 58.332 56.287 0.067 0.000 0.926 78 K CB 0.211 32.744 32.500 0.054 0.000 0.713 78 K HN -0.039 8.126 8.250 0.077 0.131 0.444 79 K N -3.673 116.789 120.400 0.102 0.000 2.533 79 K HA 0.160 4.553 4.320 0.123 0.000 0.272 79 K C -1.912 174.821 176.600 0.222 0.000 0.985 79 K CA -0.631 55.731 56.287 0.125 0.000 0.876 79 K CB 3.011 35.557 32.500 0.077 0.000 1.452 79 K HN -0.276 8.039 8.250 0.107 0.000 0.439 80 F N 0.630 120.593 119.950 0.022 0.000 2.668 80 F HA 0.261 4.803 4.527 0.025 0.000 0.309 80 F C -1.591 174.219 175.800 0.017 0.000 1.117 80 F CA 0.159 58.173 58.000 0.023 0.000 0.951 80 F CB 2.040 41.056 39.000 0.027 0.000 1.323 80 F HN -0.140 8.273 8.300 0.188 0.000 0.451 81 K N 2.295 122.040 120.400 -1.092 0.000 2.824 81 K HA 0.113 4.083 4.320 -0.582 0.000 0.178 81 K C -2.211 173.831 176.600 -0.930 0.000 1.749 81 K CA 0.402 56.215 56.287 -0.790 0.000 1.342 81 K CB 0.577 32.873 32.500 -0.340 0.000 1.902 81 K HN 0.518 7.773 8.250 -1.659 0.000 0.618 82 A N -0.691 121.532 122.820 -0.995 0.000 2.610 82 A HA 0.198 4.308 4.320 -0.349 0.000 0.291 82 A C -2.233 175.289 177.584 -0.103 0.000 1.086 82 A CA -0.310 51.462 52.037 -0.442 0.000 0.677 82 A CB 1.955 20.832 19.000 -0.205 0.000 1.278 82 A HN -0.743 6.806 8.150 -1.001 0.000 0.414 83 A N -1.000 121.888 122.820 0.114 0.000 2.539 83 A HA 0.487 4.921 4.320 0.190 0.000 0.296 83 A C -1.795 175.850 177.584 0.101 0.000 1.073 83 A CA -1.216 50.936 52.037 0.192 0.000 0.700 83 A CB 1.349 20.533 19.000 0.306 0.000 1.296 83 A HN 0.173 8.369 8.150 0.076 0.000 0.405 84 P HA -0.097 4.348 4.420 0.041 0.000 0.237 84 P C -1.618 175.713 177.300 0.051 0.000 1.178 84 P CA 0.727 63.859 63.100 0.053 0.000 0.766 84 P CB 0.588 32.315 31.700 0.045 0.000 0.876 85 A N -0.376 122.483 122.820 0.065 0.000 2.556 85 A HA 0.097 4.444 4.320 0.044 0.000 0.294 85 A C -0.973 176.649 177.584 0.063 0.000 1.091 85 A CA -0.564 51.505 52.037 0.054 0.000 0.704 85 A CB 2.202 21.230 19.000 0.047 0.000 1.300 85 A HN -0.727 7.408 8.150 0.086 0.067 0.406 86 E N -0.933 119.296 120.200 0.049 0.000 2.474 86 E HA 0.111 4.498 4.350 0.062 0.000 0.195 86 E C 0.004 176.626 176.600 0.036 0.000 1.039 86 E CA -0.563 55.865 56.400 0.047 0.000 0.881 86 E CB 0.236 29.958 29.700 0.037 0.000 0.970 86 E HN 0.126 8.509 8.360 0.039 0.000 0.486 87 I N 2.057 122.647 120.570 0.033 0.000 2.742 87 I HA -0.200 3.980 4.170 0.018 0.000 0.287 87 I C 0.642 176.766 176.117 0.012 0.000 1.186 87 I CA 1.047 62.360 61.300 0.022 0.000 1.417 87 I CB -1.283 36.732 38.000 0.025 0.000 1.377 87 I HN -0.135 8.032 8.210 0.038 0.065 0.556 88 S N 4.805 120.506 115.700 0.001 0.000 2.744 88 S HA 0.162 4.616 4.470 -0.028 0.000 0.265 88 S C -0.490 174.097 174.600 -0.021 0.000 1.065 88 S CA 0.338 58.529 58.200 -0.015 0.000 1.191 88 S CB 1.464 64.658 63.200 -0.009 0.000 1.150 88 S HN 0.443 8.756 8.310 0.005 0.000 0.646 89 D N 0.647 121.040 120.400 -0.012 0.000 2.594 89 D HA 0.129 4.756 4.640 -0.022 0.000 0.256 89 D C -0.216 176.079 176.300 -0.008 0.000 1.393 89 D CA 0.093 54.084 54.000 -0.014 0.000 0.797 89 D CB 1.683 42.478 40.800 -0.009 0.000 1.110 89 D HN -0.259 8.109 8.370 -0.005 0.000 0.495 90 G N 0.365 109.162 108.800 -0.003 0.000 2.543 90 G HA2 -0.020 3.943 3.960 0.005 0.000 0.290 90 G HA3 -0.020 3.947 3.960 0.011 0.000 0.290 90 G C -0.614 174.289 174.900 0.005 0.000 1.310 90 G CA -0.020 45.082 45.100 0.005 0.000 1.025 90 G HN -0.300 7.987 8.290 -0.004 0.000 0.502 91 E N -1.154 119.055 120.200 0.015 0.000 2.714 91 E HA 0.113 4.474 4.350 0.017 0.000 0.219 91 E C -0.805 175.821 176.600 0.043 0.000 0.979 91 E CA -0.446 55.968 56.400 0.023 0.000 1.092 91 E CB 0.848 30.560 29.700 0.019 0.000 1.049 91 E HN 0.095 8.465 8.360 0.017 0.000 0.487 92 D N 0.112 120.540 120.400 0.046 0.000 2.382 92 D HA 0.005 4.671 4.640 0.043 0.000 0.240 92 D C 1.081 177.440 176.300 0.099 0.000 1.146 92 D CA -0.266 53.767 54.000 0.055 0.000 0.897 92 D CB 1.436 42.261 40.800 0.042 0.000 1.197 92 D HN -0.209 8.183 8.370 0.037 0.000 0.432 93 R N 2.103 122.655 120.500 0.087 0.000 2.159 93 R HA -0.164 4.518 4.340 0.274 -0.178 0.237 93 R C 1.136 177.560 176.300 0.206 0.000 1.131 93 R CA 1.783 57.964 56.100 0.136 0.000 0.982 93 R CB -0.329 29.921 30.300 -0.084 0.000 0.868 93 R HN 0.397 8.691 8.270 0.040 0.000 0.453 94 S N -5.026 110.749 115.700 0.126 0.000 2.555 94 S HA -0.091 4.450 4.470 0.118 0.000 0.230 94 S C 0.458 175.174 174.600 0.193 0.000 0.978 94 S CA 2.398 60.675 58.200 0.128 0.000 0.934 94 S CB 0.670 63.913 63.200 0.070 0.000 0.766 94 S HN -0.032 8.668 8.310 0.080 -0.343 0.533 95 K N -1.913 118.619 120.400 0.222 0.000 2.511 95 K HA 0.531 4.976 4.320 0.208 0.000 0.209 95 K C -1.448 175.228 176.600 0.128 0.000 1.301 95 K CA 0.019 56.413 56.287 0.180 0.000 0.967 95 K CB 3.413 35.953 32.500 0.066 0.000 1.109 95 K HN 0.041 8.231 8.250 0.198 0.179 0.561 96 C N -3.511 115.892 119.300 0.170 0.000 3.288 96 C HA 0.667 4.968 4.460 -0.436 -0.103 0.318 96 C C -2.234 172.881 174.990 0.208 0.000 1.356 96 C CA -2.692 56.308 59.018 -0.030 0.000 1.359 96 C CB 2.283 29.972 27.740 -0.085 0.000 1.688 96 C HN 0.259 8.636 8.230 0.245 0.000 0.467 97 C N 2.720 122.052 119.300 0.054 0.000 2.478 97 C HA 0.725 5.401 4.460 0.360 0.000 0.334 97 C C -1.449 173.597 174.990 0.094 0.000 1.106 97 C CA -2.689 56.434 59.018 0.175 0.000 1.363 97 C CB 2.215 29.999 27.740 0.073 0.000 1.941 97 C HN 0.749 8.854 8.230 -0.209 0.000 0.436 98 P HA 0.007 4.451 4.420 0.041 0.000 0.229 98 P C 0.466 177.822 177.300 0.095 0.000 1.160 98 P CA 1.715 64.866 63.100 0.086 0.000 0.777 98 P CB 0.447 32.199 31.700 0.086 0.000 0.814 99 V N -1.839 118.167 119.914 0.152 0.000 2.343 99 V HA -0.386 3.784 4.120 0.084 0.000 0.247 99 V C 1.488 177.624 176.094 0.069 0.000 1.051 99 V CA 3.562 65.932 62.300 0.117 0.000 1.036 99 V CB -0.875 31.042 31.823 0.158 0.000 0.654 99 V HN -0.101 8.190 8.190 0.226 0.035 0.451 100 C N -4.372 114.987 119.300 0.098 0.000 2.735 100 C HA 0.124 4.772 4.460 0.051 -0.158 0.271 100 C C 0.211 175.210 174.990 0.015 0.000 1.281 100 C CA -1.013 58.047 59.018 0.069 0.000 1.719 100 C CB -0.383 27.446 27.740 0.148 0.000 2.024 100 C HN -0.428 7.891 8.230 0.148 0.000 0.566 101 N N -0.065 118.633 118.700 -0.003 0.000 2.708 101 N HA -0.407 4.362 4.740 -0.037 -0.051 0.255 101 N C -1.709 173.738 175.510 -0.105 0.000 1.046 101 N CA 1.374 54.401 53.050 -0.037 0.000 0.715 101 N CB -1.552 36.930 38.487 -0.009 0.000 0.895 101 N HN -0.182 8.111 8.380 0.024 0.100 0.545 102 M N -2.936 116.540 119.600 -0.207 0.000 2.667 102 M HA 0.416 4.723 4.480 -0.287 0.000 0.286 102 M C -1.738 174.161 176.300 -0.668 0.000 1.270 102 M CA -0.863 54.207 55.300 -0.383 0.000 0.826 102 M CB 5.025 37.384 32.600 -0.403 0.000 1.743 102 M HN -0.177 8.000 8.290 -0.189 0.000 0.460 103 T N -2.907 111.169 114.554 -0.798 0.000 2.916 103 T HA 0.768 4.701 4.350 -0.925 -0.138 0.292 103 T C -1.036 173.003 174.700 -1.102 0.000 1.055 103 T CA -1.673 59.908 62.100 -0.865 0.000 1.009 103 T CB 2.182 70.811 68.868 -0.398 0.000 1.118 103 T HN -0.020 7.854 8.240 -0.609 0.000 0.497 104 F N 0.066 119.939 119.950 -0.129 0.000 2.565 104 F HA 0.418 4.862 4.527 -0.138 0.000 0.313 104 F C 1.311 177.009 175.800 -0.170 0.000 1.091 104 F CA -1.555 56.366 58.000 -0.132 0.000 0.915 104 F CB 3.038 41.983 39.000 -0.092 0.000 1.208 104 F HN 0.491 8.454 8.300 -0.399 0.097 0.453 105 S N 0.508 116.153 115.700 -0.092 0.000 2.383 105 S HA -0.250 3.932 4.470 -0.480 0.000 0.227 105 S C 0.499 174.960 174.600 -0.232 0.000 1.026 105 S CA 2.200 60.138 58.200 -0.436 0.000 0.981 105 S CB 0.410 63.040 63.200 -0.951 0.000 0.818 105 S HN 0.415 8.712 8.310 -0.022 0.000 0.472 106 S N -0.697 115.017 115.700 0.023 0.000 2.549 106 S HA 0.422 4.972 4.470 0.134 0.000 0.280 106 S C -1.697 172.971 174.600 0.113 0.000 1.109 106 S CA -4.027 54.256 58.200 0.138 0.000 0.905 106 S CB 1.013 64.373 63.200 0.267 0.000 1.081 106 S HN -0.569 7.776 8.310 0.058 0.000 0.477 107 P HA -0.175 4.487 4.420 0.078 -0.196 0.217 107 P C 0.546 177.867 177.300 0.036 0.000 1.151 107 P CA 2.421 65.561 63.100 0.067 0.000 0.849 107 P CB 0.226 31.959 31.700 0.055 0.000 0.787 108 V N -4.101 115.840 119.914 0.044 0.000 2.407 108 V HA -0.292 3.835 4.120 0.010 0.000 0.248 108 V C 2.139 178.231 176.094 -0.004 0.000 1.055 108 V CA 3.386 65.700 62.300 0.024 0.000 1.049 108 V CB -0.796 31.051 31.823 0.040 0.000 0.662 108 V HN -0.738 7.477 8.190 0.069 0.017 0.455 109 V N 0.714 120.631 119.914 0.005 0.000 2.358 109 V HA -0.454 3.649 4.120 -0.028 0.000 0.246 109 V C 1.776 177.699 176.094 -0.284 0.000 1.047 109 V CA 3.558 65.830 62.300 -0.047 0.000 1.035 109 V CB -1.425 30.432 31.823 0.056 0.000 0.658 109 V HN -0.358 7.750 8.190 0.051 0.113 0.452 110 A N 0.529 123.146 122.820 -0.340 0.000 1.902 110 A HA -0.372 2.914 4.320 -1.723 0.000 0.217 110 A C 1.792 179.256 177.584 -0.200 0.000 1.181 110 A CA 3.391 55.060 52.037 -0.613 0.000 0.623 110 A CB -0.812 18.121 19.000 -0.112 0.000 0.818 110 A HN -0.373 7.636 8.150 -0.109 0.076 0.443 111 E N -1.433 118.727 120.200 -0.066 0.000 2.085 111 E HA -0.438 3.930 4.350 0.029 0.000 0.194 111 E C 2.699 179.279 176.600 -0.033 0.000 0.994 111 E CA 2.934 59.326 56.400 -0.013 0.000 0.801 111 E CB -0.134 29.555 29.700 -0.017 0.000 0.743 111 E HN 0.253 8.577 8.360 -0.060 0.000 0.453 112 S N -1.108 114.552 115.700 -0.067 0.000 2.368 112 S HA -0.251 4.192 4.470 -0.044 0.000 0.225 112 S C 2.185 176.726 174.600 -0.098 0.000 1.030 112 S CA 3.455 61.617 58.200 -0.063 0.000 0.999 112 S CB -0.058 63.115 63.200 -0.045 0.000 0.844 112 S HN -0.206 8.057 8.310 -0.077 0.000 0.459 113 H N 4.313 123.214 119.070 -0.283 0.000 2.293 113 H HA -0.246 4.193 4.556 -0.194 0.000 0.300 113 H C 2.463 177.622 175.328 -0.281 0.000 1.082 113 H CA 3.525 59.370 56.048 -0.337 0.000 1.308 113 H CB 0.135 29.456 29.762 -0.736 0.000 1.375 113 H HN -0.204 7.873 8.280 -0.206 0.079 0.495 114 Y N -2.514 117.582 120.300 -0.340 0.000 2.569 114 Y HA -0.179 3.910 4.550 -0.769 0.000 0.293 114 Y C 1.053 176.777 175.900 -0.294 0.000 1.144 114 Y CA 3.050 60.892 58.100 -0.429 0.000 1.321 114 Y CB 0.026 38.311 38.460 -0.292 0.000 0.982 114 Y HN -0.013 8.236 8.280 -0.052 0.000 0.558 115 I N -6.888 113.639 120.570 -0.073 0.000 4.082 115 I HA 0.277 4.440 4.170 -0.013 0.000 0.337 115 I C 0.061 176.146 176.117 -0.053 0.000 1.352 115 I CA -0.915 60.362 61.300 -0.039 0.000 1.097 115 I CB 0.524 38.511 38.000 -0.021 0.000 1.048 115 I HN -0.814 7.283 8.210 -0.096 0.055 0.393 116 G N 1.166 109.904 108.800 -0.103 0.000 2.552 116 G HA2 0.210 4.141 3.960 -0.047 0.000 0.324 116 G HA3 0.210 4.116 3.960 -0.090 0.000 0.324 116 G C -0.456 174.397 174.900 -0.078 0.000 1.217 116 G CA -1.276 43.775 45.100 -0.082 0.000 0.989 116 G HN -0.637 7.426 8.290 -0.180 0.118 0.490 117 K N -0.224 120.149 120.400 -0.045 0.000 2.211 117 K HA -0.224 4.081 4.320 -0.025 0.000 0.204 117 K C 2.083 178.661 176.600 -0.037 0.000 1.047 117 K CA 2.795 59.064 56.287 -0.030 0.000 0.935 117 K CB -0.387 32.104 32.500 -0.014 0.000 0.728 117 K HN 0.508 8.738 8.250 -0.034 0.000 0.452 118 T N 0.462 114.989 114.554 -0.046 0.000 2.699 118 T HA -0.336 4.033 4.350 0.032 0.000 0.268 118 T C 1.924 176.605 174.700 -0.031 0.000 1.036 118 T CA 4.481 66.579 62.100 -0.004 0.000 1.147 118 T CB -0.562 68.354 68.868 0.079 0.000 0.862 118 T HN 0.051 8.236 8.240 -0.051 0.024 0.446 119 H N 2.293 121.147 119.070 -0.361 0.000 2.333 119 H HA -0.074 4.378 4.556 -0.174 0.000 0.302 119 H C 2.451 177.715 175.328 -0.107 0.000 1.075 119 H CA 3.341 59.201 56.048 -0.313 0.000 1.348 119 H CB 0.122 29.567 29.762 -0.528 0.000 1.393 119 H HN -0.848 7.263 8.280 -0.282 0.000 0.509 120 I N -0.503 120.022 120.570 -0.076 0.000 2.208 120 I HA -0.643 3.466 4.170 -0.102 0.000 0.245 120 I C 1.675 177.745 176.117 -0.079 0.000 1.097 120 I CA 3.973 65.228 61.300 -0.075 0.000 1.363 120 I CB -0.315 37.673 38.000 -0.020 0.000 1.051 120 I HN -0.718 7.478 8.210 -0.023 0.000 0.413 121 K N -1.550 118.818 120.400 -0.055 0.000 2.103 121 K HA -0.391 3.911 4.320 -0.029 0.000 0.207 121 K C 2.567 179.139 176.600 -0.047 0.000 1.048 121 K CA 3.690 59.956 56.287 -0.036 0.000 0.930 121 K CB -0.475 32.017 32.500 -0.013 0.000 0.716 121 K HN 0.340 8.563 8.250 -0.045 0.000 0.444 122 N N -0.793 117.863 118.700 -0.074 0.000 2.354 122 N HA -0.177 4.538 4.740 -0.040 0.000 0.179 122 N C 1.573 177.009 175.510 -0.123 0.000 1.021 122 N CA 2.520 55.522 53.050 -0.081 0.000 0.887 122 N CB 0.057 38.509 38.487 -0.059 0.000 0.974 122 N HN -0.758 7.453 8.380 -0.089 0.115 0.437 123 L N 0.611 121.720 121.223 -0.190 0.000 2.012 123 L HA -0.454 3.796 4.340 -0.150 0.000 0.210 123 L C 2.086 178.915 176.870 -0.069 0.000 1.073 123 L CA 3.893 58.645 54.840 -0.146 0.000 0.748 123 L CB -0.514 41.464 42.059 -0.136 0.000 0.891 123 L HN 0.104 8.095 8.230 -0.234 0.099 0.431 124 R N -2.807 117.661 120.500 -0.054 0.000 2.096 124 R HA -0.199 4.295 4.340 -0.022 -0.167 0.235 124 R C 2.712 179.000 176.300 -0.021 0.000 1.127 124 R CA 2.225 58.308 56.100 -0.029 0.000 0.968 124 R CB -0.918 29.368 30.300 -0.023 0.000 0.861 124 R HN -0.502 7.729 8.270 -0.065 0.000 0.440 125 L N -0.037 121.171 121.223 -0.024 0.000 2.017 125 L HA -0.253 4.083 4.340 -0.005 0.000 0.208 125 L C 1.710 178.576 176.870 -0.007 0.000 1.073 125 L CA 3.088 57.922 54.840 -0.011 0.000 0.745 125 L CB -0.518 41.536 42.059 -0.009 0.000 0.894 125 L HN -0.645 7.475 8.230 -0.036 0.089 0.432 126 R N -2.063 118.429 120.500 -0.014 0.000 2.092 126 R HA -0.208 4.134 4.340 0.004 0.000 0.231 126 R C 1.664 177.962 176.300 -0.002 0.000 1.119 126 R CA 1.538 57.635 56.100 -0.004 0.000 0.970 126 R CB -0.300 29.996 30.300 -0.006 0.000 0.864 126 R HN -0.167 8.086 8.270 -0.028 0.000 0.440 127 E N -1.441 118.754 120.200 -0.008 0.000 2.106 127 E HA -0.195 4.155 4.350 0.000 0.000 0.192 127 E C 0.060 176.660 176.600 -0.001 0.000 0.984 127 E CA 1.748 58.146 56.400 -0.004 0.000 0.806 127 E CB 0.881 30.576 29.700 -0.008 0.000 0.750 127 E HN -0.456 7.894 8.360 -0.017 0.000 0.458 128 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 128 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 128 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 128 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 128 Q HN 0.000 8.267 8.270 -0.004 0.000 0.481