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 1rw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHKLK TEQGGAHFSV SSLAEGSVTS VGSVNPAENF RVLVKQKKAS DATA SEQUENCE FEEASNQLIN HIEQFLDTNE TPYFMKSIDC IRAFREEAIK FSEEQRFNNF DATA SEQUENCE LKALQEKVEI KQLNHFWEIV VQDGITLITK EEASGSSVTA EEAKKFLAPK DATA SEQUENCE DK 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 M HA 0.000 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 H N -0.327 118.788 119.070 0.074 0.000 2.499 2 H HA 0.449 5.064 4.556 0.099 0.000 0.340 2 H C -1.467 173.961 175.328 0.166 0.000 1.148 2 H CA -0.383 55.721 56.048 0.094 0.000 1.215 2 H CB 0.815 30.605 29.762 0.047 0.000 1.529 2 H HN -0.115 8.058 8.280 -0.179 0.000 0.510 3 H N 1.125 120.272 119.070 0.128 0.000 2.996 3 H HA 0.071 4.670 4.556 0.071 0.000 0.368 3 H C -1.585 173.892 175.328 0.248 0.000 1.185 3 H CA 0.024 56.142 56.048 0.116 0.000 1.160 3 H CB 1.490 31.282 29.762 0.050 0.000 1.820 3 H HN 0.323 8.791 8.280 0.313 0.000 0.547 4 H N 4.879 123.689 119.070 -0.434 0.000 2.895 4 H HA 0.392 4.966 4.556 0.030 0.000 0.373 4 H C -0.821 174.302 175.328 -0.341 0.000 1.174 4 H CA -0.026 55.864 56.048 -0.263 0.000 1.144 4 H CB 2.575 32.137 29.762 -0.334 0.000 1.793 4 H HN 0.305 8.135 8.280 -0.751 0.000 0.551 5 H N -0.598 118.236 119.070 -0.392 0.000 1.461 5 H HA -0.419 3.991 4.556 -0.243 0.000 0.092 5 H C -1.167 173.978 175.328 -0.304 0.000 1.699 5 H CA 2.041 57.832 56.048 -0.427 0.000 1.897 5 H CB 0.220 29.542 29.762 -0.734 0.000 2.252 5 H HN 0.496 8.367 8.280 -0.680 0.000 0.960 6 H N -5.490 113.621 119.070 0.068 0.000 3.047 6 H HA -0.194 4.380 4.556 0.029 0.000 0.263 6 H C -0.814 174.481 175.328 -0.055 0.000 1.168 6 H CA 0.998 57.060 56.048 0.023 0.000 1.152 6 H CB -1.265 28.570 29.762 0.121 0.000 1.278 6 H HN 0.178 8.284 8.280 -0.290 0.000 0.339 7 H N -1.715 117.450 119.070 0.158 0.000 2.525 7 H HA -0.030 4.600 4.556 0.124 0.000 0.275 7 H C 0.095 175.465 175.328 0.072 0.000 0.984 7 H CA 1.028 57.142 56.048 0.111 0.000 1.264 7 H CB 0.605 30.418 29.762 0.084 0.000 1.432 7 H HN -0.137 8.186 8.280 0.167 0.056 0.549 8 K N -1.890 118.606 120.400 0.160 0.000 6.236 8 K HA -0.220 4.143 4.320 0.072 0.000 0.607 8 K C -0.483 176.169 176.600 0.087 0.000 1.570 8 K CA 0.086 56.431 56.287 0.096 0.000 1.551 8 K CB -0.314 32.232 32.500 0.076 0.000 1.812 8 K HN -0.056 8.257 8.250 0.152 0.028 0.338 9 L N 1.731 122.993 121.223 0.065 0.000 2.758 9 L HA 0.208 4.576 4.340 0.048 0.000 0.234 9 L C -0.656 176.232 176.870 0.030 0.000 1.049 9 L CA 0.688 55.556 54.840 0.047 0.000 0.908 9 L CB 0.698 42.782 42.059 0.041 0.000 1.362 9 L HN -0.115 8.150 8.230 0.058 0.000 0.499 10 K N 1.969 122.383 120.400 0.024 0.000 2.297 10 K HA 0.069 4.397 4.320 0.013 0.000 0.286 10 K C -0.054 176.554 176.600 0.015 0.000 1.053 10 K CA -0.169 56.127 56.287 0.014 0.000 0.940 10 K CB 0.332 32.836 32.500 0.006 0.000 1.019 10 K HN -0.348 7.918 8.250 0.027 0.000 0.475 11 T N 5.825 120.387 114.554 0.013 0.000 2.889 11 T HA 0.033 4.394 4.350 0.018 0.000 0.291 11 T C -0.371 174.334 174.700 0.009 0.000 0.995 11 T CA -0.069 62.039 62.100 0.014 0.000 1.092 11 T CB 0.985 69.863 68.868 0.016 0.000 0.954 11 T HN 0.152 8.399 8.240 0.011 0.000 0.506 12 E N 5.330 125.537 120.200 0.012 0.000 2.001 12 E HA 0.064 4.411 4.350 -0.004 0.000 0.279 12 E C 0.225 176.829 176.600 0.007 0.000 1.045 12 E CA -0.389 56.014 56.400 0.006 0.000 0.833 12 E CB -0.559 29.148 29.700 0.012 0.000 1.077 12 E HN 0.319 8.690 8.360 0.017 0.000 0.397 13 Q N 2.428 122.220 119.800 -0.012 0.000 2.026 13 Q HA -0.443 3.877 4.340 -0.034 0.000 0.307 13 Q C 0.355 176.367 176.000 0.019 0.000 2.333 13 Q CA 1.685 57.477 55.803 -0.018 0.000 0.744 13 Q CB -0.838 27.868 28.738 -0.054 0.000 1.401 13 Q HN 0.640 8.898 8.270 -0.019 0.000 0.684 14 G N 1.432 110.262 108.800 0.049 0.000 2.894 14 G HA2 -0.242 3.751 3.960 0.054 0.000 0.263 14 G HA3 -0.242 3.741 3.960 0.037 0.000 0.263 14 G C -1.024 173.917 174.900 0.069 0.000 1.013 14 G CA -0.100 45.031 45.100 0.053 0.000 1.226 14 G HN 0.062 8.391 8.290 0.065 0.000 0.563 15 G N 0.258 109.116 108.800 0.097 0.000 2.340 15 G HA2 -0.236 3.760 3.960 0.060 0.000 0.527 15 G HA3 -0.236 3.776 3.960 0.087 0.000 0.527 15 G C -1.843 173.144 174.900 0.146 0.000 1.381 15 G CA -0.449 44.708 45.100 0.095 0.000 1.001 15 G HN -0.374 7.980 8.290 0.106 0.000 0.626 16 A N 0.318 123.180 122.820 0.071 0.000 2.407 16 A HA 0.486 4.736 4.320 -0.116 0.000 0.248 16 A C -0.876 176.765 177.584 0.095 0.000 1.082 16 A CA 0.339 52.373 52.037 -0.006 0.000 0.785 16 A CB 0.260 19.238 19.000 -0.037 0.000 1.020 16 A HN 0.305 8.485 8.150 0.048 0.000 0.489 17 H N -0.984 118.139 119.070 0.088 0.000 3.086 17 H HA 0.748 5.367 4.556 0.106 0.000 0.353 17 H C -2.067 173.421 175.328 0.266 0.000 1.134 17 H CA -0.491 55.632 56.048 0.125 0.000 1.248 17 H CB 1.645 31.457 29.762 0.084 0.000 1.878 17 H HN 0.452 8.471 8.280 -0.436 0.000 0.527 18 F N 0.798 120.801 119.950 0.088 0.000 3.485 18 F HA 0.152 4.720 4.527 0.069 0.000 0.328 18 F C -1.471 174.354 175.800 0.043 0.000 1.111 18 F CA -0.629 57.397 58.000 0.044 0.000 0.847 18 F CB 1.737 40.730 39.000 -0.012 0.000 1.558 18 F HN 0.011 8.482 8.300 0.286 0.000 0.491 19 S N 2.781 118.344 115.700 -0.229 0.000 2.580 19 S HA 0.159 4.549 4.470 -0.134 0.000 0.274 19 S C -1.484 173.143 174.600 0.045 0.000 1.329 19 S CA -0.375 57.743 58.200 -0.137 0.000 1.036 19 S CB 0.518 63.574 63.200 -0.240 0.000 0.919 19 S HN -0.114 7.723 8.310 -0.788 0.000 0.515 20 V N 2.798 122.723 119.914 0.018 0.000 2.539 20 V HA 0.089 4.245 4.120 0.061 0.000 0.292 20 V C 0.756 176.867 176.094 0.028 0.000 1.045 20 V CA 0.179 62.501 62.300 0.036 0.000 0.945 20 V CB 0.659 32.496 31.823 0.023 0.000 0.993 20 V HN 0.168 8.350 8.190 -0.014 0.000 0.464 21 S N 5.756 121.477 115.700 0.034 0.000 4.159 21 S HA -0.412 4.073 4.470 0.025 0.000 0.536 21 S C 0.222 174.839 174.600 0.030 0.000 1.861 21 S CA 2.407 60.622 58.200 0.025 0.000 4.246 21 S CB -0.745 62.463 63.200 0.013 0.000 0.268 21 S HN 0.652 8.986 8.310 0.040 0.000 0.454 22 S N -0.052 115.660 115.700 0.020 0.000 3.270 22 S HA -0.286 4.189 4.470 0.008 0.000 0.293 22 S C -0.021 174.591 174.600 0.019 0.000 1.278 22 S CA 1.071 59.283 58.200 0.020 0.000 1.038 22 S CB -0.443 62.781 63.200 0.040 0.000 1.218 22 S HN -0.103 8.200 8.310 0.011 0.014 0.659 23 L N -0.573 120.659 121.223 0.015 0.000 2.194 23 L HA 0.057 4.406 4.340 0.014 0.000 0.197 23 L C -0.153 176.721 176.870 0.005 0.000 1.106 23 L CA 1.275 56.122 54.840 0.011 0.000 0.785 23 L CB 0.310 42.374 42.059 0.009 0.000 0.960 23 L HN -0.463 7.702 8.230 0.013 0.073 0.465 24 A N -1.776 121.045 122.820 0.002 0.000 2.768 24 A HA 0.237 4.556 4.320 -0.001 0.000 0.298 24 A C -0.892 176.690 177.584 -0.004 0.000 1.159 24 A CA -0.290 51.746 52.037 -0.002 0.000 0.783 24 A CB 0.238 19.236 19.000 -0.004 0.000 1.333 24 A HN -0.531 7.621 8.150 0.002 0.000 0.412 25 E N 4.568 124.766 120.200 -0.004 0.000 2.067 25 E HA 0.028 4.375 4.350 -0.006 0.000 0.194 25 E C 1.172 177.768 176.600 -0.006 0.000 0.950 25 E CA 0.462 56.859 56.400 -0.005 0.000 0.872 25 E CB 0.165 29.862 29.700 -0.006 0.000 0.877 25 E HN 0.345 8.703 8.360 -0.003 0.000 0.470 26 G N 0.343 109.140 108.800 -0.006 0.000 2.781 26 G HA2 -0.029 3.927 3.960 -0.006 0.000 0.157 26 G HA3 -0.029 3.927 3.960 -0.006 0.000 0.157 26 G C 0.525 175.422 174.900 -0.005 0.000 1.823 26 G CA -0.027 45.069 45.100 -0.006 0.000 0.932 26 G HN -0.278 8.008 8.290 -0.006 0.000 0.398 27 S N 0.204 115.901 115.700 -0.004 0.000 2.331 27 S HA -0.184 4.284 4.470 -0.004 0.000 0.208 27 S C 0.605 175.203 174.600 -0.003 0.000 1.032 27 S CA 1.508 59.706 58.200 -0.004 0.000 0.991 27 S CB 0.088 63.286 63.200 -0.003 0.000 0.980 27 S HN -0.136 8.172 8.310 -0.004 0.000 0.433 28 V N -1.515 118.398 119.914 -0.002 0.000 0.676 28 V HA -0.374 3.746 4.120 -0.000 0.000 0.092 28 V C -0.386 175.707 176.094 -0.001 0.000 1.006 28 V CA 2.451 64.750 62.300 -0.001 0.000 3.145 28 V CB -0.865 30.957 31.823 -0.001 0.000 0.316 28 V HN 0.068 8.257 8.190 -0.002 0.000 0.284 29 T N -0.685 113.867 114.554 -0.003 0.000 2.665 29 T HA 0.271 4.619 4.350 -0.003 0.000 0.303 29 T C -1.981 172.714 174.700 -0.009 0.000 1.334 29 T CA -0.747 61.350 62.100 -0.005 0.000 1.011 29 T CB 2.230 71.095 68.868 -0.004 0.000 1.573 29 T HN -0.300 7.938 8.240 -0.004 0.000 0.492 30 S N 1.089 116.783 115.700 -0.011 0.000 2.687 30 S HA 0.220 4.679 4.470 -0.017 0.000 0.283 30 S C -0.170 174.415 174.600 -0.025 0.000 1.170 30 S CA -0.516 57.674 58.200 -0.018 0.000 1.008 30 S CB 1.029 64.220 63.200 -0.016 0.000 1.026 30 S HN -0.029 8.275 8.310 -0.010 0.000 0.541 31 V N -0.143 119.750 119.914 -0.035 0.000 3.532 31 V HA -0.281 3.808 4.120 -0.053 0.000 0.505 31 V C 1.073 177.148 176.094 -0.031 0.000 0.682 31 V CA -0.037 62.237 62.300 -0.044 0.000 2.056 31 V CB 0.017 31.808 31.823 -0.053 0.000 2.484 31 V HN 0.011 8.180 8.190 -0.035 0.000 0.509 32 G N 5.779 114.560 108.800 -0.032 0.000 2.616 32 G HA2 -0.156 3.793 3.960 -0.018 0.000 0.215 32 G HA3 -0.156 3.790 3.960 -0.023 0.000 0.215 32 G C -0.819 174.070 174.900 -0.018 0.000 1.284 32 G CA 0.609 45.695 45.100 -0.022 0.000 0.823 32 G HN 0.417 8.743 8.290 -0.039 -0.060 0.569 33 S N -1.121 114.567 115.700 -0.020 0.000 2.746 33 S HA 0.085 4.548 4.470 -0.013 0.000 0.273 33 S C -0.119 174.470 174.600 -0.020 0.000 1.172 33 S CA -0.643 57.548 58.200 -0.015 0.000 1.116 33 S CB -0.086 63.108 63.200 -0.010 0.000 1.057 33 S HN -0.504 8.131 8.310 -0.025 -0.340 0.483 34 V N 6.320 126.222 119.914 -0.020 0.000 3.845 34 V HA -0.474 3.634 4.120 -0.021 0.000 0.547 34 V C -1.263 174.809 176.094 -0.037 0.000 0.686 34 V CA 0.904 63.190 62.300 -0.022 0.000 2.113 34 V CB 0.668 32.483 31.823 -0.013 0.000 2.501 34 V HN 0.195 8.375 8.190 -0.017 0.000 0.522 35 N N -0.811 117.864 118.700 -0.042 0.000 2.568 35 N HA -0.153 4.550 4.740 -0.061 0.000 0.285 35 N C -1.229 174.225 175.510 -0.094 0.000 1.602 35 N CA 0.528 53.542 53.050 -0.060 0.000 1.043 35 N CB 0.285 38.745 38.487 -0.046 0.000 0.920 35 N HN 0.104 8.465 8.380 -0.033 0.000 0.467 36 P HA 0.047 4.333 4.420 -0.224 0.000 0.236 36 P C -0.787 176.316 177.300 -0.328 0.000 1.177 36 P CA 1.217 64.154 63.100 -0.272 0.000 0.773 36 P CB 0.612 32.118 31.700 -0.324 0.000 0.878 37 A N -2.176 120.534 122.820 -0.184 0.000 2.123 37 A HA -0.056 4.205 4.320 -0.098 0.000 0.214 37 A C 0.817 178.445 177.584 0.073 0.000 1.152 37 A CA 1.597 53.600 52.037 -0.057 0.000 0.728 37 A CB -0.075 18.881 19.000 -0.073 0.000 0.814 37 A HN -0.481 7.664 8.150 -0.146 -0.083 0.464 38 E N -1.412 118.772 120.200 -0.027 0.000 2.160 38 E HA -0.448 3.875 4.350 -0.044 0.000 0.195 38 E C 1.765 178.316 176.600 -0.082 0.000 0.991 38 E CA 3.171 59.542 56.400 -0.049 0.000 0.810 38 E CB -0.823 28.846 29.700 -0.052 0.000 0.742 38 E HN -0.319 7.855 8.360 -0.063 0.148 0.466 39 N N -0.243 118.414 118.700 -0.073 0.000 2.039 39 N HA -0.351 4.341 4.740 -0.080 0.000 0.193 39 N C 1.648 177.109 175.510 -0.082 0.000 1.044 39 N CA 3.599 56.603 53.050 -0.075 0.000 0.847 39 N CB -0.462 37.978 38.487 -0.078 0.000 1.030 39 N HN -0.667 7.642 8.380 -0.084 0.021 0.422 40 F N 1.018 120.875 119.950 -0.156 0.000 2.120 40 F HA -0.489 3.938 4.527 -0.167 0.000 0.300 40 F C 1.184 176.880 175.800 -0.173 0.000 1.095 40 F CA 3.265 61.159 58.000 -0.177 0.000 1.249 40 F CB -0.346 38.535 39.000 -0.198 0.000 0.995 40 F HN -0.416 7.949 8.300 0.108 0.000 0.480 41 R N -0.909 118.995 120.500 -0.994 0.000 2.105 41 R HA -0.466 2.968 4.340 -1.510 0.000 0.239 41 R C 2.557 178.586 176.300 -0.452 0.000 1.135 41 R CA 3.607 59.150 56.100 -0.929 0.000 0.967 41 R CB -0.305 29.751 30.300 -0.408 0.000 0.861 41 R HN -0.140 7.813 8.270 -0.408 0.072 0.442 42 V N 0.552 120.300 119.914 -0.277 0.000 2.295 42 V HA -0.516 3.537 4.120 -0.112 0.000 0.246 42 V C 1.863 177.873 176.094 -0.140 0.000 1.049 42 V CA 4.224 66.434 62.300 -0.151 0.000 1.024 42 V CB -0.079 31.686 31.823 -0.098 0.000 0.648 42 V HN 0.031 7.842 8.190 -0.255 0.226 0.447 43 L N -2.578 118.543 121.223 -0.170 0.000 2.083 43 L HA -0.316 3.983 4.340 -0.069 0.000 0.209 43 L C 2.593 179.385 176.870 -0.129 0.000 1.083 43 L CA 3.548 58.317 54.840 -0.119 0.000 0.752 43 L CB -0.553 41.450 42.059 -0.094 0.000 0.899 43 L HN -0.389 7.724 8.230 -0.195 0.000 0.433 44 V N -6.691 113.053 119.914 -0.284 0.000 2.667 44 V HA -0.237 3.788 4.120 -0.158 0.000 0.252 44 V C 0.768 176.908 176.094 0.076 0.000 1.065 44 V CA 2.491 64.621 62.300 -0.284 0.000 1.083 44 V CB 0.337 31.668 31.823 -0.820 0.000 0.692 44 V HN -0.168 7.750 8.190 -0.453 0.000 0.468 45 K N -3.839 116.593 120.400 0.054 0.000 2.379 45 K HA -0.019 4.490 4.320 0.316 0.000 0.194 45 K C 0.368 177.016 176.600 0.080 0.000 1.031 45 K CA 0.774 57.154 56.287 0.157 0.000 1.037 45 K CB 0.466 33.017 32.500 0.084 0.000 0.824 45 K HN -0.243 7.830 8.250 -0.100 0.118 0.516 46 Q N -0.887 118.933 119.800 0.033 0.000 2.576 46 Q HA 0.157 4.515 4.340 0.029 0.000 0.249 46 Q C -1.339 174.680 176.000 0.031 0.000 1.041 46 Q CA -0.975 54.841 55.803 0.022 0.000 0.928 46 Q CB 1.544 30.280 28.738 -0.005 0.000 1.302 46 Q HN -0.347 7.752 8.270 -0.000 0.171 0.504 47 K N -2.727 117.687 120.400 0.023 0.000 2.444 47 K HA -0.132 4.211 4.320 0.039 0.000 0.193 47 K C 1.388 177.998 176.600 0.016 0.000 1.024 47 K CA 1.102 57.404 56.287 0.026 0.000 1.077 47 K CB -0.261 32.252 32.500 0.022 0.000 0.833 47 K HN 0.385 8.645 8.250 0.016 0.000 0.517 48 K N -1.070 119.332 120.400 0.004 0.000 1.980 48 K HA -0.263 4.056 4.320 -0.002 0.000 0.223 48 K C 0.008 176.608 176.600 -0.000 0.000 1.052 48 K CA 2.184 58.468 56.287 -0.004 0.000 0.974 48 K CB -0.161 32.328 32.500 -0.019 0.000 0.734 48 K HN 0.122 8.296 8.250 0.001 0.076 0.447 49 A N -3.258 119.558 122.820 -0.006 0.000 2.532 49 A HA 0.324 4.650 4.320 0.011 0.000 0.290 49 A C -2.025 175.566 177.584 0.011 0.000 1.143 49 A CA -1.412 50.626 52.037 0.001 0.000 0.728 49 A CB 2.689 21.683 19.000 -0.009 0.000 1.317 49 A HN -0.612 7.527 8.150 -0.019 0.000 0.414 50 S N -1.723 113.996 115.700 0.032 0.000 2.624 50 S HA 0.050 4.577 4.470 0.094 0.000 0.263 50 S C 0.719 175.356 174.600 0.061 0.000 1.287 50 S CA -1.008 57.235 58.200 0.072 0.000 0.990 50 S CB 1.172 64.424 63.200 0.088 0.000 0.950 50 S HN -0.111 8.216 8.310 0.029 0.000 0.561 51 F N 1.715 121.637 119.950 -0.047 0.000 2.373 51 F HA -0.390 4.033 4.527 -0.174 0.000 0.300 51 F C 1.093 176.900 175.800 0.013 0.000 1.080 51 F CA 3.621 61.565 58.000 -0.095 0.000 1.417 51 F CB 0.220 39.134 39.000 -0.144 0.000 1.070 51 F HN 0.768 9.224 8.300 0.260 0.000 0.546 52 E N -1.191 119.068 120.200 0.097 0.000 2.042 52 E HA -0.276 4.076 4.350 0.003 0.000 0.189 52 E C 1.858 178.433 176.600 -0.041 0.000 0.974 52 E CA 2.634 59.051 56.400 0.028 0.000 0.806 52 E CB -0.912 28.834 29.700 0.077 0.000 0.769 52 E HN 0.237 8.627 8.360 0.144 0.056 0.451 53 E N 1.922 122.115 120.200 -0.012 0.000 2.110 53 E HA -0.282 4.187 4.350 -0.017 -0.129 0.193 53 E C 1.967 178.552 176.600 -0.026 0.000 0.988 53 E CA 2.613 59.004 56.400 -0.016 0.000 0.804 53 E CB -0.026 29.675 29.700 0.001 0.000 0.745 53 E HN -0.754 7.615 8.360 0.015 0.000 0.458 54 A N -1.147 121.656 122.820 -0.028 0.000 1.855 54 A HA -0.238 4.099 4.320 0.030 0.000 0.215 54 A C 2.131 179.764 177.584 0.082 0.000 1.191 54 A CA 3.377 55.438 52.037 0.039 0.000 0.613 54 A CB -0.755 18.240 19.000 -0.008 0.000 0.829 54 A HN 0.316 8.427 8.150 -0.040 0.014 0.442 55 S N -1.000 114.621 115.700 -0.132 0.000 2.419 55 S HA -0.469 3.502 4.470 -0.831 0.000 0.233 55 S C 2.025 176.453 174.600 -0.287 0.000 1.016 55 S CA 3.761 61.649 58.200 -0.520 0.000 0.974 55 S CB -0.224 62.468 63.200 -0.847 0.000 0.786 55 S HN -0.485 7.695 8.310 -0.216 0.000 0.492 56 N N 2.378 120.981 118.700 -0.162 0.000 2.084 56 N HA -0.340 4.343 4.740 -0.096 0.000 0.190 56 N C 2.172 177.659 175.510 -0.038 0.000 1.030 56 N CA 3.507 56.505 53.050 -0.085 0.000 0.849 56 N CB -0.031 38.426 38.487 -0.049 0.000 1.012 56 N HN 0.047 8.127 8.380 -0.144 0.213 0.423 57 Q N -0.230 119.558 119.800 -0.020 0.000 2.224 57 Q HA -0.368 3.983 4.340 0.019 0.000 0.203 57 Q C 2.053 178.070 176.000 0.029 0.000 0.970 57 Q CA 3.139 58.949 55.803 0.011 0.000 0.865 57 Q CB 0.024 28.769 28.738 0.013 0.000 0.922 57 Q HN -0.014 8.169 8.270 -0.025 0.071 0.445 58 L N 0.818 122.036 121.223 -0.010 0.000 1.988 58 L HA -0.308 3.996 4.340 -0.060 0.000 0.207 58 L C 2.101 179.029 176.870 0.098 0.000 1.071 58 L CA 3.307 58.131 54.840 -0.026 0.000 0.744 58 L CB 0.090 42.028 42.059 -0.201 0.000 0.893 58 L HN -0.087 7.998 8.230 -0.041 0.120 0.433 59 I N -1.776 118.838 120.570 0.074 0.000 2.286 59 I HA -0.527 3.730 4.170 0.145 0.000 0.248 59 I C 2.302 178.464 176.117 0.074 0.000 1.115 59 I CA 3.930 65.295 61.300 0.108 0.000 1.392 59 I CB -0.298 37.751 38.000 0.082 0.000 1.065 59 I HN 0.258 8.470 8.210 0.004 0.000 0.418 60 N N -0.312 118.422 118.700 0.057 0.000 2.069 60 N HA -0.354 4.655 4.740 0.014 -0.261 0.191 60 N C 2.000 177.544 175.510 0.055 0.000 1.031 60 N CA 3.995 57.069 53.050 0.039 0.000 0.852 60 N CB -0.035 38.470 38.487 0.031 0.000 1.018 60 N HN 0.161 8.449 8.380 0.043 0.118 0.423 61 H N 1.150 120.214 119.070 -0.011 0.000 2.387 61 H HA -0.216 4.335 4.556 -0.008 0.000 0.299 61 H C 1.988 177.334 175.328 0.031 0.000 1.090 61 H CA 3.511 59.555 56.048 -0.006 0.000 1.332 61 H CB 0.087 29.834 29.762 -0.025 0.000 1.386 61 H HN 0.024 8.319 8.280 0.206 0.109 0.516 62 I N -0.754 119.773 120.570 -0.071 0.000 2.493 62 I HA -0.367 3.728 4.170 -0.126 0.000 0.254 62 I C 2.123 178.197 176.117 -0.073 0.000 1.160 62 I CA 2.050 63.330 61.300 -0.034 0.000 1.445 62 I CB -1.695 36.364 38.000 0.099 0.000 1.086 62 I HN 0.013 8.256 8.210 0.220 0.099 0.433 63 E N 0.264 120.405 120.200 -0.098 0.000 2.072 63 E HA -0.367 3.863 4.350 -0.200 0.000 0.190 63 E C 2.499 178.995 176.600 -0.172 0.000 0.982 63 E CA 3.146 59.461 56.400 -0.142 0.000 0.803 63 E CB -0.477 29.179 29.700 -0.073 0.000 0.755 63 E HN 0.026 8.103 8.360 -0.045 0.257 0.453 64 Q N -0.486 119.239 119.800 -0.125 0.000 2.030 64 Q HA -0.287 4.002 4.340 -0.085 0.000 0.204 64 Q C 2.350 178.286 176.000 -0.108 0.000 0.986 64 Q CA 2.862 58.604 55.803 -0.101 0.000 0.843 64 Q CB -0.330 28.363 28.738 -0.075 0.000 0.904 64 Q HN -0.360 7.772 8.270 -0.103 0.076 0.420 65 F N 0.831 120.651 119.950 -0.216 0.000 2.069 65 F HA -0.314 4.177 4.527 -0.061 0.000 0.298 65 F C 2.331 178.097 175.800 -0.056 0.000 1.113 65 F CA 2.641 60.562 58.000 -0.132 0.000 1.214 65 F CB -0.388 38.488 39.000 -0.207 0.000 0.978 65 F HN -0.388 7.845 8.300 -0.111 0.000 0.474 66 L N -2.643 117.790 121.223 -1.317 0.000 2.349 66 L HA -0.474 2.834 4.340 -1.721 0.000 0.220 66 L C 1.996 178.559 176.870 -0.512 0.000 1.130 66 L CA 2.365 56.497 54.840 -1.179 0.000 0.791 66 L CB -0.837 40.764 42.059 -0.764 0.000 0.918 66 L HN 0.316 7.859 8.230 -0.862 0.170 0.444 67 D N -2.861 117.343 120.400 -0.327 0.000 2.162 67 D HA -0.117 4.434 4.640 -0.148 0.000 0.203 67 D C 1.056 177.286 176.300 -0.116 0.000 0.967 67 D CA 1.985 55.886 54.000 -0.165 0.000 0.840 67 D CB 0.424 41.160 40.800 -0.106 0.000 0.972 67 D HN -0.235 7.742 8.370 -0.327 0.197 0.482 68 T N 0.202 114.701 114.554 -0.092 0.000 2.652 68 T HA -0.075 4.276 4.350 0.000 0.000 0.319 68 T C -0.287 174.402 174.700 -0.018 0.000 1.029 68 T CA 0.372 62.471 62.100 -0.001 0.000 0.990 68 T CB 0.899 69.841 68.868 0.125 0.000 1.098 68 T HN -0.411 7.657 8.240 -0.113 0.104 0.520 69 N N -1.599 117.111 118.700 0.016 0.000 2.184 69 N HA 0.036 4.769 4.740 -0.011 0.000 0.206 69 N C -1.022 174.478 175.510 -0.017 0.000 1.151 69 N CA 0.303 53.350 53.050 -0.006 0.000 0.878 69 N CB 0.884 39.360 38.487 -0.018 0.000 1.014 69 N HN 0.163 8.563 8.380 0.033 0.000 0.512 70 E N -0.832 119.384 120.200 0.026 0.000 2.313 70 E HA 0.058 4.315 4.350 -0.155 0.000 0.276 70 E C -0.040 176.530 176.600 -0.049 0.000 1.031 70 E CA 0.378 56.724 56.400 -0.091 0.000 0.857 70 E CB 0.579 30.156 29.700 -0.206 0.000 1.040 70 E HN -0.151 8.210 8.360 0.095 0.056 0.408 71 T N -1.332 113.063 114.554 -0.265 0.000 3.022 71 T HA 0.382 4.701 4.350 -0.052 0.000 0.250 71 T C 0.042 174.596 174.700 -0.244 0.000 1.060 71 T CA 1.177 63.050 62.100 -0.378 0.000 1.013 71 T CB -0.622 67.597 68.868 -1.081 0.000 0.982 71 T HN 0.138 8.187 8.240 -0.318 0.000 0.508 72 P HA -0.197 4.166 4.420 -0.095 0.000 0.218 72 P C -0.208 177.029 177.300 -0.105 0.000 1.146 72 P CA 2.058 64.999 63.100 -0.265 0.000 0.813 72 P CB -0.456 30.957 31.700 -0.477 0.000 0.778 73 Y N -6.318 113.866 120.300 -0.193 0.000 2.517 73 Y HA -0.061 4.251 4.550 -0.397 0.000 0.281 73 Y C 1.349 176.754 175.900 -0.825 0.000 1.125 73 Y CA -0.839 56.904 58.100 -0.596 0.000 1.283 73 Y CB -1.217 36.692 38.460 -0.918 0.000 1.042 73 Y HN -0.042 7.843 8.280 -0.587 0.043 0.547 74 F N 1.237 120.972 119.950 -0.360 0.000 2.206 74 F HA -0.289 4.332 4.527 0.158 0.000 0.298 74 F C 0.701 176.573 175.800 0.119 0.000 1.090 74 F CA 1.270 59.336 58.000 0.110 0.000 1.323 74 F CB -0.972 38.301 39.000 0.454 0.000 1.028 74 F HN -0.043 8.182 8.300 0.232 0.214 0.492 75 M N -2.800 116.886 119.600 0.143 0.000 2.288 75 M HA -0.193 4.082 4.480 -0.342 0.000 0.266 75 M C 1.714 177.987 176.300 -0.046 0.000 1.072 75 M CA 3.555 58.777 55.300 -0.130 0.000 1.132 75 M CB -0.474 32.116 32.600 -0.018 0.000 1.386 75 M HN -0.635 8.073 8.290 0.697 0.000 0.432 76 K N -0.082 120.310 120.400 -0.014 0.000 2.283 76 K HA -0.252 4.179 4.320 -0.041 -0.136 0.202 76 K C 1.809 178.348 176.600 -0.102 0.000 1.048 76 K CA 2.877 59.133 56.287 -0.051 0.000 0.948 76 K CB -0.430 32.060 32.500 -0.017 0.000 0.742 76 K HN -0.214 7.983 8.250 0.042 0.078 0.458 77 S N 0.273 115.895 115.700 -0.130 0.000 2.357 77 S HA -0.252 4.154 4.470 -0.107 0.000 0.221 77 S C 1.905 176.507 174.600 0.002 0.000 1.031 77 S CA 3.293 61.446 58.200 -0.080 0.000 0.982 77 S CB -0.297 62.910 63.200 0.010 0.000 0.853 77 S HN 0.104 8.158 8.310 -0.134 0.176 0.458 78 I N 2.577 123.190 120.570 0.072 0.000 2.248 78 I HA -0.428 3.828 4.170 0.143 0.000 0.248 78 I C 1.422 177.485 176.117 -0.090 0.000 1.107 78 I CA 2.700 64.024 61.300 0.040 0.000 1.373 78 I CB -0.420 37.558 38.000 -0.037 0.000 1.055 78 I HN -0.202 7.981 8.210 0.070 0.069 0.418 79 D N -0.669 119.667 120.400 -0.106 0.000 2.117 79 D HA -0.275 4.292 4.640 -0.120 0.000 0.197 79 D C 2.321 178.476 176.300 -0.242 0.000 0.987 79 D CA 3.984 57.902 54.000 -0.136 0.000 0.829 79 D CB 0.031 40.775 40.800 -0.093 0.000 0.961 79 D HN -0.119 8.097 8.370 -0.080 0.106 0.460 80 C N -0.646 118.485 119.300 -0.281 0.000 2.413 80 C HA -0.351 3.876 4.460 -0.388 0.000 0.276 80 C C 1.797 176.189 174.990 -0.997 0.000 1.248 80 C CA 3.156 61.895 59.018 -0.467 0.000 1.742 80 C CB -1.073 26.468 27.740 -0.331 0.000 2.017 80 C HN -0.119 7.904 8.230 -0.197 0.088 0.481 81 I N 1.855 121.910 120.570 -0.859 0.000 2.208 81 I HA -0.592 2.087 4.170 -2.484 0.000 0.245 81 I C 2.093 177.668 176.117 -0.904 0.000 1.097 81 I CA 4.160 64.760 61.300 -1.167 0.000 1.363 81 I CB -0.325 37.502 38.000 -0.289 0.000 1.051 81 I HN 0.232 8.086 8.210 -0.461 0.078 0.413 82 R N -1.516 118.711 120.500 -0.455 0.000 2.189 82 R HA -0.267 4.000 4.340 -0.122 0.000 0.223 82 R C 2.021 178.195 176.300 -0.210 0.000 1.092 82 R CA 2.501 58.468 56.100 -0.221 0.000 0.989 82 R CB -1.128 29.101 30.300 -0.119 0.000 0.876 82 R HN -0.037 7.795 8.270 -0.379 0.210 0.457 83 A N 0.870 123.467 122.820 -0.372 0.000 1.841 83 A HA -0.209 4.095 4.320 -0.025 0.000 0.214 83 A C 1.667 179.257 177.584 0.011 0.000 1.195 83 A CA 3.085 55.021 52.037 -0.168 0.000 0.611 83 A CB -0.380 18.504 19.000 -0.193 0.000 0.835 83 A HN -0.036 7.576 8.150 -0.555 0.205 0.443 84 F N -4.144 115.675 119.950 -0.218 0.000 2.558 84 F HA -0.096 4.680 4.527 0.415 0.000 0.298 84 F C 1.806 177.637 175.800 0.052 0.000 1.119 84 F CA -0.676 57.218 58.000 -0.177 0.000 1.451 84 F CB -1.877 36.511 39.000 -1.021 0.000 1.091 84 F HN -0.406 7.123 8.300 -1.284 0.000 0.563 85 R N 1.614 122.263 120.500 0.249 0.000 2.088 85 R HA -0.511 4.002 4.340 0.288 0.000 0.232 85 R C 2.199 178.740 176.300 0.401 0.000 1.136 85 R CA 4.514 60.791 56.100 0.294 0.000 0.926 85 R CB -0.146 30.252 30.300 0.164 0.000 0.837 85 R HN -0.320 7.734 8.270 -0.134 0.136 0.429 86 E N -1.757 118.616 120.200 0.288 0.000 2.072 86 E HA -0.325 4.177 4.350 0.253 0.000 0.191 86 E C 2.710 179.498 176.600 0.312 0.000 0.985 86 E CA 2.862 59.418 56.400 0.261 0.000 0.801 86 E CB -0.309 29.498 29.700 0.180 0.000 0.750 86 E HN -0.707 7.775 8.360 0.204 0.000 0.452 87 E N -1.296 119.158 120.200 0.423 0.000 2.085 87 E HA -0.322 4.320 4.350 0.485 0.000 0.194 87 E C 2.329 179.225 176.600 0.493 0.000 0.994 87 E CA 2.547 59.296 56.400 0.580 0.000 0.801 87 E CB -0.610 29.580 29.700 0.816 0.000 0.743 87 E HN -0.718 7.891 8.360 0.415 0.000 0.453 88 A N -0.378 122.694 122.820 0.420 0.000 1.940 88 A HA -0.246 3.536 4.320 -0.897 0.000 0.219 88 A C 2.007 179.635 177.584 0.073 0.000 1.176 88 A CA 3.334 55.360 52.037 -0.019 0.000 0.631 88 A CB -0.906 18.303 19.000 0.347 0.000 0.814 88 A HN 0.037 8.460 8.150 0.640 0.111 0.446 89 I N -3.588 117.099 120.570 0.194 0.000 2.264 89 I HA -0.295 3.938 4.170 0.105 0.000 0.248 89 I C 0.951 177.101 176.117 0.055 0.000 1.111 89 I CA 2.505 63.880 61.300 0.125 0.000 1.382 89 I CB -0.535 37.549 38.000 0.140 0.000 1.060 89 I HN -0.699 7.582 8.210 0.282 0.098 0.418 90 K N -2.431 118.008 120.400 0.064 0.000 2.361 90 K HA -0.085 4.203 4.320 -0.054 0.000 0.196 90 K C 1.444 177.930 176.600 -0.189 0.000 1.039 90 K CA 1.216 57.477 56.287 -0.044 0.000 1.001 90 K CB -0.362 32.118 32.500 -0.033 0.000 0.795 90 K HN -0.819 7.401 8.250 0.144 0.116 0.495 91 F N -1.775 118.065 119.950 -0.183 0.000 2.727 91 F HA 0.035 4.466 4.527 -0.161 0.000 0.302 91 F C -0.901 174.747 175.800 -0.253 0.000 1.097 91 F CA 0.743 58.567 58.000 -0.293 0.000 1.330 91 F CB 0.350 38.925 39.000 -0.708 0.000 1.084 91 F HN -0.234 7.857 8.300 0.076 0.255 0.578 92 S N -4.254 111.417 115.700 -0.049 0.000 3.698 92 S HA -0.360 4.103 4.470 -0.011 0.000 0.338 92 S C -1.075 173.516 174.600 -0.015 0.000 1.089 92 S CA 1.438 59.623 58.200 -0.023 0.000 0.991 92 S CB -1.834 61.356 63.200 -0.018 0.000 0.909 92 S HN -0.178 8.046 8.310 -0.041 0.061 0.485 93 E N 0.343 120.510 120.200 -0.056 0.000 2.070 93 E HA 0.163 4.541 4.350 0.048 0.000 0.261 93 E C -0.572 176.106 176.600 0.131 0.000 0.926 93 E CA -1.179 55.230 56.400 0.014 0.000 0.760 93 E CB -0.352 29.314 29.700 -0.057 0.000 1.133 93 E HN -0.616 7.660 8.360 -0.113 0.016 0.420 94 E N 4.405 124.671 120.200 0.110 0.000 2.075 94 E HA -0.295 4.148 4.350 0.156 0.000 0.190 94 E C 1.080 177.768 176.600 0.147 0.000 0.969 94 E CA 2.655 59.126 56.400 0.119 0.000 0.815 94 E CB 0.649 30.375 29.700 0.043 0.000 0.776 94 E HN 0.211 8.617 8.360 0.076 0.000 0.457 95 Q N 0.119 119.985 119.800 0.109 0.000 2.084 95 Q HA -0.255 4.126 4.340 0.068 0.000 0.202 95 Q C 2.256 178.323 176.000 0.111 0.000 0.978 95 Q CA 2.887 58.743 55.803 0.089 0.000 0.844 95 Q CB -0.956 27.822 28.738 0.067 0.000 0.898 95 Q HN 0.247 8.572 8.270 0.092 0.000 0.426 96 R N -2.239 118.359 120.500 0.164 0.000 2.200 96 R HA -0.220 4.183 4.340 0.105 0.000 0.234 96 R C 1.977 178.398 176.300 0.200 0.000 1.127 96 R CA 2.586 58.793 56.100 0.180 0.000 0.989 96 R CB -0.905 29.579 30.300 0.306 0.000 0.869 96 R HN 0.381 8.749 8.270 0.175 0.007 0.459 97 F N 0.681 120.683 119.950 0.086 0.000 2.053 97 F HA -0.240 4.451 4.527 0.273 0.000 0.292 97 F C 0.716 176.171 175.800 -0.574 0.000 1.125 97 F CA 4.042 62.009 58.000 -0.054 0.000 1.193 97 F CB 0.110 39.153 39.000 0.071 0.000 0.996 97 F HN -0.210 8.119 8.300 0.346 0.180 0.470 98 N N -2.022 116.702 118.700 0.039 0.000 2.443 98 N HA -0.443 4.228 4.740 -0.115 0.000 0.184 98 N C 2.349 177.756 175.510 -0.172 0.000 1.037 98 N CA 2.925 55.925 53.050 -0.085 0.000 0.896 98 N CB -0.645 37.837 38.487 -0.009 0.000 0.959 98 N HN -0.347 8.128 8.380 0.157 0.000 0.442 99 N N 1.239 119.854 118.700 -0.141 0.000 2.148 99 N HA -0.236 4.466 4.740 -0.064 0.000 0.186 99 N C 1.339 176.772 175.510 -0.129 0.000 1.031 99 N CA 3.145 56.139 53.050 -0.093 0.000 0.848 99 N CB 0.411 38.884 38.487 -0.023 0.000 1.005 99 N HN -0.095 8.096 8.380 -0.083 0.139 0.427 100 F N -0.151 119.696 119.950 -0.172 0.000 2.216 100 F HA -0.180 4.233 4.527 -0.190 0.000 0.300 100 F C 1.671 177.417 175.800 -0.090 0.000 1.085 100 F CA 2.322 60.177 58.000 -0.242 0.000 1.326 100 F CB -0.634 37.974 39.000 -0.653 0.000 1.027 100 F HN -0.104 8.080 8.300 -0.194 0.000 0.497 101 L N 1.170 121.899 121.223 -0.823 0.000 2.023 101 L HA -0.194 4.091 4.340 -0.092 0.000 0.205 101 L C 1.713 178.501 176.870 -0.135 0.000 1.073 101 L CA 2.712 57.284 54.840 -0.446 0.000 0.745 101 L CB -0.743 40.938 42.059 -0.631 0.000 0.900 101 L HN 0.132 7.549 8.230 -1.323 0.019 0.435 102 K N -2.303 118.010 120.400 -0.144 0.000 2.288 102 K HA -0.199 4.100 4.320 -0.036 0.000 0.201 102 K C 2.538 179.136 176.600 -0.003 0.000 1.048 102 K CA 1.724 57.982 56.287 -0.050 0.000 0.956 102 K CB -1.000 31.478 32.500 -0.036 0.000 0.746 102 K HN -0.041 7.964 8.250 -0.216 0.115 0.461 103 A N -0.320 122.501 122.820 0.001 0.000 1.878 103 A HA 0.056 4.627 4.320 0.023 -0.237 0.213 103 A C 1.881 179.513 177.584 0.081 0.000 1.192 103 A CA 2.506 54.563 52.037 0.033 0.000 0.619 103 A CB -0.330 18.685 19.000 0.025 0.000 0.837 103 A HN 0.012 8.013 8.150 -0.035 0.127 0.446 104 L N -2.580 118.730 121.223 0.145 0.000 2.083 104 L HA -0.319 4.121 4.340 0.168 0.000 0.209 104 L C 1.902 178.925 176.870 0.255 0.000 1.083 104 L CA 3.029 58.007 54.840 0.230 0.000 0.752 104 L CB -1.084 41.205 42.059 0.384 0.000 0.899 104 L HN -0.048 8.153 8.230 0.146 0.117 0.433 105 Q N 0.122 120.044 119.800 0.204 0.000 2.016 105 Q HA -0.348 4.150 4.340 0.263 0.000 0.200 105 Q C 1.923 177.968 176.000 0.074 0.000 0.978 105 Q CA 2.900 58.808 55.803 0.174 0.000 0.833 105 Q CB -0.644 28.178 28.738 0.140 0.000 0.895 105 Q HN 0.091 8.450 8.270 0.158 0.007 0.427 106 E N -0.747 119.480 120.200 0.045 0.000 2.171 106 E HA -0.451 3.893 4.350 -0.009 0.000 0.197 106 E C 2.103 178.712 176.600 0.014 0.000 0.997 106 E CA 2.749 59.157 56.400 0.013 0.000 0.810 106 E CB -0.697 29.011 29.700 0.013 0.000 0.738 106 E HN -0.234 8.043 8.360 0.049 0.113 0.467 107 K N -0.055 120.371 120.400 0.043 0.000 2.025 107 K HA -0.238 4.090 4.320 0.014 0.000 0.207 107 K C 2.271 178.894 176.600 0.037 0.000 1.049 107 K CA 3.060 59.368 56.287 0.035 0.000 0.933 107 K CB 0.155 32.682 32.500 0.045 0.000 0.714 107 K HN -0.333 7.853 8.250 0.067 0.105 0.438 108 V N -3.305 116.664 119.914 0.091 0.000 2.720 108 V HA -0.318 3.942 4.120 0.098 -0.081 0.256 108 V C 1.012 177.091 176.094 -0.024 0.000 1.082 108 V CA 2.836 65.192 62.300 0.093 0.000 1.101 108 V CB -0.200 31.755 31.823 0.221 0.000 0.693 108 V HN -0.136 8.055 8.190 0.140 0.082 0.479 109 E N -0.725 119.440 120.200 -0.057 0.000 2.028 109 E HA -0.231 4.025 4.350 -0.156 0.000 0.190 109 E C 2.017 178.579 176.600 -0.064 0.000 0.984 109 E CA 2.084 58.423 56.400 -0.101 0.000 0.800 109 E CB 0.086 29.727 29.700 -0.098 0.000 0.758 109 E HN -0.436 7.752 8.360 -0.026 0.156 0.448 110 I N -0.829 119.718 120.570 -0.038 0.000 2.194 110 I HA -0.347 3.804 4.170 -0.032 0.000 0.246 110 I C 1.392 177.491 176.117 -0.030 0.000 1.093 110 I CA 2.648 63.930 61.300 -0.030 0.000 1.355 110 I CB 0.251 38.239 38.000 -0.019 0.000 1.046 110 I HN -0.368 7.824 8.210 -0.029 0.000 0.413 111 K N -3.152 117.233 120.400 -0.026 0.000 2.512 111 K HA 0.144 4.449 4.320 -0.025 0.000 0.272 111 K C -1.385 175.200 176.600 -0.024 0.000 1.033 111 K CA -1.479 54.794 56.287 -0.024 0.000 1.096 111 K CB 1.834 34.319 32.500 -0.024 0.000 1.498 111 K HN -0.403 7.831 8.250 -0.020 0.004 0.629 112 Q N -1.875 117.917 119.800 -0.014 0.000 3.050 112 Q HA -0.051 4.367 4.340 -0.032 -0.098 0.259 112 Q C 0.356 176.376 176.000 0.034 0.000 1.161 112 Q CA 0.499 56.298 55.803 -0.008 0.000 0.334 112 Q CB 1.116 29.857 28.738 0.005 0.000 5.720 112 Q HN 0.225 8.487 8.270 -0.014 0.000 0.324 113 L N -7.780 113.490 121.223 0.080 0.000 4.496 113 L HA -0.349 4.146 4.340 0.259 0.000 0.419 113 L C 1.184 178.214 176.870 0.266 0.000 1.139 113 L CA 0.757 55.716 54.840 0.199 0.000 0.975 113 L CB -2.539 39.619 42.059 0.166 0.000 2.099 113 L HN 0.304 8.579 8.230 0.075 0.000 0.818 114 N N -1.967 116.773 118.700 0.067 0.000 2.348 114 N HA -0.358 4.486 4.740 0.173 0.000 0.185 114 N C 1.456 177.092 175.510 0.209 0.000 1.019 114 N CA 3.171 56.269 53.050 0.081 0.000 0.880 114 N CB -0.492 37.938 38.487 -0.095 0.000 0.965 114 N HN 0.258 8.568 8.380 -0.033 0.051 0.437 115 H N -0.443 118.826 119.070 0.331 0.000 2.353 115 H HA -0.281 4.470 4.556 0.325 0.000 0.300 115 H C 1.817 177.446 175.328 0.502 0.000 1.090 115 H CA 3.558 59.840 56.048 0.390 0.000 1.327 115 H CB -0.364 29.607 29.762 0.348 0.000 1.383 115 H HN 0.074 8.268 8.280 -0.083 0.036 0.508 116 F N 1.253 121.526 119.950 0.539 0.000 2.126 116 F HA -0.389 4.350 4.527 0.353 0.000 0.299 116 F C 1.153 177.096 175.800 0.239 0.000 1.096 116 F CA 2.325 60.560 58.000 0.392 0.000 1.255 116 F CB -0.431 38.794 39.000 0.374 0.000 0.997 116 F HN -0.299 8.366 8.300 0.761 0.092 0.479 117 W N 0.038 121.215 121.300 -0.205 0.000 2.374 117 W HA -0.467 3.812 4.660 -0.634 0.000 0.288 117 W C 1.175 177.577 176.519 -0.195 0.000 1.218 117 W CA 3.057 60.204 57.345 -0.330 0.000 1.245 117 W CB 0.065 29.453 29.460 -0.120 0.000 1.126 117 W HN -0.277 8.067 8.180 0.426 0.092 0.545 118 E N -0.812 119.385 120.200 -0.006 0.000 2.017 118 E HA -0.414 3.848 4.350 -0.148 0.000 0.193 118 E C 2.585 179.065 176.600 -0.200 0.000 0.997 118 E CA 3.065 59.428 56.400 -0.063 0.000 0.804 118 E CB -0.509 29.290 29.700 0.166 0.000 0.757 118 E HN -0.067 8.179 8.360 0.229 0.251 0.448 119 I N -4.187 116.273 120.570 -0.185 0.000 2.335 119 I HA -0.433 3.619 4.170 -0.196 0.000 0.251 119 I C 2.045 177.963 176.117 -0.332 0.000 1.129 119 I CA 3.336 64.469 61.300 -0.278 0.000 1.402 119 I CB -0.549 37.161 38.000 -0.482 0.000 1.069 119 I HN -0.258 7.902 8.210 -0.084 0.000 0.424 120 V N 0.742 120.374 119.914 -0.470 0.000 2.332 120 V HA -0.473 3.415 4.120 -0.386 0.000 0.248 120 V C 2.100 177.907 176.094 -0.478 0.000 1.055 120 V CA 4.870 66.860 62.300 -0.517 0.000 1.038 120 V CB -0.707 30.680 31.823 -0.728 0.000 0.651 120 V HN -0.249 7.535 8.190 -0.515 0.097 0.450 121 V N -0.837 118.725 119.914 -0.587 0.000 2.515 121 V HA -0.295 3.646 4.120 -0.448 -0.089 0.250 121 V C 1.696 177.645 176.094 -0.242 0.000 1.058 121 V CA 3.507 65.538 62.300 -0.448 0.000 1.064 121 V CB -0.490 31.067 31.823 -0.444 0.000 0.675 121 V HN -0.252 7.431 8.190 -0.693 0.091 0.461 122 Q N -2.217 117.456 119.800 -0.211 0.000 2.435 122 Q HA -0.171 4.109 4.340 -0.099 0.000 0.207 122 Q C 1.398 177.329 176.000 -0.116 0.000 0.956 122 Q CA 2.045 57.771 55.803 -0.129 0.000 0.917 122 Q CB 0.102 28.778 28.738 -0.103 0.000 0.997 122 Q HN -0.202 7.801 8.270 -0.255 0.115 0.497 123 D N -4.182 116.129 120.400 -0.147 0.000 2.441 123 D HA 0.150 4.743 4.640 -0.078 0.000 0.210 123 D C 0.122 176.373 176.300 -0.080 0.000 1.102 123 D CA 0.476 54.413 54.000 -0.106 0.000 0.840 123 D CB 2.425 43.153 40.800 -0.120 0.000 0.990 123 D HN -0.191 7.868 8.370 -0.203 0.190 0.505 124 G N 0.079 108.813 108.800 -0.109 0.000 2.324 124 G HA2 -0.348 3.559 3.960 -0.088 0.000 0.292 124 G HA3 -0.348 3.595 3.960 -0.028 0.000 0.292 124 G C -0.054 174.824 174.900 -0.036 0.000 1.079 124 G CA 0.674 45.734 45.100 -0.067 0.000 1.026 124 G HN 0.034 8.120 8.290 -0.158 0.110 0.506 125 I N -0.148 120.360 120.570 -0.102 0.000 3.282 125 I HA 0.103 4.324 4.170 0.085 0.000 0.335 125 I C -1.498 174.573 176.117 -0.077 0.000 1.325 125 I CA -1.375 59.907 61.300 -0.030 0.000 1.156 125 I CB -1.395 36.564 38.000 -0.067 0.000 1.644 125 I HN -0.089 7.895 8.210 -0.196 0.108 0.493 126 T N 1.863 116.360 114.554 -0.094 0.000 2.894 126 T HA 0.230 4.444 4.350 -0.228 0.000 0.309 126 T C -1.354 173.264 174.700 -0.136 0.000 1.208 126 T CA -1.033 60.917 62.100 -0.249 0.000 1.016 126 T CB 3.344 71.868 68.868 -0.573 0.000 1.192 126 T HN -0.891 7.258 8.240 -0.034 0.071 0.491 127 L N -3.088 118.017 121.223 -0.197 0.000 0.602 127 L HA -0.376 3.954 4.340 -0.017 0.000 0.356 127 L C -1.657 175.239 176.870 0.043 0.000 1.022 127 L CA 0.957 55.794 54.840 -0.004 0.000 1.223 127 L CB -0.149 42.037 42.059 0.213 0.000 0.024 127 L HN 0.073 8.097 8.230 -0.342 0.000 0.098 128 I N 1.166 121.721 120.570 -0.025 0.000 2.471 128 I HA -0.054 3.848 4.170 -0.447 0.000 0.294 128 I C 1.920 177.940 176.117 -0.161 0.000 1.123 128 I CA -0.320 60.848 61.300 -0.220 0.000 1.336 128 I CB -2.266 35.600 38.000 -0.223 0.000 1.430 128 I HN 0.074 8.286 8.210 0.003 0.000 0.533 129 T N 5.432 119.889 114.554 -0.161 0.000 2.714 129 T HA -0.484 3.870 4.350 0.006 0.000 0.268 129 T C 0.800 175.459 174.700 -0.068 0.000 1.036 129 T CA 4.035 66.102 62.100 -0.054 0.000 1.148 129 T CB 0.055 68.925 68.868 0.004 0.000 0.856 129 T HN 0.043 8.150 8.240 -0.222 0.000 0.462 130 K N -2.034 118.288 120.400 -0.129 0.000 1.991 130 K HA -0.166 4.122 4.320 -0.053 0.000 0.208 130 K C -0.873 175.689 176.600 -0.063 0.000 1.038 130 K CA 1.450 57.686 56.287 -0.085 0.000 0.943 130 K CB 0.575 33.014 32.500 -0.101 0.000 0.736 130 K HN 0.274 8.367 8.250 -0.228 0.020 0.440 131 E N -4.137 116.016 120.200 -0.079 0.000 2.432 131 E HA 0.063 4.394 4.350 -0.031 0.000 0.241 131 E C -1.714 174.856 176.600 -0.050 0.000 1.072 131 E CA -0.423 55.950 56.400 -0.046 0.000 0.835 131 E CB -0.319 29.363 29.700 -0.031 0.000 1.026 131 E HN -0.301 7.987 8.360 -0.119 0.000 0.426 132 E N -3.800 116.357 120.200 -0.071 0.000 2.476 132 E HA -0.424 3.881 4.350 -0.075 0.000 0.251 132 E C -1.138 175.428 176.600 -0.057 0.000 1.130 132 E CA 1.148 57.513 56.400 -0.058 0.000 0.736 132 E CB -1.238 28.448 29.700 -0.022 0.000 1.298 132 E HN 0.069 8.372 8.360 -0.094 0.000 0.400 133 A N -2.946 119.824 122.820 -0.083 0.000 2.464 133 A HA 0.301 4.597 4.320 -0.039 0.000 0.268 133 A C -0.805 176.737 177.584 -0.071 0.000 1.244 133 A CA -1.210 50.791 52.037 -0.061 0.000 0.871 133 A CB 2.390 21.360 19.000 -0.050 0.000 1.400 133 A HN -0.628 7.438 8.150 -0.120 0.011 0.455 134 S N -2.896 112.779 115.700 -0.041 0.000 2.589 134 S HA 0.037 4.488 4.470 -0.032 0.000 0.235 134 S C 0.004 174.591 174.600 -0.021 0.000 1.051 134 S CA 0.470 58.655 58.200 -0.025 0.000 0.978 134 S CB 1.710 64.908 63.200 -0.003 0.000 0.929 134 S HN 0.296 8.587 8.310 -0.032 0.000 0.523 135 G N 1.007 109.793 108.800 -0.025 0.000 2.378 135 G HA2 0.198 4.149 3.960 -0.014 0.000 0.291 135 G HA3 0.198 4.150 3.960 -0.012 0.000 0.291 135 G C -1.980 172.908 174.900 -0.020 0.000 1.421 135 G CA 0.380 45.469 45.100 -0.017 0.000 1.154 135 G HN -0.396 7.877 8.290 -0.029 0.000 0.590 136 S N 3.247 118.933 115.700 -0.023 0.000 2.851 136 S HA 0.367 4.827 4.470 -0.017 0.000 0.313 136 S C 0.282 174.873 174.600 -0.014 0.000 1.163 136 S CA -1.580 56.608 58.200 -0.021 0.000 0.850 136 S CB 2.472 65.654 63.200 -0.030 0.000 1.245 136 S HN -0.370 7.925 8.310 -0.025 0.000 0.558 137 S N 1.086 116.778 115.700 -0.012 0.000 2.559 137 S HA 0.124 4.592 4.470 -0.004 0.000 0.226 137 S C -0.198 174.398 174.600 -0.006 0.000 1.000 137 S CA 0.631 58.827 58.200 -0.007 0.000 0.948 137 S CB 0.623 63.820 63.200 -0.005 0.000 0.870 137 S HN 0.389 8.691 8.310 -0.014 0.000 0.497 138 V N 4.095 124.002 119.914 -0.012 0.000 2.924 138 V HA -0.066 4.051 4.120 -0.005 0.000 0.305 138 V C 0.192 176.281 176.094 -0.007 0.000 1.073 138 V CA 0.540 62.833 62.300 -0.010 0.000 1.098 138 V CB 0.655 32.468 31.823 -0.016 0.000 1.000 138 V HN -0.684 7.445 8.190 -0.017 0.051 0.484 139 T N 1.223 115.777 114.554 0.001 0.000 2.876 139 T HA 0.221 4.578 4.350 0.012 0.000 0.277 139 T C 0.958 175.666 174.700 0.014 0.000 0.997 139 T CA -2.578 59.528 62.100 0.010 0.000 0.966 139 T CB 2.435 71.311 68.868 0.013 0.000 1.312 139 T HN -0.024 8.217 8.240 0.001 0.000 0.598 140 A N -1.594 121.242 122.820 0.027 0.000 2.194 140 A HA -0.253 4.095 4.320 0.047 0.000 0.220 140 A C 1.973 179.574 177.584 0.028 0.000 1.162 140 A CA 2.294 54.353 52.037 0.036 0.000 0.674 140 A CB -0.564 18.460 19.000 0.040 0.000 0.789 140 A HN 0.514 8.681 8.150 0.029 0.000 0.470 141 E N -0.680 119.532 120.200 0.019 0.000 2.068 141 E HA -0.553 3.806 4.350 0.015 0.000 0.207 141 E C 2.423 179.039 176.600 0.027 0.000 1.032 141 E CA 3.389 59.800 56.400 0.018 0.000 0.839 141 E CB -0.513 29.195 29.700 0.012 0.000 0.758 141 E HN -0.334 7.944 8.360 0.016 0.092 0.457 142 E N -1.887 118.330 120.200 0.029 0.000 2.065 142 E HA -0.371 4.005 4.350 0.043 0.000 0.201 142 E C 2.311 178.963 176.600 0.086 0.000 1.016 142 E CA 2.911 59.340 56.400 0.048 0.000 0.818 142 E CB -0.924 28.798 29.700 0.036 0.000 0.749 142 E HN -0.587 7.785 8.360 0.019 0.000 0.453 143 A N -0.709 122.156 122.820 0.075 0.000 1.908 143 A HA -0.230 4.288 4.320 0.123 -0.124 0.218 143 A C 2.355 179.978 177.584 0.064 0.000 1.181 143 A CA 3.006 55.091 52.037 0.081 0.000 0.627 143 A CB -0.652 18.381 19.000 0.056 0.000 0.818 143 A HN -0.584 7.599 8.150 0.054 0.000 0.445 144 K N -3.453 116.969 120.400 0.037 0.000 2.209 144 K HA -0.303 4.011 4.320 -0.010 0.000 0.204 144 K C 1.649 178.268 176.600 0.032 0.000 1.048 144 K CA 2.500 58.796 56.287 0.015 0.000 0.940 144 K CB -0.207 32.298 32.500 0.007 0.000 0.729 144 K HN 0.085 8.155 8.250 0.035 0.202 0.451 145 K N -2.162 118.272 120.400 0.057 0.000 2.098 145 K HA -0.114 4.222 4.320 0.027 0.000 0.203 145 K C 2.246 178.896 176.600 0.083 0.000 1.051 145 K CA 1.730 58.046 56.287 0.049 0.000 0.957 145 K CB -0.317 32.202 32.500 0.032 0.000 0.738 145 K HN -0.424 7.699 8.250 0.064 0.166 0.447 146 F N 0.223 120.169 119.950 -0.007 0.000 2.091 146 F HA -0.296 4.253 4.527 0.035 0.000 0.299 146 F C 0.377 176.183 175.800 0.009 0.000 1.103 146 F CA 2.891 60.900 58.000 0.015 0.000 1.228 146 F CB 0.764 39.776 39.000 0.021 0.000 0.984 146 F HN -0.424 7.947 8.300 0.244 0.076 0.477 147 L N -6.578 114.789 121.223 0.240 0.000 2.490 147 L HA 0.290 4.711 4.340 0.135 0.000 0.256 147 L C -1.982 174.865 176.870 -0.039 0.000 1.089 147 L CA -1.717 53.157 54.840 0.058 0.000 0.916 147 L CB -0.700 41.210 42.059 -0.247 0.000 1.188 147 L HN -0.720 7.618 8.230 0.179 0.000 0.476 148 A N 2.538 125.359 122.820 0.003 0.000 2.310 148 A HA 0.427 4.750 4.320 -0.032 -0.022 0.299 148 A C -1.395 176.180 177.584 -0.015 0.000 1.147 148 A CA -2.415 49.614 52.037 -0.014 0.000 0.818 148 A CB 0.282 19.284 19.000 0.002 0.000 1.096 148 A HN 0.128 8.298 8.150 0.034 0.000 0.495 149 P HA -0.019 4.396 4.420 -0.009 0.000 0.255 149 P C -1.429 175.872 177.300 0.002 0.000 1.248 149 P CA 0.464 63.556 63.100 -0.014 0.000 0.807 149 P CB 0.210 31.895 31.700 -0.025 0.000 1.150 150 K N -1.316 119.085 120.400 0.002 0.000 2.158 150 K HA 0.082 4.408 4.320 0.009 0.000 0.243 150 K C -1.426 175.179 176.600 0.009 0.000 1.079 150 K CA -1.622 54.669 56.287 0.006 0.000 0.920 150 K CB 1.534 34.036 32.500 0.003 0.000 1.400 150 K HN -0.740 7.427 8.250 -0.001 0.082 0.561 151 D N -1.581 118.824 120.400 0.008 0.000 4.105 151 D HA -0.234 4.410 4.640 0.007 0.000 0.289 151 D C -0.917 175.390 176.300 0.011 0.000 2.261 151 D CA 0.817 54.822 54.000 0.008 0.000 1.093 151 D CB -0.060 40.743 40.800 0.006 0.000 1.035 151 D HN -0.277 8.097 8.370 0.007 0.000 1.218 152 K N 0.000 120.406 120.400 0.010 0.000 2.780 152 K HA 0.000 4.329 4.320 0.015 0.000 0.191 152 K CA 0.000 56.294 56.287 0.012 0.000 0.838 152 K CB 0.000 32.505 32.500 0.008 0.000 1.064 152 K HN 0.000 8.254 8.250 0.007 0.000 0.543