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 2kuq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLNR DSVPDNHPTK FKVTNVDDEG VELGSGVMEL TQSELVLHLH DATA SEQUENCE RREAVRWPYL CLRRYGYDSN LFSFESGRRC QTGQGIFAFK CSRAEEIFNL DATA SEQUENCE LQDLMQCNSI NVMEEPVIIT SGSSGSSGSS GSSGLFRLRH FPCGNVNYGY DATA SEQUENCE QQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 1.517 117.225 115.700 0.012 0.000 2.556 2 S HA 0.224 4.700 4.470 0.011 0.000 0.271 2 S C -0.667 173.942 174.600 0.015 0.000 1.135 2 S CA -0.482 57.725 58.200 0.012 0.000 0.858 2 S CB 2.233 65.439 63.200 0.011 0.000 1.114 2 S HN -0.032 8.286 8.310 0.013 0.000 0.468 3 S N 2.351 118.060 115.700 0.015 0.000 2.537 3 S HA 0.200 4.682 4.470 0.019 0.000 0.275 3 S C 0.141 174.751 174.600 0.017 0.000 1.272 3 S CA -0.136 58.074 58.200 0.017 0.000 1.050 3 S CB 0.719 63.929 63.200 0.016 0.000 0.961 3 S HN 0.138 8.456 8.310 0.013 0.000 0.496 4 G N 3.484 112.295 108.800 0.019 0.000 2.543 4 G HA2 0.106 4.077 3.960 0.017 0.000 0.290 4 G HA3 0.106 4.080 3.960 0.022 0.000 0.290 4 G C -1.420 173.491 174.900 0.017 0.000 1.310 4 G CA -0.068 45.044 45.100 0.019 0.000 1.025 4 G HN 0.266 8.569 8.290 0.022 0.000 0.502 5 S N -1.806 113.904 115.700 0.017 0.000 2.548 5 S HA 0.058 4.537 4.470 0.015 0.000 0.278 5 S C -1.161 173.448 174.600 0.016 0.000 1.150 5 S CA -0.191 58.019 58.200 0.015 0.000 0.907 5 S CB 1.186 64.394 63.200 0.012 0.000 1.108 5 S HN -0.169 8.151 8.310 0.018 0.000 0.459 6 S N 5.198 120.907 115.700 0.015 0.000 2.455 6 S HA 0.231 4.711 4.470 0.018 0.000 0.278 6 S C 0.703 175.311 174.600 0.013 0.000 1.216 6 S CA 0.201 58.410 58.200 0.015 0.000 1.055 6 S CB 0.421 63.629 63.200 0.015 0.000 0.939 6 S HN 0.315 8.634 8.310 0.014 0.000 0.494 7 G N 3.620 112.428 108.800 0.013 0.000 2.421 7 G HA2 -0.031 3.935 3.960 0.010 0.000 0.217 7 G HA3 -0.031 3.936 3.960 0.012 0.000 0.217 7 G C -0.919 173.987 174.900 0.010 0.000 1.143 7 G CA 0.613 45.720 45.100 0.011 0.000 0.784 7 G HN 0.270 8.569 8.290 0.015 0.000 0.541 8 L N -5.711 115.519 121.223 0.011 0.000 2.794 8 L HA 0.247 4.592 4.340 0.008 0.000 0.261 8 L C -3.030 173.847 176.870 0.011 0.000 0.989 8 L CA -0.223 54.623 54.840 0.010 0.000 0.900 8 L CB 1.046 43.111 42.059 0.009 0.000 1.473 8 L HN -0.869 7.369 8.230 0.013 0.000 0.414 9 N N 0.437 119.143 118.700 0.009 0.000 2.287 9 N HA 0.251 4.998 4.740 0.012 0.000 0.289 9 N C -1.415 174.099 175.510 0.007 0.000 1.066 9 N CA 0.412 53.467 53.050 0.009 0.000 0.841 9 N CB 1.344 39.835 38.487 0.007 0.000 1.599 9 N HN 0.149 8.533 8.380 0.007 0.000 0.476 10 R N -0.385 120.120 120.500 0.008 0.000 2.470 10 R HA 0.215 4.558 4.340 0.004 0.000 0.354 10 R C -1.598 174.707 176.300 0.007 0.000 1.058 10 R CA 0.109 56.214 56.100 0.007 0.000 1.183 10 R CB 0.637 30.941 30.300 0.008 0.000 1.398 10 R HN 0.259 8.536 8.270 0.010 0.000 0.679 11 D N 0.782 121.186 120.400 0.007 0.000 2.753 11 D HA 0.083 4.727 4.640 0.006 0.000 0.224 11 D C -0.583 175.719 176.300 0.004 0.000 1.213 11 D CA -0.329 53.675 54.000 0.007 0.000 0.833 11 D CB 2.300 43.107 40.800 0.011 0.000 1.607 11 D HN -0.498 7.876 8.370 0.006 0.000 0.463 12 S N 0.907 116.608 115.700 0.002 0.000 2.481 12 S HA -0.029 4.438 4.470 -0.004 0.000 0.231 12 S C 0.485 175.089 174.600 0.007 0.000 0.996 12 S CA 0.536 58.736 58.200 -0.000 0.000 0.942 12 S CB 0.476 63.674 63.200 -0.003 0.000 0.768 12 S HN 0.024 8.335 8.310 0.002 0.000 0.520 13 V N 4.477 124.402 119.914 0.018 0.000 2.406 13 V HA 0.242 4.410 4.120 0.079 0.000 0.272 13 V C -1.397 174.721 176.094 0.039 0.000 1.043 13 V CA -3.073 59.256 62.300 0.048 0.000 0.915 13 V CB -0.483 31.360 31.823 0.034 0.000 0.988 13 V HN -0.255 8.317 8.190 0.012 -0.375 0.466 14 P HA 0.218 4.634 4.420 -0.006 0.000 0.272 14 P C -0.224 177.085 177.300 0.016 0.000 1.230 14 P CA -0.899 62.200 63.100 -0.002 0.000 0.788 14 P CB 0.899 32.561 31.700 -0.063 0.000 0.949 15 D N -2.513 117.891 120.400 0.006 0.000 2.363 15 D HA -0.232 4.424 4.640 0.027 0.000 0.220 15 D C 0.126 176.435 176.300 0.015 0.000 0.994 15 D CA 2.164 56.174 54.000 0.018 0.000 0.890 15 D CB 0.086 40.897 40.800 0.019 0.000 0.906 15 D HN 0.306 8.675 8.370 -0.002 0.000 0.530 16 N N -2.258 116.436 118.700 -0.010 0.000 2.305 16 N HA 0.050 4.793 4.740 0.005 0.000 0.248 16 N C -1.156 174.309 175.510 -0.075 0.000 1.290 16 N CA -0.709 52.327 53.050 -0.022 0.000 0.873 16 N CB 1.171 39.647 38.487 -0.018 0.000 1.261 16 N HN -0.223 8.070 8.380 -0.023 0.073 0.504 17 H N 3.186 122.143 119.070 -0.188 0.000 3.125 17 H HA -0.026 4.416 4.556 -0.190 0.000 0.310 17 H C -1.189 173.877 175.328 -0.436 0.000 0.980 17 H CA -0.304 55.580 56.048 -0.273 0.000 1.422 17 H CB 1.247 30.834 29.762 -0.292 0.000 1.432 17 H HN -0.513 7.768 8.280 0.001 0.000 0.577 18 P HA 0.099 4.476 4.420 -0.071 0.000 0.240 18 P C -0.409 176.854 177.300 -0.062 0.000 1.190 18 P CA 0.596 63.652 63.100 -0.072 0.000 0.781 18 P CB 1.166 32.852 31.700 -0.022 0.000 0.931 19 T N -6.025 108.503 114.554 -0.043 0.000 3.115 19 T HA 0.078 4.502 4.350 0.123 0.000 0.256 19 T C -0.552 174.005 174.700 -0.237 0.000 0.970 19 T CA -0.065 62.013 62.100 -0.036 0.000 1.010 19 T CB 1.874 70.776 68.868 0.056 0.000 1.151 19 T HN -0.300 8.122 8.240 0.373 0.041 0.479 20 K N 4.172 124.183 120.400 -0.650 0.000 2.218 20 K HA 0.322 4.678 4.320 -0.257 -0.189 0.276 20 K C -0.326 175.857 176.600 -0.696 0.000 1.022 20 K CA -0.272 55.641 56.287 -0.624 0.000 0.946 20 K CB 0.416 32.382 32.500 -0.890 0.000 1.000 20 K HN -0.764 6.935 8.250 -0.919 0.000 0.468 21 F N 3.282 123.149 119.950 -0.139 0.000 2.562 21 F HA 0.156 4.651 4.527 -0.053 0.000 0.319 21 F C -0.897 174.873 175.800 -0.050 0.000 1.154 21 F CA -1.085 56.866 58.000 -0.081 0.000 0.931 21 F CB 3.794 42.733 39.000 -0.102 0.000 1.198 21 F HN 0.703 9.043 8.300 0.067 0.000 0.444 22 K N 5.572 126.050 120.400 0.129 0.000 2.416 22 K HA 0.056 4.548 4.320 0.078 -0.125 0.283 22 K C -0.649 176.037 176.600 0.143 0.000 1.037 22 K CA 0.912 57.262 56.287 0.105 0.000 0.995 22 K CB -0.068 32.482 32.500 0.083 0.000 0.938 22 K HN 0.573 8.893 8.250 0.116 0.000 0.475 23 V N -0.792 119.207 119.914 0.142 0.000 3.078 23 V HA 1.144 5.575 4.120 0.214 -0.182 0.311 23 V C -1.490 174.754 176.094 0.250 0.000 1.138 23 V CA -2.959 59.461 62.300 0.201 0.000 1.007 23 V CB 4.234 36.150 31.823 0.155 0.000 1.045 23 V HN 0.812 9.074 8.190 0.119 0.000 0.432 24 T N 3.697 118.442 114.554 0.317 0.000 2.965 24 T HA 0.354 5.035 4.350 0.269 -0.170 0.306 24 T C -1.271 173.604 174.700 0.292 0.000 0.991 24 T CA -0.655 61.608 62.100 0.271 0.000 1.001 24 T CB 1.717 70.682 68.868 0.163 0.000 0.984 24 T HN 0.070 8.514 8.240 0.340 0.000 0.446 25 N N 8.433 127.305 118.700 0.288 0.000 2.492 25 N HA 0.154 4.835 4.740 -0.368 -0.162 0.260 25 N C -1.494 173.949 175.510 -0.111 0.000 1.215 25 N CA 1.221 54.253 53.050 -0.030 0.000 0.923 25 N CB 1.378 39.898 38.487 0.054 0.000 1.092 25 N HN 0.420 8.995 8.380 0.325 0.000 0.448 26 V N -0.611 119.150 119.914 -0.256 0.000 3.001 26 V HA 0.986 5.151 4.120 -0.232 -0.184 0.314 26 V C -0.951 174.872 176.094 -0.452 0.000 1.099 26 V CA -3.468 58.669 62.300 -0.272 0.000 0.989 26 V CB 3.419 35.118 31.823 -0.206 0.000 1.040 26 V HN 0.223 8.171 8.190 -0.404 0.000 0.434 27 D N 0.544 120.558 120.400 -0.644 0.000 2.440 27 D HA -0.042 3.432 4.640 -1.945 0.000 0.269 27 D C 0.923 176.898 176.300 -0.543 0.000 1.249 27 D CA -1.236 52.079 54.000 -1.141 0.000 1.055 27 D CB 1.598 41.648 40.800 -1.250 0.000 1.104 27 D HN -0.453 7.635 8.370 -0.471 0.000 0.561 28 D N -3.146 117.034 120.400 -0.367 0.000 2.371 28 D HA -0.230 4.329 4.640 -0.135 0.000 0.221 28 D C -0.009 176.266 176.300 -0.041 0.000 0.986 28 D CA 2.176 56.120 54.000 -0.094 0.000 0.899 28 D CB -0.926 39.920 40.800 0.076 0.000 0.902 28 D HN 0.380 8.465 8.370 -0.475 0.000 0.530 29 E N -2.561 117.569 120.200 -0.116 0.000 2.481 29 E HA 0.009 4.334 4.350 -0.042 0.000 0.198 29 E C 0.682 177.222 176.600 -0.100 0.000 1.027 29 E CA -0.772 55.578 56.400 -0.083 0.000 0.900 29 E CB 0.264 29.916 29.700 -0.080 0.000 0.993 29 E HN -0.849 7.493 8.360 -0.211 -0.110 0.482 30 G N -0.138 108.576 108.800 -0.144 0.000 2.143 30 G HA2 -0.331 3.538 3.960 -0.152 0.000 0.248 30 G HA3 -0.331 3.575 3.960 -0.091 0.000 0.248 30 G C 0.027 174.854 174.900 -0.121 0.000 0.991 30 G CA 0.400 45.423 45.100 -0.128 0.000 0.689 30 G HN -0.265 7.765 8.290 -0.195 0.143 0.522 31 V N 1.806 121.630 119.914 -0.150 0.000 2.555 31 V HA -0.119 3.952 4.120 -0.081 0.000 0.286 31 V C 0.025 176.047 176.094 -0.120 0.000 1.044 31 V CA -0.088 62.140 62.300 -0.119 0.000 1.026 31 V CB 0.189 31.939 31.823 -0.122 0.000 0.981 31 V HN 0.061 8.523 8.190 -0.198 -0.390 0.480 32 E N 7.272 127.434 120.200 -0.063 0.000 2.328 32 E HA -0.198 4.258 4.350 -0.031 -0.125 0.265 32 E C -0.456 176.129 176.600 -0.025 0.000 1.057 32 E CA 1.232 57.614 56.400 -0.029 0.000 0.916 32 E CB -0.193 29.511 29.700 0.007 0.000 0.993 32 E HN 0.409 8.741 8.360 -0.047 0.000 0.446 33 L N 5.291 126.503 121.223 -0.018 0.000 2.262 33 L HA 0.231 4.565 4.340 -0.010 0.000 0.197 33 L C 0.619 177.525 176.870 0.061 0.000 1.073 33 L CA 0.945 55.788 54.840 0.004 0.000 0.800 33 L CB 1.021 43.074 42.059 -0.009 0.000 0.987 33 L HN 0.702 8.918 8.230 -0.024 0.000 0.470 34 G N -3.201 105.664 108.800 0.108 0.000 2.742 34 G HA2 0.267 4.317 3.960 0.149 0.000 0.296 34 G HA3 0.267 4.347 3.960 0.201 0.000 0.296 34 G C -2.676 172.357 174.900 0.223 0.000 1.436 34 G CA -0.101 45.103 45.100 0.173 0.000 0.928 34 G HN -0.797 7.555 8.290 0.104 0.000 0.520 35 S N 0.220 116.072 115.700 0.253 0.000 2.616 35 S HA 0.859 5.607 4.470 0.204 -0.156 0.277 35 S C -0.196 174.500 174.600 0.159 0.000 1.234 35 S CA -1.180 57.147 58.200 0.212 0.000 1.028 35 S CB 1.912 65.218 63.200 0.177 0.000 0.988 35 S HN 0.119 8.603 8.310 0.289 0.000 0.522 36 G N -1.158 107.710 108.800 0.112 0.000 2.600 36 G HA2 0.520 4.481 3.960 -0.064 0.000 0.293 36 G HA3 0.520 4.522 3.960 0.071 0.000 0.293 36 G C -3.223 171.707 174.900 0.051 0.000 1.408 36 G CA 0.388 45.512 45.100 0.040 0.000 0.782 36 G HN 0.363 8.738 8.290 0.142 0.000 0.482 37 V N 0.052 119.992 119.914 0.043 0.000 2.376 37 V HA 0.533 4.845 4.120 0.052 -0.160 0.287 37 V C -1.601 174.541 176.094 0.081 0.000 1.015 37 V CA -1.482 60.851 62.300 0.055 0.000 0.834 37 V CB 2.355 34.189 31.823 0.019 0.000 1.001 37 V HN 0.691 8.906 8.190 0.042 0.000 0.428 38 M N 8.913 128.550 119.600 0.061 0.000 2.217 38 M HA 0.154 4.756 4.480 0.006 -0.119 0.354 38 M C -2.047 174.314 176.300 0.102 0.000 1.225 38 M CA -0.617 54.710 55.300 0.046 0.000 1.137 38 M CB 1.540 34.139 32.600 -0.001 0.000 1.576 38 M HN 0.881 9.216 8.290 0.075 0.000 0.461 39 E N 6.328 126.571 120.200 0.071 0.000 2.272 39 E HA 0.541 5.104 4.350 0.102 -0.151 0.269 39 E C -2.488 174.152 176.600 0.067 0.000 0.877 39 E CA -1.509 54.943 56.400 0.086 0.000 0.755 39 E CB 4.178 33.958 29.700 0.132 0.000 1.192 39 E HN 0.933 9.204 8.360 0.017 0.100 0.422 40 L N 6.525 127.808 121.223 0.099 0.000 2.415 40 L HA 0.460 4.888 4.340 0.146 0.000 0.268 40 L C -0.817 176.128 176.870 0.126 0.000 0.984 40 L CA -0.627 54.291 54.840 0.129 0.000 0.853 40 L CB 2.250 44.375 42.059 0.110 0.000 1.215 40 L HN 0.453 8.746 8.230 0.104 0.000 0.419 41 T N 1.030 115.654 114.554 0.116 0.000 2.937 41 T HA 0.375 4.772 4.350 0.077 0.000 0.283 41 T C 0.589 175.378 174.700 0.147 0.000 1.012 41 T CA -2.386 59.764 62.100 0.083 0.000 0.997 41 T CB 2.843 71.722 68.868 0.017 0.000 1.136 41 T HN 0.246 8.540 8.240 0.091 0.000 0.551 42 Q N -0.994 118.868 119.800 0.103 0.000 2.515 42 Q HA -0.026 4.421 4.340 0.177 0.000 0.212 42 Q C 0.702 176.770 176.000 0.113 0.000 0.970 42 Q CA 1.885 57.762 55.803 0.124 0.000 0.941 42 Q CB -0.648 28.132 28.738 0.071 0.000 0.998 42 Q HN 0.508 8.818 8.270 0.066 0.000 0.518 43 S N -2.704 113.011 115.700 0.024 0.000 2.566 43 S HA -0.007 4.453 4.470 -0.016 0.000 0.234 43 S C -0.941 173.479 174.600 -0.299 0.000 1.075 43 S CA 1.352 59.511 58.200 -0.069 0.000 0.926 43 S CB 2.088 65.243 63.200 -0.076 0.000 0.811 43 S HN -0.378 7.855 8.310 0.009 0.082 0.518 44 E N -3.240 116.647 120.200 -0.522 0.000 2.432 44 E HA 0.194 3.397 4.350 -1.912 0.000 0.279 44 E C -2.866 173.280 176.600 -0.756 0.000 1.099 44 E CA -1.027 54.778 56.400 -0.992 0.000 0.859 44 E CB 1.929 31.325 29.700 -0.507 0.000 1.402 44 E HN -0.411 7.773 8.360 -0.292 0.000 0.451 45 L N 0.140 120.997 121.223 -0.610 0.000 2.349 45 L HA 0.035 4.392 4.340 0.029 0.000 0.275 45 L C -1.792 175.037 176.870 -0.069 0.000 1.115 45 L CA 0.147 54.940 54.840 -0.078 0.000 0.820 45 L CB 1.313 43.423 42.059 0.085 0.000 1.135 45 L HN 0.188 7.990 8.230 -0.713 0.000 0.445 46 V N 3.147 123.024 119.914 -0.062 0.000 3.007 46 V HA 0.714 4.810 4.120 -0.272 -0.139 0.311 46 V C -2.071 173.906 176.094 -0.195 0.000 1.120 46 V CA -1.873 60.306 62.300 -0.202 0.000 0.980 46 V CB 4.396 36.066 31.823 -0.253 0.000 1.033 46 V HN 1.027 9.207 8.190 -0.016 0.000 0.429 47 L N 3.624 124.645 121.223 -0.336 0.000 2.491 47 L HA 0.470 4.860 4.340 -0.152 -0.141 0.267 47 L C -2.247 174.415 176.870 -0.347 0.000 0.971 47 L CA -0.772 53.931 54.840 -0.229 0.000 0.857 47 L CB 2.942 44.995 42.059 -0.010 0.000 1.226 47 L HN 0.723 8.691 8.230 -0.437 0.000 0.408 48 H N 6.317 125.347 119.070 -0.067 0.000 2.620 48 H HA 0.329 4.831 4.556 -0.089 0.000 0.313 48 H C -1.143 174.122 175.328 -0.105 0.000 1.075 48 H CA 0.954 56.951 56.048 -0.085 0.000 1.397 48 H CB 1.567 31.277 29.762 -0.085 0.000 1.446 48 H HN 0.506 8.733 8.280 -0.088 0.000 0.493 49 L N 3.067 124.274 121.223 -0.027 0.000 2.778 49 L HA 0.288 4.470 4.340 -0.264 0.000 0.246 49 L C 0.276 176.975 176.870 -0.285 0.000 1.820 49 L CA -1.216 53.526 54.840 -0.165 0.000 1.986 49 L CB 1.825 43.870 42.059 -0.023 0.000 2.298 49 L HN 0.339 8.572 8.230 0.005 0.000 0.580 50 H N 0.490 119.594 119.070 0.056 0.000 3.128 50 H HA 0.143 4.724 4.556 0.041 0.000 0.154 50 H C 0.165 175.512 175.328 0.032 0.000 1.515 50 H CA 0.397 56.470 56.048 0.043 0.000 1.628 50 H CB 0.248 30.035 29.762 0.042 0.000 1.253 50 H HN -0.072 8.205 8.280 -0.006 0.000 0.829 51 R N -0.609 119.993 120.500 0.170 0.000 2.189 51 R HA -0.061 4.318 4.340 0.065 0.000 0.218 51 R C 0.034 176.374 176.300 0.066 0.000 1.074 51 R CA 0.156 56.309 56.100 0.087 0.000 0.991 51 R CB -0.237 30.103 30.300 0.068 0.000 0.883 51 R HN 0.149 8.555 8.270 0.228 0.000 0.457 52 R N 0.396 120.947 120.500 0.085 0.000 2.522 52 R HA -0.073 4.291 4.340 0.039 0.000 0.284 52 R C -0.405 175.911 176.300 0.027 0.000 1.032 52 R CA -0.311 55.822 56.100 0.056 0.000 1.049 52 R CB 0.235 30.583 30.300 0.080 0.000 0.956 52 R HN -0.330 7.986 8.270 0.133 0.034 0.422 53 E N 3.166 123.366 120.200 -0.000 0.000 2.437 53 E HA -0.189 4.152 4.350 -0.015 0.000 0.263 53 E C -0.906 175.655 176.600 -0.066 0.000 1.030 53 E CA 0.291 56.673 56.400 -0.029 0.000 0.934 53 E CB 0.378 30.053 29.700 -0.042 0.000 0.943 53 E HN 0.038 8.399 8.360 0.001 0.000 0.444 54 A N 2.984 125.752 122.820 -0.087 0.000 2.483 54 A HA -0.075 4.238 4.320 -0.154 -0.086 0.238 54 A C -0.638 176.785 177.584 -0.269 0.000 1.070 54 A CA 0.169 52.103 52.037 -0.172 0.000 0.770 54 A CB 1.023 19.908 19.000 -0.193 0.000 1.008 54 A HN 0.375 8.492 8.150 -0.055 0.000 0.497 55 V N 1.749 121.434 119.914 -0.383 0.000 2.459 55 V HA 0.271 4.066 4.120 -0.541 0.000 0.295 55 V C -1.237 174.350 176.094 -0.845 0.000 1.029 55 V CA -0.885 61.042 62.300 -0.621 0.000 0.874 55 V CB 1.425 32.841 31.823 -0.680 0.000 0.985 55 V HN 0.335 8.313 8.190 -0.354 0.000 0.438 56 R N 4.688 124.643 120.500 -0.909 0.000 2.686 56 R HA 0.527 4.711 4.340 -0.526 -0.159 0.283 56 R C -1.500 174.382 176.300 -0.698 0.000 0.978 56 R CA -0.955 54.750 56.100 -0.658 0.000 0.897 56 R CB 3.315 33.384 30.300 -0.385 0.000 1.192 56 R HN 0.352 8.130 8.270 -0.820 0.000 0.457 57 W N 1.337 122.532 121.300 -0.175 0.000 2.687 57 W HA 0.448 5.048 4.660 -0.101 0.000 0.328 57 W C -2.700 173.671 176.519 -0.247 0.000 1.012 57 W CA -2.766 54.489 57.345 -0.149 0.000 1.262 57 W CB 2.296 31.701 29.460 -0.093 0.000 1.331 57 W HN 0.766 8.799 8.180 -0.063 0.109 0.433 58 P HA 0.183 4.378 4.420 -0.376 0.000 0.271 58 P C 0.080 177.305 177.300 -0.125 0.000 1.216 58 P CA -0.691 62.291 63.100 -0.197 0.000 0.776 58 P CB 1.034 32.645 31.700 -0.149 0.000 0.881 59 Y N 1.850 122.082 120.300 -0.114 0.000 2.333 59 Y HA -0.319 4.171 4.550 -0.100 0.000 0.290 59 Y C 2.195 177.880 175.900 -0.357 0.000 1.144 59 Y CA 2.344 60.365 58.100 -0.131 0.000 1.228 59 Y CB -1.002 37.450 38.460 -0.013 0.000 0.985 59 Y HN 0.419 8.422 8.280 -0.462 0.000 0.542 60 L N -5.304 115.548 121.223 -0.617 0.000 2.291 60 L HA -0.056 3.111 4.340 -1.955 0.000 0.214 60 L C 0.243 176.910 176.870 -0.338 0.000 1.120 60 L CA 2.252 56.445 54.840 -1.079 0.000 0.799 60 L CB -1.142 40.282 42.059 -1.059 0.000 0.925 60 L HN -0.112 7.837 8.230 -0.423 0.027 0.446 61 C N -2.343 116.880 119.300 -0.128 0.000 2.791 61 C HA 0.048 4.522 4.460 0.023 0.000 0.270 61 C C -1.230 173.825 174.990 0.108 0.000 1.257 61 C CA -0.192 58.838 59.018 0.021 0.000 1.699 61 C CB 0.253 28.028 27.740 0.060 0.000 1.904 61 C HN -0.447 7.554 8.230 -0.131 0.151 0.603 62 L N 1.392 122.689 121.223 0.123 0.000 2.302 62 L HA 0.396 5.067 4.340 0.226 -0.195 0.285 62 L C -0.187 176.840 176.870 0.262 0.000 1.090 62 L CA -0.879 54.087 54.840 0.210 0.000 0.866 62 L CB -0.880 41.296 42.059 0.196 0.000 1.244 62 L HN -0.663 7.425 8.230 0.064 0.180 0.435 63 R N 4.096 124.733 120.500 0.229 0.000 2.090 63 R HA -0.162 4.323 4.340 0.241 0.000 0.228 63 R C -0.457 175.992 176.300 0.247 0.000 1.110 63 R CA 2.586 58.822 56.100 0.226 0.000 0.973 63 R CB 1.223 31.623 30.300 0.166 0.000 0.869 63 R HN -0.012 8.381 8.270 0.204 0.000 0.440 64 R N -6.346 114.262 120.500 0.180 0.000 2.680 64 R HA 0.816 5.182 4.340 -0.224 -0.160 0.269 64 R C -2.429 173.919 176.300 0.081 0.000 1.026 64 R CA -1.360 54.698 56.100 -0.071 0.000 0.889 64 R CB 3.509 33.638 30.300 -0.284 0.000 1.241 64 R HN -0.913 7.483 8.270 0.211 0.000 0.463 65 Y N -2.730 117.563 120.300 -0.012 0.000 2.592 65 Y HA 0.739 5.632 4.550 0.388 -0.110 0.334 65 Y C -2.596 173.558 175.900 0.423 0.000 1.136 65 Y CA -1.453 56.798 58.100 0.252 0.000 1.042 65 Y CB 2.926 41.517 38.460 0.217 0.000 1.325 65 Y HN 0.753 8.604 8.280 -0.715 0.000 0.457 66 G N -1.802 107.457 108.800 0.765 0.000 2.600 66 G HA2 0.613 4.939 3.960 0.612 0.000 0.293 66 G HA3 0.613 5.091 3.960 0.616 -0.149 0.293 66 G C -3.452 171.750 174.900 0.503 0.000 1.408 66 G CA -0.103 45.376 45.100 0.630 0.000 0.782 66 G HN 0.707 9.415 8.290 0.697 0.000 0.482 67 Y N -4.377 115.902 120.300 -0.035 0.000 2.641 67 Y HA 0.476 5.182 4.550 0.075 -0.111 0.333 67 Y C -3.292 172.547 175.900 -0.102 0.000 1.174 67 Y CA -1.205 56.875 58.100 -0.033 0.000 1.057 67 Y CB 2.322 40.769 38.460 -0.022 0.000 1.322 67 Y HN -0.386 7.895 8.280 0.000 0.000 0.457 68 D N -0.702 119.571 120.400 -0.211 0.000 2.714 68 D HA 0.337 4.671 4.640 -0.510 0.000 0.278 68 D C 1.030 177.283 176.300 -0.080 0.000 1.102 68 D CA -2.252 51.582 54.000 -0.277 0.000 1.108 68 D CB 3.457 44.162 40.800 -0.159 0.000 1.444 68 D HN 0.539 8.850 8.370 0.082 0.109 0.568 69 S N -0.933 114.729 115.700 -0.064 0.000 2.469 69 S HA -0.186 4.319 4.470 0.059 0.000 0.238 69 S C -0.456 174.183 174.600 0.066 0.000 0.998 69 S CA 3.189 61.401 58.200 0.019 0.000 0.957 69 S CB 0.118 63.315 63.200 -0.004 0.000 0.764 69 S HN 0.456 8.702 8.310 -0.106 0.000 0.514 70 N N -2.958 115.779 118.700 0.062 0.000 2.217 70 N HA 0.212 5.143 4.740 0.098 -0.133 0.239 70 N C -2.101 173.471 175.510 0.105 0.000 1.330 70 N CA -0.173 52.926 53.050 0.080 0.000 0.838 70 N CB 2.324 40.843 38.487 0.053 0.000 1.287 70 N HN -0.020 8.335 8.380 0.033 0.045 0.498 71 L N -0.425 120.874 121.223 0.126 0.000 2.445 71 L HA 0.582 5.190 4.340 0.171 -0.165 0.262 71 L C -2.921 174.110 176.870 0.269 0.000 0.974 71 L CA 0.125 55.051 54.840 0.143 0.000 0.822 71 L CB 4.413 46.487 42.059 0.026 0.000 1.339 71 L HN -0.674 7.521 8.230 0.125 0.110 0.409 72 F N 7.044 127.084 119.950 0.150 0.000 2.518 72 F HA 0.664 5.348 4.527 0.261 0.000 0.323 72 F C -2.821 173.122 175.800 0.239 0.000 1.129 72 F CA -1.894 56.249 58.000 0.238 0.000 0.920 72 F CB 3.543 42.697 39.000 0.257 0.000 1.160 72 F HN 1.019 9.546 8.300 0.378 0.000 0.440 73 S N 6.725 122.191 115.700 -0.389 0.000 2.546 73 S HA 0.987 5.330 4.470 -0.524 -0.187 0.274 73 S C -2.154 172.338 174.600 -0.179 0.000 1.121 73 S CA -1.522 56.388 58.200 -0.484 0.000 0.887 73 S CB 2.734 65.495 63.200 -0.733 0.000 1.094 73 S HN 0.499 8.696 8.310 -0.189 0.000 0.474 74 F N -1.135 118.757 119.950 -0.097 0.000 2.668 74 F HA 0.521 5.276 4.527 0.379 0.000 0.309 74 F C -3.152 172.755 175.800 0.179 0.000 1.117 74 F CA -1.557 56.524 58.000 0.135 0.000 0.951 74 F CB 2.929 41.900 39.000 -0.049 0.000 1.323 74 F HN 0.689 8.530 8.300 -0.766 0.000 0.451 75 E N 1.777 122.207 120.200 0.383 0.000 2.133 75 E HA 0.566 5.185 4.350 0.139 -0.186 0.274 75 E C -1.160 175.616 176.600 0.295 0.000 0.930 75 E CA -1.976 54.564 56.400 0.234 0.000 0.770 75 E CB 2.768 32.546 29.700 0.131 0.000 1.104 75 E HN 0.459 9.077 8.360 0.431 0.000 0.403 76 S N 7.748 123.634 115.700 0.312 0.000 2.451 76 S HA 0.616 5.402 4.470 0.271 -0.153 0.301 76 S C -0.270 174.490 174.600 0.266 0.000 1.116 76 S CA -0.713 57.674 58.200 0.312 0.000 1.093 76 S CB 2.486 65.897 63.200 0.352 0.000 1.017 76 S HN 0.607 9.097 8.310 0.301 0.000 0.482 77 G N 1.892 110.818 108.800 0.210 0.000 2.653 77 G HA2 0.055 4.097 3.960 0.136 0.000 0.265 77 G HA3 0.055 4.092 3.960 0.127 0.000 0.265 77 G C -1.106 173.890 174.900 0.160 0.000 1.237 77 G CA -1.189 44.005 45.100 0.156 0.000 0.946 77 G HN 0.637 9.048 8.290 0.200 0.000 0.522 78 R N -1.676 118.892 120.500 0.115 0.000 2.386 78 R HA -0.108 4.303 4.340 0.117 0.000 0.216 78 R C -0.160 176.191 176.300 0.085 0.000 1.119 78 R CA 1.289 57.448 56.100 0.099 0.000 1.158 78 R CB -1.081 29.261 30.300 0.070 0.000 1.057 78 R HN 0.437 8.764 8.270 0.096 0.000 0.489 79 R N -0.907 119.649 120.500 0.093 0.000 2.596 79 R HA 0.177 4.546 4.340 0.048 0.000 0.369 79 R C -0.266 176.072 176.300 0.063 0.000 1.042 79 R CA -0.406 55.732 56.100 0.063 0.000 1.120 79 R CB 0.663 30.991 30.300 0.046 0.000 1.353 79 R HN 0.105 8.318 8.270 0.120 0.128 0.564 80 C N -2.237 117.123 119.300 0.100 0.000 2.913 80 C HA 0.425 4.895 4.460 0.017 0.000 0.322 80 C C 0.255 175.273 174.990 0.047 0.000 1.292 80 C CA -3.128 55.939 59.018 0.081 0.000 1.649 80 C CB 3.605 31.474 27.740 0.215 0.000 2.139 80 C HN -0.524 7.783 8.230 0.130 0.000 0.475 81 Q N 1.996 121.763 119.800 -0.055 0.000 2.170 81 Q HA -0.243 4.070 4.340 -0.045 0.000 0.203 81 Q C 0.102 176.094 176.000 -0.012 0.000 0.976 81 Q CA 2.852 58.609 55.803 -0.077 0.000 0.858 81 Q CB -0.068 28.557 28.738 -0.188 0.000 0.907 81 Q HN 0.930 9.119 8.270 -0.135 0.000 0.433 82 T N -6.330 108.254 114.554 0.050 0.000 3.129 82 T HA 0.046 4.472 4.350 0.127 0.000 0.251 82 T C 0.151 175.023 174.700 0.286 0.000 1.117 82 T CA 0.057 62.264 62.100 0.179 0.000 1.034 82 T CB 0.339 69.323 68.868 0.194 0.000 0.968 82 T HN -0.329 7.910 8.240 0.034 0.022 0.526 83 G N 1.474 110.412 108.800 0.229 0.000 2.796 83 G HA2 -0.439 3.615 3.960 0.156 0.000 0.226 83 G HA3 -0.439 3.625 3.960 0.173 0.000 0.226 83 G C -2.399 172.676 174.900 0.292 0.000 1.381 83 G CA -0.464 44.762 45.100 0.210 0.000 0.867 83 G HN -0.745 7.476 8.290 0.179 0.177 0.552 84 Q N 2.173 122.090 119.800 0.195 0.000 2.313 84 Q HA -0.094 4.609 4.340 0.234 -0.223 0.266 84 Q C 0.102 176.171 176.000 0.116 0.000 0.989 84 Q CA 0.752 56.660 55.803 0.174 0.000 0.890 84 Q CB 0.969 29.766 28.738 0.097 0.000 1.200 84 Q HN 0.007 8.360 8.270 0.137 0.000 0.396 85 G N 3.330 112.171 108.800 0.068 0.000 2.368 85 G HA2 0.277 4.078 3.960 -0.266 0.000 0.293 85 G HA3 0.277 3.854 3.960 -0.639 0.000 0.293 85 G C -3.097 171.515 174.900 -0.479 0.000 1.467 85 G CA 0.378 45.280 45.100 -0.330 0.000 0.804 85 G HN 0.254 8.656 8.290 0.187 0.000 0.535 86 I N 0.299 120.488 120.570 -0.636 0.000 2.321 86 I HA 0.597 4.780 4.170 -0.308 -0.198 0.291 86 I C -1.364 174.215 176.117 -0.897 0.000 0.998 86 I CA -0.745 60.245 61.300 -0.517 0.000 1.227 86 I CB 1.293 39.151 38.000 -0.236 0.000 1.368 86 I HN 0.273 8.107 8.210 -0.627 0.000 0.466 87 F N 7.300 126.897 119.950 -0.589 0.000 2.507 87 F HA 0.560 4.772 4.527 -0.525 0.000 0.325 87 F C -1.474 173.773 175.800 -0.923 0.000 1.116 87 F CA -1.978 55.577 58.000 -0.742 0.000 0.930 87 F CB 3.447 41.978 39.000 -0.781 0.000 1.146 87 F HN 0.656 8.589 8.300 -0.611 0.000 0.447 88 A N 1.395 123.758 122.820 -0.762 0.000 2.449 88 A HA 0.927 5.196 4.320 -0.390 -0.184 0.302 88 A C -2.422 174.704 177.584 -0.764 0.000 1.048 88 A CA -1.458 50.217 52.037 -0.603 0.000 0.708 88 A CB 3.568 22.294 19.000 -0.456 0.000 1.274 88 A HN 0.685 8.407 8.150 -0.714 0.000 0.410 89 F N -0.438 119.517 119.950 0.008 0.000 2.581 89 F HA 0.538 5.291 4.527 0.083 -0.177 0.311 89 F C -0.819 175.056 175.800 0.124 0.000 1.113 89 F CA -1.367 56.702 58.000 0.115 0.000 0.935 89 F CB 4.826 43.972 39.000 0.244 0.000 1.232 89 F HN 0.843 9.267 8.300 0.207 0.000 0.445 90 K N 2.177 122.724 120.400 0.244 0.000 2.298 90 K HA 0.328 4.905 4.320 0.157 -0.162 0.280 90 K C -0.707 176.021 176.600 0.213 0.000 1.032 90 K CA 0.575 56.970 56.287 0.180 0.000 0.958 90 K CB 1.003 33.568 32.500 0.108 0.000 0.978 90 K HN 0.757 9.042 8.250 0.226 0.101 0.472 91 C N 3.179 122.587 119.300 0.180 0.000 3.094 91 C HA 0.206 4.756 4.460 0.149 0.000 0.414 91 C C -0.148 174.919 174.990 0.128 0.000 0.993 91 C CA -0.189 58.922 59.018 0.156 0.000 1.217 91 C CB 1.710 29.541 27.740 0.151 0.000 1.603 91 C HN 0.657 8.866 8.230 0.161 0.118 0.564 92 S N 7.909 123.678 115.700 0.115 0.000 2.474 92 S HA -0.105 4.421 4.470 0.094 0.000 0.235 92 S C 0.618 175.282 174.600 0.107 0.000 0.997 92 S CA 2.075 60.336 58.200 0.101 0.000 0.949 92 S CB -0.411 62.843 63.200 0.089 0.000 0.766 92 S HN 0.750 9.130 8.310 0.117 0.000 0.517 93 R N -0.470 120.100 120.500 0.117 0.000 2.507 93 R HA 0.231 4.632 4.340 0.101 0.000 0.298 93 R C 0.312 176.587 176.300 -0.042 0.000 0.999 93 R CA -1.011 55.150 56.100 0.102 0.000 1.082 93 R CB -0.082 30.377 30.300 0.265 0.000 1.246 93 R HN -0.768 7.529 8.270 0.130 0.051 0.553 94 A N 0.687 123.513 122.820 0.010 0.000 1.986 94 A HA -0.358 3.861 4.320 -0.169 0.000 0.220 94 A C 0.917 178.474 177.584 -0.045 0.000 1.171 94 A CA 3.579 55.621 52.037 0.009 0.000 0.640 94 A CB -0.726 18.421 19.000 0.246 0.000 0.811 94 A HN -0.420 7.708 8.150 0.084 0.072 0.451 95 E N -2.316 117.873 120.200 -0.018 0.000 2.110 95 E HA -0.409 3.426 4.350 -0.859 0.000 0.193 95 E C 1.958 178.420 176.600 -0.230 0.000 0.988 95 E CA 3.214 59.454 56.400 -0.266 0.000 0.804 95 E CB -0.416 29.272 29.700 -0.020 0.000 0.745 95 E HN 0.398 8.796 8.360 0.091 0.016 0.458 96 E N -1.177 118.909 120.200 -0.190 0.000 2.152 96 E HA -0.227 4.057 4.350 -0.109 0.000 0.192 96 E C 2.657 178.980 176.600 -0.463 0.000 0.983 96 E CA 2.499 58.779 56.400 -0.200 0.000 0.818 96 E CB -0.030 29.666 29.700 -0.007 0.000 0.758 96 E HN -0.346 7.818 8.360 -0.151 0.105 0.467 97 I N 0.322 120.408 120.570 -0.806 0.000 2.179 97 I HA -0.503 3.040 4.170 -1.045 0.000 0.242 97 I C 1.506 177.284 176.117 -0.566 0.000 1.088 97 I CA 4.260 64.955 61.300 -1.008 0.000 1.357 97 I CB -0.186 36.921 38.000 -1.488 0.000 1.051 97 I HN -0.637 7.054 8.210 -0.730 0.081 0.409 98 F N 0.686 120.363 119.950 -0.456 0.000 2.134 98 F HA -0.506 4.116 4.527 0.158 0.000 0.299 98 F C 1.182 176.875 175.800 -0.179 0.000 1.097 98 F CA 4.320 62.241 58.000 -0.132 0.000 1.264 98 F CB 0.254 39.108 39.000 -0.244 0.000 1.001 98 F HN 0.140 8.317 8.300 -0.204 0.000 0.479 99 N N -0.799 117.801 118.700 -0.167 0.000 2.142 99 N HA -0.294 4.290 4.740 -0.260 0.000 0.186 99 N C 2.295 177.669 175.510 -0.226 0.000 1.023 99 N CA 3.127 56.062 53.050 -0.192 0.000 0.852 99 N CB -0.208 38.236 38.487 -0.072 0.000 0.998 99 N HN -0.194 8.133 8.380 -0.089 0.000 0.424 100 L N 0.541 121.634 121.223 -0.217 0.000 2.056 100 L HA -0.200 4.063 4.340 -0.129 0.000 0.207 100 L C 1.537 178.241 176.870 -0.276 0.000 1.078 100 L CA 2.811 57.541 54.840 -0.183 0.000 0.749 100 L CB -0.249 41.742 42.059 -0.113 0.000 0.901 100 L HN -0.033 8.057 8.230 -0.233 0.000 0.433 101 L N -1.059 119.939 121.223 -0.376 0.000 1.971 101 L HA -0.445 3.554 4.340 -0.569 0.000 0.215 101 L C 1.153 177.624 176.870 -0.666 0.000 1.072 101 L CA 3.677 58.188 54.840 -0.548 0.000 0.758 101 L CB -0.443 41.312 42.059 -0.507 0.000 0.889 101 L HN 0.263 8.276 8.230 -0.361 0.000 0.433 102 Q N -3.268 116.187 119.800 -0.575 0.000 2.224 102 Q HA -0.380 3.690 4.340 -0.450 0.000 0.203 102 Q C 2.306 178.135 176.000 -0.286 0.000 0.970 102 Q CA 2.753 58.307 55.803 -0.415 0.000 0.865 102 Q CB -0.761 27.798 28.738 -0.298 0.000 0.922 102 Q HN -0.361 7.561 8.270 -0.580 0.000 0.445 103 D N 1.370 121.618 120.400 -0.254 0.000 2.117 103 D HA -0.196 4.366 4.640 -0.129 0.000 0.198 103 D C 2.251 178.455 176.300 -0.161 0.000 0.982 103 D CA 3.075 56.976 54.000 -0.165 0.000 0.828 103 D CB 0.165 40.893 40.800 -0.119 0.000 0.967 103 D HN -0.489 7.701 8.370 -0.278 0.013 0.464 104 L N -3.146 117.941 121.223 -0.227 0.000 2.240 104 L HA -0.104 4.201 4.340 -0.057 0.000 0.211 104 L C 1.865 178.634 176.870 -0.168 0.000 1.106 104 L CA 2.332 57.078 54.840 -0.158 0.000 0.793 104 L CB 0.206 42.195 42.059 -0.117 0.000 0.927 104 L HN -0.278 7.776 8.230 -0.293 0.000 0.446 105 M N -5.170 114.208 119.600 -0.370 0.000 2.447 105 M HA -0.035 4.493 4.480 0.081 0.000 0.264 105 M C 1.377 177.629 176.300 -0.080 0.000 1.095 105 M CA 2.454 57.659 55.300 -0.159 0.000 1.125 105 M CB 0.735 33.177 32.600 -0.263 0.000 1.389 105 M HN -0.657 7.309 8.290 -0.540 0.000 0.459 106 Q N -1.521 118.209 119.800 -0.117 0.000 2.424 106 Q HA -0.013 4.260 4.340 -0.113 0.000 0.204 106 Q C 1.091 177.054 176.000 -0.061 0.000 0.933 106 Q CA 1.937 57.684 55.803 -0.093 0.000 0.929 106 Q CB 0.060 28.748 28.738 -0.084 0.000 1.037 106 Q HN -0.312 7.862 8.270 -0.159 0.000 0.511 107 C N -1.582 117.693 119.300 -0.041 0.000 2.432 107 C HA -0.196 4.252 4.460 -0.019 0.000 0.282 107 C C -0.061 174.933 174.990 0.005 0.000 1.388 107 C CA 1.554 60.564 59.018 -0.013 0.000 1.777 107 C CB -0.201 27.539 27.740 0.000 0.000 1.882 107 C HN -0.470 7.728 8.230 -0.055 0.000 0.520 108 N N 0.220 118.930 118.700 0.017 0.000 2.525 108 N HA -0.077 4.689 4.740 0.042 0.000 0.271 108 N C -0.627 174.871 175.510 -0.019 0.000 1.194 108 N CA 0.566 53.634 53.050 0.029 0.000 0.964 108 N CB 0.996 39.541 38.487 0.097 0.000 1.126 108 N HN -0.743 7.603 8.380 0.012 0.042 0.452 109 S N 1.870 117.567 115.700 -0.006 0.000 2.503 109 S HA -0.077 4.376 4.470 -0.028 0.000 0.317 109 S C -0.875 173.698 174.600 -0.045 0.000 1.162 109 S CA 0.816 59.004 58.200 -0.021 0.000 1.124 109 S CB -0.539 62.659 63.200 -0.003 0.000 1.207 109 S HN 0.173 8.493 8.310 0.017 0.000 0.538 110 I N 5.349 125.869 120.570 -0.083 0.000 2.619 110 I HA 0.040 4.152 4.170 -0.096 0.000 0.292 110 I C -1.067 174.996 176.117 -0.090 0.000 1.100 110 I CA -1.033 60.193 61.300 -0.124 0.000 1.043 110 I CB 2.686 40.522 38.000 -0.274 0.000 1.239 110 I HN -0.462 7.700 8.210 -0.080 0.000 0.420 111 N N 7.221 125.881 118.700 -0.067 0.000 2.520 111 N HA 0.100 4.816 4.740 -0.040 0.000 0.273 111 N C -1.305 174.175 175.510 -0.050 0.000 1.155 111 N CA 0.234 53.257 53.050 -0.046 0.000 0.967 111 N CB 0.442 38.912 38.487 -0.028 0.000 1.092 111 N HN 0.124 8.466 8.380 -0.064 0.000 0.457 112 V N 1.578 121.470 119.914 -0.038 0.000 3.000 112 V HA 0.281 4.384 4.120 -0.027 0.000 0.300 112 V C -1.961 174.123 176.094 -0.017 0.000 1.251 112 V CA -0.288 61.993 62.300 -0.030 0.000 0.972 112 V CB 1.763 33.563 31.823 -0.039 0.000 1.065 112 V HN 0.079 8.250 8.190 -0.032 0.000 0.431 113 M N 6.218 125.812 119.600 -0.010 0.000 2.721 113 M HA 0.392 4.869 4.480 -0.004 0.000 0.271 113 M C -1.721 174.579 176.300 0.001 0.000 1.259 113 M CA -0.907 54.390 55.300 -0.005 0.000 0.835 113 M CB 1.554 34.150 32.600 -0.007 0.000 1.689 113 M HN -0.127 8.158 8.290 -0.009 0.000 0.470 114 E N -0.005 120.196 120.200 0.003 0.000 2.301 114 E HA 0.176 4.534 4.350 0.013 0.000 0.275 114 E C -1.232 175.369 176.600 0.001 0.000 1.030 114 E CA -0.064 56.340 56.400 0.007 0.000 0.852 114 E CB 0.358 30.064 29.700 0.010 0.000 1.060 114 E HN 0.156 8.516 8.360 0.001 0.000 0.401 115 E N 2.606 122.807 120.200 0.002 0.000 2.392 115 E HA 0.224 4.569 4.350 -0.008 0.000 0.279 115 E C -2.369 174.228 176.600 -0.005 0.000 0.964 115 E CA -2.247 54.148 56.400 -0.008 0.000 0.777 115 E CB 0.608 30.295 29.700 -0.022 0.000 1.249 115 E HN 0.186 8.551 8.360 0.009 0.000 0.449 116 P HA 0.129 4.551 4.420 0.003 0.000 0.278 116 P C -1.091 176.200 177.300 -0.015 0.000 1.238 116 P CA -0.473 62.623 63.100 -0.006 0.000 0.794 116 P CB 0.707 32.402 31.700 -0.008 0.000 0.955 117 V N 1.630 121.544 119.914 -0.001 0.000 2.555 117 V HA 0.016 4.124 4.120 -0.019 0.000 0.286 117 V C -0.027 176.059 176.094 -0.014 0.000 1.044 117 V CA -0.074 62.226 62.300 -0.000 0.000 1.026 117 V CB 0.548 32.392 31.823 0.035 0.000 0.981 117 V HN 0.022 8.218 8.190 0.009 0.000 0.480 118 I N 5.688 126.238 120.570 -0.034 0.000 2.493 118 I HA 0.224 4.380 4.170 -0.023 0.000 0.298 118 I C 0.163 176.265 176.117 -0.024 0.000 0.998 118 I CA -1.794 59.486 61.300 -0.034 0.000 1.137 118 I CB 1.689 39.658 38.000 -0.052 0.000 1.310 118 I HN 0.126 8.302 8.210 -0.057 0.000 0.445 119 I N 5.470 126.031 120.570 -0.015 0.000 2.662 119 I HA -0.121 4.049 4.170 -0.001 0.000 0.285 119 I C 0.032 176.142 176.117 -0.012 0.000 1.161 119 I CA 0.494 61.789 61.300 -0.008 0.000 1.415 119 I CB 0.057 38.053 38.000 -0.007 0.000 1.385 119 I HN 0.157 8.358 8.210 -0.016 0.000 0.552 120 T N 8.105 122.656 114.554 -0.004 0.000 2.780 120 T HA 0.123 4.464 4.350 -0.016 0.000 0.294 120 T C -0.480 174.219 174.700 -0.001 0.000 0.949 120 T CA 0.063 62.160 62.100 -0.005 0.000 1.074 120 T CB 0.728 69.601 68.868 0.009 0.000 0.910 120 T HN 0.090 8.333 8.240 0.005 0.000 0.501 121 S N 7.050 122.747 115.700 -0.005 0.000 2.601 121 S HA 0.144 4.613 4.470 -0.002 0.000 0.271 121 S C 0.870 175.471 174.600 0.002 0.000 1.305 121 S CA -0.129 58.070 58.200 -0.002 0.000 1.022 121 S CB 0.888 64.085 63.200 -0.005 0.000 0.940 121 S HN 0.035 8.340 8.310 -0.009 0.000 0.525 122 G N 1.888 110.690 108.800 0.003 0.000 2.582 122 G HA2 0.117 4.083 3.960 0.011 0.000 0.232 122 G HA3 0.117 4.080 3.960 0.006 0.000 0.232 122 G C -1.025 173.878 174.900 0.005 0.000 1.458 122 G CA -0.439 44.664 45.100 0.007 0.000 1.062 122 G HN 0.211 8.501 8.290 0.001 0.000 0.566 123 S N -1.252 114.451 115.700 0.006 0.000 2.599 123 S HA 0.265 4.737 4.470 0.002 0.000 0.287 123 S C 0.416 175.018 174.600 0.002 0.000 1.105 123 S CA -0.113 58.089 58.200 0.004 0.000 0.899 123 S CB 2.526 65.729 63.200 0.005 0.000 1.100 123 S HN -0.161 8.153 8.310 0.007 0.000 0.482 124 S N 1.466 117.167 115.700 0.001 0.000 2.603 124 S HA 0.025 4.495 4.470 -0.001 0.000 0.229 124 S C 0.091 174.690 174.600 -0.000 0.000 0.972 124 S CA 0.848 59.047 58.200 -0.000 0.000 0.935 124 S CB 0.269 63.468 63.200 -0.001 0.000 0.769 124 S HN 0.325 8.636 8.310 0.001 0.000 0.536 125 G N 1.617 110.417 108.800 0.001 0.000 3.067 125 G HA2 -0.149 3.812 3.960 0.002 0.000 0.686 125 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 125 G C -1.928 172.972 174.900 -0.001 0.000 1.119 125 G CA -0.394 44.706 45.100 0.001 0.000 0.790 125 G HN -0.189 8.018 8.290 0.002 0.084 0.605 126 S N 1.976 117.675 115.700 -0.002 0.000 2.550 126 S HA 0.339 4.806 4.470 -0.005 0.000 0.270 126 S C -1.133 173.462 174.600 -0.008 0.000 1.145 126 S CA -1.056 57.141 58.200 -0.005 0.000 0.852 126 S CB 2.044 65.240 63.200 -0.007 0.000 1.119 126 S HN -0.117 8.193 8.310 0.000 0.000 0.465 127 S N 1.450 117.143 115.700 -0.011 0.000 2.611 127 S HA 0.457 4.916 4.470 -0.019 0.000 0.268 127 S C -1.057 173.533 174.600 -0.018 0.000 1.156 127 S CA 0.060 58.251 58.200 -0.014 0.000 0.817 127 S CB 2.129 65.324 63.200 -0.008 0.000 1.122 127 S HN 0.273 8.577 8.310 -0.010 0.000 0.466 128 G N 0.522 109.309 108.800 -0.023 0.000 2.635 128 G HA2 0.614 4.564 3.960 -0.017 0.000 0.194 128 G HA3 0.614 4.557 3.960 -0.028 0.000 0.194 128 G C -2.165 172.719 174.900 -0.026 0.000 1.198 128 G CA -0.472 44.614 45.100 -0.024 0.000 0.972 128 G HN 0.902 9.177 8.290 -0.025 0.000 0.520 129 S N -1.429 114.252 115.700 -0.031 0.000 2.643 129 S HA 0.118 4.568 4.470 -0.034 0.000 0.270 129 S C -1.315 173.262 174.600 -0.038 0.000 1.166 129 S CA -0.414 57.768 58.200 -0.030 0.000 0.815 129 S CB 1.756 64.947 63.200 -0.016 0.000 1.139 129 S HN -0.130 8.161 8.310 -0.031 0.000 0.472 130 S N 1.435 117.115 115.700 -0.034 0.000 2.555 130 S HA 0.018 4.455 4.470 -0.056 0.000 0.293 130 S C 0.503 175.090 174.600 -0.020 0.000 1.248 130 S CA 0.447 58.626 58.200 -0.035 0.000 1.096 130 S CB 0.289 63.477 63.200 -0.021 0.000 0.881 130 S HN 0.094 8.388 8.310 -0.027 0.000 0.498 131 G N 4.269 113.057 108.800 -0.020 0.000 2.727 131 G HA2 0.070 4.027 3.960 -0.005 0.000 0.212 131 G HA3 0.070 4.025 3.960 -0.008 0.000 0.212 131 G C -0.926 173.976 174.900 0.002 0.000 2.076 131 G CA -0.259 44.836 45.100 -0.007 0.000 0.744 131 G HN 0.532 8.802 8.290 -0.032 0.000 0.775 132 S N 0.955 116.661 115.700 0.010 0.000 2.593 132 S HA 0.049 4.531 4.470 0.020 0.000 0.269 132 S C -0.366 174.252 174.600 0.031 0.000 1.334 132 S CA -0.269 57.944 58.200 0.023 0.000 1.015 132 S CB 0.992 64.212 63.200 0.034 0.000 0.912 132 S HN -0.170 8.145 8.310 0.008 0.000 0.541 133 S N 0.972 116.695 115.700 0.038 0.000 2.652 133 S HA 0.197 4.696 4.470 0.048 0.000 0.270 133 S C -0.466 174.179 174.600 0.075 0.000 1.243 133 S CA -0.377 57.852 58.200 0.049 0.000 0.999 133 S CB 0.843 64.067 63.200 0.040 0.000 0.973 133 S HN -0.018 8.312 8.310 0.033 0.000 0.544 134 G N -0.408 108.451 108.800 0.097 0.000 2.339 134 G HA2 -0.105 3.917 3.960 0.104 0.000 0.275 134 G HA3 -0.105 3.957 3.960 0.170 0.000 0.275 134 G C -1.525 173.493 174.900 0.197 0.000 1.323 134 G CA -0.690 44.494 45.100 0.140 0.000 0.927 134 G HN -0.086 8.258 8.290 0.091 0.000 0.486 135 L N -0.690 120.708 121.223 0.291 0.000 2.475 135 L HA -0.036 4.480 4.340 0.293 0.000 0.253 135 L C -0.203 176.906 176.870 0.398 0.000 1.198 135 L CA 0.030 55.089 54.840 0.365 0.000 0.814 135 L CB 0.790 43.114 42.059 0.440 0.000 1.134 135 L HN -0.049 8.358 8.230 0.294 0.000 0.478 136 F N 2.534 122.571 119.950 0.144 0.000 2.541 136 F HA -0.103 4.432 4.527 0.012 0.000 0.378 136 F C -0.783 174.935 175.800 -0.137 0.000 1.068 136 F CA 0.793 58.794 58.000 0.001 0.000 1.199 136 F CB 1.127 40.085 39.000 -0.070 0.000 1.091 136 F HN -0.292 8.469 8.300 0.381 -0.232 0.555 137 R N 6.950 127.160 120.500 -0.483 0.000 2.234 137 R HA 0.276 4.258 4.340 -0.892 -0.177 0.324 137 R C -0.292 175.719 176.300 -0.481 0.000 1.054 137 R CA -0.900 54.828 56.100 -0.621 0.000 0.912 137 R CB 0.222 30.204 30.300 -0.531 0.000 1.030 137 R HN 0.141 8.016 8.270 -0.658 0.000 0.455 138 L N 3.915 124.924 121.223 -0.356 0.000 2.395 138 L HA 0.101 4.388 4.340 -0.087 0.000 0.269 138 L C 0.844 177.555 176.870 -0.265 0.000 1.133 138 L CA -0.500 54.184 54.840 -0.261 0.000 0.812 138 L CB 0.562 42.390 42.059 -0.385 0.000 1.125 138 L HN 0.430 8.364 8.230 -0.494 0.000 0.452 139 R N 0.585 120.972 120.500 -0.189 0.000 2.148 139 R HA -0.151 4.138 4.340 -0.084 0.000 0.223 139 R C -0.124 176.176 176.300 0.001 0.000 1.088 139 R CA 1.677 57.735 56.100 -0.071 0.000 0.985 139 R CB 0.250 30.571 30.300 0.035 0.000 0.880 139 R HN 0.604 8.774 8.270 -0.166 0.000 0.451 140 H N -4.931 114.127 119.070 -0.021 0.000 2.949 140 H HA 0.071 4.650 4.556 0.038 0.000 0.356 140 H C -2.138 173.211 175.328 0.035 0.000 1.212 140 H CA -1.577 54.481 56.048 0.016 0.000 1.136 140 H CB 1.448 31.214 29.762 0.007 0.000 1.869 140 H HN -0.676 7.264 8.280 -0.512 0.032 0.556 141 F N 1.660 121.639 119.950 0.049 0.000 2.411 141 F HA 0.151 4.603 4.527 -0.125 0.000 0.355 141 F C -0.786 175.057 175.800 0.071 0.000 1.117 141 F CA -3.349 54.639 58.000 -0.021 0.000 1.139 141 F CB 2.216 41.201 39.000 -0.026 0.000 1.120 141 F HN 0.046 8.576 8.300 0.384 0.000 0.493 142 P HA 0.079 4.532 4.420 0.054 0.000 0.239 142 P C -1.578 175.591 177.300 -0.219 0.000 1.188 142 P CA -0.022 62.961 63.100 -0.194 0.000 0.794 142 P CB 0.139 31.681 31.700 -0.263 0.000 0.937 143 C N -0.782 118.283 119.300 -0.391 0.000 2.452 143 C HA 0.008 4.363 4.460 -0.175 0.000 0.379 143 C C 1.632 176.625 174.990 0.005 0.000 1.275 143 C CA -0.140 58.762 59.018 -0.193 0.000 2.056 143 C CB 1.475 29.086 27.740 -0.216 0.000 2.506 143 C HN -0.581 7.110 8.230 -0.899 0.000 0.560 144 G N 3.456 112.213 108.800 -0.072 0.000 2.511 144 G HA2 -0.120 3.841 3.960 0.002 0.000 0.217 144 G HA3 -0.120 3.784 3.960 -0.092 0.000 0.217 144 G C -0.368 174.492 174.900 -0.067 0.000 1.133 144 G CA 0.282 45.350 45.100 -0.054 0.000 0.792 144 G HN 0.266 8.658 8.290 -0.139 -0.185 0.539 145 N N 0.791 119.407 118.700 -0.140 0.000 2.479 145 N HA 0.176 4.858 4.740 -0.098 0.000 0.285 145 N C -1.857 173.655 175.510 0.005 0.000 1.075 145 N CA 0.068 53.036 53.050 -0.137 0.000 0.967 145 N CB 1.552 39.813 38.487 -0.376 0.000 1.137 145 N HN -0.686 7.537 8.380 -0.206 0.033 0.472 146 V N 1.850 121.732 119.914 -0.053 0.000 2.760 146 V HA 0.266 4.445 4.120 -0.152 -0.150 0.309 146 V C -1.206 174.678 176.094 -0.350 0.000 1.077 146 V CA -1.349 60.811 62.300 -0.234 0.000 0.910 146 V CB 3.342 34.916 31.823 -0.415 0.000 1.008 146 V HN 0.145 8.301 8.190 -0.058 0.000 0.424 147 N N 5.939 124.281 118.700 -0.596 0.000 2.264 147 N HA 0.258 4.723 4.740 -0.459 0.000 0.288 147 N C -2.610 172.196 175.510 -1.173 0.000 1.094 147 N CA -1.115 51.518 53.050 -0.695 0.000 0.817 147 N CB 4.130 42.413 38.487 -0.340 0.000 1.604 147 N HN 0.399 8.406 8.380 -0.621 0.000 0.473 148 Y N 1.030 121.111 120.300 -0.366 0.000 2.387 148 Y HA 0.492 5.062 4.550 -0.199 -0.139 0.336 148 Y C 0.700 176.625 175.900 0.042 0.000 1.067 148 Y CA -0.723 57.272 58.100 -0.175 0.000 1.114 148 Y CB 2.191 40.605 38.460 -0.078 0.000 1.208 148 Y HN 0.274 8.452 8.280 -0.171 0.000 0.458 149 G N 1.296 110.320 108.800 0.373 0.000 3.137 149 G HA2 0.187 4.444 3.960 0.495 0.000 0.163 149 G HA3 0.187 4.651 3.960 0.522 -0.191 0.163 149 G C -1.484 173.632 174.900 0.359 0.000 1.602 149 G CA -0.362 45.018 45.100 0.467 0.000 1.067 149 G HN 0.128 8.519 8.290 0.348 0.107 0.568 150 Y N -0.378 120.014 120.300 0.153 0.000 2.683 150 Y HA -0.174 4.430 4.550 0.090 0.000 0.340 150 Y C -0.717 175.237 175.900 0.090 0.000 1.245 150 Y CA 1.835 59.999 58.100 0.106 0.000 1.485 150 Y CB 0.461 38.981 38.460 0.100 0.000 1.328 150 Y HN -0.052 8.643 8.280 0.691 0.000 0.603 151 Q N 2.557 122.464 119.800 0.179 0.000 2.309 151 Q HA 0.299 4.702 4.340 0.105 0.000 0.273 151 Q C -1.881 174.164 176.000 0.074 0.000 1.040 151 Q CA -0.702 55.161 55.803 0.100 0.000 0.834 151 Q CB 2.302 31.070 28.738 0.050 0.000 1.345 151 Q HN 0.230 8.574 8.270 0.124 0.000 0.414 152 Q N 2.668 122.504 119.800 0.060 0.000 2.647 152 Q HA 0.290 4.650 4.340 0.034 0.000 0.283 152 Q C -0.639 175.379 176.000 0.031 0.000 0.943 152 Q CA -0.721 55.110 55.803 0.047 0.000 0.813 152 Q CB 0.882 29.659 28.738 0.066 0.000 1.477 152 Q HN -0.086 8.217 8.270 0.055 0.000 0.393 153 Q N 0.000 119.813 119.800 0.021 0.000 2.315 153 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 153 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 153 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 153 Q HN 0.000 8.283 8.270 0.022 0.000 0.481