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 1u6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQIPLVSQY DPYGQTAQLQ QLQQQQQQHI PPTQMNPEPD VLRNLMVNYI DATA SEQUENCE PTTVDEVQLR QLFERYGPIE SVKIVCDRET RQSRGYGFVK FQSGSSAQQA DATA SEQUENCE IAGLNGFNIL NKRLKVALAA SGHQRPGIAG AVGDGNGYL 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 3.513 119.264 115.700 0.085 0.000 2.359 2 S HA -0.156 4.345 4.470 0.052 0.000 0.224 2 S C -0.489 174.149 174.600 0.064 0.000 1.035 2 S CA 1.740 59.992 58.200 0.086 0.000 1.018 2 S CB 0.270 63.556 63.200 0.143 0.000 0.876 2 S HN 0.264 8.645 8.310 0.119 0.000 0.448 3 Q N -1.659 118.189 119.800 0.079 0.000 2.518 3 Q HA 0.015 4.374 4.340 0.032 0.000 0.254 3 Q C -2.093 173.932 176.000 0.041 0.000 0.962 3 Q CA -0.179 55.648 55.803 0.041 0.000 0.982 3 Q CB 1.372 30.120 28.738 0.017 0.000 1.516 3 Q HN -0.354 7.997 8.270 0.135 0.000 0.426 4 I N 4.112 124.698 120.570 0.028 0.000 2.287 4 I HA 0.354 4.546 4.170 0.036 0.000 0.290 4 I C -1.049 175.072 176.117 0.007 0.000 1.069 4 I CA -3.166 58.149 61.300 0.024 0.000 1.237 4 I CB 0.585 38.598 38.000 0.021 0.000 1.418 4 I HN 0.153 8.376 8.210 0.022 0.000 0.481 5 P HA -0.099 4.379 4.420 -0.013 -0.065 0.230 5 P C -0.425 176.871 177.300 -0.006 0.000 1.158 5 P CA 0.569 63.661 63.100 -0.013 0.000 0.769 5 P CB 0.447 32.130 31.700 -0.029 0.000 0.807 6 L N -5.229 115.994 121.223 0.001 0.000 3.730 6 L HA -0.356 3.988 4.340 0.006 0.000 0.410 6 L C -1.176 175.695 176.870 0.001 0.000 1.234 6 L CA 0.556 55.397 54.840 0.002 0.000 0.911 6 L CB -0.814 41.245 42.059 0.001 0.000 1.942 6 L HN -0.042 8.124 8.230 0.005 0.067 0.860 7 V N -3.843 116.070 119.914 -0.000 0.000 3.219 7 V HA 0.154 4.275 4.120 0.001 0.000 0.214 7 V C 0.125 176.221 176.094 0.003 0.000 1.433 7 V CA 0.509 62.808 62.300 -0.001 0.000 1.301 7 V CB 1.436 33.255 31.823 -0.007 0.000 1.160 7 V HN -0.115 8.061 8.190 -0.000 0.014 0.505 8 S N -1.346 114.356 115.700 0.002 0.000 2.806 8 S HA 0.397 4.878 4.470 0.018 0.000 0.306 8 S C -0.705 173.911 174.600 0.027 0.000 1.167 8 S CA -0.666 57.541 58.200 0.012 0.000 0.847 8 S CB 1.848 65.050 63.200 0.004 0.000 1.216 8 S HN -0.671 7.636 8.310 -0.004 0.000 0.532 9 Q N 0.172 120.002 119.800 0.049 0.000 1.994 9 Q HA 0.076 4.464 4.340 0.079 0.000 0.197 9 Q C -0.861 175.237 176.000 0.164 0.000 0.981 9 Q CA 0.964 56.820 55.803 0.089 0.000 0.838 9 Q CB 1.028 29.816 28.738 0.084 0.000 0.904 9 Q HN 0.191 8.490 8.270 0.048 0.000 0.460 10 Y N -3.106 117.167 120.300 -0.045 0.000 2.477 10 Y HA 0.147 4.647 4.550 -0.082 0.000 0.332 10 Y C -1.672 174.196 175.900 -0.054 0.000 1.151 10 Y CA -0.694 57.345 58.100 -0.101 0.000 1.349 10 Y CB 1.805 40.133 38.460 -0.219 0.000 1.108 10 Y HN -0.170 8.195 8.280 0.142 0.000 0.567 11 D N 2.101 122.480 120.400 -0.036 0.000 2.075 11 D HA -0.041 4.700 4.640 0.169 0.000 0.196 11 D C -1.539 174.856 176.300 0.160 0.000 0.985 11 D CA 1.495 55.540 54.000 0.075 0.000 0.834 11 D CB -0.693 40.113 40.800 0.009 0.000 0.987 11 D HN 0.094 8.387 8.370 -0.128 0.000 0.452 12 P HA -0.001 4.517 4.420 0.163 0.000 0.276 12 P C -1.494 175.905 177.300 0.166 0.000 1.230 12 P CA -0.036 63.105 63.100 0.068 0.000 0.776 12 P CB 0.417 32.069 31.700 -0.080 0.000 0.888 13 Y N 0.836 121.193 120.300 0.095 0.000 2.356 13 Y HA 0.103 4.819 4.550 0.277 0.000 0.334 13 Y C 0.053 176.022 175.900 0.114 0.000 0.958 13 Y CA -0.366 57.827 58.100 0.155 0.000 1.196 13 Y CB 1.453 39.973 38.460 0.101 0.000 1.137 13 Y HN -0.051 8.462 8.280 0.388 0.000 0.485 14 G N 3.386 112.313 108.800 0.213 0.000 2.544 14 G HA2 0.322 4.359 3.960 0.129 0.000 0.313 14 G HA3 0.322 4.355 3.960 0.123 0.000 0.313 14 G C -1.391 173.570 174.900 0.102 0.000 1.316 14 G CA -0.049 45.135 45.100 0.140 0.000 0.944 14 G HN 0.116 8.538 8.290 0.221 0.000 0.489 15 Q N 2.364 122.213 119.800 0.083 0.000 2.771 15 Q HA 0.298 4.664 4.340 0.043 0.000 0.247 15 Q C -1.120 174.905 176.000 0.041 0.000 0.986 15 Q CA -0.249 55.588 55.803 0.056 0.000 0.713 15 Q CB -0.802 27.973 28.738 0.061 0.000 1.241 15 Q HN 0.287 8.608 8.270 0.085 0.000 0.488 16 T N 1.735 116.309 114.554 0.033 0.000 3.680 16 T HA -0.092 4.272 4.350 0.023 0.000 0.299 16 T C -0.768 173.943 174.700 0.019 0.000 0.922 16 T CA 0.457 62.572 62.100 0.026 0.000 1.100 16 T CB 0.645 69.529 68.868 0.027 0.000 1.149 16 T HN 0.199 8.459 8.240 0.033 0.000 0.507 17 A N 2.670 125.502 122.820 0.021 0.000 2.260 17 A HA 0.395 4.723 4.320 0.013 0.000 0.314 17 A C -1.253 176.336 177.584 0.010 0.000 1.257 17 A CA -0.350 51.696 52.037 0.015 0.000 0.871 17 A CB 0.412 19.423 19.000 0.018 0.000 1.166 17 A HN -0.319 7.847 8.150 0.027 0.000 0.522 18 Q N 2.059 121.862 119.800 0.005 0.000 2.295 18 Q HA 0.194 4.530 4.340 -0.006 0.000 0.259 18 Q C -1.457 174.542 176.000 -0.003 0.000 0.966 18 Q CA -0.249 55.552 55.803 -0.002 0.000 0.763 18 Q CB 0.908 29.643 28.738 -0.005 0.000 1.283 18 Q HN 0.193 8.467 8.270 0.006 0.000 0.445 19 L N 4.711 125.931 121.223 -0.004 0.000 2.295 19 L HA 0.293 4.631 4.340 -0.002 0.000 0.281 19 L C -0.078 176.788 176.870 -0.007 0.000 1.018 19 L CA 0.261 55.099 54.840 -0.004 0.000 0.841 19 L CB -0.389 41.669 42.059 -0.001 0.000 1.218 19 L HN 0.360 8.587 8.230 -0.006 0.000 0.424 20 Q N 3.107 122.902 119.800 -0.007 0.000 1.561 20 Q HA -0.083 4.252 4.340 -0.008 0.000 0.144 20 Q C 0.208 176.204 176.000 -0.007 0.000 0.523 20 Q CA -0.452 55.346 55.803 -0.009 0.000 0.856 20 Q CB 0.207 28.936 28.738 -0.013 0.000 0.915 20 Q HN 0.478 8.745 8.270 -0.005 0.000 0.194 21 Q N -0.030 119.766 119.800 -0.007 0.000 2.471 21 Q HA 0.152 4.488 4.340 -0.006 0.000 0.241 21 Q C -0.317 175.681 176.000 -0.004 0.000 0.886 21 Q CA -0.270 55.529 55.803 -0.006 0.000 0.953 21 Q CB 1.349 30.083 28.738 -0.007 0.000 1.108 21 Q HN 0.165 8.430 8.270 -0.009 0.000 0.575 22 L N -1.313 119.908 121.223 -0.003 0.000 1.587 22 L HA -0.397 3.943 4.340 -0.000 0.000 0.352 22 L C -1.329 175.542 176.870 0.001 0.000 1.064 22 L CA 0.717 55.557 54.840 -0.000 0.000 1.224 22 L CB -0.605 41.455 42.059 0.001 0.000 0.539 22 L HN -0.168 8.060 8.230 -0.005 0.000 0.241 23 Q N -2.509 117.293 119.800 0.003 0.000 2.541 23 Q HA -0.272 4.071 4.340 0.006 0.000 0.257 23 Q C -1.361 174.642 176.000 0.005 0.000 1.359 23 Q CA 0.762 56.567 55.803 0.004 0.000 0.725 23 Q CB 0.119 28.858 28.738 0.002 0.000 0.833 23 Q HN 0.154 8.426 8.270 0.004 0.000 0.310 24 Q N 1.609 121.413 119.800 0.007 0.000 2.262 24 Q HA -0.271 4.074 4.340 0.008 0.000 0.272 24 Q C -0.053 175.955 176.000 0.013 0.000 1.076 24 Q CA 1.172 56.980 55.803 0.009 0.000 0.905 24 Q CB 0.141 28.884 28.738 0.009 0.000 1.182 24 Q HN 0.370 8.645 8.270 0.007 0.000 0.390 25 Q N 1.021 120.832 119.800 0.018 0.000 0.407 25 Q HA -0.342 4.021 4.340 0.037 0.000 0.313 25 Q C -1.572 174.444 176.000 0.027 0.000 1.086 25 Q CA 1.153 56.975 55.803 0.032 0.000 0.270 25 Q CB -0.270 28.492 28.738 0.040 0.000 5.580 25 Q HN 0.304 8.583 8.270 0.015 0.000 0.313 26 Q N -0.753 119.073 119.800 0.043 0.000 2.166 26 Q HA 0.096 4.440 4.340 0.006 0.000 0.226 26 Q C -0.423 175.586 176.000 0.016 0.000 0.989 26 Q CA -0.278 55.539 55.803 0.022 0.000 0.966 26 Q CB 1.137 29.884 28.738 0.016 0.000 1.173 26 Q HN 0.118 8.435 8.270 0.078 0.000 0.509 27 Q N 1.423 121.214 119.800 -0.015 0.000 2.307 27 Q HA -0.065 4.244 4.340 -0.051 0.000 0.259 27 Q C -0.355 175.622 176.000 -0.037 0.000 0.998 27 Q CA 0.933 56.704 55.803 -0.053 0.000 0.923 27 Q CB -0.069 28.604 28.738 -0.107 0.000 1.196 27 Q HN 0.371 8.628 8.270 -0.021 0.000 0.416 28 Q N 1.027 120.814 119.800 -0.023 0.000 2.494 28 Q HA -0.270 4.074 4.340 0.007 0.000 0.272 28 Q C -0.682 175.381 176.000 0.105 0.000 1.145 28 Q CA 0.723 56.532 55.803 0.010 0.000 0.943 28 Q CB -1.435 27.287 28.738 -0.026 0.000 1.338 28 Q HN 0.591 8.843 8.270 -0.030 0.000 0.492 29 H N -2.215 116.836 119.070 -0.032 0.000 1.452 29 H HA -0.391 4.152 4.556 -0.021 0.000 0.090 29 H C -1.608 173.705 175.328 -0.025 0.000 1.904 29 H CA 0.878 56.912 56.048 -0.024 0.000 1.901 29 H CB 0.066 29.818 29.762 -0.017 0.000 2.257 29 H HN -0.316 8.019 8.280 0.125 0.020 0.961 30 I N 0.971 121.408 120.570 -0.221 0.000 2.905 30 I HA 0.281 4.399 4.170 -0.086 0.000 0.297 30 I C -1.778 174.241 176.117 -0.163 0.000 1.358 30 I CA -1.909 59.285 61.300 -0.176 0.000 0.975 30 I CB -0.243 37.642 38.000 -0.192 0.000 1.857 30 I HN 0.051 7.837 8.210 -0.708 0.000 0.612 31 P HA 0.347 4.742 4.420 -0.042 0.000 0.274 31 P C -1.843 175.435 177.300 -0.037 0.000 1.256 31 P CA -1.689 61.389 63.100 -0.036 0.000 0.795 31 P CB -0.449 31.256 31.700 0.009 0.000 1.038 32 P HA 0.048 4.451 4.420 -0.028 0.000 0.235 32 P C -0.721 176.569 177.300 -0.016 0.000 1.720 32 P CA 0.364 63.451 63.100 -0.022 0.000 1.003 32 P CB -1.820 29.871 31.700 -0.015 0.000 1.968 33 T N -2.188 112.355 114.554 -0.018 0.000 13.302 33 T HA -0.519 3.822 4.350 -0.015 0.000 0.419 33 T C -0.579 174.117 174.700 -0.008 0.000 1.442 33 T CA 3.085 65.177 62.100 -0.013 0.000 2.360 33 T CB -1.302 67.559 68.868 -0.012 0.000 2.805 33 T HN 0.641 8.794 8.240 -0.024 0.072 0.605 34 Q N -0.503 119.294 119.800 -0.005 0.000 2.414 34 Q HA 0.199 4.539 4.340 -0.001 0.000 0.256 34 Q C -1.039 174.960 176.000 -0.001 0.000 0.974 34 Q CA -0.231 55.570 55.803 -0.002 0.000 0.723 34 Q CB 1.259 29.996 28.738 -0.002 0.000 1.281 34 Q HN 0.153 8.373 8.270 -0.007 0.046 0.470 35 M N 4.275 123.876 119.600 0.002 0.000 2.638 35 M HA -0.036 4.445 4.480 0.002 0.000 0.256 35 M C -0.888 175.414 176.300 0.005 0.000 1.282 35 M CA 1.504 56.807 55.300 0.004 0.000 1.155 35 M CB 0.716 33.321 32.600 0.008 0.000 1.345 35 M HN 0.223 8.515 8.290 0.004 0.000 0.523 36 N N -3.041 115.662 118.700 0.006 0.000 2.535 36 N HA 0.151 4.892 4.740 0.002 0.000 0.317 36 N C -2.348 173.164 175.510 0.004 0.000 0.622 36 N CA 0.620 53.672 53.050 0.004 0.000 1.016 36 N CB 0.008 38.498 38.487 0.006 0.000 2.143 36 N HN -0.067 8.317 8.380 0.006 0.000 1.529 37 P HA 0.060 4.484 4.420 0.007 0.000 0.256 37 P C -0.922 176.383 177.300 0.008 0.000 1.688 37 P CA -0.093 63.013 63.100 0.009 0.000 1.162 37 P CB -1.391 30.317 31.700 0.014 0.000 1.870 38 E N 4.021 124.224 120.200 0.006 0.000 2.354 38 E HA 0.114 4.467 4.350 0.005 0.000 0.269 38 E C 0.329 176.934 176.600 0.009 0.000 1.036 38 E CA -2.324 54.080 56.400 0.005 0.000 0.876 38 E CB -0.397 29.305 29.700 0.003 0.000 1.009 38 E HN -0.385 7.951 8.360 0.003 0.026 0.416 39 P HA -0.045 4.389 4.420 0.025 0.000 0.233 39 P C -0.562 176.750 177.300 0.020 0.000 1.167 39 P CA 1.542 64.653 63.100 0.018 0.000 0.770 39 P CB 0.164 31.872 31.700 0.014 0.000 0.837 40 D N -2.573 117.836 120.400 0.015 0.000 2.350 40 D HA -0.121 4.531 4.640 0.020 0.000 0.216 40 D C 0.501 176.810 176.300 0.014 0.000 0.968 40 D CA 1.958 55.967 54.000 0.016 0.000 0.894 40 D CB -0.236 40.571 40.800 0.013 0.000 0.909 40 D HN 0.356 8.680 8.370 0.011 0.052 0.520 41 V N -4.832 115.088 119.914 0.010 0.000 3.164 41 V HA 0.090 4.210 4.120 0.000 0.000 0.388 41 V C -1.330 174.766 176.094 0.003 0.000 1.279 41 V CA -0.224 62.077 62.300 0.002 0.000 1.426 41 V CB -1.587 30.233 31.823 -0.005 0.000 1.330 41 V HN -0.799 7.334 8.190 0.011 0.063 0.511 42 L N -1.325 119.901 121.223 0.007 0.000 2.354 42 L HA -0.040 4.295 4.340 -0.007 0.000 0.212 42 L C 0.631 177.478 176.870 -0.038 0.000 1.091 42 L CA 0.522 55.359 54.840 -0.006 0.000 0.828 42 L CB 0.295 42.361 42.059 0.010 0.000 0.973 42 L HN -0.730 7.408 8.230 0.014 0.100 0.461 43 R N -3.974 116.518 120.500 -0.015 0.000 2.328 43 R HA -0.276 4.024 4.340 -0.066 0.000 0.207 43 R C -0.683 175.561 176.300 -0.093 0.000 1.056 43 R CA 0.763 56.848 56.100 -0.025 0.000 1.016 43 R CB -0.583 29.770 30.300 0.088 0.000 0.872 43 R HN -0.475 7.800 8.270 0.009 0.000 0.471 44 N N 0.291 118.962 118.700 -0.048 0.000 2.399 44 N HA -0.115 4.637 4.740 0.020 0.000 0.259 44 N C -2.346 173.190 175.510 0.042 0.000 1.160 44 N CA 0.267 53.324 53.050 0.012 0.000 0.946 44 N CB 0.503 38.994 38.487 0.007 0.000 1.156 44 N HN -0.023 8.263 8.380 -0.031 0.075 0.489 45 L N 4.951 126.161 121.223 -0.022 0.000 2.287 45 L HA 0.351 4.546 4.340 -0.241 0.000 0.287 45 L C -2.017 174.697 176.870 -0.261 0.000 1.022 45 L CA -1.244 53.453 54.840 -0.238 0.000 0.814 45 L CB 1.093 42.756 42.059 -0.660 0.000 1.217 45 L HN 0.253 8.477 8.230 -0.010 0.000 0.420 46 M N 7.108 126.333 119.600 -0.625 0.000 2.077 46 M HA 0.202 3.333 4.480 -2.248 0.000 0.348 46 M C -1.728 174.158 176.300 -0.690 0.000 1.252 46 M CA -0.821 53.682 55.300 -1.329 0.000 1.096 46 M CB 0.927 32.764 32.600 -1.272 0.000 1.568 46 M HN 1.088 8.996 8.290 -0.411 0.136 0.456 47 V N 3.599 123.216 119.914 -0.495 0.000 2.472 47 V HA 1.050 5.243 4.120 -0.290 -0.247 0.290 47 V C -1.781 174.302 176.094 -0.020 0.000 1.037 47 V CA -2.776 59.392 62.300 -0.221 0.000 0.908 47 V CB 1.759 33.565 31.823 -0.029 0.000 0.985 47 V HN 0.286 8.083 8.190 -0.497 0.095 0.454 48 N N 5.059 123.789 118.700 0.049 0.000 2.308 48 N HA 0.347 5.220 4.740 0.223 0.000 0.283 48 N C -2.540 173.122 175.510 0.255 0.000 1.105 48 N CA -0.127 53.006 53.050 0.138 0.000 0.840 48 N CB 3.578 42.050 38.487 -0.025 0.000 1.633 48 N HN 0.604 8.902 8.380 0.035 0.104 0.476 49 Y N 4.274 124.636 120.300 0.102 0.000 3.166 49 Y HA 0.073 4.664 4.550 0.068 0.000 0.152 49 Y C -2.044 173.901 175.900 0.075 0.000 0.984 49 Y CA 1.449 59.601 58.100 0.086 0.000 1.848 49 Y CB 2.184 40.704 38.460 0.100 0.000 1.348 49 Y HN 0.169 8.595 8.280 0.243 0.000 0.270 50 I N -2.430 118.050 120.570 -0.149 0.000 2.676 50 I HA 0.540 4.477 4.170 -0.389 0.000 0.309 50 I C -1.958 174.126 176.117 -0.054 0.000 0.990 50 I CA -3.586 57.567 61.300 -0.245 0.000 1.168 50 I CB 0.541 38.420 38.000 -0.202 0.000 1.343 50 I HN -0.397 7.895 8.210 0.136 0.000 0.482 51 P HA 0.156 4.575 4.420 -0.002 0.000 0.199 51 P C 0.875 178.163 177.300 -0.021 0.000 1.201 51 P CA 1.425 64.510 63.100 -0.025 0.000 0.880 51 P CB 0.408 32.088 31.700 -0.033 0.000 0.714 52 T N -6.176 108.363 114.554 -0.025 0.000 3.118 52 T HA 0.096 4.617 4.350 -0.015 -0.180 0.260 52 T C 0.130 174.826 174.700 -0.006 0.000 1.139 52 T CA 2.270 64.360 62.100 -0.016 0.000 1.085 52 T CB -0.561 68.297 68.868 -0.016 0.000 0.934 52 T HN -0.095 8.126 8.240 -0.032 0.000 0.518 53 T N 1.740 116.289 114.554 -0.009 0.000 3.069 53 T HA 0.073 4.430 4.350 0.012 0.000 0.252 53 T C -1.197 173.526 174.700 0.038 0.000 1.053 53 T CA -0.151 61.953 62.100 0.008 0.000 0.964 53 T CB -0.016 68.847 68.868 -0.007 0.000 1.005 53 T HN -0.335 7.820 8.240 -0.025 0.070 0.532 54 V N 4.599 124.539 119.914 0.044 0.000 2.425 54 V HA -0.246 3.948 4.120 0.122 0.000 0.276 54 V C -2.222 173.922 176.094 0.082 0.000 1.017 54 V CA 0.738 63.090 62.300 0.088 0.000 1.062 54 V CB 0.353 32.234 31.823 0.097 0.000 0.997 54 V HN -0.994 7.149 8.190 0.024 0.061 0.476 55 D N 8.108 128.563 120.400 0.092 0.000 2.391 55 D HA 0.306 4.986 4.640 0.068 0.000 0.245 55 D C 0.109 176.466 176.300 0.094 0.000 1.069 55 D CA -0.850 53.196 54.000 0.076 0.000 0.831 55 D CB 3.616 44.448 40.800 0.054 0.000 1.204 55 D HN -0.268 8.166 8.370 0.106 0.000 0.503 56 E N 4.547 124.806 120.200 0.098 0.000 2.265 56 E HA -0.399 4.050 4.350 0.165 0.000 0.196 56 E C 0.493 177.150 176.600 0.095 0.000 0.996 56 E CA 2.951 59.425 56.400 0.122 0.000 0.832 56 E CB -0.590 29.177 29.700 0.113 0.000 0.756 56 E HN 0.494 8.904 8.360 0.084 0.000 0.491 57 V N -0.519 119.431 119.914 0.060 0.000 2.244 57 V HA -0.373 3.768 4.120 0.035 0.000 0.244 57 V C 1.988 178.086 176.094 0.006 0.000 1.042 57 V CA 3.938 66.257 62.300 0.033 0.000 1.006 57 V CB -0.719 31.117 31.823 0.022 0.000 0.641 57 V HN -0.379 7.803 8.190 0.058 0.043 0.446 58 Q N -0.470 119.329 119.800 -0.001 0.000 2.135 58 Q HA -0.298 4.011 4.340 -0.053 0.000 0.204 58 Q C 2.614 178.532 176.000 -0.138 0.000 0.981 58 Q CA 3.691 59.466 55.803 -0.047 0.000 0.856 58 Q CB -0.314 28.414 28.738 -0.017 0.000 0.902 58 Q HN -0.068 8.215 8.270 0.020 0.000 0.425 59 L N -2.917 118.255 121.223 -0.086 0.000 2.313 59 L HA -0.214 3.671 4.340 -0.758 0.000 0.214 59 L C 2.129 179.013 176.870 0.023 0.000 1.119 59 L CA 2.410 57.147 54.840 -0.171 0.000 0.809 59 L CB -0.632 41.590 42.059 0.271 0.000 0.933 59 L HN -0.416 7.809 8.230 0.012 0.012 0.449 60 R N -0.166 120.369 120.500 0.057 0.000 2.061 60 R HA -0.365 4.072 4.340 0.162 0.000 0.230 60 R C 2.308 178.615 176.300 0.013 0.000 1.140 60 R CA 3.356 59.505 56.100 0.082 0.000 0.940 60 R CB -0.405 29.928 30.300 0.056 0.000 0.839 60 R HN -0.766 7.265 8.270 0.035 0.260 0.429 61 Q N -1.902 117.871 119.800 -0.045 0.000 2.083 61 Q HA -0.211 4.269 4.340 -0.070 -0.182 0.198 61 Q C 3.011 178.935 176.000 -0.125 0.000 0.969 61 Q CA 2.899 58.655 55.803 -0.079 0.000 0.838 61 Q CB -0.042 28.652 28.738 -0.074 0.000 0.900 61 Q HN -0.074 8.169 8.270 -0.044 0.000 0.436 62 L N 0.229 121.335 121.223 -0.194 0.000 2.017 62 L HA -0.291 3.937 4.340 -0.188 0.000 0.208 62 L C 1.671 178.436 176.870 -0.176 0.000 1.073 62 L CA 3.024 57.697 54.840 -0.278 0.000 0.745 62 L CB -0.240 41.510 42.059 -0.515 0.000 0.894 62 L HN -0.416 7.694 8.230 -0.201 0.000 0.432 63 F N -4.127 115.875 119.950 0.086 0.000 2.179 63 F HA -0.157 4.516 4.527 0.243 0.000 0.292 63 F C 2.056 177.839 175.800 -0.028 0.000 1.089 63 F CA 1.725 59.833 58.000 0.179 0.000 1.295 63 F CB -0.174 39.023 39.000 0.329 0.000 1.041 63 F HN -0.315 7.725 8.300 -0.232 0.120 0.487 64 E N -0.763 119.470 120.200 0.056 0.000 2.267 64 E HA -0.373 3.902 4.350 -0.437 -0.187 0.197 64 E C 1.518 177.984 176.600 -0.222 0.000 0.998 64 E CA 2.292 58.580 56.400 -0.188 0.000 0.830 64 E CB -0.420 29.222 29.700 -0.097 0.000 0.751 64 E HN -0.050 8.285 8.360 0.132 0.105 0.491 65 R N -1.726 118.659 120.500 -0.190 0.000 2.083 65 R HA -0.252 3.942 4.340 -0.244 0.000 0.237 65 R C 1.648 177.743 176.300 -0.342 0.000 1.137 65 R CA 2.399 58.316 56.100 -0.304 0.000 0.951 65 R CB -0.473 29.565 30.300 -0.438 0.000 0.851 65 R HN -0.449 7.706 8.270 -0.133 0.036 0.434 66 Y N -3.458 116.779 120.300 -0.105 0.000 2.511 66 Y HA -0.014 4.493 4.550 -0.072 0.000 0.279 66 Y C -0.279 175.523 175.900 -0.162 0.000 1.157 66 Y CA 0.346 58.394 58.100 -0.086 0.000 1.300 66 Y CB 0.712 39.154 38.460 -0.030 0.000 1.052 66 Y HN -0.735 7.490 8.280 -0.093 0.000 0.529 67 G N -1.989 106.615 108.800 -0.326 0.000 2.718 67 G HA2 0.189 3.954 3.960 -0.324 0.000 0.302 67 G HA3 0.189 3.517 3.960 -1.053 0.000 0.302 67 G C -2.934 171.384 174.900 -0.971 0.000 2.393 67 G CA -0.515 44.159 45.100 -0.710 0.000 0.854 67 G HN -0.787 7.105 8.290 -0.342 0.192 0.388 68 P HA -0.114 4.222 4.420 -0.238 -0.058 0.257 68 P C -1.170 175.981 177.300 -0.248 0.000 1.162 68 P CA 0.335 63.267 63.100 -0.279 0.000 0.762 68 P CB -0.007 31.607 31.700 -0.143 0.000 0.753 69 I N -0.514 119.972 120.570 -0.141 0.000 2.581 69 I HA 0.056 4.432 4.170 0.160 -0.110 0.288 69 I C -0.260 175.896 176.117 0.065 0.000 1.047 69 I CA -0.270 61.067 61.300 0.062 0.000 1.374 69 I CB 0.545 38.650 38.000 0.175 0.000 1.423 69 I HN 0.142 8.274 8.210 -0.131 0.000 0.549 70 E N 4.354 124.616 120.200 0.103 0.000 2.206 70 E HA 0.101 4.478 4.350 0.045 0.000 0.195 70 E C -0.321 176.319 176.600 0.066 0.000 0.935 70 E CA 0.741 57.182 56.400 0.068 0.000 0.875 70 E CB 1.669 31.408 29.700 0.065 0.000 0.841 70 E HN 1.023 9.359 8.360 0.160 0.120 0.477 71 S N -0.619 115.133 115.700 0.086 0.000 2.775 71 S HA 0.172 4.679 4.470 0.062 0.000 0.277 71 S C -2.081 172.581 174.600 0.103 0.000 1.156 71 S CA -0.334 57.908 58.200 0.071 0.000 1.081 71 S CB 0.890 64.113 63.200 0.037 0.000 1.054 71 S HN -0.512 7.867 8.310 0.115 0.000 0.482 72 V N 6.819 126.802 119.914 0.115 0.000 2.483 72 V HA 0.270 4.597 4.120 0.193 -0.091 0.295 72 V C -1.824 174.350 176.094 0.133 0.000 1.035 72 V CA -2.044 60.351 62.300 0.157 0.000 0.896 72 V CB 2.114 34.044 31.823 0.178 0.000 0.986 72 V HN 0.229 8.476 8.190 0.095 0.000 0.447 73 K N 8.054 128.556 120.400 0.170 0.000 2.568 73 K HA 0.331 4.722 4.320 0.117 0.000 0.273 73 K C -2.356 174.367 176.600 0.204 0.000 0.951 73 K CA -1.502 54.872 56.287 0.146 0.000 0.854 73 K CB 4.299 36.856 32.500 0.095 0.000 1.424 73 K HN 0.754 9.027 8.250 0.229 0.115 0.427 74 I N 1.399 122.060 120.570 0.152 0.000 2.437 74 I HA 0.045 4.414 4.170 0.203 -0.077 0.298 74 I C -1.086 175.100 176.117 0.114 0.000 0.984 74 I CA -1.142 60.248 61.300 0.149 0.000 1.214 74 I CB 2.557 40.616 38.000 0.099 0.000 1.365 74 I HN 0.393 8.670 8.210 0.112 0.000 0.469 75 V N 7.306 127.284 119.914 0.107 0.000 2.326 75 V HA 0.015 4.170 4.120 0.059 0.000 0.249 75 V C -0.390 175.606 176.094 -0.163 0.000 1.114 75 V CA -0.286 62.014 62.300 -0.001 0.000 1.028 75 V CB -2.079 29.739 31.823 -0.007 0.000 1.170 75 V HN 0.784 8.956 8.190 0.149 0.107 0.494 76 C N 5.907 125.158 119.300 -0.082 0.000 2.553 76 C HA 0.182 4.804 4.460 -0.106 -0.225 0.345 76 C C -0.263 174.660 174.990 -0.111 0.000 1.369 76 C CA -1.575 57.389 59.018 -0.090 0.000 2.447 76 C CB 1.434 29.151 27.740 -0.038 0.000 2.358 76 C HN -0.013 8.199 8.230 -0.029 0.000 0.676 77 D N 1.031 121.376 120.400 -0.090 0.000 2.295 77 D HA 0.099 4.683 4.640 -0.093 0.000 0.248 77 D C 0.213 176.488 176.300 -0.042 0.000 1.154 77 D CA -0.509 53.447 54.000 -0.075 0.000 0.857 77 D CB 1.783 42.546 40.800 -0.063 0.000 1.117 77 D HN -0.171 8.154 8.370 -0.075 0.000 0.468 78 R N 5.796 126.276 120.500 -0.033 0.000 2.316 78 R HA -0.175 4.155 4.340 -0.016 0.000 0.202 78 R C 1.250 177.542 176.300 -0.013 0.000 1.029 78 R CA 1.796 57.886 56.100 -0.017 0.000 1.018 78 R CB -0.777 29.517 30.300 -0.009 0.000 0.888 78 R HN 0.545 8.793 8.270 -0.037 0.000 0.471 79 E N 0.706 120.896 120.200 -0.016 0.000 2.028 79 E HA -0.163 4.183 4.350 -0.008 0.000 0.190 79 E C 1.045 177.639 176.600 -0.011 0.000 0.984 79 E CA 2.554 58.947 56.400 -0.011 0.000 0.800 79 E CB 0.307 30.000 29.700 -0.012 0.000 0.758 79 E HN -0.109 8.502 8.360 -0.022 -0.265 0.448 80 T N -3.925 110.621 114.554 -0.014 0.000 3.084 80 T HA 0.204 4.549 4.350 -0.009 0.000 0.270 80 T C -0.946 173.747 174.700 -0.012 0.000 1.008 80 T CA -0.675 61.418 62.100 -0.011 0.000 0.900 80 T CB 0.592 69.453 68.868 -0.012 0.000 1.084 80 T HN -0.537 7.692 8.240 -0.018 0.000 0.538 81 R N -2.744 117.748 120.500 -0.014 0.000 3.627 81 R HA -0.430 3.985 4.340 -0.016 -0.084 0.281 81 R C -1.190 175.102 176.300 -0.013 0.000 1.140 81 R CA 1.191 57.283 56.100 -0.013 0.000 0.761 81 R CB -3.652 26.643 30.300 -0.008 0.000 1.181 81 R HN -0.040 8.164 8.270 -0.017 0.056 0.472 82 Q N -2.215 117.574 119.800 -0.018 0.000 2.297 82 Q HA 0.258 4.592 4.340 -0.010 0.000 0.268 82 Q C -0.195 175.792 176.000 -0.023 0.000 1.045 82 Q CA -1.568 54.225 55.803 -0.016 0.000 0.861 82 Q CB 2.903 31.633 28.738 -0.015 0.000 1.344 82 Q HN -0.658 7.578 8.270 -0.022 0.021 0.452 83 S N 0.898 116.589 115.700 -0.015 0.000 2.506 83 S HA -0.165 4.294 4.470 -0.019 0.000 0.291 83 S C -0.340 174.244 174.600 -0.027 0.000 1.230 83 S CA 1.761 59.952 58.200 -0.015 0.000 1.107 83 S CB -0.128 63.073 63.200 0.002 0.000 0.942 83 S HN 0.425 8.730 8.310 -0.008 0.000 0.502 84 R N 4.416 124.885 120.500 -0.053 0.000 3.263 84 R HA 0.167 4.664 4.340 -0.041 -0.181 0.262 84 R C -0.519 175.694 176.300 -0.145 0.000 0.996 84 R CA -0.060 55.999 56.100 -0.069 0.000 0.858 84 R CB 2.817 33.080 30.300 -0.062 0.000 1.538 84 R HN -0.544 7.686 8.270 -0.067 0.000 0.419 85 G N -0.558 108.148 108.800 -0.157 0.000 5.059 85 G HA2 -0.370 3.504 3.960 -0.143 0.000 0.336 85 G HA3 -0.370 3.193 3.960 -0.660 0.000 0.336 85 G C -0.953 173.849 174.900 -0.162 0.000 1.364 85 G CA 1.530 46.437 45.100 -0.321 0.000 1.020 85 G HN 0.386 8.622 8.290 -0.090 0.000 0.807 86 Y N -3.420 116.894 120.300 0.022 0.000 2.852 86 Y HA 0.417 4.988 4.550 0.035 0.000 0.350 86 Y C -1.804 174.118 175.900 0.038 0.000 1.272 86 Y CA -1.650 56.461 58.100 0.019 0.000 1.086 86 Y CB 0.590 39.033 38.460 -0.027 0.000 1.408 86 Y HN -0.384 7.527 8.280 -0.581 0.020 0.447 87 G N -2.885 106.064 108.800 0.247 0.000 2.820 87 G HA2 0.675 4.848 3.960 0.204 0.000 0.291 87 G HA3 0.675 4.759 3.960 0.207 0.000 0.291 87 G C -2.753 172.236 174.900 0.149 0.000 1.323 87 G CA -2.124 43.100 45.100 0.206 0.000 1.055 87 G HN 0.557 8.906 8.290 0.254 0.093 0.520 88 F N -1.824 118.208 119.950 0.137 0.000 2.608 88 F HA 0.576 5.263 4.527 0.036 -0.139 0.309 88 F C -1.826 174.027 175.800 0.087 0.000 1.103 88 F CA -0.936 57.111 58.000 0.079 0.000 0.954 88 F CB 5.414 44.456 39.000 0.071 0.000 1.267 88 F HN 0.481 8.882 8.300 0.312 0.086 0.444 89 V N -0.835 119.297 119.914 0.364 0.000 2.509 89 V HA 0.409 4.713 4.120 0.306 0.000 0.289 89 V C -2.231 174.019 176.094 0.260 0.000 1.026 89 V CA -0.993 61.492 62.300 0.309 0.000 0.872 89 V CB 2.071 34.121 31.823 0.378 0.000 1.017 89 V HN 1.230 9.520 8.190 0.357 0.114 0.436 90 K N 7.445 127.993 120.400 0.247 0.000 2.273 90 K HA 0.383 4.945 4.320 0.109 -0.176 0.287 90 K C -0.945 175.864 176.600 0.348 0.000 1.089 90 K CA -1.355 55.045 56.287 0.188 0.000 0.909 90 K CB 0.979 33.532 32.500 0.087 0.000 1.123 90 K HN 0.240 8.524 8.250 0.224 0.101 0.473 91 F N 6.297 126.275 119.950 0.046 0.000 2.450 91 F HA 0.117 4.795 4.527 0.049 -0.122 0.339 91 F C 1.584 177.402 175.800 0.029 0.000 1.146 91 F CA -1.560 56.464 58.000 0.040 0.000 1.267 91 F CB 0.075 39.095 39.000 0.033 0.000 1.178 91 F HN 0.690 9.036 8.300 0.232 0.094 0.585 92 Q N 0.397 120.302 119.800 0.174 0.000 2.077 92 Q HA -0.391 4.000 4.340 0.084 0.000 0.206 92 Q C 0.286 176.344 176.000 0.097 0.000 0.989 92 Q CA 4.027 59.887 55.803 0.095 0.000 0.853 92 Q CB 0.420 29.183 28.738 0.041 0.000 0.907 92 Q HN 0.330 8.663 8.270 0.106 0.000 0.418 93 S N -4.589 111.180 115.700 0.116 0.000 2.526 93 S HA 0.236 4.750 4.470 0.073 0.000 0.293 93 S C 1.022 175.689 174.600 0.111 0.000 1.092 93 S CA -0.937 57.318 58.200 0.091 0.000 0.980 93 S CB 2.376 65.614 63.200 0.064 0.000 1.048 93 S HN -0.618 7.776 8.310 0.139 0.000 0.483 94 G N 3.939 112.784 108.800 0.074 0.000 2.485 94 G HA2 -0.364 3.726 3.960 0.052 0.000 0.221 94 G HA3 -0.364 3.621 3.960 0.042 0.000 0.221 94 G C 0.777 175.717 174.900 0.065 0.000 1.115 94 G CA 2.623 47.758 45.100 0.059 0.000 0.751 94 G HN 0.651 8.976 8.290 0.059 0.000 0.567 95 S N 0.233 115.975 115.700 0.070 0.000 2.442 95 S HA -0.209 4.292 4.470 0.052 0.000 0.236 95 S C 1.510 176.167 174.600 0.095 0.000 1.007 95 S CA 3.077 61.316 58.200 0.066 0.000 0.965 95 S CB -0.203 63.029 63.200 0.053 0.000 0.773 95 S HN -0.124 8.187 8.310 0.066 0.039 0.504 96 S N 0.902 116.695 115.700 0.155 0.000 2.414 96 S HA -0.180 4.401 4.470 0.186 0.000 0.227 96 S C 1.133 175.937 174.600 0.340 0.000 1.022 96 S CA 2.255 60.614 58.200 0.266 0.000 0.958 96 S CB -0.177 63.230 63.200 0.346 0.000 0.797 96 S HN 0.317 8.540 8.310 0.153 0.179 0.493 97 A N 1.985 124.906 122.820 0.168 0.000 1.908 97 A HA -0.395 3.785 4.320 -0.232 0.000 0.218 97 A C 1.724 179.290 177.584 -0.031 0.000 1.181 97 A CA 3.012 55.019 52.037 -0.051 0.000 0.627 97 A CB -0.922 18.012 19.000 -0.109 0.000 0.818 97 A HN -0.502 7.623 8.150 0.144 0.112 0.445 98 Q N -3.222 116.582 119.800 0.007 0.000 2.152 98 Q HA -0.430 3.885 4.340 -0.042 0.000 0.206 98 Q C 2.954 178.948 176.000 -0.010 0.000 0.985 98 Q CA 3.477 59.273 55.803 -0.011 0.000 0.863 98 Q CB -0.418 28.324 28.738 0.007 0.000 0.904 98 Q HN -0.255 8.028 8.270 0.031 0.006 0.422 99 Q N -1.557 118.266 119.800 0.038 0.000 2.245 99 Q HA -0.175 4.151 4.340 -0.024 0.000 0.201 99 Q C 2.048 178.041 176.000 -0.012 0.000 0.955 99 Q CA 2.323 58.139 55.803 0.022 0.000 0.870 99 Q CB -0.137 28.652 28.738 0.085 0.000 0.945 99 Q HN -0.528 7.675 8.270 0.081 0.116 0.461 100 A N 1.200 124.065 122.820 0.074 0.000 1.840 100 A HA -0.273 4.108 4.320 0.102 0.000 0.214 100 A C 1.786 179.292 177.584 -0.129 0.000 1.198 100 A CA 3.218 55.274 52.037 0.031 0.000 0.608 100 A CB -0.413 18.538 19.000 -0.081 0.000 0.839 100 A HN -0.186 7.892 8.150 0.115 0.141 0.443 101 I N -2.985 117.500 120.570 -0.142 0.000 2.493 101 I HA -0.417 3.662 4.170 -0.152 0.000 0.254 101 I C 1.968 178.021 176.117 -0.106 0.000 1.160 101 I CA 3.612 64.829 61.300 -0.138 0.000 1.445 101 I CB -0.207 37.710 38.000 -0.138 0.000 1.086 101 I HN 0.356 8.487 8.210 -0.133 0.000 0.433 102 A N -0.518 122.240 122.820 -0.104 0.000 1.897 102 A HA -0.025 4.256 4.320 -0.064 0.000 0.215 102 A C 1.065 178.582 177.584 -0.111 0.000 1.181 102 A CA 1.924 53.908 52.037 -0.088 0.000 0.620 102 A CB 0.276 19.231 19.000 -0.074 0.000 0.821 102 A HN -0.339 7.630 8.150 -0.099 0.123 0.443 103 G N -5.119 103.533 108.800 -0.248 0.000 4.110 103 G HA2 0.149 4.046 3.960 -0.106 0.000 0.292 103 G HA3 0.149 3.772 3.960 -0.562 0.000 0.292 103 G C -0.971 173.377 174.900 -0.920 0.000 1.020 103 G CA 0.189 45.036 45.100 -0.422 0.000 0.808 103 G HN -0.346 7.784 8.290 -0.267 0.000 0.474 104 L N -1.666 119.281 121.223 -0.460 0.000 2.966 104 L HA 0.197 4.101 4.340 -0.728 0.000 0.262 104 L C -0.741 176.130 176.870 0.002 0.000 1.068 104 L CA 0.288 54.929 54.840 -0.331 0.000 1.004 104 L CB 2.471 44.480 42.059 -0.084 0.000 1.629 104 L HN 0.079 8.157 8.230 -0.252 0.000 0.542 105 N N -0.435 118.239 118.700 -0.043 0.000 2.452 105 N HA -0.121 4.755 4.740 -0.051 -0.166 0.266 105 N C 1.115 176.663 175.510 0.064 0.000 1.209 105 N CA 1.435 54.470 53.050 -0.025 0.000 0.929 105 N CB -0.084 38.355 38.487 -0.080 0.000 1.063 105 N HN -0.611 7.712 8.380 -0.096 0.000 0.472 106 G N 4.850 113.695 108.800 0.075 0.000 2.168 106 G HA2 -0.460 3.538 3.960 0.063 0.000 0.257 106 G HA3 -0.460 3.530 3.960 0.050 0.000 0.257 106 G C -0.148 174.834 174.900 0.137 0.000 0.997 106 G CA 0.634 45.782 45.100 0.080 0.000 0.708 106 G HN 0.600 8.841 8.290 0.056 0.083 0.520 107 F N 2.682 122.629 119.950 -0.005 0.000 2.464 107 F HA -0.304 4.211 4.527 -0.021 0.000 0.322 107 F C -0.784 174.995 175.800 -0.036 0.000 1.244 107 F CA -0.476 57.518 58.000 -0.010 0.000 0.954 107 F CB -1.055 37.964 39.000 0.031 0.000 1.202 107 F HN -0.491 7.856 8.300 0.325 0.147 0.616 108 N N 4.745 123.360 118.700 -0.141 0.000 2.543 108 N HA -0.234 4.534 4.740 -0.104 -0.091 0.289 108 N C -0.816 174.552 175.510 -0.238 0.000 1.223 108 N CA -0.618 52.341 53.050 -0.153 0.000 1.080 108 N CB -1.577 36.844 38.487 -0.111 0.000 1.450 108 N HN -0.078 8.221 8.380 -0.124 0.006 0.501 109 I N 0.293 120.739 120.570 -0.206 0.000 2.945 109 I HA -0.142 3.876 4.170 -0.254 0.000 0.292 109 I C -0.493 175.552 176.117 -0.120 0.000 1.093 109 I CA -0.506 60.684 61.300 -0.183 0.000 1.336 109 I CB 1.255 39.194 38.000 -0.102 0.000 1.435 109 I HN -0.130 7.963 8.210 -0.163 0.019 0.593 110 L N 3.696 124.865 121.223 -0.091 0.000 2.137 110 L HA -0.259 4.047 4.340 -0.058 0.000 0.213 110 L C 0.242 177.094 176.870 -0.030 0.000 1.085 110 L CA 2.717 57.524 54.840 -0.055 0.000 0.760 110 L CB -0.228 41.807 42.059 -0.040 0.000 0.893 110 L HN 0.258 8.431 8.230 -0.095 0.000 0.434 111 N N -5.370 113.313 118.700 -0.028 0.000 2.166 111 N HA 0.077 4.834 4.740 0.028 0.000 0.213 111 N C -1.666 173.857 175.510 0.022 0.000 1.222 111 N CA 0.291 53.348 53.050 0.012 0.000 0.900 111 N CB 1.438 39.940 38.487 0.025 0.000 1.055 111 N HN -0.054 8.278 8.380 -0.045 0.021 0.515 112 K N -2.293 118.040 120.400 -0.113 0.000 2.495 112 K HA 0.346 4.458 4.320 -0.346 0.000 0.268 112 K C -2.082 174.225 176.600 -0.488 0.000 1.008 112 K CA -1.691 54.328 56.287 -0.446 0.000 0.882 112 K CB 3.371 35.532 32.500 -0.565 0.000 1.443 112 K HN -0.581 7.496 8.250 -0.113 0.105 0.447 113 R N 0.740 120.707 120.500 -0.890 0.000 2.435 113 R HA 0.218 4.617 4.340 -0.176 -0.164 0.308 113 R C -0.949 175.203 176.300 -0.246 0.000 0.975 113 R CA -0.942 54.960 56.100 -0.329 0.000 0.867 113 R CB 1.280 31.558 30.300 -0.038 0.000 1.171 113 R HN 0.334 7.273 8.270 -2.218 0.000 0.470 114 L N 7.629 128.853 121.223 0.001 0.000 2.375 114 L HA 0.096 4.561 4.340 0.208 0.000 0.276 114 L C -1.258 175.726 176.870 0.190 0.000 1.162 114 L CA -0.801 54.165 54.840 0.209 0.000 0.991 114 L CB -1.173 41.133 42.059 0.410 0.000 1.315 114 L HN 0.269 8.415 8.230 0.057 0.118 0.431 115 K N 5.035 125.517 120.400 0.138 0.000 2.316 115 K HA 0.002 4.413 4.320 0.021 -0.078 0.289 115 K C -1.503 175.053 176.600 -0.074 0.000 1.070 115 K CA 0.122 56.430 56.287 0.036 0.000 0.928 115 K CB 0.494 33.015 32.500 0.034 0.000 1.039 115 K HN -0.328 8.028 8.250 0.177 0.000 0.480 116 V N 6.329 126.149 119.914 -0.156 0.000 2.483 116 V HA 0.838 5.003 4.120 -0.373 -0.268 0.297 116 V C -1.392 174.542 176.094 -0.267 0.000 1.027 116 V CA -1.670 60.446 62.300 -0.308 0.000 0.855 116 V CB 2.140 33.706 31.823 -0.428 0.000 0.995 116 V HN -0.018 8.382 8.190 -0.106 -0.273 0.424 117 A N 7.927 130.562 122.820 -0.308 0.000 2.374 117 A HA 0.456 4.659 4.320 -0.195 0.000 0.305 117 A C -1.328 176.129 177.584 -0.211 0.000 1.053 117 A CA -1.839 50.055 52.037 -0.238 0.000 0.726 117 A CB 2.787 21.654 19.000 -0.221 0.000 1.229 117 A HN 1.056 8.842 8.150 -0.389 0.131 0.431 118 L N 2.894 124.035 121.223 -0.136 0.000 2.485 118 L HA 0.228 4.816 4.340 -0.054 -0.281 0.275 118 L C 1.100 177.994 176.870 0.039 0.000 1.207 118 L CA -0.446 54.360 54.840 -0.056 0.000 0.855 118 L CB -0.939 41.084 42.059 -0.059 0.000 1.114 118 L HN 0.562 8.709 8.230 -0.138 0.000 0.485 119 A N 4.001 126.919 122.820 0.164 0.000 2.021 119 A HA -0.043 4.442 4.320 0.275 0.000 0.216 119 A C 0.310 177.944 177.584 0.083 0.000 1.163 119 A CA 0.662 52.833 52.037 0.223 0.000 0.676 119 A CB 0.673 19.813 19.000 0.233 0.000 0.818 119 A HN 0.185 8.436 8.150 0.168 0.000 0.453 120 A N -1.219 121.628 122.820 0.045 0.000 2.521 120 A HA -0.202 4.129 4.320 0.018 0.000 0.237 120 A C -1.073 176.529 177.584 0.029 0.000 1.087 120 A CA 0.427 52.480 52.037 0.027 0.000 0.777 120 A CB 0.294 19.308 19.000 0.023 0.000 1.035 120 A HN -0.076 8.100 8.150 0.043 0.000 0.510 121 S N 1.140 116.855 115.700 0.025 0.000 2.566 121 S HA 0.100 4.584 4.470 0.023 0.000 0.324 121 S C -0.621 173.996 174.600 0.029 0.000 1.081 121 S CA 0.100 58.314 58.200 0.024 0.000 1.105 121 S CB -0.406 62.804 63.200 0.017 0.000 0.981 121 S HN 0.194 8.517 8.310 0.022 0.000 0.464 122 G N 2.945 111.769 108.800 0.041 0.000 2.362 122 G HA2 -0.155 3.825 3.960 0.032 0.000 0.288 122 G HA3 -0.155 3.985 3.960 0.043 -0.154 0.288 122 G C -2.221 172.752 174.900 0.123 0.000 1.305 122 G CA 0.311 45.442 45.100 0.052 0.000 0.910 122 G HN -0.095 8.218 8.290 0.039 0.000 0.518 123 H N -1.653 117.413 119.070 -0.006 0.000 2.770 123 H HA -0.130 4.424 4.556 -0.004 0.000 0.309 123 H C -0.904 174.417 175.328 -0.012 0.000 1.206 123 H CA 0.518 56.561 56.048 -0.008 0.000 1.147 123 H CB -0.819 28.936 29.762 -0.011 0.000 1.422 123 H HN -0.096 8.206 8.280 0.036 0.000 0.420 124 Q N -1.613 118.261 119.800 0.124 0.000 2.399 124 Q HA 0.006 4.384 4.340 0.063 0.000 0.307 124 Q C -0.047 175.992 176.000 0.065 0.000 0.933 124 Q CA -0.725 55.120 55.803 0.070 0.000 0.995 124 Q CB 0.183 28.939 28.738 0.031 0.000 1.191 124 Q HN -0.072 8.246 8.270 0.080 0.000 0.426 125 R N 0.778 121.344 120.500 0.111 0.000 2.056 125 R HA -0.042 4.327 4.340 0.048 0.000 0.227 125 R C -0.757 175.573 176.300 0.051 0.000 1.149 125 R CA 1.040 57.187 56.100 0.078 0.000 0.937 125 R CB -1.385 28.980 30.300 0.109 0.000 0.835 125 R HN 0.247 8.542 8.270 0.205 0.097 0.430 126 P HA -0.031 4.400 4.420 0.018 0.000 0.275 126 P C -0.814 176.490 177.300 0.007 0.000 1.266 126 P CA -0.498 62.614 63.100 0.019 0.000 0.793 126 P CB 0.712 32.413 31.700 0.003 0.000 1.074 127 G N -2.075 106.725 108.800 -0.000 0.000 4.921 127 G HA2 0.145 4.101 3.960 -0.006 0.000 0.248 127 G HA3 0.145 4.104 3.960 -0.002 0.000 0.248 127 G C -1.432 173.463 174.900 -0.009 0.000 1.026 127 G CA -0.126 44.972 45.100 -0.004 0.000 0.825 127 G HN -0.116 8.173 8.290 -0.001 0.000 0.538 128 I N -5.181 115.380 120.570 -0.014 0.000 6.394 128 I HA -0.485 3.674 4.170 -0.018 0.000 0.126 128 I C -0.068 176.043 176.117 -0.010 0.000 1.475 128 I CA 0.026 61.317 61.300 -0.015 0.000 2.490 128 I CB -1.615 36.374 38.000 -0.018 0.000 2.800 128 I HN -0.256 7.944 8.210 -0.017 0.000 0.287 129 A N 7.788 130.604 122.820 -0.007 0.000 1.888 129 A HA -0.350 3.968 4.320 -0.003 0.000 0.344 129 A C 0.609 178.192 177.584 -0.002 0.000 1.767 129 A CA 1.070 53.105 52.037 -0.004 0.000 1.063 129 A CB -1.198 17.800 19.000 -0.004 0.000 1.470 129 A HN 0.517 8.662 8.150 -0.008 0.000 0.706 130 G N 0.725 109.524 108.800 -0.002 0.000 2.470 130 G HA2 -0.325 3.635 3.960 -0.002 0.000 0.286 130 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 130 G C -0.626 174.274 174.900 0.001 0.000 1.115 130 G CA -0.077 45.022 45.100 -0.001 0.000 1.122 130 G HN 0.158 8.422 8.290 -0.004 0.024 0.522 131 A N -0.888 121.933 122.820 0.001 0.000 2.439 131 A HA -0.206 4.116 4.320 0.002 0.000 0.686 131 A C -1.214 176.372 177.584 0.003 0.000 0.142 131 A CA 0.559 52.597 52.037 0.002 0.000 0.040 131 A CB 0.306 19.308 19.000 0.003 0.000 3.973 131 A HN -0.022 8.128 8.150 -0.000 0.000 0.548 132 V N -1.061 118.855 119.914 0.004 0.000 3.078 132 V HA 0.307 4.430 4.120 0.004 0.000 0.311 132 V C -0.792 175.306 176.094 0.006 0.000 1.138 132 V CA -1.123 61.179 62.300 0.005 0.000 1.007 132 V CB 2.245 34.071 31.823 0.005 0.000 1.045 132 V HN -0.010 8.182 8.190 0.004 0.000 0.432 133 G N 1.091 109.895 108.800 0.007 0.000 2.800 133 G HA2 0.240 4.205 3.960 0.009 0.000 0.340 133 G HA3 0.240 4.204 3.960 0.007 0.000 0.340 133 G C -1.076 173.829 174.900 0.009 0.000 1.089 133 G CA -0.194 44.911 45.100 0.008 0.000 1.144 133 G HN 0.205 8.499 8.290 0.006 0.000 0.461 134 D N 1.531 121.939 120.400 0.013 0.000 9.143 134 D HA -0.418 4.235 4.640 0.021 0.000 0.348 134 D C -0.016 176.293 176.300 0.014 0.000 2.867 134 D CA 0.914 54.924 54.000 0.017 0.000 2.085 134 D CB 0.528 41.338 40.800 0.017 0.000 1.165 134 D HN -0.378 8.000 8.370 0.013 0.000 1.153 135 G N -0.986 107.824 108.800 0.017 0.000 4.197 135 G HA2 -0.009 3.956 3.960 0.008 0.000 0.197 135 G HA3 -0.009 3.958 3.960 0.012 0.000 0.197 135 G C -1.396 173.515 174.900 0.018 0.000 1.033 135 G CA 0.735 45.843 45.100 0.013 0.000 0.876 135 G HN 0.742 9.046 8.290 0.024 0.000 0.314 136 N N -0.368 118.350 118.700 0.030 0.000 3.355 136 N HA -0.035 4.735 4.740 0.049 0.000 0.238 136 N C -1.050 174.495 175.510 0.059 0.000 1.466 136 N CA -0.274 52.802 53.050 0.043 0.000 0.882 136 N CB 0.777 39.283 38.487 0.031 0.000 1.406 136 N HN -0.446 7.953 8.380 0.031 0.000 0.500 137 G N -1.890 106.958 108.800 0.079 0.000 2.337 137 G HA2 -0.145 3.846 3.960 0.052 0.000 0.134 137 G HA3 -0.145 3.845 3.960 0.049 0.000 0.134 137 G C -1.182 173.780 174.900 0.103 0.000 1.052 137 G CA -0.452 44.690 45.100 0.070 0.000 0.737 137 G HN 0.131 8.473 8.290 0.087 0.000 0.485 138 Y N -0.143 120.156 120.300 -0.001 0.000 2.205 138 Y HA 0.433 4.982 4.550 -0.001 0.000 0.292 138 Y C 1.106 177.006 175.900 -0.001 0.000 1.119 138 Y CA 1.650 59.749 58.100 -0.001 0.000 1.117 138 Y CB 0.387 38.847 38.460 -0.001 0.000 1.037 138 Y HN -0.006 8.406 8.280 0.220 0.000 0.510 139 L N 0.000 121.284 121.223 0.102 0.000 2.949 139 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 139 L CA 0.000 54.848 54.840 0.014 0.000 0.813 139 L CB 0.000 42.109 42.059 0.084 0.000 0.961 139 L HN 0.000 8.355 8.230 0.209 0.000 0.502