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 2ki6_1_F DATA FIRST_RESID 1 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEK 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 E HA 0.000 4.357 4.350 0.011 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 K N 1.649 122.056 120.400 0.012 0.000 2.468 2 K HA 0.443 4.900 4.320 0.014 -0.128 0.252 2 K C -1.455 175.151 176.600 0.010 0.000 0.932 2 K CA -1.019 55.274 56.287 0.011 0.000 0.794 2 K CB 2.012 34.515 32.500 0.005 0.000 1.241 2 K HN 0.170 8.426 8.250 0.009 0.000 0.428 3 L N 0.840 122.070 121.223 0.013 0.000 3.217 3 L HA 0.374 4.719 4.340 0.008 0.000 0.288 3 L C -1.192 175.682 176.870 0.006 0.000 1.202 3 L CA -0.744 54.104 54.840 0.013 0.000 1.027 3 L CB 2.593 44.669 42.059 0.029 0.000 1.427 3 L HN 0.384 8.541 8.230 0.014 0.080 0.600 4 G N -1.504 107.295 108.800 -0.002 0.000 2.501 4 G HA2 -0.300 3.650 3.960 -0.018 0.000 0.213 4 G HA3 -0.300 3.954 3.960 -0.015 -0.303 0.213 4 G C -2.576 172.308 174.900 -0.027 0.000 1.158 4 G CA -0.435 44.656 45.100 -0.015 0.000 1.079 4 G HN -0.931 7.359 8.290 0.000 0.000 0.586 5 K N -0.359 120.016 120.400 -0.043 0.000 2.508 5 K HA 0.675 5.045 4.320 -0.087 -0.103 0.260 5 K C -2.572 173.976 176.600 -0.087 0.000 0.949 5 K CA -0.726 55.518 56.287 -0.072 0.000 0.834 5 K CB 5.358 37.819 32.500 -0.064 0.000 1.365 5 K HN 0.364 8.483 8.250 -0.039 0.107 0.437 6 L N 2.671 123.798 121.223 -0.160 0.000 2.406 6 L HA 0.778 5.260 4.340 -0.071 -0.184 0.272 6 L C -2.709 174.036 176.870 -0.208 0.000 0.980 6 L CA -1.502 53.239 54.840 -0.164 0.000 0.831 6 L CB 4.065 46.022 42.059 -0.169 0.000 1.253 6 L HN 0.776 8.869 8.230 -0.229 0.000 0.406 7 Q N 4.895 124.696 119.800 0.002 0.000 2.243 7 Q HA 0.484 5.029 4.340 0.342 0.000 0.252 7 Q C -0.486 175.683 176.000 0.282 0.000 0.909 7 Q CA -2.460 53.489 55.803 0.243 0.000 0.922 7 Q CB 0.842 29.782 28.738 0.336 0.000 1.215 7 Q HN 0.354 8.633 8.270 0.015 0.000 0.427 8 Y N -1.324 119.083 120.300 0.180 0.000 2.609 8 Y HA 0.498 5.297 4.550 0.156 -0.155 0.336 8 Y C -2.726 173.222 175.900 0.081 0.000 1.129 8 Y CA -3.597 54.584 58.100 0.135 0.000 1.040 8 Y CB 2.760 41.308 38.460 0.146 0.000 1.310 8 Y HN -0.064 8.612 8.280 0.660 0.000 0.460 9 S N -0.343 115.452 115.700 0.158 0.000 2.745 9 S HA 0.398 4.968 4.470 -0.068 -0.140 0.283 9 S C -0.857 173.724 174.600 -0.031 0.000 1.170 9 S CA -0.792 57.414 58.200 0.010 0.000 1.119 9 S CB 1.035 64.269 63.200 0.057 0.000 1.035 9 S HN 0.941 9.251 8.310 0.218 0.130 0.483 10 L N 5.815 126.959 121.223 -0.132 0.000 2.282 10 L HA 0.894 5.455 4.340 -0.034 -0.242 0.288 10 L C -0.651 176.211 176.870 -0.013 0.000 1.033 10 L CA -1.156 53.633 54.840 -0.085 0.000 0.807 10 L CB 0.936 42.896 42.059 -0.166 0.000 1.209 10 L HN -0.038 8.055 8.230 -0.228 0.000 0.423 11 D N 0.511 120.923 120.400 0.019 0.000 2.450 11 D HA 0.507 5.241 4.640 0.158 0.000 0.238 11 D C -1.430 174.933 176.300 0.104 0.000 1.020 11 D CA -1.880 52.164 54.000 0.074 0.000 1.010 11 D CB 3.842 44.644 40.800 0.003 0.000 1.342 11 D HN 0.460 8.830 8.370 0.001 0.000 0.530 12 Y N -4.260 116.049 120.300 0.016 0.000 2.468 12 Y HA 0.507 5.027 4.550 -0.050 0.000 0.342 12 Y C -2.023 173.880 175.900 0.006 0.000 1.021 12 Y CA -2.253 55.843 58.100 -0.008 0.000 1.079 12 Y CB 2.373 40.820 38.460 -0.022 0.000 1.226 12 Y HN 0.149 8.499 8.280 0.116 0.000 0.460 13 D N 2.783 123.169 120.400 -0.024 0.000 2.408 13 D HA 0.273 4.679 4.640 -0.390 0.000 0.243 13 D C -0.703 175.590 176.300 -0.011 0.000 1.075 13 D CA -1.765 52.129 54.000 -0.177 0.000 0.832 13 D CB 2.715 43.414 40.800 -0.168 0.000 1.162 13 D HN 0.138 8.555 8.370 0.078 0.000 0.515 14 F N 2.489 122.439 119.950 -0.000 0.000 2.641 14 F HA 0.388 4.987 4.527 0.119 0.000 0.302 14 F C -0.262 175.572 175.800 0.056 0.000 1.098 14 F CA -1.074 56.956 58.000 0.049 0.000 1.318 14 F CB -0.208 38.789 39.000 -0.006 0.000 1.035 14 F HN 0.373 8.179 8.300 -0.824 0.000 0.551 15 Q N 2.591 122.258 119.800 -0.221 0.000 2.287 15 Q HA -0.052 4.296 4.340 0.013 0.000 0.201 15 Q C 1.121 177.105 176.000 -0.026 0.000 0.946 15 Q CA 1.298 57.029 55.803 -0.120 0.000 0.868 15 Q CB 0.795 29.379 28.738 -0.256 0.000 0.967 15 Q HN 0.387 8.778 8.270 -0.369 -0.343 0.516 16 N N -1.695 116.975 118.700 -0.050 0.000 2.322 16 N HA -0.052 4.681 4.740 -0.010 0.000 0.181 16 N C 0.174 175.692 175.510 0.015 0.000 1.088 16 N CA -0.069 52.969 53.050 -0.021 0.000 0.885 16 N CB 1.034 39.492 38.487 -0.049 0.000 1.013 16 N HN -0.019 8.748 8.380 -0.104 -0.449 0.472 17 N N -1.037 117.699 118.700 0.060 0.000 2.765 17 N HA -0.353 4.651 4.740 0.229 -0.126 0.254 17 N C -2.446 173.100 175.510 0.060 0.000 1.094 17 N CA 1.307 54.430 53.050 0.121 0.000 0.680 17 N CB -1.585 36.961 38.487 0.097 0.000 0.902 17 N HN -0.428 8.129 8.380 0.045 -0.150 0.557 18 Q N -7.252 112.580 119.800 0.055 0.000 2.353 18 Q HA 0.548 5.098 4.340 0.059 -0.175 0.275 18 Q C -1.774 174.253 176.000 0.045 0.000 1.029 18 Q CA -1.572 54.249 55.803 0.030 0.000 0.848 18 Q CB 3.874 32.583 28.738 -0.048 0.000 1.390 18 Q HN -0.614 7.731 8.270 0.058 -0.040 0.401 19 L N 1.706 122.974 121.223 0.076 0.000 2.292 19 L HA 0.311 4.757 4.340 0.030 -0.088 0.284 19 L C -1.127 175.695 176.870 -0.080 0.000 1.065 19 L CA -0.681 54.158 54.840 -0.001 0.000 0.806 19 L CB 1.491 43.486 42.059 -0.106 0.000 1.175 19 L HN 0.021 8.361 8.230 0.183 0.000 0.431 20 L N 5.406 126.595 121.223 -0.056 0.000 2.282 20 L HA 0.351 4.639 4.340 -0.088 0.000 0.287 20 L C -1.447 175.410 176.870 -0.021 0.000 1.075 20 L CA -1.874 52.932 54.840 -0.056 0.000 0.839 20 L CB -0.161 41.874 42.059 -0.041 0.000 1.219 20 L HN 1.198 9.296 8.230 -0.023 0.118 0.434 21 V N 8.455 128.370 119.914 0.001 0.000 2.229 21 V HA -0.030 4.133 4.120 0.071 0.000 0.245 21 V C -0.926 175.274 176.094 0.176 0.000 1.243 21 V CA 0.430 62.804 62.300 0.123 0.000 1.176 21 V CB -1.051 30.961 31.823 0.314 0.000 1.323 21 V HN -0.004 8.148 8.190 -0.064 0.000 0.499 22 G N 8.527 117.404 108.800 0.129 0.000 2.663 22 G HA2 0.228 4.285 3.960 0.161 0.000 0.320 22 G HA3 0.228 4.285 3.960 0.109 -0.031 0.320 22 G C -1.339 173.693 174.900 0.220 0.000 0.937 22 G CA -1.178 44.012 45.100 0.151 0.000 1.332 22 G HN -0.226 8.085 8.290 0.077 0.025 0.461 23 I N 3.520 124.262 120.570 0.285 0.000 2.662 23 I HA 0.144 4.623 4.170 0.426 -0.054 0.291 23 I C -1.402 174.865 176.117 0.250 0.000 1.046 23 I CA -2.194 59.308 61.300 0.337 0.000 1.361 23 I CB 1.051 39.266 38.000 0.358 0.000 1.429 23 I HN -0.664 7.713 8.210 0.278 0.000 0.558 24 I N 1.700 122.410 120.570 0.233 0.000 2.364 24 I HA -0.071 4.196 4.170 0.161 0.000 0.241 24 I C -0.256 175.940 176.117 0.133 0.000 1.082 24 I CA 2.279 63.683 61.300 0.174 0.000 1.401 24 I CB 1.018 39.127 38.000 0.181 0.000 1.126 24 I HN 0.977 9.206 8.210 0.267 0.141 0.429 25 Q N -6.689 113.176 119.800 0.108 0.000 2.943 25 Q HA 0.211 4.593 4.340 0.070 0.000 0.305 25 Q C -2.671 173.347 176.000 0.030 0.000 0.873 25 Q CA -0.822 55.017 55.803 0.060 0.000 0.773 25 Q CB 1.740 30.494 28.738 0.028 0.000 1.501 25 Q HN -0.684 7.658 8.270 0.120 0.000 0.442 26 A N -1.629 121.193 122.820 0.004 0.000 2.350 26 A HA 0.885 5.353 4.320 -0.014 -0.157 0.324 26 A C -2.374 175.195 177.584 -0.025 0.000 1.118 26 A CA -1.996 50.037 52.037 -0.007 0.000 0.783 26 A CB 3.280 22.287 19.000 0.012 0.000 1.236 26 A HN -0.112 8.032 8.150 -0.009 0.000 0.457 27 A N 0.848 123.647 122.820 -0.035 0.000 2.386 27 A HA 0.662 5.178 4.320 -0.036 -0.218 0.311 27 A C -1.490 176.074 177.584 -0.032 0.000 1.068 27 A CA -2.106 49.906 52.037 -0.041 0.000 0.743 27 A CB 3.290 22.251 19.000 -0.065 0.000 1.258 27 A HN 1.153 9.159 8.150 -0.039 0.120 0.429 28 E N -0.663 119.521 120.200 -0.027 0.000 2.298 28 E HA -0.418 3.921 4.350 -0.018 0.000 0.235 28 E C -1.177 175.416 176.600 -0.011 0.000 1.167 28 E CA 0.892 57.281 56.400 -0.020 0.000 0.708 28 E CB -2.378 27.308 29.700 -0.024 0.000 1.236 28 E HN 0.235 8.927 8.360 -0.027 -0.348 0.386 29 L N -0.981 120.238 121.223 -0.007 0.000 2.349 29 L HA 0.290 4.822 4.340 0.001 -0.191 0.275 29 L C -1.520 175.349 176.870 -0.002 0.000 1.115 29 L CA -2.011 52.828 54.840 -0.001 0.000 0.820 29 L CB 0.092 42.155 42.059 0.005 0.000 1.135 29 L HN -0.723 7.502 8.230 -0.008 0.000 0.445 30 P HA -0.020 4.397 4.420 -0.006 0.000 0.271 30 P C -1.475 175.821 177.300 -0.007 0.000 1.233 30 P CA -0.442 62.655 63.100 -0.006 0.000 0.789 30 P CB 0.655 32.350 31.700 -0.007 0.000 0.951 31 A N -0.433 122.382 122.820 -0.008 0.000 2.264 31 A HA 0.447 4.764 4.320 -0.005 0.000 0.304 31 A C -0.550 177.026 177.584 -0.014 0.000 1.100 31 A CA -0.843 51.189 52.037 -0.009 0.000 0.839 31 A CB 2.401 21.396 19.000 -0.009 0.000 1.121 31 A HN 0.063 8.207 8.150 -0.009 0.000 0.496 32 L N -1.377 119.838 121.223 -0.014 0.000 2.718 32 L HA 0.279 4.608 4.340 -0.018 0.000 0.247 32 L C -0.526 176.335 176.870 -0.015 0.000 1.028 32 L CA 0.911 55.741 54.840 -0.017 0.000 1.031 32 L CB 1.986 44.030 42.059 -0.025 0.000 1.910 32 L HN 0.026 8.250 8.230 -0.010 0.000 0.526 33 D N -0.448 119.944 120.400 -0.013 0.000 2.304 33 D HA 0.031 4.653 4.640 -0.030 0.000 0.247 33 D C -0.335 175.942 176.300 -0.039 0.000 1.089 33 D CA 0.123 54.108 54.000 -0.025 0.000 0.910 33 D CB 1.627 42.418 40.800 -0.015 0.000 1.199 33 D HN -0.819 7.546 8.370 -0.008 0.000 0.426 34 M N 5.238 124.799 119.600 -0.066 0.000 2.327 34 M HA -0.176 4.272 4.480 -0.054 0.000 0.353 34 M C 0.376 176.646 176.300 -0.050 0.000 1.539 34 M CA 1.384 56.644 55.300 -0.067 0.000 1.039 34 M CB -0.207 32.332 32.600 -0.101 0.000 1.967 34 M HN 0.343 8.578 8.290 -0.092 0.000 0.459 35 G N 5.883 114.661 108.800 -0.036 0.000 2.906 35 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.196 35 G HA3 -0.148 3.797 3.960 -0.025 0.000 0.196 35 G C -0.658 174.231 174.900 -0.018 0.000 2.215 35 G CA -0.334 44.750 45.100 -0.026 0.000 1.518 35 G HN 0.314 8.583 8.290 -0.034 0.000 0.495 36 G N 1.010 109.801 108.800 -0.014 0.000 4.569 36 G HA2 -0.037 3.917 3.960 -0.011 0.000 0.221 36 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.221 36 G C -1.516 173.382 174.900 -0.003 0.000 0.778 36 G CA 0.834 45.929 45.100 -0.009 0.000 1.115 36 G HN 0.079 8.360 8.290 -0.015 0.000 0.774 37 T N -2.293 112.260 114.554 -0.001 0.000 2.843 37 T HA 0.320 4.676 4.350 0.009 0.000 0.302 37 T C -1.897 172.810 174.700 0.013 0.000 1.232 37 T CA -1.377 60.728 62.100 0.009 0.000 1.009 37 T CB 2.264 71.142 68.868 0.017 0.000 1.254 37 T HN -0.707 7.530 8.240 -0.005 0.000 0.504 38 S N -1.557 114.158 115.700 0.025 0.000 2.740 38 S HA 0.168 4.652 4.470 0.023 0.000 0.300 38 S C -2.005 172.634 174.600 0.065 0.000 1.147 38 S CA -0.929 57.290 58.200 0.030 0.000 0.871 38 S CB 3.197 66.404 63.200 0.012 0.000 1.173 38 S HN -0.026 8.301 8.310 0.029 0.000 0.510 39 D N 1.346 121.795 120.400 0.081 0.000 2.930 39 D HA 0.810 5.838 4.640 0.151 -0.297 0.304 39 D C -1.591 174.811 176.300 0.169 0.000 1.298 39 D CA -2.637 51.449 54.000 0.144 0.000 0.949 39 D CB 0.745 41.661 40.800 0.194 0.000 1.013 39 D HN 0.492 9.323 8.370 0.053 -0.429 0.510 40 P HA 0.142 4.785 4.420 0.050 -0.193 0.276 40 P C -1.738 175.752 177.300 0.317 0.000 1.243 40 P CA -0.479 62.707 63.100 0.143 0.000 0.768 40 P CB -0.011 31.744 31.700 0.091 0.000 0.856 41 Y N 2.994 123.378 120.300 0.141 0.000 2.406 41 Y HA 0.366 5.067 4.550 0.251 0.000 0.340 41 Y C -2.769 173.202 175.900 0.118 0.000 0.975 41 Y CA -2.629 55.532 58.100 0.101 0.000 1.056 41 Y CB 2.834 41.213 38.460 -0.135 0.000 1.210 41 Y HN 1.379 9.503 8.280 -0.034 0.136 0.448 42 V N 1.113 121.145 119.914 0.196 0.000 2.470 42 V HA 0.258 4.506 4.120 -0.042 -0.153 0.276 42 V C -0.663 175.522 176.094 0.151 0.000 1.040 42 V CA -0.988 61.364 62.300 0.086 0.000 1.008 42 V CB -0.060 31.847 31.823 0.140 0.000 0.990 42 V HN -0.029 8.360 8.190 0.331 0.000 0.477 43 K N 5.664 126.075 120.400 0.018 0.000 2.347 43 K HA 0.517 5.170 4.320 0.301 -0.152 0.262 43 K C -0.010 176.711 176.600 0.202 0.000 1.052 43 K CA -2.342 54.059 56.287 0.190 0.000 0.946 43 K CB 0.282 32.880 32.500 0.163 0.000 1.220 43 K HN 0.952 9.027 8.250 -0.118 0.104 0.450 44 V N 1.182 121.135 119.914 0.065 0.000 2.450 44 V HA -0.015 4.000 4.120 -0.175 0.000 0.281 44 V C -1.552 174.539 176.094 -0.005 0.000 1.019 44 V CA 0.747 62.916 62.300 -0.218 0.000 1.062 44 V CB -0.553 30.619 31.823 -1.085 0.000 0.979 44 V HN -0.364 7.875 8.190 0.082 0.000 0.477 45 F N 7.181 127.024 119.950 -0.178 0.000 2.618 45 F HA 0.485 4.981 4.527 -0.053 0.000 0.332 45 F C -1.282 174.529 175.800 0.018 0.000 1.061 45 F CA -1.735 56.224 58.000 -0.068 0.000 0.974 45 F CB 4.726 43.687 39.000 -0.065 0.000 1.310 45 F HN 0.230 8.622 8.300 0.155 0.000 0.491 46 L N -2.001 119.333 121.223 0.185 0.000 2.376 46 L HA 0.403 4.873 4.340 0.216 0.000 0.258 46 L C -0.474 176.482 176.870 0.144 0.000 1.013 46 L CA -1.620 53.324 54.840 0.175 0.000 0.822 46 L CB 4.235 46.376 42.059 0.136 0.000 1.388 46 L HN 0.140 8.448 8.230 0.130 0.000 0.413 47 L N 0.085 121.387 121.223 0.132 0.000 2.367 47 L HA 0.330 4.729 4.340 0.099 0.000 0.215 47 L C -0.898 176.016 176.870 0.072 0.000 1.197 47 L CA -0.323 54.576 54.840 0.099 0.000 0.836 47 L CB -1.734 40.382 42.059 0.094 0.000 1.242 47 L HN -0.153 8.170 8.230 0.155 0.000 0.553 48 P HA -0.381 4.060 4.420 0.035 0.000 0.229 48 P C 0.693 178.006 177.300 0.022 0.000 1.152 48 P CA 2.690 65.812 63.100 0.037 0.000 0.915 48 P CB -0.348 31.371 31.700 0.032 0.000 0.784 49 D N -3.009 117.405 120.400 0.022 0.000 2.192 49 D HA -0.270 4.363 4.640 -0.012 0.000 0.189 49 D C 1.182 177.469 176.300 -0.021 0.000 1.007 49 D CA 2.290 56.287 54.000 -0.004 0.000 0.859 49 D CB 0.240 41.036 40.800 -0.007 0.000 0.936 49 D HN 0.095 8.470 8.370 0.037 0.017 0.447 50 K N -6.715 113.679 120.400 -0.011 0.000 2.914 50 K HA -0.416 3.879 4.320 -0.042 0.000 0.253 50 K C -0.517 176.041 176.600 -0.071 0.000 0.986 50 K CA 1.290 57.554 56.287 -0.039 0.000 0.730 50 K CB -3.014 29.470 32.500 -0.027 0.000 1.228 50 K HN 0.430 8.601 8.250 0.017 0.089 0.483 51 K N -0.057 120.295 120.400 -0.079 0.000 2.997 51 K HA -0.084 4.189 4.320 -0.080 0.000 0.249 51 K C -1.703 174.842 176.600 -0.092 0.000 1.284 51 K CA -0.119 56.112 56.287 -0.093 0.000 1.245 51 K CB -1.201 31.231 32.500 -0.113 0.000 1.670 51 K HN -0.146 8.360 8.250 -0.077 -0.303 0.385 52 K N -3.118 117.239 120.400 -0.071 0.000 2.806 52 K HA -0.018 4.308 4.320 0.010 0.000 0.293 52 K C -2.839 173.703 176.600 -0.096 0.000 1.135 52 K CA -0.027 56.257 56.287 -0.004 0.000 0.960 52 K CB 1.304 33.885 32.500 0.134 0.000 1.374 52 K HN -0.714 7.400 8.250 -0.101 0.075 0.400 53 K N 4.283 124.640 120.400 -0.071 0.000 2.690 53 K HA 0.453 4.713 4.320 -0.387 -0.172 0.264 53 K C -2.027 174.564 176.600 -0.015 0.000 1.040 53 K CA 0.185 56.339 56.287 -0.221 0.000 0.946 53 K CB 2.221 34.518 32.500 -0.340 0.000 1.268 53 K HN 0.001 8.271 8.250 0.033 0.000 0.473 54 F N 6.114 125.974 119.950 -0.150 0.000 2.540 54 F HA 0.266 4.767 4.527 -0.044 0.000 0.317 54 F C -2.364 173.422 175.800 -0.023 0.000 1.104 54 F CA -0.734 57.230 58.000 -0.061 0.000 0.913 54 F CB 4.113 43.114 39.000 0.001 0.000 1.170 54 F HN -0.122 8.170 8.300 -0.014 0.000 0.450 55 E N 7.313 127.015 120.200 -0.830 0.000 2.145 55 E HA 0.250 4.542 4.350 -0.097 0.000 0.270 55 E C -0.616 175.463 176.600 -0.867 0.000 0.906 55 E CA -1.728 54.328 56.400 -0.573 0.000 0.761 55 E CB 2.220 31.607 29.700 -0.520 0.000 1.116 55 E HN 0.211 7.851 8.360 -1.200 0.000 0.408 56 T N 2.390 116.781 114.554 -0.273 0.000 2.726 56 T HA 0.027 4.343 4.350 -0.057 0.000 0.294 56 T C -0.086 174.323 174.700 -0.485 0.000 1.013 56 T CA -0.711 61.288 62.100 -0.168 0.000 0.996 56 T CB 1.185 70.134 68.868 0.135 0.000 1.016 56 T HN -0.183 8.125 8.240 0.113 0.000 0.529 57 K N 2.166 122.211 120.400 -0.592 0.000 2.349 57 K HA -0.110 3.863 4.320 -0.578 0.000 0.288 57 K C -0.383 175.668 176.600 -0.915 0.000 1.058 57 K CA -0.408 55.472 56.287 -0.678 0.000 0.953 57 K CB 0.586 32.722 32.500 -0.607 0.000 0.997 57 K HN 0.033 8.280 8.250 -0.620 -0.369 0.477 58 V N 4.945 124.415 119.914 -0.740 0.000 2.644 58 V HA -0.223 3.591 4.120 -0.511 0.000 0.305 58 V C -1.328 174.460 176.094 -0.510 0.000 1.053 58 V CA 0.933 62.865 62.300 -0.613 0.000 1.186 58 V CB 0.550 32.005 31.823 -0.612 0.000 0.895 58 V HN 0.289 8.055 8.190 -0.706 0.000 0.490 59 H N 7.893 126.965 119.070 0.003 0.000 2.643 59 H HA 0.251 4.831 4.556 0.040 0.000 0.259 59 H C -1.140 174.226 175.328 0.063 0.000 1.298 59 H CA -2.332 53.741 56.048 0.041 0.000 1.301 59 H CB -0.401 29.396 29.762 0.058 0.000 1.422 59 H HN 0.247 8.441 8.280 -0.143 0.000 0.521 60 R N 3.546 124.125 120.500 0.130 0.000 2.504 60 R HA -0.301 4.517 4.340 0.125 -0.403 0.291 60 R C -0.329 176.034 176.300 0.105 0.000 0.974 60 R CA 0.089 56.258 56.100 0.115 0.000 1.077 60 R CB -0.701 29.655 30.300 0.092 0.000 0.926 60 R HN 0.379 8.706 8.270 0.096 0.000 0.407 61 K N 3.233 123.687 120.400 0.089 0.000 4.814 61 K HA -0.588 3.874 4.320 0.055 -0.108 0.295 61 K C -1.003 175.635 176.600 0.064 0.000 0.828 61 K CA 0.969 57.294 56.287 0.064 0.000 0.895 61 K CB -2.682 29.845 32.500 0.046 0.000 1.810 61 K HN 0.943 9.730 8.250 0.093 -0.482 0.418 62 T N -0.380 114.216 114.554 0.071 0.000 3.295 62 T HA 0.115 4.490 4.350 0.041 0.000 0.331 62 T C -1.692 173.033 174.700 0.041 0.000 1.142 62 T CA -0.826 61.308 62.100 0.057 0.000 1.078 62 T CB 1.000 69.913 68.868 0.075 0.000 1.150 62 T HN 0.361 8.648 8.240 0.078 0.000 0.465 63 L N 3.252 124.487 121.223 0.020 0.000 2.693 63 L HA 0.233 4.581 4.340 0.014 0.000 0.235 63 L C -1.260 175.607 176.870 -0.004 0.000 1.127 63 L CA -0.509 54.336 54.840 0.009 0.000 0.914 63 L CB 0.145 42.206 42.059 0.004 0.000 1.193 63 L HN 0.214 8.454 8.230 0.017 0.000 0.502 64 N N -2.138 116.557 118.700 -0.008 0.000 2.639 64 N HA 0.500 5.459 4.740 -0.025 -0.234 0.265 64 N C -2.722 172.773 175.510 -0.025 0.000 1.689 64 N CA -1.213 51.825 53.050 -0.020 0.000 0.813 64 N CB 2.392 40.867 38.487 -0.019 0.000 1.353 64 N HN -0.818 7.496 8.380 0.000 0.066 0.510 65 P HA 0.221 4.628 4.420 -0.020 0.000 0.284 65 P C -1.416 175.839 177.300 -0.075 0.000 1.258 65 P CA -0.681 62.372 63.100 -0.079 0.000 0.824 65 P CB 1.213 32.791 31.700 -0.204 0.000 1.038 66 V N -4.750 115.162 119.914 -0.002 0.000 2.715 66 V HA 0.289 4.438 4.120 0.048 0.000 0.310 66 V C -1.204 174.995 176.094 0.175 0.000 1.054 66 V CA -1.261 61.073 62.300 0.055 0.000 0.928 66 V CB 2.758 34.604 31.823 0.039 0.000 1.007 66 V HN -0.327 7.878 8.190 0.024 0.000 0.437 67 F N 6.029 125.996 119.950 0.028 0.000 1.982 67 F HA 0.010 4.589 4.527 0.087 0.000 0.353 67 F C -0.985 174.876 175.800 0.102 0.000 0.954 67 F CA 0.741 58.794 58.000 0.089 0.000 1.114 67 F CB 1.613 40.715 39.000 0.170 0.000 1.407 67 F HN 0.160 8.584 8.300 0.208 0.000 0.526 68 N N 0.626 119.561 118.700 0.392 0.000 2.643 68 N HA -0.329 4.771 4.740 0.267 -0.200 0.267 68 N C -1.973 173.763 175.510 0.378 0.000 1.158 68 N CA 0.366 53.590 53.050 0.290 0.000 0.684 68 N CB -0.466 38.112 38.487 0.152 0.000 0.879 68 N HN -0.029 8.582 8.380 0.384 0.000 0.553 69 E N -0.741 119.722 120.200 0.437 0.000 2.373 69 E HA -0.102 4.533 4.350 0.475 0.000 0.263 69 E C -0.451 176.263 176.600 0.191 0.000 1.073 69 E CA -0.130 56.492 56.400 0.371 0.000 0.894 69 E CB 0.967 30.865 29.700 0.329 0.000 1.008 69 E HN -0.110 8.492 8.360 0.404 0.000 0.420 70 Q N 3.384 123.226 119.800 0.071 0.000 2.398 70 Q HA 0.060 4.439 4.340 0.064 0.000 0.251 70 Q C -1.268 174.666 176.000 -0.110 0.000 0.999 70 Q CA -0.676 55.128 55.803 0.002 0.000 0.874 70 Q CB 0.020 28.753 28.738 -0.009 0.000 1.215 70 Q HN 0.190 8.502 8.270 0.071 0.000 0.470 71 F N 9.017 128.869 119.950 -0.163 0.000 2.405 71 F HA 0.290 4.573 4.527 -0.408 0.000 0.355 71 F C -1.994 173.770 175.800 -0.061 0.000 1.121 71 F CA -2.219 55.672 58.000 -0.182 0.000 1.112 71 F CB 1.381 40.363 39.000 -0.030 0.000 1.126 71 F HN -0.255 8.147 8.300 0.171 0.000 0.481 72 T N 11.378 125.747 114.554 -0.309 0.000 2.747 72 T HA 0.100 4.347 4.350 -0.334 -0.097 0.301 72 T C -1.111 173.206 174.700 -0.638 0.000 0.952 72 T CA 0.411 62.281 62.100 -0.384 0.000 0.983 72 T CB -0.009 68.766 68.868 -0.155 0.000 0.930 72 T HN 0.543 8.782 8.240 -0.001 0.000 0.494 73 F N 9.314 128.748 119.950 -0.860 0.000 2.662 73 F HA -0.128 3.941 4.527 -0.763 0.000 0.343 73 F C -1.257 174.385 175.800 -0.264 0.000 1.302 73 F CA -0.952 56.665 58.000 -0.638 0.000 1.142 73 F CB 0.027 38.752 39.000 -0.460 0.000 1.524 73 F HN 0.180 8.209 8.300 -0.452 0.000 0.668 74 K N 7.155 127.295 120.400 -0.433 0.000 2.163 74 K HA -0.133 4.051 4.320 -0.226 0.000 0.267 74 K C -1.215 175.092 176.600 -0.488 0.000 1.098 74 K CA -0.005 56.082 56.287 -0.333 0.000 1.062 74 K CB -1.721 30.660 32.500 -0.198 0.000 1.033 74 K HN 0.120 8.141 8.250 -0.341 0.025 0.396 75 V N 3.395 123.067 119.914 -0.402 0.000 2.915 75 V HA 0.089 4.061 4.120 -0.246 0.000 0.273 75 V C -3.026 173.007 176.094 -0.101 0.000 1.538 75 V CA -2.028 60.077 62.300 -0.325 0.000 0.946 75 V CB 4.591 36.069 31.823 -0.574 0.000 1.183 75 V HN -0.246 7.793 8.190 -0.251 0.000 0.446 76 P HA 0.065 4.623 4.420 -0.085 -0.190 0.265 76 P C 0.722 177.930 177.300 -0.153 0.000 1.193 76 P CA -0.418 62.593 63.100 -0.149 0.000 0.765 76 P CB 0.027 31.582 31.700 -0.241 0.000 0.823 77 Y N 4.382 124.664 120.300 -0.031 0.000 2.139 77 Y HA -0.493 3.932 4.550 -0.208 0.000 0.282 77 Y C 1.109 176.956 175.900 -0.088 0.000 1.179 77 Y CA 3.079 61.080 58.100 -0.167 0.000 1.161 77 Y CB -1.267 37.011 38.460 -0.305 0.000 0.970 77 Y HN 0.224 8.867 8.280 0.071 -0.321 0.511 78 S N -1.278 114.067 115.700 -0.593 0.000 2.442 78 S HA -0.344 4.126 4.470 -0.001 0.000 0.236 78 S C 1.288 175.823 174.600 -0.108 0.000 1.007 78 S CA 2.634 60.674 58.200 -0.267 0.000 0.965 78 S CB -0.663 62.283 63.200 -0.423 0.000 0.773 78 S HN 0.126 7.553 8.310 -1.452 0.011 0.504 79 E N 0.606 120.737 120.200 -0.115 0.000 2.276 79 E HA 0.012 4.345 4.350 -0.029 0.000 0.193 79 E C 2.092 178.723 176.600 0.051 0.000 0.983 79 E CA 0.724 57.103 56.400 -0.034 0.000 0.861 79 E CB 0.730 30.395 29.700 -0.058 0.000 0.817 79 E HN -0.260 7.801 8.360 -0.185 0.188 0.485 80 L N -0.038 121.244 121.223 0.099 0.000 2.103 80 L HA -0.400 4.157 4.340 0.362 0.000 0.215 80 L C 1.772 178.709 176.870 0.112 0.000 1.080 80 L CA 3.404 58.352 54.840 0.181 0.000 0.764 80 L CB -0.506 41.599 42.059 0.077 0.000 0.890 80 L HN 0.154 8.315 8.230 0.054 0.101 0.435 81 G N -1.685 107.167 108.800 0.086 0.000 2.507 81 G HA2 -0.424 3.667 3.960 0.083 0.000 0.221 81 G HA3 -0.424 3.581 3.960 0.075 0.000 0.221 81 G C 0.505 175.448 174.900 0.071 0.000 1.119 81 G CA 1.741 46.889 45.100 0.079 0.000 0.751 81 G HN -0.071 8.241 8.290 0.078 0.025 0.574 82 G N -2.075 106.769 108.800 0.073 0.000 3.707 82 G HA2 0.126 4.123 3.960 0.061 0.000 0.286 82 G HA3 0.126 4.118 3.960 0.052 0.000 0.286 82 G C -1.379 173.577 174.900 0.092 0.000 1.112 82 G CA -0.424 44.717 45.100 0.067 0.000 0.861 82 G HN -0.194 8.008 8.290 0.072 0.131 0.534 83 K N 1.168 121.650 120.400 0.137 0.000 2.579 83 K HA 0.309 4.722 4.320 0.155 0.000 0.250 83 K C -1.470 175.247 176.600 0.195 0.000 0.952 83 K CA -1.599 54.809 56.287 0.202 0.000 0.857 83 K CB 1.999 34.709 32.500 0.350 0.000 1.123 83 K HN -0.192 7.971 8.250 0.130 0.165 0.433 84 T N 5.974 120.622 114.554 0.157 0.000 2.727 84 T HA 0.102 4.513 4.350 0.103 0.000 0.298 84 T C -0.421 174.381 174.700 0.170 0.000 0.942 84 T CA -0.545 61.633 62.100 0.130 0.000 0.997 84 T CB -0.322 68.606 68.868 0.100 0.000 0.917 84 T HN 0.219 8.544 8.240 0.141 0.000 0.487 85 L N 4.736 126.061 121.223 0.170 0.000 2.417 85 L HA 0.255 4.781 4.340 0.311 0.000 0.268 85 L C -1.611 175.332 176.870 0.122 0.000 1.158 85 L CA -0.157 54.818 54.840 0.225 0.000 0.819 85 L CB 0.525 42.724 42.059 0.233 0.000 1.112 85 L HN 0.331 8.622 8.230 0.102 0.000 0.458 86 V N -4.782 115.187 119.914 0.092 0.000 2.525 86 V HA 0.572 4.761 4.120 -0.089 -0.122 0.299 86 V C -2.125 173.886 176.094 -0.138 0.000 1.034 86 V CA -2.533 59.748 62.300 -0.032 0.000 0.863 86 V CB 2.467 34.300 31.823 0.017 0.000 0.999 86 V HN 0.079 8.363 8.190 0.157 0.000 0.423 87 M N 7.759 127.109 119.600 -0.417 0.000 2.047 87 M HA 0.390 4.719 4.480 -0.251 0.000 0.342 87 M C -2.634 173.460 176.300 -0.343 0.000 1.058 87 M CA -1.448 53.576 55.300 -0.460 0.000 0.991 87 M CB 2.189 34.282 32.600 -0.845 0.000 1.474 87 M HN 0.742 8.670 8.290 -0.603 0.000 0.419 88 A N 7.391 130.096 122.820 -0.192 0.000 2.304 88 A HA 0.562 4.914 4.320 -0.122 -0.105 0.323 88 A C -2.641 174.871 177.584 -0.121 0.000 1.195 88 A CA -2.113 49.833 52.037 -0.153 0.000 0.826 88 A CB 2.542 21.416 19.000 -0.209 0.000 1.184 88 A HN 0.311 8.369 8.150 -0.153 0.000 0.496 89 V N 4.651 124.523 119.914 -0.070 0.000 2.368 89 V HA 0.140 4.315 4.120 -0.105 -0.118 0.266 89 V C -2.274 173.759 176.094 -0.103 0.000 1.045 89 V CA -1.340 60.915 62.300 -0.074 0.000 0.899 89 V CB 1.083 32.905 31.823 -0.003 0.000 1.006 89 V HN 0.538 8.597 8.190 -0.042 0.106 0.470 90 Y N 10.109 130.112 120.300 -0.495 0.000 2.361 90 Y HA 0.293 4.674 4.550 -0.281 0.000 0.332 90 Y C -1.881 173.813 175.900 -0.344 0.000 1.101 90 Y CA -1.568 56.225 58.100 -0.511 0.000 1.137 90 Y CB 3.580 41.545 38.460 -0.825 0.000 1.207 90 Y HN 1.198 9.092 8.280 -0.471 0.103 0.463 91 D N 5.217 125.333 120.400 -0.474 0.000 2.348 91 D HA 0.045 4.703 4.640 -0.055 -0.051 0.249 91 D C -1.857 174.359 176.300 -0.140 0.000 1.110 91 D CA -0.906 52.967 54.000 -0.212 0.000 0.967 91 D CB 2.480 43.163 40.800 -0.193 0.000 1.139 91 D HN -0.245 7.636 8.370 -0.815 0.000 0.466 92 F N 2.971 122.775 119.950 -0.243 0.000 2.677 92 F HA 0.166 4.022 4.527 -1.118 0.000 0.388 92 F C -0.158 175.505 175.800 -0.228 0.000 1.400 92 F CA -1.572 56.163 58.000 -0.441 0.000 1.162 92 F CB 1.627 40.518 39.000 -0.182 0.000 1.135 92 F HN 0.071 8.328 8.300 0.075 0.088 0.516 93 D N 1.206 121.528 120.400 -0.129 0.000 2.191 93 D HA -0.356 4.293 4.640 0.015 0.000 0.195 93 D C 0.708 176.989 176.300 -0.031 0.000 1.003 93 D CA 3.313 57.308 54.000 -0.009 0.000 0.867 93 D CB 0.173 41.013 40.800 0.065 0.000 0.926 93 D HN 0.242 9.046 8.370 -0.099 -0.493 0.450 94 R N -6.661 113.777 120.500 -0.103 0.000 3.822 94 R HA -0.346 3.860 4.340 -0.223 0.000 0.366 94 R C -1.558 174.788 176.300 0.076 0.000 1.137 94 R CA 1.287 57.312 56.100 -0.125 0.000 0.933 94 R CB -1.985 28.215 30.300 -0.166 0.000 1.522 94 R HN 0.454 8.671 8.270 -0.057 0.018 0.519 95 F N -2.617 117.311 119.950 -0.037 0.000 2.083 95 F HA 0.161 4.652 4.527 -0.060 0.000 0.259 95 F C -0.706 175.046 175.800 -0.080 0.000 0.953 95 F CA -0.093 57.874 58.000 -0.055 0.000 1.156 95 F CB 1.902 40.879 39.000 -0.038 0.000 1.297 95 F HN -0.267 8.544 8.300 0.214 -0.383 0.733 96 S N 0.279 116.107 115.700 0.212 0.000 2.694 96 S HA 0.152 4.630 4.470 0.013 0.000 0.278 96 S C -1.155 173.378 174.600 -0.110 0.000 1.152 96 S CA -0.723 57.519 58.200 0.069 0.000 1.010 96 S CB 1.261 64.544 63.200 0.139 0.000 1.104 96 S HN 0.235 9.258 8.310 0.300 -0.533 0.547 97 K N 1.109 121.447 120.400 -0.105 0.000 2.294 97 K HA -0.061 4.091 4.320 -0.281 0.000 0.288 97 K C -0.847 175.687 176.600 -0.110 0.000 1.072 97 K CA -0.514 55.678 56.287 -0.157 0.000 0.960 97 K CB -1.444 31.012 32.500 -0.073 0.000 1.043 97 K HN 0.111 8.332 8.250 -0.049 0.000 0.455 98 H N 4.158 123.176 119.070 -0.085 0.000 3.214 98 H HA -0.197 4.196 4.556 -0.271 0.000 0.291 98 H C -0.715 174.351 175.328 -0.437 0.000 0.926 98 H CA 0.350 56.221 56.048 -0.295 0.000 1.409 98 H CB -0.197 29.370 29.762 -0.325 0.000 1.406 98 H HN 0.189 8.022 8.280 -0.745 0.000 0.561 99 D N 2.172 122.393 120.400 -0.298 0.000 2.268 99 D HA 0.263 4.852 4.640 -0.084 0.000 0.249 99 D C -0.771 175.350 176.300 -0.299 0.000 1.008 99 D CA -0.944 52.933 54.000 -0.205 0.000 0.939 99 D CB 2.698 43.444 40.800 -0.090 0.000 1.170 99 D HN 0.085 8.318 8.370 -0.227 0.000 0.468 100 I N 2.921 123.457 120.570 -0.057 0.000 2.260 100 I HA 0.095 4.387 4.170 0.014 -0.113 0.297 100 I C 0.616 176.716 176.117 -0.029 0.000 1.143 100 I CA -0.663 60.646 61.300 0.015 0.000 1.271 100 I CB -0.863 37.190 38.000 0.088 0.000 1.461 100 I HN 0.275 8.493 8.210 0.013 0.000 0.530 101 I N -0.656 119.879 120.570 -0.059 0.000 2.399 101 I HA -0.243 3.907 4.170 -0.033 0.000 0.254 101 I C 0.096 176.207 176.117 -0.009 0.000 1.146 101 I CA 0.861 62.141 61.300 -0.034 0.000 1.412 101 I CB -0.311 37.669 38.000 -0.034 0.000 1.076 101 I HN -0.328 7.822 8.210 -0.101 0.000 0.432 102 G N -3.284 105.514 108.800 -0.003 0.000 2.322 102 G HA2 0.201 4.287 3.960 0.014 0.000 0.295 102 G HA3 0.201 4.210 3.960 0.028 -0.032 0.295 102 G C -3.359 171.551 174.900 0.017 0.000 1.369 102 G CA 0.403 45.512 45.100 0.016 0.000 0.821 102 G HN -0.866 7.388 8.290 -0.012 0.028 0.536 103 E N -3.614 116.613 120.200 0.045 0.000 2.432 103 E HA 0.966 5.427 4.350 0.011 -0.104 0.279 103 E C -2.627 174.059 176.600 0.142 0.000 1.099 103 E CA -1.179 55.238 56.400 0.028 0.000 0.859 103 E CB 4.421 34.093 29.700 -0.047 0.000 1.402 103 E HN 0.563 8.960 8.360 0.062 0.000 0.451 104 F N -3.163 116.803 119.950 0.025 0.000 2.678 104 F HA 0.534 5.081 4.527 0.034 0.000 0.308 104 F C -3.106 172.738 175.800 0.074 0.000 1.118 104 F CA -0.807 57.217 58.000 0.039 0.000 0.959 104 F CB 3.530 42.542 39.000 0.020 0.000 1.305 104 F HN 0.798 8.953 8.300 -0.242 0.000 0.443 105 K N 1.917 122.518 120.400 0.334 0.000 2.579 105 K HA 0.412 4.892 4.320 0.153 -0.068 0.284 105 K C -2.878 173.890 176.600 0.281 0.000 0.990 105 K CA -1.502 54.916 56.287 0.219 0.000 0.880 105 K CB 3.270 35.827 32.500 0.094 0.000 1.488 105 K HN -0.093 8.396 8.250 0.398 0.000 0.425 106 V N -0.347 119.698 119.914 0.218 0.000 2.891 106 V HA 0.352 4.561 4.120 0.149 0.000 0.304 106 V C -2.865 173.293 176.094 0.106 0.000 1.171 106 V CA -3.468 58.933 62.300 0.169 0.000 0.943 106 V CB 3.400 35.342 31.823 0.199 0.000 1.037 106 V HN 0.102 8.402 8.190 0.185 0.000 0.427 107 P HA 0.173 4.632 4.420 0.064 0.000 0.263 107 P C 0.057 177.383 177.300 0.044 0.000 1.247 107 P CA -0.103 63.034 63.100 0.061 0.000 0.876 107 P CB -0.010 31.723 31.700 0.054 0.000 0.928 108 M N 4.907 124.524 119.600 0.027 0.000 2.143 108 M HA -0.456 4.012 4.480 -0.020 0.000 0.258 108 M C 2.333 178.653 176.300 0.034 0.000 1.071 108 M CA 2.792 58.088 55.300 -0.006 0.000 1.088 108 M CB -1.659 30.896 32.600 -0.074 0.000 1.360 108 M HN 0.099 8.409 8.290 0.033 0.000 0.404 109 N N -2.007 116.721 118.700 0.048 0.000 2.137 109 N HA -0.244 4.543 4.740 0.079 0.000 0.190 109 N C 1.026 176.562 175.510 0.044 0.000 1.017 109 N CA 2.428 55.513 53.050 0.058 0.000 0.859 109 N CB -0.351 38.166 38.487 0.050 0.000 1.002 109 N HN 0.343 8.739 8.380 0.047 0.013 0.428 110 T N -1.460 113.114 114.554 0.033 0.000 3.113 110 T HA -0.109 4.247 4.350 0.011 0.000 0.256 110 T C 0.064 174.772 174.700 0.012 0.000 1.131 110 T CA 1.098 63.209 62.100 0.019 0.000 1.074 110 T CB 0.504 69.385 68.868 0.021 0.000 0.944 110 T HN -0.332 7.803 8.240 0.037 0.127 0.516 111 V N 4.152 124.081 119.914 0.025 0.000 2.267 111 V HA -0.056 4.064 4.120 0.001 0.000 0.254 111 V C -1.492 174.625 176.094 0.039 0.000 1.144 111 V CA -0.839 61.473 62.300 0.019 0.000 0.992 111 V CB -0.605 31.225 31.823 0.011 0.000 1.199 111 V HN -0.066 7.919 8.190 0.036 0.226 0.493 112 D N 6.413 126.794 120.400 -0.033 0.000 2.359 112 D HA -0.159 4.376 4.640 -0.174 0.000 0.273 112 D C 0.444 176.642 176.300 -0.170 0.000 1.362 112 D CA -0.208 53.706 54.000 -0.143 0.000 1.010 112 D CB -0.736 39.958 40.800 -0.176 0.000 1.090 112 D HN -0.234 8.112 8.370 -0.040 0.000 0.521 113 F N 1.664 121.493 119.950 -0.201 0.000 2.626 113 F HA 0.206 4.634 4.527 -0.165 0.000 0.368 113 F C -0.507 175.082 175.800 -0.351 0.000 1.227 113 F CA -1.986 55.845 58.000 -0.281 0.000 1.302 113 F CB -2.532 36.205 39.000 -0.439 0.000 1.733 113 F HN -0.313 7.984 8.300 -0.004 0.000 0.672 114 G N 0.872 109.489 108.800 -0.305 0.000 2.394 114 G HA2 -0.190 3.460 3.960 -0.518 0.000 0.215 114 G HA3 -0.190 3.548 3.960 -0.370 0.000 0.215 114 G C -0.893 173.819 174.900 -0.312 0.000 1.165 114 G CA 1.047 45.911 45.100 -0.393 0.000 0.784 114 G HN 0.391 8.498 8.290 -0.201 0.062 0.535 115 H N -4.170 114.978 119.070 0.129 0.000 3.541 115 H HA 0.134 4.901 4.556 0.352 0.000 0.121 115 H C -1.915 173.545 175.328 0.220 0.000 1.206 115 H CA -0.188 55.989 56.048 0.216 0.000 1.090 115 H CB 2.983 32.799 29.762 0.089 0.000 0.943 115 H HN -0.134 8.200 8.280 0.090 0.000 0.220 116 V N -3.278 116.787 119.914 0.252 0.000 2.733 116 V HA 0.613 4.950 4.120 0.153 -0.125 0.306 116 V C -1.213 174.904 176.094 0.040 0.000 1.084 116 V CA -1.322 61.055 62.300 0.128 0.000 0.905 116 V CB 2.406 34.271 31.823 0.070 0.000 1.010 116 V HN -0.391 7.948 8.190 0.248 0.000 0.424 117 T N 8.931 123.476 114.554 -0.015 0.000 3.005 117 T HA 0.133 4.440 4.350 -0.072 0.000 0.323 117 T C -0.948 173.645 174.700 -0.178 0.000 1.131 117 T CA 0.377 62.420 62.100 -0.096 0.000 0.977 117 T CB -0.717 68.079 68.868 -0.121 0.000 1.055 117 T HN 0.624 8.864 8.240 -0.000 0.000 0.562 118 E N 6.673 126.782 120.200 -0.151 0.000 2.166 118 E HA 0.690 5.144 4.350 -0.156 -0.198 0.275 118 E C -0.761 175.672 176.600 -0.278 0.000 0.941 118 E CA -0.980 55.310 56.400 -0.184 0.000 0.784 118 E CB 2.276 31.880 29.700 -0.159 0.000 1.115 118 E HN 0.034 8.321 8.360 -0.121 0.000 0.399 119 E N 1.822 121.871 120.200 -0.251 0.000 2.409 119 E HA 0.164 4.006 4.350 -0.848 0.000 0.280 119 E C -1.816 174.676 176.600 -0.181 0.000 1.079 119 E CA -1.381 54.781 56.400 -0.397 0.000 0.840 119 E CB 2.118 31.748 29.700 -0.116 0.000 1.309 119 E HN -0.067 8.277 8.360 -0.027 0.000 0.447 120 W N -0.164 121.162 121.300 0.043 0.000 2.226 120 W HA 0.242 4.853 4.660 -0.082 0.000 0.379 120 W C 0.002 176.430 176.519 -0.152 0.000 0.923 120 W CA -1.808 55.502 57.345 -0.058 0.000 1.524 120 W CB 0.058 29.494 29.460 -0.041 0.000 1.552 120 W HN 0.316 8.215 8.180 -0.469 0.000 0.337 121 R N 4.435 124.831 120.500 -0.174 0.000 2.537 121 R HA -0.105 4.095 4.340 -0.233 0.000 0.280 121 R C -0.757 175.369 176.300 -0.290 0.000 1.058 121 R CA -0.662 55.188 56.100 -0.418 0.000 1.057 121 R CB 0.915 30.494 30.300 -1.201 0.000 0.973 121 R HN -0.393 7.702 8.270 -0.291 0.000 0.438 122 D N 3.727 124.020 120.400 -0.178 0.000 2.256 122 D HA 0.044 4.640 4.640 -0.074 0.000 0.250 122 D C -1.237 175.013 176.300 -0.084 0.000 1.093 122 D CA -0.449 53.497 54.000 -0.090 0.000 0.882 122 D CB 0.964 41.748 40.800 -0.027 0.000 1.185 122 D HN -0.022 8.259 8.370 -0.149 0.000 0.437 123 L N 0.557 121.758 121.223 -0.036 0.000 2.309 123 L HA 0.218 4.604 4.340 0.077 0.000 0.282 123 L C -0.638 176.257 176.870 0.041 0.000 1.036 123 L CA -0.964 53.893 54.840 0.028 0.000 0.806 123 L CB 1.424 43.501 42.059 0.030 0.000 1.220 123 L HN 0.618 8.737 8.230 -0.037 0.089 0.429 124 Q N 1.058 120.899 119.800 0.068 0.000 2.375 124 Q HA 0.496 4.856 4.340 0.034 0.000 0.271 124 Q C -1.370 174.655 176.000 0.043 0.000 1.074 124 Q CA -2.255 53.577 55.803 0.049 0.000 0.808 124 Q CB 3.662 32.432 28.738 0.053 0.000 1.327 124 Q HN -0.005 8.329 8.270 0.106 0.000 0.441 125 S N 3.027 118.743 115.700 0.026 0.000 3.072 125 S HA 0.128 4.756 4.470 0.018 -0.148 0.306 125 S C -0.071 174.538 174.600 0.016 0.000 1.207 125 S CA -0.788 57.422 58.200 0.017 0.000 1.008 125 S CB -0.995 62.210 63.200 0.009 0.000 1.390 125 S HN 0.403 8.711 8.310 0.023 0.016 0.523 126 A N 5.404 128.234 122.820 0.017 0.000 2.410 126 A HA 0.042 4.371 4.320 0.015 0.000 0.292 126 A C 0.272 177.858 177.584 0.005 0.000 1.232 126 A CA -0.622 51.422 52.037 0.012 0.000 0.893 126 A CB 0.137 19.142 19.000 0.009 0.000 1.131 126 A HN -0.106 8.056 8.150 0.020 0.000 0.530 127 E N 5.927 126.131 120.200 0.006 0.000 2.975 127 E HA -0.162 4.190 4.350 0.004 0.000 0.301 127 E C -0.520 176.082 176.600 0.003 0.000 1.554 127 E CA 0.261 56.664 56.400 0.004 0.000 1.716 127 E CB -1.391 28.311 29.700 0.005 0.000 1.365 127 E HN 0.406 8.770 8.360 0.008 0.000 0.469 128 K N 0.000 120.400 120.400 -0.000 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 128 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 128 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 128 K HN 0.000 8.154 8.250 -0.001 0.096 0.543