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 2jnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEADVNPKA YPLADAHLTK KLLDLVQQSC NYKQLRKGAN EATKTLNRGI DATA SEQUENCE SEFIVMAADA EPLEIILHLP LLCEDKNVPY VFVRSKQALG RACGVSRPVI DATA SEQUENCE ACSVTIKEGS QLKQQIQSIQ QSIERLLV 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 T N -0.778 113.770 114.554 -0.009 0.000 3.798 2 T HA 0.234 4.577 4.350 -0.012 0.000 0.339 2 T C -1.464 173.228 174.700 -0.013 0.000 0.967 2 T CA 0.153 62.246 62.100 -0.012 0.000 1.046 2 T CB 1.822 70.680 68.868 -0.016 0.000 1.092 2 T HN 0.360 8.595 8.240 -0.008 0.000 0.465 3 E N 1.469 121.662 120.200 -0.012 0.000 3.083 3 E HA 0.324 4.666 4.350 -0.013 0.000 0.168 3 E C -1.179 175.415 176.600 -0.011 0.000 0.934 3 E CA -0.150 56.243 56.400 -0.011 0.000 1.361 3 E CB 0.988 30.683 29.700 -0.009 0.000 1.032 3 E HN 0.603 8.956 8.360 -0.011 0.000 0.447 4 A N 0.532 123.344 122.820 -0.013 0.000 2.452 4 A HA 0.235 4.549 4.320 -0.010 0.000 0.285 4 A C -0.965 176.610 177.584 -0.015 0.000 1.209 4 A CA -0.453 51.576 52.037 -0.012 0.000 0.940 4 A CB 1.161 20.154 19.000 -0.011 0.000 1.440 4 A HN -0.254 7.888 8.150 -0.015 0.000 0.480 5 D N 0.352 120.744 120.400 -0.013 0.000 2.558 5 D HA 0.010 4.640 4.640 -0.016 0.000 0.221 5 D C -0.156 176.134 176.300 -0.018 0.000 1.143 5 D CA -0.547 53.444 54.000 -0.015 0.000 1.010 5 D CB -0.487 40.306 40.800 -0.011 0.000 1.068 5 D HN 0.016 8.379 8.370 -0.012 0.000 0.511 6 V N 0.371 120.271 119.914 -0.024 0.000 3.546 6 V HA -0.021 4.085 4.120 -0.025 0.000 0.296 6 V C 0.162 176.237 176.094 -0.031 0.000 1.082 6 V CA -0.719 61.563 62.300 -0.029 0.000 1.086 6 V CB 0.574 32.373 31.823 -0.040 0.000 1.174 6 V HN -0.508 7.633 8.190 -0.026 0.034 0.464 7 N N -0.179 118.500 118.700 -0.034 0.000 2.482 7 N HA 0.371 5.098 4.740 -0.023 0.000 0.279 7 N C -0.560 174.924 175.510 -0.043 0.000 1.182 7 N CA -1.936 51.096 53.050 -0.030 0.000 0.969 7 N CB 0.353 38.826 38.487 -0.024 0.000 1.201 7 N HN 0.001 8.359 8.380 -0.036 0.000 0.523 8 P HA -0.120 4.274 4.420 -0.044 0.000 0.226 8 P C -0.857 176.449 177.300 0.010 0.000 1.153 8 P CA 0.595 63.691 63.100 -0.006 0.000 0.777 8 P CB 0.444 32.177 31.700 0.054 0.000 0.794 9 K N -2.302 118.106 120.400 0.012 0.000 3.088 9 K HA -0.306 4.028 4.320 0.023 0.000 0.273 9 K C -1.497 175.201 176.600 0.164 0.000 1.111 9 K CA 0.114 56.437 56.287 0.060 0.000 0.803 9 K CB -1.192 31.333 32.500 0.040 0.000 1.226 9 K HN -0.334 7.862 8.250 -0.008 0.049 0.485 10 A N -5.248 117.625 122.820 0.087 0.000 2.360 10 A HA -0.264 3.984 4.320 -0.120 0.000 0.289 10 A C -2.083 175.753 177.584 0.420 0.000 1.437 10 A CA 0.731 52.759 52.037 -0.016 0.000 0.734 10 A CB -0.965 17.820 19.000 -0.357 0.000 1.145 10 A HN -0.219 7.925 8.150 0.044 0.031 0.374 11 Y N -0.769 119.711 120.300 0.300 0.000 2.528 11 Y HA 0.150 4.946 4.550 0.298 -0.067 0.335 11 Y C -1.523 174.601 175.900 0.373 0.000 1.093 11 Y CA -2.590 55.692 58.100 0.303 0.000 1.134 11 Y CB 1.724 40.278 38.460 0.157 0.000 1.253 11 Y HN -0.548 8.032 8.280 0.500 0.000 0.478 12 P HA 0.012 4.299 4.420 -0.222 0.000 0.273 12 P C -1.994 175.080 177.300 -0.377 0.000 1.250 12 P CA -0.425 62.584 63.100 -0.151 0.000 0.793 12 P CB 1.142 32.753 31.700 -0.147 0.000 1.011 13 L N -2.101 118.629 121.223 -0.822 0.000 2.408 13 L HA 0.238 4.460 4.340 -0.198 0.000 0.268 13 L C -0.910 175.785 176.870 -0.291 0.000 0.986 13 L CA -1.013 53.543 54.840 -0.472 0.000 0.820 13 L CB 3.689 45.426 42.059 -0.537 0.000 1.303 13 L HN -0.047 7.490 8.230 -1.154 0.000 0.411 14 A N 6.213 128.952 122.820 -0.135 0.000 2.317 14 A HA 0.485 4.753 4.320 -0.087 0.000 0.327 14 A C -0.905 176.662 177.584 -0.028 0.000 1.178 14 A CA -1.311 50.681 52.037 -0.075 0.000 0.817 14 A CB 1.640 20.610 19.000 -0.049 0.000 1.189 14 A HN 0.389 8.486 8.150 -0.088 0.000 0.489 15 D N 1.088 121.486 120.400 -0.002 0.000 2.325 15 D HA -0.184 4.469 4.640 0.022 0.000 0.237 15 D C 0.636 176.955 176.300 0.032 0.000 1.328 15 D CA -0.219 53.798 54.000 0.029 0.000 0.918 15 D CB 0.598 41.434 40.800 0.060 0.000 1.156 15 D HN 0.130 8.497 8.370 -0.006 0.000 0.485 16 A N -2.768 120.066 122.820 0.024 0.000 1.972 16 A HA -0.204 4.108 4.320 -0.013 0.000 0.219 16 A C 2.386 179.950 177.584 -0.033 0.000 1.169 16 A CA 2.876 54.901 52.037 -0.020 0.000 0.635 16 A CB 0.009 18.973 19.000 -0.061 0.000 0.810 16 A HN 0.410 8.579 8.150 0.031 0.000 0.446 17 H N -0.718 118.354 119.070 0.004 0.000 2.307 17 H HA -0.204 4.355 4.556 0.004 0.000 0.303 17 H C 2.227 177.556 175.328 0.002 0.000 1.073 17 H CA 3.708 59.758 56.048 0.003 0.000 1.338 17 H CB 0.241 30.005 29.762 0.002 0.000 1.389 17 H HN -0.694 7.734 8.280 0.134 -0.068 0.503 18 L N -1.885 119.422 121.223 0.140 0.000 2.081 18 L HA -0.313 4.069 4.340 0.071 0.000 0.212 18 L C 2.189 179.091 176.870 0.053 0.000 1.080 18 L CA 3.128 58.011 54.840 0.071 0.000 0.754 18 L CB -0.686 41.393 42.059 0.033 0.000 0.893 18 L HN 0.178 8.867 8.230 0.147 -0.371 0.433 19 T N -3.910 110.669 114.554 0.041 0.000 2.867 19 T HA -0.359 4.013 4.350 0.036 0.000 0.268 19 T C 2.097 176.815 174.700 0.030 0.000 1.057 19 T CA 4.055 66.175 62.100 0.032 0.000 1.136 19 T CB -0.271 68.610 68.868 0.022 0.000 0.874 19 T HN -0.165 8.088 8.240 0.042 0.013 0.466 20 K N 2.267 122.682 120.400 0.024 0.000 2.002 20 K HA -0.311 4.011 4.320 0.004 0.000 0.209 20 K C 2.346 178.963 176.600 0.029 0.000 1.048 20 K CA 3.507 59.802 56.287 0.014 0.000 0.930 20 K CB -0.060 32.436 32.500 -0.006 0.000 0.714 20 K HN -0.718 7.424 8.250 0.027 0.125 0.438 21 K N -2.402 118.026 120.400 0.047 0.000 2.097 21 K HA -0.251 4.087 4.320 0.030 0.000 0.205 21 K C 2.560 179.176 176.600 0.028 0.000 1.050 21 K CA 2.790 59.100 56.287 0.038 0.000 0.938 21 K CB -0.400 32.128 32.500 0.047 0.000 0.718 21 K HN -0.556 7.734 8.250 0.066 0.000 0.442 22 L N -0.034 121.215 121.223 0.043 0.000 2.093 22 L HA -0.277 4.099 4.340 0.059 0.000 0.208 22 L C 2.404 179.297 176.870 0.039 0.000 1.085 22 L CA 2.835 57.712 54.840 0.061 0.000 0.755 22 L CB -0.021 42.096 42.059 0.096 0.000 0.904 22 L HN -0.404 7.855 8.230 0.049 0.000 0.435 23 L N -0.755 120.488 121.223 0.033 0.000 2.043 23 L HA -0.514 3.846 4.340 0.033 0.000 0.212 23 L C 1.937 178.807 176.870 0.001 0.000 1.075 23 L CA 3.893 58.746 54.840 0.022 0.000 0.752 23 L CB -0.679 41.391 42.059 0.019 0.000 0.891 23 L HN 0.316 8.459 8.230 0.034 0.107 0.432 24 D N -1.345 119.052 120.400 -0.005 0.000 2.182 24 D HA -0.303 4.329 4.640 -0.012 0.000 0.201 24 D C 1.863 178.136 176.300 -0.044 0.000 0.986 24 D CA 3.165 57.154 54.000 -0.018 0.000 0.847 24 D CB -0.083 40.710 40.800 -0.013 0.000 0.942 24 D HN -0.587 7.785 8.370 0.003 0.000 0.467 25 L N -1.453 119.728 121.223 -0.070 0.000 2.131 25 L HA -0.268 3.980 4.340 -0.153 0.000 0.210 25 L C 1.622 178.403 176.870 -0.149 0.000 1.092 25 L CA 2.769 57.517 54.840 -0.154 0.000 0.759 25 L CB -0.675 41.229 42.059 -0.257 0.000 0.903 25 L HN -0.336 7.719 8.230 -0.047 0.147 0.435 26 V N -0.998 118.867 119.914 -0.081 0.000 2.270 26 V HA -0.449 3.631 4.120 -0.066 0.000 0.245 26 V C 2.509 178.583 176.094 -0.032 0.000 1.043 26 V CA 3.808 66.080 62.300 -0.047 0.000 1.014 26 V CB -0.756 31.067 31.823 0.000 0.000 0.645 26 V HN -0.257 7.770 8.190 -0.051 0.133 0.447 27 Q N -0.700 119.088 119.800 -0.021 0.000 2.135 27 Q HA -0.354 4.126 4.340 -0.002 -0.141 0.204 27 Q C 2.869 178.863 176.000 -0.011 0.000 0.981 27 Q CA 2.925 58.722 55.803 -0.010 0.000 0.856 27 Q CB -0.133 28.602 28.738 -0.005 0.000 0.902 27 Q HN -0.783 7.475 8.270 -0.020 0.000 0.425 28 Q N -2.816 116.968 119.800 -0.027 0.000 2.170 28 Q HA -0.267 4.072 4.340 -0.001 0.000 0.203 28 Q C 2.397 178.393 176.000 -0.006 0.000 0.976 28 Q CA 2.758 58.548 55.803 -0.021 0.000 0.858 28 Q CB -0.299 28.408 28.738 -0.051 0.000 0.907 28 Q HN -0.035 8.196 8.270 -0.041 0.014 0.433 29 S N 0.354 116.035 115.700 -0.032 0.000 2.359 29 S HA -0.380 4.075 4.470 -0.025 0.000 0.224 29 S C 2.178 176.806 174.600 0.047 0.000 1.035 29 S CA 3.477 61.669 58.200 -0.013 0.000 1.018 29 S CB -0.395 62.781 63.200 -0.040 0.000 0.876 29 S HN -0.478 7.665 8.310 -0.054 0.134 0.448 30 C N -0.630 118.688 119.300 0.029 0.000 2.403 30 C HA -0.265 4.349 4.460 0.036 -0.132 0.279 30 C C 1.346 176.363 174.990 0.045 0.000 1.269 30 C CA 3.946 62.984 59.018 0.034 0.000 1.774 30 C CB -0.471 27.280 27.740 0.019 0.000 1.993 30 C HN 0.446 8.683 8.230 0.012 0.000 0.496 31 N N -0.325 118.408 118.700 0.054 0.000 2.289 31 N HA -0.218 4.537 4.740 0.025 0.000 0.184 31 N C 0.340 175.897 175.510 0.078 0.000 1.016 31 N CA 2.336 55.420 53.050 0.056 0.000 0.872 31 N CB -0.576 37.948 38.487 0.061 0.000 0.973 31 N HN -0.637 7.641 8.380 0.047 0.130 0.433 32 Y N -1.084 119.203 120.300 -0.023 0.000 2.645 32 Y HA -0.017 4.522 4.550 -0.018 0.000 0.307 32 Y C -1.174 174.717 175.900 -0.015 0.000 1.151 32 Y CA -0.206 57.882 58.100 -0.020 0.000 1.291 32 Y CB -0.223 38.221 38.460 -0.027 0.000 1.135 32 Y HN -0.345 7.889 8.280 0.203 0.168 0.523 33 K N -5.026 115.394 120.400 0.033 0.000 3.088 33 K HA -0.467 3.857 4.320 0.006 0.000 0.273 33 K C -1.641 174.990 176.600 0.051 0.000 1.111 33 K CA 1.559 57.854 56.287 0.012 0.000 0.803 33 K CB -3.099 29.379 32.500 -0.037 0.000 1.226 33 K HN -0.340 7.749 8.250 0.028 0.178 0.485 34 Q N -2.296 117.554 119.800 0.083 0.000 2.323 34 Q HA 0.203 4.577 4.340 0.056 0.000 0.271 34 Q C -2.193 173.836 176.000 0.047 0.000 1.048 34 Q CA -0.796 55.050 55.803 0.071 0.000 0.792 34 Q CB 3.506 32.302 28.738 0.097 0.000 1.280 34 Q HN -0.674 7.619 8.270 0.100 0.037 0.441 35 L N -3.192 118.052 121.223 0.036 0.000 2.794 35 L HA 0.300 4.655 4.340 0.025 0.000 0.261 35 L C -1.572 175.316 176.870 0.030 0.000 0.989 35 L CA -0.138 54.719 54.840 0.029 0.000 0.900 35 L CB 2.362 44.436 42.059 0.025 0.000 1.473 35 L HN 0.177 8.429 8.230 0.037 0.000 0.414 36 R N -0.603 119.917 120.500 0.032 0.000 2.536 36 R HA 0.356 4.715 4.340 0.032 0.000 0.269 36 R C -1.499 174.823 176.300 0.038 0.000 1.113 36 R CA -0.631 55.490 56.100 0.035 0.000 0.948 36 R CB 3.801 34.125 30.300 0.041 0.000 1.237 36 R HN 0.473 8.762 8.270 0.032 0.000 0.441 37 K N 2.909 123.330 120.400 0.035 0.000 2.896 37 K HA 0.316 4.662 4.320 0.042 0.000 0.228 37 K C -1.554 175.066 176.600 0.033 0.000 1.151 37 K CA -0.847 55.462 56.287 0.036 0.000 1.035 37 K CB 0.123 32.641 32.500 0.031 0.000 1.263 37 K HN 0.585 8.854 8.250 0.032 0.000 0.574 38 G N -0.117 108.706 108.800 0.037 0.000 2.717 38 G HA2 0.111 4.090 3.960 0.031 0.000 0.300 38 G HA3 0.111 4.089 3.960 0.030 0.000 0.300 38 G C -1.526 173.397 174.900 0.039 0.000 1.424 38 G CA 0.378 45.498 45.100 0.034 0.000 1.033 38 G HN -0.277 8.039 8.290 0.042 0.000 0.577 39 A N 2.921 125.763 122.820 0.037 0.000 1.854 39 A HA -0.192 4.159 4.320 0.050 0.000 0.214 39 A C 1.661 179.269 177.584 0.040 0.000 1.192 39 A CA 2.583 54.645 52.037 0.042 0.000 0.611 39 A CB 0.304 19.326 19.000 0.037 0.000 0.832 39 A HN 0.500 8.669 8.150 0.032 0.000 0.442 40 N N -2.328 116.389 118.700 0.028 0.000 2.244 40 N HA -0.273 4.483 4.740 0.027 0.000 0.183 40 N C 1.421 176.950 175.510 0.033 0.000 1.016 40 N CA 2.579 55.644 53.050 0.025 0.000 0.866 40 N CB -0.293 38.200 38.487 0.010 0.000 0.980 40 N HN 0.141 8.535 8.380 0.023 0.000 0.430 41 E N -1.536 118.683 120.200 0.031 0.000 2.216 41 E HA -0.167 4.201 4.350 0.030 0.000 0.192 41 E C 1.297 177.920 176.600 0.038 0.000 0.988 41 E CA 2.492 58.911 56.400 0.032 0.000 0.834 41 E CB -0.086 29.631 29.700 0.028 0.000 0.772 41 E HN -0.027 8.335 8.360 0.029 0.016 0.479 42 A N -0.398 122.448 122.820 0.043 0.000 2.024 42 A HA -0.231 4.116 4.320 0.045 0.000 0.220 42 A C 0.924 178.536 177.584 0.048 0.000 1.164 42 A CA 3.222 55.287 52.037 0.047 0.000 0.643 42 A CB -0.665 18.366 19.000 0.052 0.000 0.806 42 A HN -0.100 7.861 8.150 0.043 0.215 0.451 43 T N -5.988 108.599 114.554 0.056 0.000 2.881 43 T HA -0.345 4.040 4.350 0.058 0.000 0.270 43 T C 1.706 176.432 174.700 0.044 0.000 1.068 43 T CA 3.268 65.404 62.100 0.061 0.000 1.131 43 T CB -0.548 68.377 68.868 0.094 0.000 0.871 43 T HN -0.622 7.620 8.240 0.057 0.032 0.479 44 K N 1.317 121.740 120.400 0.039 0.000 2.116 44 K HA -0.105 4.233 4.320 0.030 0.000 0.203 44 K C 2.190 178.807 176.600 0.029 0.000 1.052 44 K CA 3.108 59.414 56.287 0.032 0.000 0.952 44 K CB 0.154 32.671 32.500 0.029 0.000 0.729 44 K HN -0.129 7.984 8.250 0.041 0.161 0.446 45 T N -0.366 114.207 114.554 0.032 0.000 2.720 45 T HA -0.366 4.003 4.350 0.031 0.000 0.268 45 T C 1.786 176.503 174.700 0.029 0.000 1.037 45 T CA 3.845 65.964 62.100 0.032 0.000 1.144 45 T CB 0.054 68.945 68.868 0.039 0.000 0.864 45 T HN -0.654 7.527 8.240 0.035 0.081 0.444 46 L N -0.406 120.833 121.223 0.027 0.000 2.131 46 L HA -0.196 4.156 4.340 0.020 0.000 0.206 46 L C 1.123 178.001 176.870 0.013 0.000 1.087 46 L CA 2.539 57.391 54.840 0.019 0.000 0.767 46 L CB -0.066 42.001 42.059 0.014 0.000 0.917 46 L HN -0.633 7.610 8.230 0.030 0.005 0.441 47 N N -1.408 117.301 118.700 0.015 0.000 2.309 47 N HA -0.291 4.453 4.740 0.006 0.000 0.182 47 N C 1.803 177.321 175.510 0.013 0.000 1.018 47 N CA 2.668 55.725 53.050 0.012 0.000 0.876 47 N CB 0.047 38.544 38.487 0.017 0.000 0.972 47 N HN -0.619 7.704 8.380 0.020 0.069 0.434 48 R N -1.737 118.773 120.500 0.016 0.000 2.193 48 R HA 0.029 4.378 4.340 0.015 0.000 0.213 48 R C 0.012 176.321 176.300 0.015 0.000 1.055 48 R CA 0.654 56.764 56.100 0.016 0.000 0.995 48 R CB 0.755 31.067 30.300 0.019 0.000 0.893 48 R HN -0.129 8.020 8.270 0.019 0.133 0.459 49 G N -1.254 107.555 108.800 0.015 0.000 2.270 49 G HA2 -0.297 3.670 3.960 0.011 0.000 0.224 49 G HA3 -0.297 3.670 3.960 0.011 0.000 0.224 49 G C -0.153 174.757 174.900 0.017 0.000 1.079 49 G CA 0.055 45.163 45.100 0.013 0.000 0.807 49 G HN -0.533 7.618 8.290 0.016 0.148 0.492 50 I N -8.886 111.697 120.570 0.021 0.000 3.809 50 I HA 0.301 4.545 4.170 0.024 -0.060 0.325 50 I C -1.682 174.456 176.117 0.036 0.000 1.447 50 I CA -1.320 59.995 61.300 0.026 0.000 1.027 50 I CB 1.443 39.459 38.000 0.027 0.000 1.567 50 I HN -0.667 7.556 8.210 0.022 0.000 0.616 51 S N 1.673 117.393 115.700 0.033 0.000 2.642 51 S HA 0.032 4.535 4.470 0.055 0.000 0.309 51 S C -0.140 174.485 174.600 0.041 0.000 1.125 51 S CA -0.763 57.462 58.200 0.042 0.000 1.055 51 S CB -0.309 62.910 63.200 0.032 0.000 1.157 51 S HN -0.078 8.247 8.310 0.026 0.000 0.513 52 E N 5.855 126.099 120.200 0.073 0.000 2.372 52 E HA 0.121 4.487 4.350 0.027 0.000 0.201 52 E C -0.272 176.386 176.600 0.096 0.000 0.938 52 E CA 0.599 57.047 56.400 0.080 0.000 0.944 52 E CB 1.441 31.210 29.700 0.116 0.000 0.937 52 E HN -0.332 8.084 8.360 0.094 0.000 0.495 53 F N -1.690 118.246 119.950 -0.023 0.000 2.529 53 F HA 0.200 4.702 4.527 -0.041 0.000 0.320 53 F C -1.898 173.893 175.800 -0.014 0.000 1.118 53 F CA -0.242 57.741 58.000 -0.028 0.000 0.915 53 F CB 4.110 43.091 39.000 -0.032 0.000 1.161 53 F HN -0.962 7.471 8.300 0.221 0.000 0.445 54 I N 3.757 124.340 120.570 0.021 0.000 2.610 54 I HA 0.308 4.671 4.170 0.101 -0.132 0.289 54 I C -2.301 173.834 176.117 0.029 0.000 1.163 54 I CA -0.579 60.751 61.300 0.050 0.000 1.044 54 I CB 3.851 41.868 38.000 0.029 0.000 1.251 54 I HN 0.307 8.395 8.210 -0.204 0.000 0.424 55 V N 6.593 126.555 119.914 0.080 0.000 2.531 55 V HA 0.478 4.762 4.120 0.036 -0.142 0.301 55 V C -0.869 175.283 176.094 0.097 0.000 1.034 55 V CA -1.390 60.956 62.300 0.076 0.000 0.865 55 V CB 2.461 34.347 31.823 0.104 0.000 0.995 55 V HN 0.800 8.939 8.190 0.097 0.109 0.424 56 M N 4.556 124.236 119.600 0.132 0.000 2.593 56 M HA 0.726 5.406 4.480 0.140 -0.117 0.290 56 M C -2.321 174.138 176.300 0.265 0.000 1.244 56 M CA -2.494 52.920 55.300 0.190 0.000 0.857 56 M CB 4.430 37.167 32.600 0.229 0.000 1.738 56 M HN 0.357 8.718 8.290 0.118 0.000 0.461 57 A N -1.112 121.819 122.820 0.185 0.000 2.363 57 A HA 0.327 4.737 4.320 0.149 0.000 0.270 57 A C 0.540 178.171 177.584 0.078 0.000 1.121 57 A CA -1.399 50.718 52.037 0.134 0.000 0.800 57 A CB 1.335 20.376 19.000 0.068 0.000 1.052 57 A HN -0.215 8.021 8.150 0.142 0.000 0.493 58 A N 3.367 126.178 122.820 -0.015 0.000 2.024 58 A HA -0.299 3.570 4.320 -0.751 0.000 0.220 58 A C -0.367 177.090 177.584 -0.212 0.000 1.164 58 A CA 2.662 54.512 52.037 -0.312 0.000 0.643 58 A CB -0.142 18.708 19.000 -0.250 0.000 0.806 58 A HN 0.706 8.889 8.150 0.054 0.000 0.451 59 D N -4.957 115.390 120.400 -0.087 0.000 2.696 59 D HA 0.094 4.686 4.640 -0.080 0.000 0.269 59 D C -1.630 174.655 176.300 -0.024 0.000 1.319 59 D CA -0.942 53.022 54.000 -0.059 0.000 0.826 59 D CB 0.648 41.423 40.800 -0.041 0.000 1.086 59 D HN -0.286 8.017 8.370 -0.045 0.039 0.481 60 A N -0.083 122.731 122.820 -0.009 0.000 2.290 60 A HA 0.320 4.648 4.320 0.013 0.000 0.310 60 A C -1.596 175.996 177.584 0.013 0.000 1.202 60 A CA -0.473 51.574 52.037 0.016 0.000 0.837 60 A CB 1.478 20.506 19.000 0.046 0.000 1.139 60 A HN -0.345 7.644 8.150 -0.018 0.150 0.509 61 E N 1.315 121.521 120.200 0.011 0.000 2.320 61 E HA 0.348 4.806 4.350 0.009 -0.102 0.264 61 E C -2.550 174.056 176.600 0.011 0.000 0.923 61 E CA -3.957 52.447 56.400 0.008 0.000 0.796 61 E CB 2.058 31.758 29.700 -0.001 0.000 1.262 61 E HN 0.128 8.494 8.360 0.010 0.000 0.428 62 P HA 0.100 4.519 4.420 -0.000 0.000 0.271 62 P C -0.832 176.474 177.300 0.011 0.000 1.216 62 P CA -0.190 62.912 63.100 0.003 0.000 0.771 62 P CB 0.967 32.664 31.700 -0.004 0.000 0.864 63 L N 3.070 124.297 121.223 0.007 0.000 2.179 63 L HA -0.230 4.126 4.340 0.027 0.000 0.208 63 L C 1.858 178.741 176.870 0.021 0.000 1.096 63 L CA 2.523 57.371 54.840 0.014 0.000 0.779 63 L CB 0.056 42.113 42.059 -0.003 0.000 0.922 63 L HN 0.170 8.400 8.230 -0.000 0.000 0.443 64 E N -0.788 119.418 120.200 0.010 0.000 2.219 64 E HA -0.301 4.061 4.350 0.020 0.000 0.198 64 E C 1.094 177.709 176.600 0.025 0.000 0.998 64 E CA 2.680 59.087 56.400 0.012 0.000 0.818 64 E CB -0.893 28.802 29.700 -0.008 0.000 0.741 64 E HN 0.495 8.856 8.360 0.002 0.000 0.477 65 I N -3.287 117.294 120.570 0.018 0.000 2.716 65 I HA -0.153 4.030 4.170 0.023 0.000 0.259 65 I C 0.933 177.098 176.117 0.081 0.000 1.172 65 I CA 1.633 62.953 61.300 0.034 0.000 1.478 65 I CB 0.581 38.585 38.000 0.007 0.000 1.104 65 I HN -0.948 7.238 8.210 0.011 0.031 0.439 66 I N -1.018 119.591 120.570 0.066 0.000 2.614 66 I HA -0.362 3.854 4.170 0.076 0.000 0.258 66 I C 1.367 177.519 176.117 0.058 0.000 1.189 66 I CA 2.593 63.938 61.300 0.075 0.000 1.462 66 I CB -0.750 37.307 38.000 0.096 0.000 1.092 66 I HN -0.560 7.558 8.210 0.052 0.123 0.442 67 L N -3.704 117.554 121.223 0.059 0.000 2.529 67 L HA -0.052 4.278 4.340 -0.016 0.000 0.223 67 L C 0.217 177.119 176.870 0.052 0.000 1.113 67 L CA 0.690 55.547 54.840 0.029 0.000 0.861 67 L CB -0.120 41.955 42.059 0.027 0.000 1.012 67 L HN -0.559 7.677 8.230 0.067 0.034 0.461 68 H N -1.356 117.706 119.070 -0.013 0.000 2.436 68 H HA -0.181 4.368 4.556 -0.012 0.000 0.294 68 H C 1.152 176.474 175.328 -0.011 0.000 1.048 68 H CA 2.485 58.527 56.048 -0.010 0.000 1.353 68 H CB 0.851 30.611 29.762 -0.003 0.000 1.414 68 H HN -0.880 7.324 8.280 0.181 0.185 0.536 69 L N -1.165 120.081 121.223 0.038 0.000 1.971 69 L HA -0.202 4.141 4.340 0.005 0.000 0.215 69 L C -1.233 175.598 176.870 -0.065 0.000 1.072 69 L CA 2.890 57.725 54.840 -0.008 0.000 0.758 69 L CB -1.165 40.904 42.059 0.015 0.000 0.889 69 L HN -0.769 7.493 8.230 0.086 0.019 0.433 70 P HA -0.037 4.348 4.420 -0.059 0.000 0.271 70 P C -0.875 176.367 177.300 -0.097 0.000 1.233 70 P CA -0.195 62.856 63.100 -0.082 0.000 0.764 70 P CB 0.369 32.000 31.700 -0.116 0.000 0.825 71 L N 3.604 124.776 121.223 -0.084 0.000 2.071 71 L HA -0.143 4.123 4.340 -0.123 0.000 0.201 71 L C 0.893 177.727 176.870 -0.060 0.000 1.076 71 L CA 1.857 56.644 54.840 -0.088 0.000 0.755 71 L CB 0.121 42.135 42.059 -0.075 0.000 0.915 71 L HN 0.254 8.445 8.230 -0.065 0.000 0.445 72 L N -2.853 118.345 121.223 -0.042 0.000 2.783 72 L HA 0.170 4.493 4.340 -0.028 0.000 0.174 72 L C -0.555 176.303 176.870 -0.020 0.000 1.235 72 L CA 0.917 55.740 54.840 -0.027 0.000 0.862 72 L CB 0.359 42.407 42.059 -0.018 0.000 1.249 72 L HN -0.575 7.632 8.230 -0.038 0.000 0.518 73 C N -4.090 115.205 119.300 -0.009 0.000 3.253 73 C HA 0.081 4.543 4.460 0.004 0.000 0.361 73 C C 0.707 175.714 174.990 0.028 0.000 1.498 73 C CA -1.948 57.076 59.018 0.010 0.000 1.163 73 C CB 1.152 28.901 27.740 0.016 0.000 1.687 73 C HN -0.480 7.744 8.230 -0.009 0.000 0.430 74 E N 1.955 122.188 120.200 0.056 0.000 2.171 74 E HA -0.409 3.975 4.350 0.056 0.000 0.197 74 E C 0.776 177.384 176.600 0.013 0.000 0.997 74 E CA 3.042 59.469 56.400 0.045 0.000 0.810 74 E CB -0.788 28.936 29.700 0.039 0.000 0.738 74 E HN 0.468 8.872 8.360 0.073 0.000 0.467 75 D N -0.447 119.959 120.400 0.011 0.000 2.221 75 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 75 D C 1.167 177.466 176.300 -0.001 0.000 0.982 75 D CA 2.487 56.488 54.000 0.002 0.000 0.857 75 D CB 0.082 40.884 40.800 0.002 0.000 0.934 75 D HN -0.551 7.807 8.370 0.016 0.022 0.475 76 K N -2.020 118.380 120.400 -0.000 0.000 2.437 76 K HA 0.030 4.347 4.320 -0.005 0.000 0.198 76 K C -1.318 175.280 176.600 -0.004 0.000 1.024 76 K CA -1.293 54.991 56.287 -0.005 0.000 1.148 76 K CB -0.007 32.488 32.500 -0.009 0.000 0.860 76 K HN -0.402 7.694 8.250 0.003 0.156 0.515 77 N N -2.328 116.371 118.700 -0.002 0.000 2.469 77 N HA -0.440 4.337 4.740 -0.010 -0.043 0.283 77 N C -1.835 173.676 175.510 0.002 0.000 1.326 77 N CA 1.406 54.454 53.050 -0.005 0.000 0.646 77 N CB -1.983 36.500 38.487 -0.006 0.000 0.894 77 N HN -0.075 8.091 8.380 -0.001 0.214 0.533 78 V N 0.635 120.557 119.914 0.014 0.000 2.722 78 V HA 0.268 4.400 4.120 0.021 0.000 0.260 78 V C -1.934 174.209 176.094 0.081 0.000 0.941 78 V CA -2.437 59.887 62.300 0.039 0.000 0.888 78 V CB 2.347 34.195 31.823 0.042 0.000 1.059 78 V HN -0.141 8.057 8.190 0.012 0.000 0.486 79 P HA 0.089 4.389 4.420 -0.200 0.000 0.271 79 P C -2.354 174.940 177.300 -0.010 0.000 1.218 79 P CA -0.262 62.773 63.100 -0.108 0.000 0.780 79 P CB 0.790 32.376 31.700 -0.189 0.000 0.901 80 Y N -4.837 115.304 120.300 -0.265 0.000 2.457 80 Y HA 0.173 4.729 4.550 -0.252 -0.157 0.322 80 Y C -2.774 172.880 175.900 -0.409 0.000 1.218 80 Y CA -1.876 56.041 58.100 -0.304 0.000 1.116 80 Y CB 1.843 40.126 38.460 -0.295 0.000 1.335 80 Y HN -0.513 7.461 8.280 -0.511 0.000 0.452 81 V N 0.870 120.569 119.914 -0.357 0.000 2.891 81 V HA 0.217 3.996 4.120 -0.568 0.000 0.304 81 V C -2.092 173.850 176.094 -0.254 0.000 1.171 81 V CA -0.556 61.500 62.300 -0.407 0.000 0.943 81 V CB 4.078 35.731 31.823 -0.284 0.000 1.037 81 V HN 0.022 8.094 8.190 -0.197 0.000 0.427 82 F N 5.179 125.142 119.950 0.021 0.000 2.379 82 F HA 0.886 5.684 4.527 0.048 -0.243 0.332 82 F C -0.166 175.630 175.800 -0.006 0.000 1.096 82 F CA -1.790 56.226 58.000 0.027 0.000 1.105 82 F CB 1.419 40.443 39.000 0.040 0.000 1.189 82 F HN 0.065 8.218 8.300 -0.245 0.000 0.515 83 V N -4.828 115.216 119.914 0.217 0.000 2.789 83 V HA 0.482 4.653 4.120 0.084 0.000 0.311 83 V C -0.281 175.862 176.094 0.083 0.000 1.073 83 V CA -2.559 59.806 62.300 0.110 0.000 0.921 83 V CB 3.382 35.254 31.823 0.082 0.000 1.009 83 V HN -0.258 8.090 8.190 0.264 0.000 0.426 84 R N 7.748 128.279 120.500 0.052 0.000 4.609 84 R HA 0.066 4.426 4.340 0.033 0.000 0.235 84 R C -1.371 174.945 176.300 0.026 0.000 1.836 84 R CA -0.261 55.859 56.100 0.034 0.000 1.564 84 R CB -2.127 28.189 30.300 0.026 0.000 1.382 84 R HN 0.616 8.913 8.270 0.045 0.000 0.776 85 S N -1.238 114.482 115.700 0.032 0.000 2.561 85 S HA 0.101 4.582 4.470 0.019 0.000 0.292 85 S C -1.286 173.332 174.600 0.031 0.000 1.107 85 S CA -0.183 58.032 58.200 0.025 0.000 0.969 85 S CB 1.851 65.062 63.200 0.019 0.000 1.150 85 S HN -0.468 7.776 8.310 0.044 0.092 0.451 86 K N 2.729 123.144 120.400 0.026 0.000 2.244 86 K HA -0.008 4.335 4.320 0.037 0.000 0.200 86 K C 1.312 177.926 176.600 0.023 0.000 1.052 86 K CA 1.377 57.681 56.287 0.029 0.000 0.980 86 K CB -0.065 32.450 32.500 0.025 0.000 0.838 86 K HN 0.236 8.499 8.250 0.020 0.000 0.481 87 Q N 0.486 120.296 119.800 0.017 0.000 2.197 87 Q HA -0.251 4.097 4.340 0.013 0.000 0.207 87 Q C 2.231 178.240 176.000 0.014 0.000 0.984 87 Q CA 3.110 58.921 55.803 0.013 0.000 0.869 87 Q CB -0.685 28.059 28.738 0.009 0.000 0.906 87 Q HN 0.471 8.750 8.270 0.015 0.000 0.426 88 A N -2.086 120.743 122.820 0.016 0.000 1.930 88 A HA -0.107 4.220 4.320 0.012 0.000 0.215 88 A C 1.639 179.235 177.584 0.021 0.000 1.176 88 A CA 2.545 54.591 52.037 0.015 0.000 0.632 88 A CB -0.966 18.042 19.000 0.014 0.000 0.819 88 A HN 0.047 8.183 8.150 0.017 0.023 0.445 89 L N -1.434 119.806 121.223 0.028 0.000 2.201 89 L HA -0.246 4.115 4.340 0.035 0.000 0.212 89 L C 2.039 178.927 176.870 0.030 0.000 1.105 89 L CA 2.245 57.105 54.840 0.035 0.000 0.775 89 L CB -0.213 41.874 42.059 0.046 0.000 0.913 89 L HN -0.309 7.854 8.230 0.029 0.085 0.440 90 G N -2.259 106.556 108.800 0.025 0.000 2.403 90 G HA2 -0.220 3.746 3.960 0.024 0.000 0.216 90 G HA3 -0.220 3.886 3.960 0.019 -0.134 0.216 90 G C 0.887 175.797 174.900 0.017 0.000 1.154 90 G CA 1.962 47.075 45.100 0.021 0.000 0.784 90 G HN 0.101 8.375 8.290 0.024 0.030 0.538 91 R N 0.326 120.835 120.500 0.015 0.000 2.173 91 R HA 0.013 4.360 4.340 0.011 0.000 0.208 91 R C 1.544 177.851 176.300 0.012 0.000 1.035 91 R CA 1.551 57.658 56.100 0.012 0.000 1.004 91 R CB -0.567 29.739 30.300 0.009 0.000 0.917 91 R HN -0.871 7.318 8.270 0.016 0.090 0.462 92 A N 0.367 123.196 122.820 0.014 0.000 1.873 92 A HA -0.163 4.163 4.320 0.009 0.000 0.215 92 A C 1.479 179.071 177.584 0.014 0.000 1.186 92 A CA 2.949 54.994 52.037 0.013 0.000 0.616 92 A CB -0.173 18.837 19.000 0.017 0.000 0.823 92 A HN 0.200 8.360 8.150 0.017 0.000 0.442 93 C N -4.653 114.658 119.300 0.019 0.000 2.432 93 C HA -0.190 4.282 4.460 0.020 0.000 0.280 93 C C 0.753 175.753 174.990 0.017 0.000 1.353 93 C CA 0.570 59.601 59.018 0.021 0.000 1.766 93 C CB 0.034 27.790 27.740 0.027 0.000 1.924 93 C HN -0.743 7.500 8.230 0.022 0.000 0.509 94 G N 1.332 110.141 108.800 0.015 0.000 2.580 94 G HA2 -0.189 3.777 3.960 0.011 0.000 0.204 94 G HA3 -0.189 3.778 3.960 0.012 0.000 0.204 94 G C -1.001 173.907 174.900 0.012 0.000 1.107 94 G CA 0.029 45.137 45.100 0.012 0.000 0.881 94 G HN -0.628 7.543 8.290 0.015 0.128 0.497 95 V N -0.478 119.444 119.914 0.013 0.000 3.012 95 V HA 0.269 4.396 4.120 0.011 0.000 0.307 95 V C -0.504 175.597 176.094 0.011 0.000 1.166 95 V CA -1.425 60.882 62.300 0.012 0.000 0.974 95 V CB 4.357 36.188 31.823 0.015 0.000 1.040 95 V HN -0.158 8.040 8.190 0.013 0.000 0.428 96 S N 5.367 121.073 115.700 0.009 0.000 3.324 96 S HA 0.058 4.533 4.470 0.008 0.000 0.229 96 S C -0.780 173.825 174.600 0.009 0.000 1.417 96 S CA -0.081 58.123 58.200 0.008 0.000 1.211 96 S CB -1.217 61.986 63.200 0.007 0.000 1.157 96 S HN 0.571 8.886 8.310 0.009 0.000 0.491 97 R N 0.020 120.527 120.500 0.011 0.000 2.828 97 R HA 0.171 4.517 4.340 0.010 0.000 0.280 97 R C -2.885 173.423 176.300 0.014 0.000 1.020 97 R CA -1.794 54.313 56.100 0.011 0.000 0.855 97 R CB 2.248 32.555 30.300 0.011 0.000 1.278 97 R HN -0.468 7.720 8.270 0.012 0.089 0.495 98 P HA 0.043 4.475 4.420 0.020 0.000 0.269 98 P C -1.204 176.109 177.300 0.022 0.000 1.252 98 P CA -0.224 62.887 63.100 0.018 0.000 0.780 98 P CB -0.079 31.631 31.700 0.016 0.000 0.829 99 V N 4.628 124.559 119.914 0.027 0.000 2.811 99 V HA -0.137 4.000 4.120 0.028 0.000 0.302 99 V C 0.169 176.286 176.094 0.039 0.000 1.063 99 V CA -0.565 61.755 62.300 0.032 0.000 1.088 99 V CB 1.930 33.775 31.823 0.036 0.000 0.982 99 V HN -0.110 8.097 8.190 0.028 0.000 0.485 100 I N 4.477 125.070 120.570 0.040 0.000 2.364 100 I HA -0.031 4.165 4.170 0.045 0.000 0.241 100 I C -1.160 174.995 176.117 0.063 0.000 1.082 100 I CA 1.726 63.054 61.300 0.046 0.000 1.401 100 I CB 0.382 38.405 38.000 0.037 0.000 1.126 100 I HN -0.230 8.001 8.210 0.036 0.000 0.429 101 A N -2.858 119.998 122.820 0.060 0.000 2.414 101 A HA 0.602 5.099 4.320 0.085 -0.126 0.286 101 A C -2.086 175.536 177.584 0.063 0.000 1.073 101 A CA -1.272 50.807 52.037 0.071 0.000 0.727 101 A CB 1.606 20.650 19.000 0.072 0.000 1.215 101 A HN -0.367 7.813 8.150 0.050 0.000 0.430 102 C N 0.218 119.560 119.300 0.069 0.000 2.719 102 C HA 0.505 4.999 4.460 0.057 0.000 0.327 102 C C -1.485 173.551 174.990 0.077 0.000 1.238 102 C CA -3.682 55.375 59.018 0.065 0.000 1.727 102 C CB 3.628 31.404 27.740 0.060 0.000 2.256 102 C HN 0.563 8.840 8.230 0.077 0.000 0.489 103 S N -1.125 114.620 115.700 0.076 0.000 2.579 103 S HA 0.258 4.875 4.470 0.125 -0.072 0.272 103 S C -1.452 173.201 174.600 0.089 0.000 1.141 103 S CA -1.186 57.071 58.200 0.096 0.000 0.843 103 S CB 2.960 66.209 63.200 0.080 0.000 1.122 103 S HN -0.142 8.206 8.310 0.064 0.000 0.468 104 V N 2.087 122.073 119.914 0.120 0.000 2.409 104 V HA 0.379 4.519 4.120 0.033 0.000 0.291 104 V C -0.566 175.564 176.094 0.061 0.000 1.020 104 V CA -1.256 61.081 62.300 0.060 0.000 0.848 104 V CB 2.389 34.198 31.823 -0.023 0.000 0.990 104 V HN 0.458 8.642 8.190 0.188 0.119 0.430 105 T N 2.932 117.506 114.554 0.032 0.000 2.832 105 T HA 0.184 4.734 4.350 0.044 -0.175 0.296 105 T C -0.213 174.487 174.700 -0.000 0.000 0.968 105 T CA -0.955 61.163 62.100 0.030 0.000 1.107 105 T CB 0.933 69.820 68.868 0.033 0.000 0.916 105 T HN 0.047 8.303 8.240 0.027 0.000 0.517 106 I N 5.302 125.874 120.570 0.003 0.000 2.440 106 I HA 0.036 4.159 4.170 -0.079 0.000 0.294 106 I C -1.126 174.975 176.117 -0.026 0.000 0.995 106 I CA -0.342 60.938 61.300 -0.032 0.000 1.306 106 I CB 1.388 39.383 38.000 -0.010 0.000 1.407 106 I HN -0.096 8.129 8.210 0.024 0.000 0.501 107 K N 7.527 127.888 120.400 -0.065 0.000 2.182 107 K HA 0.183 4.516 4.320 0.022 0.000 0.262 107 K C -1.042 175.548 176.600 -0.016 0.000 0.957 107 K CA -1.113 55.166 56.287 -0.015 0.000 0.842 107 K CB 1.877 34.391 32.500 0.023 0.000 1.099 107 K HN 0.287 8.456 8.250 -0.135 0.000 0.438 108 E N 4.921 125.130 120.200 0.015 0.000 2.354 108 E HA -0.069 4.281 4.350 -0.000 0.000 0.269 108 E C 0.274 176.887 176.600 0.022 0.000 1.036 108 E CA 0.802 57.209 56.400 0.012 0.000 0.876 108 E CB 0.605 30.315 29.700 0.017 0.000 1.009 108 E HN 0.338 8.715 8.360 0.029 0.000 0.416 109 G N 4.252 113.060 108.800 0.012 0.000 2.366 109 G HA2 -0.300 3.667 3.960 0.012 0.000 0.299 109 G HA3 -0.300 3.675 3.960 0.025 0.000 0.299 109 G C -0.888 174.034 174.900 0.037 0.000 1.020 109 G CA 0.606 45.718 45.100 0.020 0.000 1.026 109 G HN 0.329 8.621 8.290 0.003 0.000 0.512 110 S N -2.332 113.377 115.700 0.015 0.000 2.536 110 S HA 0.300 4.839 4.470 0.116 0.000 0.298 110 S C 0.617 175.202 174.600 -0.025 0.000 1.083 110 S CA -1.646 56.572 58.200 0.030 0.000 0.995 110 S CB 3.588 66.754 63.200 -0.056 0.000 1.058 110 S HN -0.826 7.475 8.310 -0.015 0.000 0.488 111 Q N 4.296 124.110 119.800 0.024 0.000 2.170 111 Q HA -0.266 4.071 4.340 -0.004 0.000 0.203 111 Q C 1.885 177.841 176.000 -0.074 0.000 0.976 111 Q CA 2.362 58.165 55.803 -0.001 0.000 0.858 111 Q CB -0.340 28.428 28.738 0.051 0.000 0.907 111 Q HN 0.756 9.097 8.270 0.118 0.000 0.433 112 L N -1.037 120.071 121.223 -0.192 0.000 2.131 112 L HA -0.265 3.971 4.340 -0.173 0.000 0.210 112 L C 1.363 178.108 176.870 -0.209 0.000 1.092 112 L CA 1.878 56.558 54.840 -0.268 0.000 0.759 112 L CB -0.456 41.264 42.059 -0.566 0.000 0.903 112 L HN -0.290 7.768 8.230 -0.252 0.021 0.435 113 K N -1.092 119.195 120.400 -0.188 0.000 2.113 113 K HA -0.486 3.756 4.320 -0.130 0.000 0.208 113 K C 1.981 178.534 176.600 -0.078 0.000 1.047 113 K CA 3.464 59.679 56.287 -0.120 0.000 0.928 113 K CB -0.531 31.919 32.500 -0.084 0.000 0.716 113 K HN -0.522 7.476 8.250 -0.208 0.127 0.446 114 Q N -2.059 117.702 119.800 -0.066 0.000 2.234 114 Q HA -0.275 4.046 4.340 -0.032 0.000 0.206 114 Q C 2.360 178.333 176.000 -0.044 0.000 0.980 114 Q CA 2.708 58.486 55.803 -0.043 0.000 0.869 114 Q CB -0.343 28.376 28.738 -0.032 0.000 0.912 114 Q HN -0.419 7.795 8.270 -0.072 0.013 0.436 115 Q N -1.486 118.274 119.800 -0.067 0.000 2.178 115 Q HA -0.090 4.223 4.340 -0.046 0.000 0.195 115 Q C 2.248 178.203 176.000 -0.075 0.000 0.960 115 Q CA 2.575 58.337 55.803 -0.067 0.000 0.843 115 Q CB 1.038 29.726 28.738 -0.083 0.000 0.927 115 Q HN -0.286 7.772 8.270 -0.087 0.160 0.487 116 I N 1.147 121.647 120.570 -0.115 0.000 2.264 116 I HA -0.551 3.499 4.170 -0.200 0.000 0.248 116 I C 2.114 178.234 176.117 0.005 0.000 1.111 116 I CA 4.169 65.393 61.300 -0.126 0.000 1.382 116 I CB -0.282 37.614 38.000 -0.174 0.000 1.060 116 I HN 0.425 8.553 8.210 -0.136 0.000 0.418 117 Q N -0.926 118.870 119.800 -0.006 0.000 2.167 117 Q HA -0.332 4.035 4.340 0.044 0.000 0.202 117 Q C 2.237 178.253 176.000 0.028 0.000 0.970 117 Q CA 3.692 59.507 55.803 0.020 0.000 0.855 117 Q CB -0.238 28.499 28.738 -0.002 0.000 0.911 117 Q HN 0.296 8.419 8.270 -0.037 0.124 0.438 118 S N 0.233 115.941 115.700 0.013 0.000 2.345 118 S HA -0.221 4.255 4.470 0.009 0.000 0.219 118 S C 2.201 176.823 174.600 0.036 0.000 1.031 118 S CA 2.878 61.086 58.200 0.014 0.000 0.984 118 S CB -0.313 62.886 63.200 -0.001 0.000 0.874 118 S HN -0.789 7.400 8.310 -0.004 0.119 0.451 119 I N 1.250 121.854 120.570 0.057 0.000 2.493 119 I HA -0.366 3.849 4.170 0.074 0.000 0.254 119 I C 1.586 177.823 176.117 0.201 0.000 1.160 119 I CA 2.043 63.411 61.300 0.113 0.000 1.445 119 I CB -0.109 37.956 38.000 0.108 0.000 1.086 119 I HN -0.101 8.128 8.210 0.031 0.000 0.433 120 Q N 0.746 120.692 119.800 0.244 0.000 2.096 120 Q HA -0.504 3.975 4.340 0.231 0.000 0.204 120 Q C 1.738 177.737 176.000 -0.001 0.000 0.982 120 Q CA 3.715 59.631 55.803 0.188 0.000 0.850 120 Q CB -0.469 28.372 28.738 0.171 0.000 0.901 120 Q HN 0.013 8.375 8.270 0.196 0.026 0.422 121 Q N -1.534 118.272 119.800 0.009 0.000 2.248 121 Q HA -0.322 3.994 4.340 -0.040 0.000 0.208 121 Q C 2.362 178.334 176.000 -0.047 0.000 0.984 121 Q CA 2.777 58.565 55.803 -0.025 0.000 0.875 121 Q CB -0.711 28.020 28.738 -0.012 0.000 0.910 121 Q HN -0.220 8.071 8.270 0.035 0.000 0.433 122 S N -0.624 115.057 115.700 -0.032 0.000 2.368 122 S HA -0.284 4.160 4.470 -0.043 0.000 0.225 122 S C 2.106 176.639 174.600 -0.112 0.000 1.030 122 S CA 3.075 61.246 58.200 -0.048 0.000 0.999 122 S CB -0.366 62.828 63.200 -0.009 0.000 0.844 122 S HN -0.406 7.746 8.310 0.005 0.161 0.459 123 I N 0.786 121.249 120.570 -0.178 0.000 2.202 123 I HA -0.513 3.485 4.170 -0.287 0.000 0.242 123 I C 1.457 177.418 176.117 -0.261 0.000 1.091 123 I CA 3.556 64.682 61.300 -0.291 0.000 1.368 123 I CB -0.229 37.489 38.000 -0.469 0.000 1.058 123 I HN -0.557 7.469 8.210 -0.160 0.087 0.410 124 E N 0.139 120.218 120.200 -0.201 0.000 2.070 124 E HA -0.431 3.812 4.350 -0.177 0.000 0.197 124 E C 2.400 178.928 176.600 -0.121 0.000 1.004 124 E CA 3.638 59.946 56.400 -0.153 0.000 0.805 124 E CB -0.395 29.243 29.700 -0.103 0.000 0.744 124 E HN -0.671 7.579 8.360 -0.185 0.000 0.451 125 R N -2.568 117.872 120.500 -0.100 0.000 2.139 125 R HA -0.253 4.054 4.340 -0.056 0.000 0.243 125 R C 2.313 178.566 176.300 -0.079 0.000 1.145 125 R CA 2.745 58.802 56.100 -0.072 0.000 0.976 125 R CB -0.168 30.097 30.300 -0.058 0.000 0.866 125 R HN -0.372 7.838 8.270 -0.099 0.000 0.449 126 L N -2.339 118.810 121.223 -0.123 0.000 2.354 126 L HA -0.096 4.198 4.340 -0.076 0.000 0.212 126 L C 1.757 178.540 176.870 -0.144 0.000 1.091 126 L CA 1.860 56.623 54.840 -0.129 0.000 0.828 126 L CB 0.377 42.327 42.059 -0.183 0.000 0.973 126 L HN -0.428 7.566 8.230 -0.152 0.144 0.461 127 L N -2.924 118.181 121.223 -0.198 0.000 1.989 127 L HA -0.284 3.896 4.340 -0.266 0.000 0.211 127 L C 0.937 177.776 176.870 -0.053 0.000 1.071 127 L CA 2.661 57.390 54.840 -0.184 0.000 0.749 127 L CB 0.310 42.252 42.059 -0.195 0.000 0.890 127 L HN -0.492 7.494 8.230 -0.209 0.118 0.431 128 V N 0.000 119.888 119.914 -0.044 0.000 2.409 128 V HA 0.000 4.231 4.120 0.009 -0.106 0.244 128 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 128 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 128 V HN 0.000 8.151 8.190 -0.066 0.000 0.556