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 1rqv_1_B DATA FIRST_RESID 1 DATA SEQUENCE SITKDQIIEA VAAMSVMDVV ELISAMEEKF GVSAAAAVAV AAGPVEAAEE DATA SEQUENCE KTEFDVILKA AGANKVAVIK AVRGATGLGL KEAKDLVESA PAALKEGVSK DATA SEQUENCE DDAEALKKAL EEAGAEVEVK 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 S HA 0.000 4.473 4.470 0.005 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 I N 2.919 123.493 120.570 0.007 0.000 2.886 2 I HA 0.188 4.363 4.170 0.009 0.000 0.311 2 I C -0.461 175.662 176.117 0.009 0.000 1.287 2 I CA -0.997 60.309 61.300 0.009 0.000 0.995 2 I CB -0.810 37.197 38.000 0.011 0.000 1.962 2 I HN -0.092 8.123 8.210 0.007 0.000 0.586 3 T N 2.021 116.580 114.554 0.008 0.000 2.899 3 T HA 0.214 4.569 4.350 0.007 0.000 0.284 3 T C 0.208 174.913 174.700 0.007 0.000 1.004 3 T CA -1.817 60.287 62.100 0.007 0.000 1.043 3 T CB 1.826 70.697 68.868 0.005 0.000 1.013 3 T HN 0.123 8.729 8.240 0.007 -0.361 0.518 4 K N 1.209 121.612 120.400 0.006 0.000 2.044 4 K HA -0.413 3.912 4.320 0.007 0.000 0.210 4 K C 2.070 178.673 176.600 0.005 0.000 1.049 4 K CA 4.468 60.758 56.287 0.005 0.000 0.927 4 K CB -0.371 32.131 32.500 0.003 0.000 0.713 4 K HN 0.486 8.739 8.250 0.005 0.000 0.443 5 D N -1.841 118.562 120.400 0.004 0.000 2.097 5 D HA -0.219 4.423 4.640 0.003 0.000 0.195 5 D C 2.230 178.533 176.300 0.004 0.000 0.989 5 D CA 3.453 57.455 54.000 0.003 0.000 0.827 5 D CB -0.465 40.337 40.800 0.003 0.000 0.966 5 D HN -0.004 8.368 8.370 0.004 0.000 0.456 6 Q N -1.953 117.850 119.800 0.005 0.000 2.248 6 Q HA -0.314 4.029 4.340 0.005 0.000 0.208 6 Q C 2.235 178.239 176.000 0.006 0.000 0.984 6 Q CA 2.827 58.633 55.803 0.005 0.000 0.875 6 Q CB 0.071 28.813 28.738 0.006 0.000 0.910 6 Q HN -0.621 7.652 8.270 0.005 0.000 0.433 7 I N -1.740 118.835 120.570 0.008 0.000 2.500 7 I HA -0.382 3.794 4.170 0.010 0.000 0.252 7 I C 1.140 177.261 176.117 0.008 0.000 1.142 7 I CA 2.719 64.025 61.300 0.009 0.000 1.451 7 I CB 0.068 38.075 38.000 0.012 0.000 1.093 7 I HN -0.692 7.379 8.210 0.007 0.144 0.430 8 I N 0.374 120.948 120.570 0.006 0.000 2.127 8 I HA -0.637 3.536 4.170 0.005 0.000 0.241 8 I C 1.955 178.075 176.117 0.005 0.000 1.075 8 I CA 4.129 65.432 61.300 0.005 0.000 1.334 8 I CB -0.457 37.545 38.000 0.003 0.000 1.040 8 I HN -0.280 7.814 8.210 0.005 0.119 0.405 9 E N -1.431 118.772 120.200 0.004 0.000 2.338 9 E HA -0.258 4.095 4.350 0.004 0.000 0.197 9 E C 1.126 177.729 176.600 0.005 0.000 1.007 9 E CA 2.369 58.772 56.400 0.004 0.000 0.849 9 E CB -0.312 29.390 29.700 0.004 0.000 0.774 9 E HN -0.483 7.880 8.360 0.004 0.000 0.506 10 A N -0.974 121.850 122.820 0.006 0.000 1.930 10 A HA -0.066 4.257 4.320 0.006 0.000 0.215 10 A C 2.109 179.697 177.584 0.007 0.000 1.176 10 A CA 2.563 54.604 52.037 0.007 0.000 0.632 10 A CB 0.025 19.030 19.000 0.008 0.000 0.819 10 A HN -0.748 7.281 8.150 0.006 0.125 0.445 11 V N -0.681 119.238 119.914 0.007 0.000 2.667 11 V HA -0.287 3.839 4.120 0.009 0.000 0.252 11 V C 1.271 177.369 176.094 0.006 0.000 1.065 11 V CA 2.860 65.164 62.300 0.008 0.000 1.083 11 V CB -0.133 31.695 31.823 0.008 0.000 0.692 11 V HN -0.306 7.797 8.190 0.007 0.091 0.468 12 A N -3.153 119.670 122.820 0.005 0.000 2.278 12 A HA 0.030 4.352 4.320 0.004 0.000 0.212 12 A C -0.651 176.935 177.584 0.004 0.000 1.213 12 A CA 0.536 52.575 52.037 0.004 0.000 0.840 12 A CB -0.808 18.194 19.000 0.003 0.000 0.866 12 A HN -0.564 7.473 8.150 0.005 0.115 0.489 13 A N -1.553 121.270 122.820 0.004 0.000 2.063 13 A HA 0.036 4.358 4.320 0.003 0.000 0.211 13 A C -0.187 177.400 177.584 0.004 0.000 1.177 13 A CA 1.201 53.240 52.037 0.004 0.000 0.759 13 A CB 0.625 19.628 19.000 0.004 0.000 0.857 13 A HN -0.155 7.784 8.150 0.005 0.214 0.468 14 M N -2.177 117.426 119.600 0.005 0.000 2.649 14 M HA 0.141 4.624 4.480 0.004 0.000 0.294 14 M C -0.604 175.698 176.300 0.004 0.000 1.206 14 M CA -1.328 53.975 55.300 0.005 0.000 0.928 14 M CB 2.664 35.267 32.600 0.006 0.000 1.571 14 M HN -0.801 7.492 8.290 0.005 0.000 0.501 15 S N -0.098 115.605 115.700 0.004 0.000 2.624 15 S HA -0.022 4.450 4.470 0.003 0.000 0.263 15 S C 1.278 175.881 174.600 0.005 0.000 1.287 15 S CA -0.737 57.466 58.200 0.004 0.000 0.990 15 S CB 1.034 64.236 63.200 0.003 0.000 0.950 15 S HN 0.102 8.415 8.310 0.004 0.000 0.561 16 V N 1.641 121.557 119.914 0.004 0.000 2.295 16 V HA -0.474 3.649 4.120 0.005 0.000 0.246 16 V C 1.761 177.859 176.094 0.005 0.000 1.049 16 V CA 4.052 66.355 62.300 0.005 0.000 1.024 16 V CB -0.178 31.647 31.823 0.004 0.000 0.648 16 V HN 0.534 8.726 8.190 0.004 0.000 0.447 17 M N -2.030 117.573 119.600 0.005 0.000 2.080 17 M HA -0.332 4.151 4.480 0.005 0.000 0.260 17 M C 1.900 178.203 176.300 0.006 0.000 1.068 17 M CA 3.307 58.610 55.300 0.005 0.000 1.109 17 M CB -1.449 31.153 32.600 0.004 0.000 1.342 17 M HN -0.148 8.144 8.290 0.004 0.000 0.405 18 D N -1.921 118.483 120.400 0.006 0.000 2.218 18 D HA -0.196 4.635 4.640 0.006 -0.187 0.204 18 D C 2.642 178.948 176.300 0.009 0.000 0.976 18 D CA 3.136 57.139 54.000 0.006 0.000 0.853 18 D CB -0.291 40.512 40.800 0.006 0.000 0.939 18 D HN 0.042 8.341 8.370 0.005 0.074 0.481 19 V N -0.036 119.883 119.914 0.009 0.000 2.407 19 V HA -0.432 3.695 4.120 0.012 0.000 0.245 19 V C 1.441 177.543 176.094 0.013 0.000 1.041 19 V CA 3.328 65.635 62.300 0.011 0.000 1.040 19 V CB 0.237 32.065 31.823 0.009 0.000 0.671 19 V HN -0.892 7.154 8.190 0.007 0.148 0.455 20 V N 0.561 120.481 119.914 0.011 0.000 2.324 20 V HA -0.581 3.547 4.120 0.012 0.000 0.250 20 V C 2.268 178.371 176.094 0.014 0.000 1.060 20 V CA 4.891 67.198 62.300 0.011 0.000 1.042 20 V CB -0.808 31.021 31.823 0.009 0.000 0.650 20 V HN 0.143 8.255 8.190 0.009 0.084 0.450 21 E N -1.001 119.207 120.200 0.013 0.000 2.077 21 E HA -0.358 4.000 4.350 0.013 0.000 0.193 21 E C 2.426 179.037 176.600 0.018 0.000 0.989 21 E CA 3.038 59.446 56.400 0.013 0.000 0.800 21 E CB -0.234 29.471 29.700 0.009 0.000 0.746 21 E HN -0.582 7.786 8.360 0.011 -0.002 0.452 22 L N 0.458 121.693 121.223 0.020 0.000 1.944 22 L HA -0.350 4.006 4.340 0.026 0.000 0.218 22 L C 2.032 178.925 176.870 0.039 0.000 1.075 22 L CA 3.161 58.018 54.840 0.027 0.000 0.767 22 L CB -0.701 41.373 42.059 0.025 0.000 0.890 22 L HN -0.733 7.420 8.230 0.016 0.087 0.434 23 I N -2.263 118.327 120.570 0.034 0.000 2.194 23 I HA -0.603 3.597 4.170 0.049 0.000 0.246 23 I C 2.324 178.469 176.117 0.048 0.000 1.093 23 I CA 3.766 65.090 61.300 0.040 0.000 1.355 23 I CB -0.500 37.515 38.000 0.026 0.000 1.046 23 I HN -0.006 8.220 8.210 0.026 0.000 0.413 24 S N 0.137 115.859 115.700 0.036 0.000 2.368 24 S HA -0.351 4.300 4.470 0.035 -0.160 0.225 24 S C 2.008 176.633 174.600 0.042 0.000 1.030 24 S CA 3.322 61.542 58.200 0.034 0.000 0.999 24 S CB -0.105 63.109 63.200 0.022 0.000 0.844 24 S HN -0.204 8.040 8.310 0.028 0.082 0.459 25 A N 2.364 125.207 122.820 0.038 0.000 1.873 25 A HA -0.420 3.909 4.320 0.015 0.000 0.218 25 A C 1.779 179.394 177.584 0.052 0.000 1.193 25 A CA 3.152 55.206 52.037 0.029 0.000 0.629 25 A CB -0.789 18.223 19.000 0.019 0.000 0.826 25 A HN 0.397 8.361 8.150 0.035 0.208 0.447 26 M N -1.421 118.248 119.600 0.115 0.000 2.082 26 M HA -0.573 4.040 4.480 0.222 0.000 0.258 26 M C 2.377 178.846 176.300 0.282 0.000 1.069 26 M CA 4.294 59.758 55.300 0.273 0.000 1.102 26 M CB -0.331 32.470 32.600 0.335 0.000 1.336 26 M HN -0.483 7.872 8.290 0.107 0.000 0.404 27 E N -2.267 118.030 120.200 0.162 0.000 2.086 27 E HA -0.491 3.940 4.350 0.134 0.000 0.200 27 E C 2.294 178.955 176.600 0.102 0.000 1.012 27 E CA 3.398 59.869 56.400 0.119 0.000 0.812 27 E CB -0.484 29.256 29.700 0.066 0.000 0.743 27 E HN -0.409 8.024 8.360 0.120 0.000 0.453 28 E N -1.881 118.357 120.200 0.063 0.000 2.051 28 E HA -0.253 4.117 4.350 0.032 0.000 0.189 28 E C 1.583 178.183 176.600 0.001 0.000 0.979 28 E CA 1.821 58.237 56.400 0.028 0.000 0.803 28 E CB 0.158 29.863 29.700 0.008 0.000 0.761 28 E HN -0.608 7.706 8.360 0.056 0.080 0.451 29 K N -1.558 118.816 120.400 -0.043 0.000 1.977 29 K HA -0.286 3.937 4.320 -0.161 0.000 0.218 29 K C 2.756 179.233 176.600 -0.205 0.000 1.051 29 K CA 2.272 58.443 56.287 -0.194 0.000 0.953 29 K CB -0.136 32.148 32.500 -0.359 0.000 0.727 29 K HN 0.028 8.152 8.250 -0.018 0.116 0.445 30 F N -4.407 115.543 119.950 0.000 0.000 2.771 30 F HA -0.136 4.391 4.527 0.000 0.000 0.299 30 F C -0.160 175.640 175.800 0.000 0.000 1.177 30 F CA 0.934 58.934 58.000 0.000 0.000 1.450 30 F CB 0.019 39.019 39.000 0.000 0.000 1.114 30 F HN -0.108 8.138 8.300 0.075 0.099 0.587 31 G N -0.558 108.321 108.800 0.131 0.000 2.393 31 G HA2 -0.304 3.792 3.960 0.062 0.000 0.299 31 G HA3 -0.304 3.690 3.960 0.056 0.000 0.299 31 G C 0.508 175.462 174.900 0.089 0.000 0.990 31 G CA 0.884 46.033 45.100 0.082 0.000 1.118 31 G HN -0.830 7.365 8.290 0.094 0.151 0.513 32 V N -1.830 118.148 119.914 0.107 0.000 3.095 32 V HA 0.231 4.385 4.120 0.057 0.000 0.388 32 V C -0.961 175.159 176.094 0.043 0.000 1.286 32 V CA 0.157 62.497 62.300 0.068 0.000 1.406 32 V CB -0.886 30.970 31.823 0.056 0.000 1.363 32 V HN -0.334 7.939 8.190 0.139 0.000 0.532 33 S N 1.891 117.615 115.700 0.040 0.000 2.512 33 S HA 0.158 4.642 4.470 0.023 0.000 0.161 33 S C -1.474 173.139 174.600 0.022 0.000 1.383 33 S CA -0.237 57.980 58.200 0.028 0.000 1.248 33 S CB 0.511 63.728 63.200 0.029 0.000 1.488 33 S HN -0.684 7.566 8.310 0.044 0.086 0.382 34 A N 1.349 124.181 122.820 0.020 0.000 1.922 34 A HA 0.241 4.569 4.320 0.013 0.000 0.272 34 A C -1.612 175.980 177.584 0.014 0.000 1.356 34 A CA 0.644 52.690 52.037 0.016 0.000 1.041 34 A CB -0.211 18.799 19.000 0.016 0.000 1.197 34 A HN -0.135 8.027 8.150 0.020 0.000 0.533 35 A N 0.948 123.774 122.820 0.011 0.000 1.791 35 A HA 0.432 4.758 4.320 0.010 0.000 0.177 35 A C -0.873 176.715 177.584 0.007 0.000 1.851 35 A CA 0.615 52.658 52.037 0.009 0.000 1.130 35 A CB 0.798 19.804 19.000 0.009 0.000 0.958 35 A HN 0.053 8.209 8.150 0.010 0.000 0.637 36 A N -0.070 122.754 122.820 0.006 0.000 1.748 36 A HA 0.189 4.512 4.320 0.005 0.000 0.171 36 A C 0.177 177.764 177.584 0.004 0.000 1.736 36 A CA -0.021 52.019 52.037 0.005 0.000 1.179 36 A CB -0.222 18.781 19.000 0.004 0.000 0.961 36 A HN 0.044 8.198 8.150 0.006 0.000 0.653 37 A N -1.656 121.166 122.820 0.004 0.000 6.641 37 A HA -0.103 4.218 4.320 0.003 0.000 0.244 37 A C -1.027 176.559 177.584 0.003 0.000 2.164 37 A CA 0.081 52.120 52.037 0.003 0.000 0.704 37 A CB -0.016 18.987 19.000 0.004 0.000 0.982 37 A HN -0.331 7.821 8.150 0.003 0.000 0.376 38 V N -1.267 118.649 119.914 0.003 0.000 2.994 38 V HA 0.660 4.782 4.120 0.003 0.000 0.318 38 V C 0.761 176.857 176.094 0.003 0.000 1.085 38 V CA 0.772 63.074 62.300 0.003 0.000 0.998 38 V CB 2.258 34.082 31.823 0.002 0.000 1.063 38 V HN 0.753 8.945 8.190 0.003 0.000 0.447 39 A N 5.791 128.613 122.820 0.003 0.000 1.935 39 A HA -0.055 4.267 4.320 0.003 0.000 0.211 39 A C -0.614 176.971 177.584 0.003 0.000 1.388 39 A CA 1.217 53.256 52.037 0.003 0.000 0.600 39 A CB -0.475 18.527 19.000 0.003 0.000 1.011 39 A HN 0.081 8.232 8.150 0.003 0.000 0.481 40 V N -1.939 117.977 119.914 0.003 0.000 6.177 40 V HA -0.269 3.853 4.120 0.002 0.000 0.277 40 V C -1.142 174.954 176.094 0.003 0.000 0.580 40 V CA 0.121 62.423 62.300 0.002 0.000 0.697 40 V CB -0.999 30.825 31.823 0.002 0.000 0.575 40 V HN -0.230 7.962 8.190 0.003 0.000 0.569 41 A N 3.165 125.987 122.820 0.003 0.000 2.880 41 A HA 0.218 4.539 4.320 0.003 0.000 0.328 41 A C -0.840 176.745 177.584 0.002 0.000 1.440 41 A CA -0.580 51.458 52.037 0.003 0.000 1.068 41 A CB -0.648 18.354 19.000 0.003 0.000 1.163 41 A HN -0.065 8.087 8.150 0.003 0.000 0.510 42 A N 2.332 125.154 122.820 0.002 0.000 2.347 42 A HA 0.157 4.479 4.320 0.002 0.000 0.287 42 A C 0.373 177.958 177.584 0.002 0.000 1.199 42 A CA -0.227 51.811 52.037 0.002 0.000 0.851 42 A CB 0.288 19.289 19.000 0.002 0.000 1.118 42 A HN 0.193 8.344 8.150 0.002 0.000 0.525 43 G N 2.439 111.240 108.800 0.002 0.000 2.539 43 G HA2 0.122 4.083 3.960 0.002 0.000 0.258 43 G HA3 0.122 4.083 3.960 0.002 0.000 0.258 43 G C -2.081 172.820 174.900 0.001 0.000 1.202 43 G CA -1.069 44.032 45.100 0.002 0.000 0.851 43 G HN 0.192 8.483 8.290 0.002 0.000 0.556 44 P HA 0.035 4.456 4.420 0.000 0.000 0.280 44 P C -1.021 176.279 177.300 0.000 0.000 1.244 44 P CA -0.793 62.307 63.100 0.001 0.000 0.784 44 P CB 0.878 32.578 31.700 0.001 0.000 0.913 45 V N 3.053 122.967 119.914 -0.000 0.000 2.726 45 V HA -0.249 3.870 4.120 -0.001 0.000 0.304 45 V C -0.914 175.180 176.094 -0.001 0.000 1.115 45 V CA 1.397 63.697 62.300 -0.001 0.000 1.264 45 V CB 0.477 32.299 31.823 -0.002 0.000 0.867 45 V HN 0.074 8.264 8.190 -0.000 0.000 0.498 46 E N 6.990 127.190 120.200 -0.001 0.000 2.331 46 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 46 E C -1.151 175.448 176.600 -0.001 0.000 0.895 46 E CA -0.952 55.448 56.400 -0.000 0.000 0.753 46 E CB 2.295 31.995 29.700 0.001 0.000 1.216 46 E HN 0.116 8.476 8.360 -0.001 0.000 0.434 47 A N 2.602 125.422 122.820 -0.001 0.000 2.454 47 A HA -0.142 4.177 4.320 -0.002 0.000 0.256 47 A C -0.257 177.327 177.584 0.000 0.000 1.132 47 A CA 0.589 52.625 52.037 -0.001 0.000 0.810 47 A CB 0.209 19.208 19.000 -0.001 0.000 1.083 47 A HN 0.168 8.318 8.150 -0.001 0.000 0.516 48 A N -1.107 121.714 122.820 0.000 0.000 3.122 48 A HA -0.099 4.222 4.320 0.003 0.000 0.272 48 A C -0.296 177.289 177.584 0.003 0.000 1.344 48 A CA 1.048 53.087 52.037 0.002 0.000 0.735 48 A CB -2.089 16.913 19.000 0.003 0.000 1.063 48 A HN 0.499 8.649 8.150 -0.001 0.000 0.425 49 E N -0.505 119.695 120.200 0.001 0.000 2.283 49 E HA 0.039 4.390 4.350 0.001 0.000 0.267 49 E C 0.044 176.647 176.600 0.004 0.000 1.045 49 E CA -1.063 55.337 56.400 -0.000 0.000 0.884 49 E CB 0.964 30.660 29.700 -0.007 0.000 1.106 49 E HN -0.085 8.275 8.360 -0.001 0.000 0.408 50 E N 1.057 121.262 120.200 0.007 0.000 2.312 50 E HA 0.021 4.384 4.350 0.022 0.000 0.259 50 E C -0.754 175.857 176.600 0.017 0.000 1.122 50 E CA -0.048 56.363 56.400 0.018 0.000 0.922 50 E CB 1.011 30.726 29.700 0.024 0.000 1.109 50 E HN 0.219 8.582 8.360 0.005 0.000 0.442 51 K N 1.583 122.010 120.400 0.045 0.000 2.842 51 K HA 0.208 4.522 4.320 -0.009 0.000 0.176 51 K C -0.952 175.751 176.600 0.172 0.000 1.080 51 K CA -0.043 56.277 56.287 0.054 0.000 0.954 51 K CB -0.063 32.469 32.500 0.054 0.000 1.203 51 K HN 0.193 8.480 8.250 0.061 0.000 0.611 52 T N -1.909 112.728 114.554 0.138 0.000 3.442 52 T HA 0.166 4.729 4.350 0.356 0.000 0.295 52 T C -0.927 173.894 174.700 0.202 0.000 1.007 52 T CA -0.172 62.056 62.100 0.213 0.000 0.962 52 T CB 0.436 69.374 68.868 0.118 0.000 1.187 52 T HN -0.290 7.992 8.240 0.070 0.000 0.490 53 E N 1.036 121.315 120.200 0.131 0.000 2.795 53 E HA 0.206 4.624 4.350 0.115 0.000 0.226 53 E C -1.574 175.003 176.600 -0.038 0.000 1.088 53 E CA -0.945 55.488 56.400 0.055 0.000 0.812 53 E CB 0.403 30.092 29.700 -0.019 0.000 1.328 53 E HN -0.327 8.046 8.360 0.021 0.000 0.410 54 F N 3.175 123.126 119.950 0.000 0.000 2.422 54 F HA 0.136 4.663 4.527 0.000 0.000 0.333 54 F C -1.231 174.569 175.800 0.000 0.000 1.095 54 F CA -0.612 57.389 58.000 0.000 0.000 1.038 54 F CB 2.668 41.668 39.000 0.000 0.000 1.156 54 F HN 0.290 8.859 8.300 0.448 0.000 0.483 55 D N 2.668 123.149 120.400 0.135 0.000 2.278 55 D HA 0.318 5.097 4.640 0.082 -0.089 0.245 55 D C -1.418 174.937 176.300 0.091 0.000 1.052 55 D CA -0.711 53.339 54.000 0.083 0.000 0.834 55 D CB 2.251 43.070 40.800 0.032 0.000 1.194 55 D HN 0.841 9.266 8.370 0.092 0.000 0.481 56 V N 4.280 124.236 119.914 0.070 0.000 2.328 56 V HA 0.373 4.690 4.120 0.064 -0.159 0.278 56 V C -0.936 175.179 176.094 0.035 0.000 1.021 56 V CA -0.553 61.780 62.300 0.055 0.000 0.838 56 V CB 0.744 32.594 31.823 0.045 0.000 0.999 56 V HN 0.152 8.276 8.190 0.061 0.102 0.447 57 I N 6.887 127.475 120.570 0.031 0.000 2.525 57 I HA 0.201 4.383 4.170 0.019 0.000 0.301 57 I C -2.010 174.118 176.117 0.018 0.000 0.992 57 I CA -1.277 60.036 61.300 0.022 0.000 1.162 57 I CB 3.438 41.449 38.000 0.018 0.000 1.332 57 I HN 0.933 9.165 8.210 0.036 0.000 0.458 58 L N 4.497 125.728 121.223 0.014 0.000 2.287 58 L HA 0.480 4.827 4.340 0.012 0.000 0.287 58 L C -1.356 175.520 176.870 0.009 0.000 1.022 58 L CA -0.981 53.865 54.840 0.011 0.000 0.814 58 L CB 1.752 43.817 42.059 0.009 0.000 1.217 58 L HN 0.806 8.930 8.230 0.012 0.113 0.420 59 K N 6.848 127.254 120.400 0.009 0.000 2.102 59 K HA 0.038 4.362 4.320 0.007 0.000 0.206 59 K C -0.169 176.434 176.600 0.006 0.000 1.031 59 K CA 1.958 58.249 56.287 0.007 0.000 0.962 59 K CB 1.085 33.590 32.500 0.008 0.000 0.811 59 K HN 0.015 8.271 8.250 0.010 0.000 0.453 60 A N -2.659 120.164 122.820 0.006 0.000 2.381 60 A HA 0.419 4.741 4.320 0.004 0.000 0.299 60 A C -1.314 176.272 177.584 0.004 0.000 1.049 60 A CA -1.548 50.492 52.037 0.005 0.000 0.715 60 A CB 2.018 21.021 19.000 0.004 0.000 1.222 60 A HN -0.529 7.625 8.150 0.006 0.000 0.428 61 A N 4.541 127.363 122.820 0.004 0.000 2.067 61 A HA -0.220 4.102 4.320 0.004 0.000 0.219 61 A C 0.869 178.455 177.584 0.003 0.000 1.158 61 A CA 1.557 53.596 52.037 0.003 0.000 0.661 61 A CB -0.537 18.465 19.000 0.003 0.000 0.801 61 A HN 0.669 8.821 8.150 0.004 0.000 0.452 62 G N -2.284 106.518 108.800 0.003 0.000 2.593 62 G HA2 -0.275 3.686 3.960 0.002 0.000 0.237 62 G HA3 -0.275 3.869 3.960 0.002 -0.183 0.237 62 G C -0.731 174.170 174.900 0.002 0.000 1.312 62 G CA -0.123 44.978 45.100 0.002 0.000 0.896 62 G HN -0.442 7.824 8.290 0.003 0.025 0.574 63 A N 0.241 123.061 122.820 0.002 0.000 2.734 63 A HA 0.155 4.475 4.320 0.001 0.000 0.279 63 A C -0.807 176.778 177.584 0.001 0.000 1.386 63 A CA -0.029 52.009 52.037 0.001 0.000 0.987 63 A CB -0.301 18.699 19.000 0.001 0.000 1.041 63 A HN 0.411 8.562 8.150 0.002 0.000 0.569 64 N N -0.957 117.744 118.700 0.001 0.000 2.639 64 N HA 0.062 4.803 4.740 0.001 0.000 0.265 64 N C -0.120 175.391 175.510 0.001 0.000 1.689 64 N CA 0.295 53.345 53.050 0.001 0.000 0.813 64 N CB 0.506 38.993 38.487 0.001 0.000 1.353 64 N HN -0.814 7.468 8.380 0.001 0.099 0.510 65 K N 1.764 122.165 120.400 0.001 0.000 2.209 65 K HA -0.274 4.047 4.320 0.002 0.000 0.204 65 K C 1.121 177.722 176.600 0.001 0.000 1.048 65 K CA 2.936 59.223 56.287 0.002 0.000 0.940 65 K CB -0.083 32.418 32.500 0.002 0.000 0.729 65 K HN 0.376 8.627 8.250 0.001 0.000 0.451 66 V N -0.118 119.796 119.914 0.001 0.000 2.223 66 V HA -0.401 3.719 4.120 0.001 0.000 0.244 66 V C 1.808 177.902 176.094 0.001 0.000 1.045 66 V CA 4.088 66.388 62.300 0.001 0.000 1.000 66 V CB -0.550 31.273 31.823 0.000 0.000 0.635 66 V HN -0.324 7.840 8.190 0.001 0.026 0.445 67 A N -0.744 122.076 122.820 0.000 0.000 1.908 67 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 67 A C 2.401 179.986 177.584 0.001 0.000 1.181 67 A CA 3.336 55.373 52.037 0.000 0.000 0.627 67 A CB -0.829 18.171 19.000 -0.000 0.000 0.818 67 A HN -0.231 8.223 8.150 0.000 -0.303 0.445 68 V N -0.823 119.092 119.914 0.001 0.000 2.233 68 V HA -0.541 3.580 4.120 0.002 0.000 0.247 68 V C 2.076 178.171 176.094 0.002 0.000 1.050 68 V CA 4.728 67.029 62.300 0.002 0.000 1.010 68 V CB -0.519 31.305 31.823 0.002 0.000 0.637 68 V HN -0.217 7.972 8.190 0.001 0.002 0.444 69 I N -0.900 119.671 120.570 0.002 0.000 2.236 69 I HA -0.663 3.508 4.170 0.002 0.000 0.249 69 I C 1.791 177.908 176.117 0.002 0.000 1.102 69 I CA 4.560 65.861 61.300 0.002 0.000 1.365 69 I CB -0.632 37.369 38.000 0.002 0.000 1.051 69 I HN 0.281 8.381 8.210 0.002 0.111 0.420 70 K N -1.168 119.232 120.400 0.001 0.000 2.002 70 K HA -0.380 3.941 4.320 0.001 0.000 0.209 70 K C 2.391 178.991 176.600 0.001 0.000 1.048 70 K CA 3.563 59.850 56.287 0.001 0.000 0.930 70 K CB -0.286 32.214 32.500 0.000 0.000 0.714 70 K HN -0.446 7.703 8.250 0.001 0.101 0.438 71 A N -0.459 122.361 122.820 0.001 0.000 1.908 71 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 71 A C 2.215 179.800 177.584 0.002 0.000 1.181 71 A CA 3.001 55.038 52.037 0.001 0.000 0.627 71 A CB -0.894 18.106 19.000 0.001 0.000 0.818 71 A HN -0.028 8.056 8.150 0.001 0.066 0.445 72 V N -0.876 119.040 119.914 0.003 0.000 2.220 72 V HA -0.602 3.520 4.120 0.004 0.000 0.242 72 V C 2.603 178.699 176.094 0.003 0.000 1.041 72 V CA 4.110 66.413 62.300 0.004 0.000 0.990 72 V CB -0.176 31.649 31.823 0.004 0.000 0.634 72 V HN 0.408 8.415 8.190 0.002 0.185 0.452 73 R N -0.788 119.714 120.500 0.003 0.000 2.185 73 R HA -0.272 4.070 4.340 0.003 0.000 0.247 73 R C 2.497 178.798 176.300 0.002 0.000 1.159 73 R CA 2.587 58.688 56.100 0.002 0.000 0.988 73 R CB -1.311 28.990 30.300 0.002 0.000 0.871 73 R HN -0.102 8.169 8.270 0.002 0.000 0.458 74 G N -2.301 106.500 108.800 0.001 0.000 2.403 74 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 74 G HA3 -0.109 3.910 3.960 0.000 -0.058 0.216 74 G C -0.041 174.859 174.900 0.001 0.000 1.154 74 G CA 0.754 45.855 45.100 0.001 0.000 0.784 74 G HN 0.148 8.224 8.290 0.001 0.215 0.538 75 A N -0.102 122.719 122.820 0.002 0.000 2.081 75 A HA 0.162 4.483 4.320 0.002 0.000 0.214 75 A C 0.451 178.037 177.584 0.004 0.000 1.158 75 A CA 1.794 53.833 52.037 0.003 0.000 0.724 75 A CB 0.626 19.628 19.000 0.004 0.000 0.826 75 A HN 0.021 8.050 8.150 0.002 0.123 0.463 76 T N -4.847 109.709 114.554 0.004 0.000 3.397 76 T HA -0.026 4.327 4.350 0.005 0.000 0.233 76 T C 0.999 175.701 174.700 0.004 0.000 0.969 76 T CA 0.696 62.798 62.100 0.005 0.000 1.316 76 T CB 1.912 70.783 68.868 0.005 0.000 1.175 76 T HN -0.160 7.945 8.240 0.004 0.137 0.381 77 G N 1.318 110.120 108.800 0.003 0.000 2.155 77 G HA2 -0.191 3.873 3.960 0.002 0.000 0.130 77 G HA3 -0.191 3.770 3.960 0.002 0.000 0.130 77 G C -0.672 174.229 174.900 0.002 0.000 1.027 77 G CA -0.487 44.614 45.100 0.002 0.000 0.705 77 G HN 0.023 8.273 8.290 0.003 0.042 0.496 78 L N 0.484 121.708 121.223 0.003 0.000 2.452 78 L HA -0.036 4.305 4.340 0.003 0.000 0.267 78 L C 0.091 176.962 176.870 0.002 0.000 1.188 78 L CA -0.154 54.687 54.840 0.003 0.000 0.821 78 L CB 0.853 42.913 42.059 0.003 0.000 1.102 78 L HN -0.787 7.445 8.230 0.003 0.000 0.470 79 G N -0.857 107.944 108.800 0.002 0.000 2.474 79 G HA2 -0.138 3.822 3.960 0.001 0.000 0.233 79 G HA3 -0.138 3.822 3.960 0.002 0.000 0.233 79 G C 0.699 175.600 174.900 0.002 0.000 1.278 79 G CA -0.412 44.689 45.100 0.002 0.000 0.861 79 G HN -0.061 8.230 8.290 0.002 0.000 0.567 80 L N 3.710 124.934 121.223 0.001 0.000 2.034 80 L HA -0.425 3.915 4.340 0.001 0.000 0.217 80 L C 1.701 178.572 176.870 0.001 0.000 1.077 80 L CA 3.220 58.060 54.840 0.001 0.000 0.769 80 L CB 0.033 42.093 42.059 0.001 0.000 0.890 80 L HN 0.336 8.566 8.230 0.001 0.000 0.435 81 K N -1.429 118.972 120.400 0.001 0.000 1.978 81 K HA -0.341 3.980 4.320 0.001 0.000 0.214 81 K C 1.668 178.269 176.600 0.002 0.000 1.049 81 K CA 3.742 60.030 56.287 0.001 0.000 0.939 81 K CB -0.841 31.660 32.500 0.001 0.000 0.721 81 K HN 0.102 8.359 8.250 0.001 -0.006 0.441 82 E N -1.885 118.316 120.200 0.002 0.000 2.108 82 E HA -0.380 4.090 4.350 0.002 -0.119 0.203 82 E C 2.459 179.061 176.600 0.002 0.000 1.022 82 E CA 3.579 59.980 56.400 0.002 0.000 0.823 82 E CB -0.487 29.214 29.700 0.002 0.000 0.744 82 E HN 0.201 8.562 8.360 0.002 0.000 0.456 83 A N -1.165 121.657 122.820 0.002 0.000 1.877 83 A HA -0.293 4.029 4.320 0.003 0.000 0.216 83 A C 1.811 179.396 177.584 0.003 0.000 1.186 83 A CA 3.239 55.278 52.037 0.003 0.000 0.620 83 A CB -0.780 18.221 19.000 0.002 0.000 0.822 83 A HN 0.466 8.621 8.150 0.002 -0.004 0.443 84 K N -0.989 119.413 120.400 0.002 0.000 1.991 84 K HA -0.454 3.868 4.320 0.002 0.000 0.212 84 K C 1.933 178.534 176.600 0.002 0.000 1.049 84 K CA 3.753 60.041 56.287 0.002 0.000 0.932 84 K CB -0.195 32.306 32.500 0.002 0.000 0.717 84 K HN -0.017 8.151 8.250 0.002 0.083 0.441 85 D N 0.135 120.536 120.400 0.002 0.000 2.104 85 D HA -0.331 4.310 4.640 0.002 0.000 0.194 85 D C 2.557 178.858 176.300 0.003 0.000 0.994 85 D CA 3.321 57.322 54.000 0.002 0.000 0.830 85 D CB -0.267 40.534 40.800 0.002 0.000 0.959 85 D HN 0.018 8.389 8.370 0.002 0.000 0.452 86 L N 0.354 121.579 121.223 0.003 0.000 1.978 86 L HA -0.390 3.952 4.340 0.003 0.000 0.218 86 L C 2.915 179.787 176.870 0.004 0.000 1.075 86 L CA 3.106 57.948 54.840 0.003 0.000 0.767 86 L CB 0.026 42.087 42.059 0.004 0.000 0.890 86 L HN 0.128 8.251 8.230 0.003 0.109 0.434 87 V N -0.760 119.156 119.914 0.003 0.000 2.392 87 V HA -0.534 3.588 4.120 0.004 0.000 0.249 87 V C 2.317 178.413 176.094 0.003 0.000 1.059 87 V CA 4.318 66.621 62.300 0.003 0.000 1.051 87 V CB -0.381 31.444 31.823 0.003 0.000 0.658 87 V HN -0.047 8.145 8.190 0.003 0.000 0.455 88 E N -0.712 119.490 120.200 0.003 0.000 2.338 88 E HA -0.206 4.146 4.350 0.002 0.000 0.197 88 E C 0.598 177.200 176.600 0.002 0.000 1.007 88 E CA 2.233 58.634 56.400 0.002 0.000 0.849 88 E CB -0.201 29.501 29.700 0.002 0.000 0.774 88 E HN 0.185 8.350 8.360 0.003 0.196 0.506 89 S N -2.529 113.173 115.700 0.003 0.000 2.583 89 S HA 0.036 4.507 4.470 0.002 0.000 0.239 89 S C -0.160 174.442 174.600 0.003 0.000 0.966 89 S CA -0.921 57.281 58.200 0.003 0.000 0.973 89 S CB 0.172 63.373 63.200 0.003 0.000 0.794 89 S HN -0.469 7.642 8.310 0.003 0.201 0.463 90 A N 2.572 125.394 122.820 0.003 0.000 2.555 90 A HA -0.033 4.385 4.320 0.004 -0.095 0.233 90 A C -0.987 176.599 177.584 0.004 0.000 1.060 90 A CA -0.791 51.248 52.037 0.004 0.000 0.759 90 A CB -0.510 18.492 19.000 0.004 0.000 0.995 90 A HN -0.689 7.302 8.150 0.003 0.161 0.506 91 P HA 0.228 4.762 4.420 0.005 -0.111 0.274 91 P C -1.983 175.320 177.300 0.005 0.000 1.237 91 P CA -0.462 62.641 63.100 0.005 0.000 0.793 91 P CB 1.214 32.917 31.700 0.005 0.000 0.977 92 A N 0.345 123.169 122.820 0.006 0.000 2.427 92 A HA 0.366 4.689 4.320 0.006 0.000 0.298 92 A C -2.037 175.552 177.584 0.009 0.000 1.036 92 A CA -0.454 51.587 52.037 0.007 0.000 0.701 92 A CB 2.818 21.822 19.000 0.006 0.000 1.250 92 A HN 0.471 8.625 8.150 0.007 0.000 0.412 93 A N 2.997 125.823 122.820 0.009 0.000 2.454 93 A HA -0.105 4.223 4.320 0.014 0.000 0.260 93 A C -1.013 176.579 177.584 0.012 0.000 1.106 93 A CA 0.412 52.456 52.037 0.012 0.000 0.780 93 A CB -0.558 18.449 19.000 0.011 0.000 1.044 93 A HN 0.398 8.552 8.150 0.008 0.000 0.498 94 L N 3.762 124.995 121.223 0.015 0.000 2.084 94 L HA -0.075 4.272 4.340 0.012 0.000 0.202 94 L C 0.389 177.269 176.870 0.017 0.000 1.074 94 L CA 2.076 56.925 54.840 0.015 0.000 0.757 94 L CB 0.862 42.930 42.059 0.015 0.000 0.918 94 L HN 0.826 8.962 8.230 0.018 0.105 0.444 95 K N -3.892 116.522 120.400 0.023 0.000 2.512 95 K HA 0.296 4.628 4.320 0.021 0.000 0.263 95 K C -2.100 174.520 176.600 0.032 0.000 0.966 95 K CA -1.303 54.999 56.287 0.026 0.000 0.851 95 K CB 3.914 36.431 32.500 0.028 0.000 1.395 95 K HN -0.398 7.868 8.250 0.027 0.000 0.440 96 E N 0.302 120.520 120.200 0.031 0.000 2.260 96 E HA 0.042 4.519 4.350 0.036 -0.105 0.266 96 E C -0.077 176.544 176.600 0.035 0.000 0.887 96 E CA -0.465 55.953 56.400 0.030 0.000 0.777 96 E CB 2.247 31.958 29.700 0.017 0.000 1.205 96 E HN 0.313 8.689 8.360 0.027 0.000 0.414 97 G N 4.957 113.785 108.800 0.046 0.000 2.324 97 G HA2 -0.397 3.595 3.960 0.054 0.000 0.292 97 G HA3 -0.397 3.582 3.960 0.032 0.000 0.292 97 G C -0.832 174.110 174.900 0.070 0.000 1.079 97 G CA 0.896 46.027 45.100 0.051 0.000 1.026 97 G HN 0.256 8.880 8.290 0.049 -0.304 0.506 98 V N -6.036 113.937 119.914 0.100 0.000 2.994 98 V HA 0.530 4.687 4.120 0.061 0.000 0.318 98 V C -0.314 175.847 176.094 0.111 0.000 1.085 98 V CA -3.196 59.154 62.300 0.082 0.000 0.998 98 V CB 2.658 34.515 31.823 0.056 0.000 1.063 98 V HN -0.050 8.114 8.190 0.127 0.102 0.447 99 S N 0.795 116.528 115.700 0.056 0.000 2.558 99 S HA -0.123 4.390 4.470 0.072 0.000 0.288 99 S C 1.041 175.598 174.600 -0.071 0.000 1.318 99 S CA 0.651 58.865 58.200 0.023 0.000 1.056 99 S CB 1.022 64.220 63.200 -0.004 0.000 0.853 99 S HN 0.548 8.880 8.310 0.037 0.000 0.505 100 K N 5.227 125.492 120.400 -0.225 0.000 2.032 100 K HA -0.394 3.445 4.320 -0.802 0.000 0.209 100 K C 1.462 177.876 176.600 -0.310 0.000 1.048 100 K CA 3.949 59.882 56.287 -0.590 0.000 0.927 100 K CB -0.452 31.495 32.500 -0.921 0.000 0.712 100 K HN 0.685 8.846 8.250 -0.149 0.000 0.441 101 D N -2.861 117.425 120.400 -0.189 0.000 2.116 101 D HA -0.295 4.267 4.640 -0.130 0.000 0.193 101 D C 2.444 178.690 176.300 -0.091 0.000 0.998 101 D CA 3.914 57.842 54.000 -0.120 0.000 0.836 101 D CB -0.554 40.201 40.800 -0.076 0.000 0.951 101 D HN 0.344 8.618 8.370 -0.160 0.000 0.449 102 D N -0.058 120.299 120.400 -0.073 0.000 2.117 102 D HA -0.173 4.445 4.640 -0.036 0.000 0.198 102 D C 1.932 178.205 176.300 -0.045 0.000 0.982 102 D CA 2.791 56.765 54.000 -0.043 0.000 0.828 102 D CB -0.412 40.375 40.800 -0.021 0.000 0.967 102 D HN -0.745 7.499 8.370 -0.072 0.083 0.464 103 A N -0.120 122.662 122.820 -0.063 0.000 1.883 103 A HA -0.289 4.026 4.320 -0.008 0.000 0.217 103 A C 2.064 179.616 177.584 -0.054 0.000 1.186 103 A CA 3.352 55.362 52.037 -0.044 0.000 0.624 103 A CB -0.719 18.252 19.000 -0.049 0.000 0.822 103 A HN 0.238 8.259 8.150 -0.090 0.076 0.444 104 E N -1.793 118.349 120.200 -0.095 0.000 2.208 104 E HA -0.286 4.029 4.350 -0.059 0.000 0.193 104 E C 2.042 178.612 176.600 -0.049 0.000 0.988 104 E CA 2.418 58.773 56.400 -0.076 0.000 0.828 104 E CB -0.034 29.604 29.700 -0.103 0.000 0.763 104 E HN 0.401 8.571 8.360 -0.141 0.105 0.478 105 A N 0.454 123.246 122.820 -0.047 0.000 1.855 105 A HA -0.201 4.100 4.320 -0.031 0.000 0.215 105 A C 2.284 179.855 177.584 -0.021 0.000 1.191 105 A CA 3.069 55.087 52.037 -0.032 0.000 0.613 105 A CB -0.710 18.271 19.000 -0.030 0.000 0.829 105 A HN -0.201 7.770 8.150 -0.057 0.145 0.442 106 L N -1.616 119.596 121.223 -0.018 0.000 2.056 106 L HA -0.285 4.050 4.340 -0.008 0.000 0.207 106 L C 1.539 178.405 176.870 -0.007 0.000 1.078 106 L CA 2.660 57.495 54.840 -0.009 0.000 0.749 106 L CB -0.294 41.763 42.059 -0.004 0.000 0.901 106 L HN -0.240 7.978 8.230 -0.021 0.000 0.433 107 K N -0.557 119.837 120.400 -0.010 0.000 2.020 107 K HA -0.569 3.751 4.320 0.000 0.000 0.212 107 K C 2.062 178.657 176.600 -0.007 0.000 1.050 107 K CA 4.042 60.326 56.287 -0.006 0.000 0.929 107 K CB -0.073 32.422 32.500 -0.008 0.000 0.714 107 K HN 0.141 8.382 8.250 -0.015 0.000 0.443 108 K N -2.953 117.439 120.400 -0.013 0.000 2.152 108 K HA -0.212 4.256 4.320 -0.009 -0.154 0.206 108 K C 2.260 178.855 176.600 -0.008 0.000 1.048 108 K CA 2.895 59.175 56.287 -0.011 0.000 0.933 108 K CB -0.575 31.915 32.500 -0.016 0.000 0.721 108 K HN 0.015 8.147 8.250 -0.018 0.107 0.447 109 A N 0.305 123.120 122.820 -0.008 0.000 1.902 109 A HA -0.201 4.116 4.320 -0.006 0.000 0.217 109 A C 2.349 179.931 177.584 -0.003 0.000 1.181 109 A CA 2.815 54.849 52.037 -0.006 0.000 0.623 109 A CB -0.813 18.183 19.000 -0.006 0.000 0.818 109 A HN -0.506 7.515 8.150 -0.010 0.124 0.443 110 L N -2.512 118.710 121.223 -0.002 0.000 2.046 110 L HA -0.436 3.904 4.340 0.000 0.000 0.208 110 L C 2.534 179.404 176.870 -0.000 0.000 1.077 110 L CA 3.586 58.426 54.840 0.000 0.000 0.747 110 L CB -0.982 41.078 42.059 0.002 0.000 0.896 110 L HN 0.284 8.425 8.230 -0.003 0.087 0.432 111 E N -0.542 119.657 120.200 -0.001 0.000 2.077 111 E HA -0.369 3.982 4.350 0.000 0.000 0.193 111 E C 2.898 179.497 176.600 -0.001 0.000 0.989 111 E CA 2.862 59.262 56.400 -0.001 0.000 0.800 111 E CB -0.224 29.475 29.700 -0.002 0.000 0.746 111 E HN -0.080 8.206 8.360 -0.002 0.073 0.452 112 E N -1.814 118.384 120.200 -0.003 0.000 2.118 112 E HA -0.279 4.069 4.350 -0.003 0.000 0.195 112 E C 1.735 178.334 176.600 -0.002 0.000 0.992 112 E CA 2.542 58.941 56.400 -0.003 0.000 0.804 112 E CB -0.404 29.294 29.700 -0.004 0.000 0.741 112 E HN -0.069 8.114 8.360 -0.003 0.175 0.458 113 A N -3.292 119.528 122.820 -0.001 0.000 1.975 113 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 113 A C 0.173 177.757 177.584 0.000 0.000 1.170 113 A CA 0.407 52.443 52.037 -0.001 0.000 0.656 113 A CB 1.009 20.009 19.000 -0.000 0.000 0.821 113 A HN -0.537 7.493 8.150 -0.001 0.119 0.449 114 G N -2.571 106.230 108.800 0.000 0.000 2.683 114 G HA2 -0.309 3.711 3.960 0.001 0.000 0.234 114 G HA3 -0.309 3.652 3.960 0.001 0.000 0.234 114 G C -2.171 172.730 174.900 0.002 0.000 1.135 114 G CA -0.323 44.778 45.100 0.001 0.000 0.975 114 G HN -0.051 8.026 8.290 0.000 0.213 0.511 115 A N -0.602 122.219 122.820 0.002 0.000 2.430 115 A HA 0.756 5.077 4.320 0.003 0.000 0.300 115 A C -2.073 175.514 177.584 0.004 0.000 1.124 115 A CA -1.733 50.305 52.037 0.003 0.000 0.766 115 A CB 3.097 22.099 19.000 0.003 0.000 1.328 115 A HN -0.458 7.602 8.150 0.002 0.091 0.424 116 E N 0.284 120.487 120.200 0.005 0.000 2.115 116 E HA 0.286 4.640 4.350 0.006 0.000 0.282 116 E C -1.319 175.286 176.600 0.008 0.000 0.987 116 E CA -1.413 54.991 56.400 0.006 0.000 0.797 116 E CB 1.100 30.804 29.700 0.006 0.000 1.086 116 E HN 0.306 8.567 8.360 0.005 0.101 0.397 117 V N 4.782 124.702 119.914 0.010 0.000 2.994 117 V HA 0.397 4.525 4.120 0.013 0.000 0.318 117 V C -0.821 175.284 176.094 0.018 0.000 1.085 117 V CA -2.171 60.137 62.300 0.013 0.000 0.998 117 V CB 2.853 34.684 31.823 0.013 0.000 1.063 117 V HN 0.307 8.503 8.190 0.010 0.000 0.447 118 E N 2.178 122.392 120.200 0.023 0.000 2.246 118 E HA 0.295 4.661 4.350 0.026 0.000 0.266 118 E C -2.039 174.586 176.600 0.042 0.000 0.880 118 E CA -1.604 54.812 56.400 0.028 0.000 0.762 118 E CB 3.407 33.120 29.700 0.021 0.000 1.180 118 E HN 0.599 8.973 8.360 0.023 0.000 0.416 119 V N 5.162 125.109 119.914 0.054 0.000 2.409 119 V HA 0.600 4.938 4.120 0.101 -0.158 0.291 119 V C -0.377 175.766 176.094 0.083 0.000 1.020 119 V CA -1.375 60.980 62.300 0.092 0.000 0.848 119 V CB 0.740 32.631 31.823 0.113 0.000 0.990 119 V HN 0.429 8.648 8.190 0.047 0.000 0.430 120 K N 0.000 120.443 120.400 0.072 0.000 2.780 120 K HA 0.000 4.324 4.320 0.006 0.000 0.191 120 K CA 0.000 56.293 56.287 0.010 0.000 0.838 120 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 120 K HN 0.000 8.304 8.250 0.089 0.000 0.543