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 1rqu_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 0.004 0.000 0.327 1 S C 0.000 174.603 174.600 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 63.202 63.200 0.004 0.000 0.593 2 I N 2.864 123.438 120.570 0.006 0.000 2.779 2 I HA 0.173 4.348 4.170 0.008 0.000 0.294 2 I C -0.388 175.733 176.117 0.006 0.000 1.241 2 I CA -0.931 60.374 61.300 0.008 0.000 1.069 2 I CB -0.642 37.364 38.000 0.011 0.000 1.772 2 I HN -0.094 8.120 8.210 0.006 0.000 0.582 3 T N 2.097 116.654 114.554 0.005 0.000 2.882 3 T HA 0.205 4.556 4.350 0.003 0.000 0.287 3 T C 0.219 174.921 174.700 0.002 0.000 1.014 3 T CA -1.740 60.362 62.100 0.003 0.000 1.049 3 T CB 1.810 70.679 68.868 0.002 0.000 1.001 3 T HN 0.091 8.690 8.240 0.004 -0.356 0.525 4 K N 1.375 121.775 120.400 -0.000 0.000 2.032 4 K HA -0.409 3.910 4.320 -0.002 0.000 0.209 4 K C 2.061 178.660 176.600 -0.001 0.000 1.048 4 K CA 4.412 60.698 56.287 -0.002 0.000 0.927 4 K CB -0.354 32.143 32.500 -0.005 0.000 0.712 4 K HN 0.484 8.734 8.250 -0.001 0.000 0.441 5 D N -1.793 118.606 120.400 -0.001 0.000 2.097 5 D HA -0.228 4.411 4.640 -0.002 0.000 0.195 5 D C 2.230 178.531 176.300 0.001 0.000 0.989 5 D CA 3.484 57.483 54.000 -0.001 0.000 0.827 5 D CB -0.478 40.322 40.800 -0.001 0.000 0.966 5 D HN 0.018 8.388 8.370 -0.001 0.000 0.456 6 Q N -1.942 117.859 119.800 0.002 0.000 2.248 6 Q HA -0.310 4.031 4.340 0.003 0.000 0.208 6 Q C 2.186 178.188 176.000 0.004 0.000 0.984 6 Q CA 2.797 58.602 55.803 0.003 0.000 0.875 6 Q CB 0.063 28.804 28.738 0.004 0.000 0.910 6 Q HN -0.637 7.634 8.270 0.002 0.000 0.433 7 I N -1.877 118.695 120.570 0.004 0.000 2.406 7 I HA -0.375 3.800 4.170 0.007 0.000 0.249 7 I C 1.168 177.288 176.117 0.004 0.000 1.122 7 I CA 2.718 64.021 61.300 0.006 0.000 1.431 7 I CB 0.137 38.141 38.000 0.006 0.000 1.087 7 I HN -0.603 7.463 8.210 0.003 0.146 0.424 8 I N 0.320 120.891 120.570 0.002 0.000 2.127 8 I HA -0.631 3.539 4.170 0.001 0.000 0.241 8 I C 1.937 178.055 176.117 0.002 0.000 1.075 8 I CA 4.070 65.371 61.300 0.001 0.000 1.334 8 I CB -0.448 37.552 38.000 -0.001 0.000 1.040 8 I HN -0.356 7.742 8.210 0.001 0.113 0.405 9 E N -1.579 118.622 120.200 0.002 0.000 2.338 9 E HA -0.267 4.084 4.350 0.002 0.000 0.197 9 E C 1.104 177.706 176.600 0.004 0.000 1.007 9 E CA 2.373 58.775 56.400 0.003 0.000 0.849 9 E CB -0.369 29.333 29.700 0.002 0.000 0.774 9 E HN -0.408 7.954 8.360 0.002 0.000 0.506 10 A N -0.975 121.847 122.820 0.005 0.000 1.930 10 A HA -0.079 4.244 4.320 0.006 0.000 0.215 10 A C 2.147 179.735 177.584 0.006 0.000 1.176 10 A CA 2.618 54.658 52.037 0.006 0.000 0.632 10 A CB 0.084 19.088 19.000 0.008 0.000 0.819 10 A HN -0.706 7.246 8.150 0.005 0.200 0.445 11 V N -0.619 119.299 119.914 0.006 0.000 2.667 11 V HA -0.289 3.835 4.120 0.008 0.000 0.252 11 V C 1.284 177.381 176.094 0.005 0.000 1.065 11 V CA 2.856 65.159 62.300 0.006 0.000 1.083 11 V CB -0.141 31.686 31.823 0.006 0.000 0.692 11 V HN -0.410 7.688 8.190 0.005 0.095 0.468 12 A N -3.170 119.652 122.820 0.004 0.000 2.278 12 A HA 0.027 4.349 4.320 0.003 0.000 0.212 12 A C -0.650 176.936 177.584 0.003 0.000 1.213 12 A CA 0.540 52.579 52.037 0.003 0.000 0.840 12 A CB -0.832 18.169 19.000 0.002 0.000 0.866 12 A HN -0.565 7.474 8.150 0.004 0.113 0.489 13 A N -1.571 121.252 122.820 0.004 0.000 2.085 13 A HA 0.040 4.362 4.320 0.003 0.000 0.208 13 A C -0.194 177.392 177.584 0.004 0.000 1.191 13 A CA 1.189 53.228 52.037 0.004 0.000 0.799 13 A CB 0.636 19.638 19.000 0.004 0.000 0.877 13 A HN -0.125 7.813 8.150 0.005 0.215 0.473 14 M N -2.211 117.392 119.600 0.005 0.000 2.649 14 M HA 0.140 4.623 4.480 0.004 0.000 0.294 14 M C -0.575 175.728 176.300 0.005 0.000 1.206 14 M CA -1.340 53.963 55.300 0.005 0.000 0.928 14 M CB 2.648 35.251 32.600 0.006 0.000 1.571 14 M HN -0.797 7.496 8.290 0.005 0.000 0.501 15 S N -0.133 115.570 115.700 0.004 0.000 2.624 15 S HA -0.029 4.443 4.470 0.004 0.000 0.263 15 S C 1.271 175.874 174.600 0.005 0.000 1.287 15 S CA -0.706 57.496 58.200 0.004 0.000 0.990 15 S CB 1.018 64.220 63.200 0.004 0.000 0.950 15 S HN 0.112 8.425 8.310 0.005 0.000 0.561 16 V N 1.742 121.659 119.914 0.004 0.000 2.295 16 V HA -0.477 3.646 4.120 0.005 0.000 0.246 16 V C 1.773 177.870 176.094 0.006 0.000 1.049 16 V CA 4.102 66.404 62.300 0.005 0.000 1.024 16 V CB -0.181 31.644 31.823 0.004 0.000 0.648 16 V HN 0.551 8.743 8.190 0.004 0.000 0.447 17 M N -2.043 117.561 119.600 0.005 0.000 2.080 17 M HA -0.329 4.154 4.480 0.006 0.000 0.260 17 M C 1.937 178.241 176.300 0.006 0.000 1.068 17 M CA 3.343 58.646 55.300 0.005 0.000 1.109 17 M CB -1.455 31.148 32.600 0.004 0.000 1.342 17 M HN -0.138 8.155 8.290 0.004 0.000 0.405 18 D N -1.200 119.204 120.400 0.006 0.000 2.218 18 D HA -0.183 4.642 4.640 0.007 -0.181 0.204 18 D C 2.863 179.169 176.300 0.009 0.000 0.976 18 D CA 2.973 56.978 54.000 0.007 0.000 0.853 18 D CB -0.225 40.579 40.800 0.006 0.000 0.939 18 D HN -0.161 8.212 8.370 0.006 0.000 0.481 19 V N 0.480 120.400 119.914 0.009 0.000 2.407 19 V HA -0.463 3.665 4.120 0.012 0.000 0.245 19 V C 1.407 177.509 176.094 0.013 0.000 1.041 19 V CA 3.755 66.061 62.300 0.011 0.000 1.040 19 V CB 0.198 32.026 31.823 0.009 0.000 0.671 19 V HN -0.310 7.743 8.190 0.008 0.141 0.455 20 V N 0.558 120.478 119.914 0.011 0.000 2.324 20 V HA -0.580 3.547 4.120 0.012 0.000 0.250 20 V C 2.263 178.365 176.094 0.014 0.000 1.060 20 V CA 4.915 67.222 62.300 0.012 0.000 1.042 20 V CB -0.807 31.021 31.823 0.009 0.000 0.650 20 V HN 0.316 8.327 8.190 0.009 0.183 0.450 21 E N -0.982 119.225 120.200 0.013 0.000 2.077 21 E HA -0.360 3.998 4.350 0.013 0.000 0.193 21 E C 2.421 179.032 176.600 0.019 0.000 0.989 21 E CA 3.052 59.460 56.400 0.014 0.000 0.800 21 E CB -0.235 29.471 29.700 0.010 0.000 0.746 21 E HN -0.615 7.753 8.360 0.011 -0.001 0.452 22 L N 0.398 121.633 121.223 0.021 0.000 1.944 22 L HA -0.346 4.011 4.340 0.029 0.000 0.218 22 L C 2.044 178.938 176.870 0.039 0.000 1.075 22 L CA 3.151 58.008 54.840 0.028 0.000 0.767 22 L CB -0.680 41.394 42.059 0.025 0.000 0.890 22 L HN -0.758 7.400 8.230 0.017 0.082 0.434 23 I N -2.200 118.390 120.570 0.034 0.000 2.194 23 I HA -0.599 3.599 4.170 0.046 0.000 0.246 23 I C 2.274 178.420 176.117 0.047 0.000 1.093 23 I CA 3.761 65.084 61.300 0.038 0.000 1.355 23 I CB -0.513 37.502 38.000 0.025 0.000 1.046 23 I HN 0.005 8.230 8.210 0.026 0.000 0.413 24 S N 0.432 116.153 115.700 0.036 0.000 2.368 24 S HA -0.347 4.332 4.470 0.034 -0.189 0.225 24 S C 2.062 176.686 174.600 0.040 0.000 1.030 24 S CA 3.454 61.674 58.200 0.033 0.000 0.999 24 S CB -0.167 63.046 63.200 0.022 0.000 0.844 24 S HN -0.099 8.037 8.310 0.028 0.191 0.459 25 A N 2.288 125.132 122.820 0.039 0.000 1.851 25 A HA -0.427 3.902 4.320 0.015 0.000 0.216 25 A C 1.733 179.352 177.584 0.057 0.000 1.195 25 A CA 3.224 55.280 52.037 0.032 0.000 0.622 25 A CB -0.814 18.201 19.000 0.026 0.000 0.831 25 A HN 0.318 8.291 8.150 0.036 0.198 0.444 26 M N -1.466 118.209 119.600 0.126 0.000 2.082 26 M HA -0.563 4.100 4.480 0.305 0.000 0.258 26 M C 2.452 178.916 176.300 0.273 0.000 1.069 26 M CA 4.266 59.742 55.300 0.294 0.000 1.102 26 M CB -0.277 32.511 32.600 0.313 0.000 1.336 26 M HN -0.513 7.845 8.290 0.114 0.000 0.404 27 E N -1.082 119.209 120.200 0.151 0.000 2.086 27 E HA -0.491 3.933 4.350 0.123 0.000 0.200 27 E C 2.544 179.200 176.600 0.094 0.000 1.012 27 E CA 3.419 59.885 56.400 0.110 0.000 0.812 27 E CB -0.392 29.346 29.700 0.062 0.000 0.743 27 E HN -0.176 8.252 8.360 0.114 0.000 0.453 28 E N -1.893 118.342 120.200 0.058 0.000 2.051 28 E HA -0.256 4.111 4.350 0.028 0.000 0.189 28 E C 1.735 178.332 176.600 -0.005 0.000 0.979 28 E CA 1.959 58.373 56.400 0.023 0.000 0.803 28 E CB 0.251 29.954 29.700 0.005 0.000 0.761 28 E HN -0.547 7.849 8.360 0.053 -0.005 0.451 29 K N -1.338 119.033 120.400 -0.048 0.000 1.977 29 K HA -0.287 3.931 4.320 -0.171 0.000 0.218 29 K C 2.744 179.216 176.600 -0.214 0.000 1.051 29 K CA 2.287 58.451 56.287 -0.204 0.000 0.953 29 K CB -0.147 32.130 32.500 -0.373 0.000 0.727 29 K HN 0.044 8.168 8.250 -0.021 0.114 0.445 30 F N -4.310 115.640 119.950 0.000 0.000 2.771 30 F HA -0.141 4.386 4.527 0.000 0.000 0.299 30 F C 0.446 176.246 175.800 0.000 0.000 1.177 30 F CA 0.752 58.752 58.000 0.000 0.000 1.450 30 F CB 0.232 39.232 39.000 0.000 0.000 1.114 30 F HN -0.099 8.158 8.300 0.092 0.099 0.587 31 G N -1.036 107.843 108.800 0.132 0.000 2.412 31 G HA2 -0.379 3.720 3.960 0.062 0.000 0.297 31 G HA3 -0.379 3.614 3.960 0.056 0.000 0.297 31 G C 0.523 175.476 174.900 0.089 0.000 0.965 31 G CA 0.891 46.040 45.100 0.081 0.000 1.134 31 G HN -0.385 7.825 8.290 0.095 0.137 0.511 32 V N -1.557 118.421 119.914 0.105 0.000 3.164 32 V HA 0.197 4.352 4.120 0.058 0.000 0.388 32 V C -0.945 175.174 176.094 0.042 0.000 1.279 32 V CA 0.212 62.552 62.300 0.067 0.000 1.426 32 V CB -1.071 30.785 31.823 0.055 0.000 1.330 32 V HN -0.431 7.839 8.190 0.134 0.000 0.511 33 S N 1.849 117.572 115.700 0.039 0.000 2.512 33 S HA 0.153 4.636 4.470 0.022 0.000 0.161 33 S C -1.492 173.121 174.600 0.022 0.000 1.383 33 S CA -0.274 57.942 58.200 0.027 0.000 1.248 33 S CB 0.592 63.809 63.200 0.027 0.000 1.488 33 S HN -0.746 7.498 8.310 0.044 0.092 0.382 34 A N 1.600 124.432 122.820 0.020 0.000 1.922 34 A HA 0.150 4.477 4.320 0.013 0.000 0.272 34 A C -1.863 175.730 177.584 0.015 0.000 1.356 34 A CA 0.570 52.617 52.037 0.016 0.000 1.041 34 A CB -0.099 18.911 19.000 0.016 0.000 1.197 34 A HN -0.297 7.866 8.150 0.020 0.000 0.533 35 A N 2.392 125.219 122.820 0.012 0.000 3.317 35 A HA 0.296 4.622 4.320 0.011 0.000 0.307 35 A C -0.584 177.005 177.584 0.007 0.000 1.003 35 A CA -0.122 51.921 52.037 0.010 0.000 0.882 35 A CB -0.060 18.945 19.000 0.010 0.000 1.136 35 A HN 0.164 8.321 8.150 0.010 0.000 0.488 36 A N 0.500 123.324 122.820 0.007 0.000 6.880 36 A HA -0.220 4.104 4.320 0.006 0.000 0.254 36 A C -1.200 176.387 177.584 0.005 0.000 2.140 36 A CA 0.111 52.151 52.037 0.006 0.000 0.766 36 A CB 0.341 19.345 19.000 0.005 0.000 0.986 36 A HN -0.005 8.150 8.150 0.008 0.000 0.395 37 A N -0.078 122.745 122.820 0.004 0.000 2.943 37 A HA 0.318 4.640 4.320 0.004 0.000 0.327 37 A C 0.587 178.173 177.584 0.003 0.000 1.141 37 A CA -0.407 51.633 52.037 0.004 0.000 0.773 37 A CB 0.261 19.264 19.000 0.004 0.000 1.143 37 A HN -0.007 8.145 8.150 0.004 0.000 0.463 38 V N 1.495 121.411 119.914 0.003 0.000 2.222 38 V HA -0.436 3.685 4.120 0.003 0.000 0.252 38 V C -0.210 175.885 176.094 0.002 0.000 1.060 38 V CA 2.433 64.735 62.300 0.003 0.000 1.027 38 V CB 0.217 32.041 31.823 0.002 0.000 0.644 38 V HN 0.414 8.606 8.190 0.003 0.000 0.448 39 A N -5.366 117.455 122.820 0.002 0.000 2.490 39 A HA 0.060 4.382 4.320 0.002 0.000 0.292 39 A C -1.662 175.923 177.584 0.002 0.000 1.047 39 A CA -0.401 51.637 52.037 0.002 0.000 0.632 39 A CB 0.845 19.846 19.000 0.002 0.000 1.323 39 A HN -0.282 7.869 8.150 0.002 0.000 0.448 40 V N -2.126 117.789 119.914 0.002 0.000 4.290 40 V HA 0.088 4.209 4.120 0.002 0.000 0.159 40 V C 0.287 176.383 176.094 0.002 0.000 1.350 40 V CA 0.557 62.858 62.300 0.002 0.000 1.154 40 V CB 0.566 32.390 31.823 0.002 0.000 1.236 40 V HN 0.136 8.328 8.190 0.002 0.000 0.608 41 A N 1.616 124.437 122.820 0.002 0.000 1.963 41 A HA 0.169 4.490 4.320 0.002 0.000 0.211 41 A C -0.015 177.570 177.584 0.002 0.000 1.380 41 A CA 0.389 52.427 52.037 0.002 0.000 0.690 41 A CB 0.164 19.165 19.000 0.002 0.000 1.060 41 A HN -0.041 8.110 8.150 0.002 0.000 0.498 42 A N -1.382 121.440 122.820 0.002 0.000 1.888 42 A HA -0.118 4.204 4.320 0.002 0.000 0.243 42 A C -0.763 176.822 177.584 0.003 0.000 1.351 42 A CA 0.204 52.243 52.037 0.003 0.000 0.702 42 A CB -0.672 18.329 19.000 0.003 0.000 1.185 42 A HN -0.092 8.059 8.150 0.002 0.000 0.265 43 G N 1.889 110.690 108.800 0.002 0.000 4.034 43 G HA2 0.426 4.388 3.960 0.003 0.000 0.243 43 G HA3 0.426 4.388 3.960 0.003 0.000 0.243 43 G C -1.587 173.314 174.900 0.002 0.000 3.856 43 G CA 0.432 45.533 45.100 0.003 0.000 0.558 43 G HN 0.484 8.775 8.290 0.002 0.000 0.231 44 P HA 0.290 4.711 4.420 0.001 0.000 0.274 44 P C -0.873 176.428 177.300 0.001 0.000 1.246 44 P CA -0.844 62.256 63.100 0.001 0.000 0.795 44 P CB 1.414 33.115 31.700 0.001 0.000 1.006 45 V N 1.872 121.787 119.914 0.000 0.000 2.313 45 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 45 V C -0.677 175.417 176.094 -0.001 0.000 1.017 45 V CA 0.126 62.426 62.300 -0.001 0.000 0.823 45 V CB 0.601 32.423 31.823 -0.002 0.000 1.010 45 V HN 0.110 8.300 8.190 -0.000 0.000 0.443 46 E N 5.765 125.965 120.200 -0.001 0.000 2.458 46 E HA 0.258 4.607 4.350 -0.001 0.000 0.278 46 E C -1.081 175.519 176.600 -0.001 0.000 1.004 46 E CA -1.225 55.174 56.400 -0.001 0.000 0.823 46 E CB 3.789 33.489 29.700 0.000 0.000 1.396 46 E HN 0.033 8.393 8.360 -0.000 0.000 0.463 47 A N -0.380 122.439 122.820 -0.001 0.000 2.552 47 A HA -0.132 4.187 4.320 -0.002 0.000 0.241 47 A C -0.407 177.177 177.584 0.000 0.000 1.103 47 A CA 0.988 53.024 52.037 -0.001 0.000 0.789 47 A CB 0.162 19.162 19.000 -0.001 0.000 1.050 47 A HN -0.054 8.095 8.150 -0.001 0.000 0.515 48 A N -1.224 121.596 122.820 0.001 0.000 2.971 48 A HA -0.134 4.188 4.320 0.004 0.000 0.283 48 A C -0.604 176.982 177.584 0.003 0.000 1.410 48 A CA 0.464 52.503 52.037 0.003 0.000 0.735 48 A CB -0.823 18.180 19.000 0.004 0.000 1.056 48 A HN 0.010 8.160 8.150 0.000 0.000 0.465 49 E N -0.974 119.227 120.200 0.002 0.000 2.318 49 E HA 0.103 4.455 4.350 0.003 0.000 0.265 49 E C -0.464 176.140 176.600 0.006 0.000 1.069 49 E CA -0.762 55.638 56.400 0.002 0.000 0.893 49 E CB 0.721 30.419 29.700 -0.005 0.000 1.076 49 E HN -0.118 8.242 8.360 -0.000 0.000 0.414 50 E N 1.168 121.374 120.200 0.010 0.000 2.280 50 E HA 0.028 4.392 4.350 0.024 0.000 0.261 50 E C -0.727 175.886 176.600 0.023 0.000 1.088 50 E CA -0.072 56.340 56.400 0.022 0.000 0.915 50 E CB 1.026 30.743 29.700 0.027 0.000 1.141 50 E HN 0.218 8.582 8.360 0.008 0.000 0.433 51 K N 1.496 121.927 120.400 0.051 0.000 2.842 51 K HA 0.211 4.533 4.320 0.002 0.000 0.176 51 K C -0.921 175.791 176.600 0.186 0.000 1.080 51 K CA -0.054 56.272 56.287 0.065 0.000 0.954 51 K CB -0.105 32.433 32.500 0.064 0.000 1.203 51 K HN 0.198 8.488 8.250 0.066 0.000 0.611 52 T N -1.771 112.871 114.554 0.148 0.000 3.415 52 T HA 0.160 4.726 4.350 0.359 0.000 0.282 52 T C -1.076 173.749 174.700 0.208 0.000 1.007 52 T CA -0.130 62.102 62.100 0.219 0.000 0.958 52 T CB 0.507 69.446 68.868 0.118 0.000 1.171 52 T HN -0.242 8.045 8.240 0.078 0.000 0.500 53 E N 1.301 121.587 120.200 0.142 0.000 2.795 53 E HA 0.160 4.579 4.350 0.115 0.000 0.226 53 E C -1.708 174.871 176.600 -0.035 0.000 1.088 53 E CA -0.967 55.468 56.400 0.059 0.000 0.812 53 E CB 0.359 30.047 29.700 -0.019 0.000 1.328 53 E HN -0.290 8.092 8.360 0.038 0.000 0.410 54 F N 3.081 123.031 119.950 0.000 0.000 2.450 54 F HA 0.107 4.634 4.527 0.000 0.000 0.332 54 F C -1.306 174.494 175.800 0.000 0.000 1.093 54 F CA -0.538 57.462 58.000 0.000 0.000 1.003 54 F CB 2.729 41.729 39.000 0.000 0.000 1.151 54 F HN 0.656 9.222 8.300 0.444 0.000 0.474 55 D N 2.498 122.981 120.400 0.138 0.000 2.278 55 D HA 0.309 5.084 4.640 0.081 -0.086 0.245 55 D C -1.421 174.936 176.300 0.094 0.000 1.052 55 D CA -0.695 53.356 54.000 0.085 0.000 0.834 55 D CB 2.108 42.928 40.800 0.033 0.000 1.194 55 D HN 0.845 9.273 8.370 0.097 0.000 0.481 56 V N 4.301 124.258 119.914 0.071 0.000 2.328 56 V HA 0.380 4.700 4.120 0.065 -0.162 0.278 56 V C -0.926 175.189 176.094 0.036 0.000 1.021 56 V CA -0.561 61.772 62.300 0.055 0.000 0.838 56 V CB 0.758 32.608 31.823 0.045 0.000 0.999 56 V HN 0.137 8.261 8.190 0.061 0.102 0.447 57 I N 6.882 127.471 120.570 0.032 0.000 2.525 57 I HA 0.198 4.380 4.170 0.020 0.000 0.301 57 I C -2.002 174.126 176.117 0.018 0.000 0.992 57 I CA -1.273 60.040 61.300 0.022 0.000 1.162 57 I CB 3.416 41.427 38.000 0.019 0.000 1.332 57 I HN 0.937 9.169 8.210 0.037 0.000 0.458 58 L N 4.557 125.788 121.223 0.014 0.000 2.280 58 L HA 0.479 4.826 4.340 0.012 0.000 0.287 58 L C -1.355 175.521 176.870 0.009 0.000 1.023 58 L CA -0.973 53.874 54.840 0.011 0.000 0.819 58 L CB 1.715 43.780 42.059 0.009 0.000 1.212 58 L HN 0.799 8.923 8.230 0.013 0.113 0.420 59 K N 6.928 127.334 120.400 0.009 0.000 2.102 59 K HA 0.041 4.365 4.320 0.007 0.000 0.206 59 K C -0.176 176.428 176.600 0.006 0.000 1.031 59 K CA 1.928 58.220 56.287 0.008 0.000 0.962 59 K CB 1.092 33.597 32.500 0.008 0.000 0.811 59 K HN 0.017 8.273 8.250 0.010 0.000 0.453 60 A N -2.622 120.201 122.820 0.006 0.000 2.381 60 A HA 0.417 4.739 4.320 0.004 0.000 0.299 60 A C -1.317 176.270 177.584 0.004 0.000 1.049 60 A CA -1.543 50.497 52.037 0.005 0.000 0.715 60 A CB 2.022 21.025 19.000 0.004 0.000 1.222 60 A HN -0.527 7.627 8.150 0.006 0.000 0.428 61 A N 4.543 127.365 122.820 0.004 0.000 2.015 61 A HA -0.219 4.103 4.320 0.003 0.000 0.219 61 A C 0.867 178.453 177.584 0.003 0.000 1.163 61 A CA 1.551 53.590 52.037 0.003 0.000 0.646 61 A CB -0.536 18.465 19.000 0.003 0.000 0.806 61 A HN 0.668 8.820 8.150 0.004 0.000 0.448 62 G N -2.275 106.526 108.800 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 3.866 3.960 0.002 -0.180 0.237 62 G C -0.729 174.172 174.900 0.002 0.000 1.312 62 G CA -0.119 44.982 45.100 0.002 0.000 0.896 62 G HN -0.439 7.828 8.290 0.003 0.025 0.574 63 A N 0.258 123.078 122.820 0.001 0.000 2.734 63 A HA 0.155 4.476 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 -0.036 52.002 52.037 0.001 0.000 0.987 63 A CB -0.300 18.701 19.000 0.001 0.000 1.041 63 A HN 0.417 8.568 8.150 0.001 0.000 0.569 64 N N -0.942 117.758 118.700 0.001 0.000 2.639 64 N HA 0.062 4.802 4.740 0.001 0.000 0.265 64 N C -0.118 175.393 175.510 0.001 0.000 1.689 64 N CA 0.300 53.350 53.050 0.001 0.000 0.813 64 N CB 0.513 39.000 38.487 0.000 0.000 1.353 64 N HN -0.811 7.471 8.380 0.001 0.099 0.510 65 K N 1.759 122.159 120.400 0.001 0.000 2.209 65 K HA -0.273 4.048 4.320 0.002 0.000 0.204 65 K C 1.114 177.715 176.600 0.001 0.000 1.048 65 K CA 2.925 59.212 56.287 0.001 0.000 0.940 65 K CB -0.080 32.421 32.500 0.001 0.000 0.729 65 K HN 0.375 8.626 8.250 0.001 0.000 0.451 66 V N -0.125 119.789 119.914 0.001 0.000 2.223 66 V HA -0.402 3.718 4.120 0.001 0.000 0.244 66 V C 1.806 177.900 176.094 0.000 0.000 1.045 66 V CA 4.089 66.389 62.300 0.001 0.000 1.000 66 V CB -0.548 31.275 31.823 0.000 0.000 0.635 66 V HN -0.323 7.841 8.190 0.001 0.027 0.445 67 A N -0.761 122.060 122.820 0.000 0.000 1.908 67 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 67 A C 2.401 179.985 177.584 0.000 0.000 1.181 67 A CA 3.332 55.369 52.037 -0.000 0.000 0.627 67 A CB -0.827 18.173 19.000 -0.000 0.000 0.818 67 A HN -0.255 8.196 8.150 0.000 -0.301 0.445 68 V N -0.828 119.087 119.914 0.001 0.000 2.233 68 V HA -0.541 3.580 4.120 0.001 0.000 0.247 68 V C 2.078 178.173 176.094 0.002 0.000 1.050 68 V CA 4.722 67.022 62.300 0.001 0.000 1.010 68 V CB -0.521 31.303 31.823 0.002 0.000 0.637 68 V HN -0.254 7.934 8.190 0.001 0.002 0.444 69 I N -0.911 119.660 120.570 0.002 0.000 2.236 69 I HA -0.664 3.508 4.170 0.002 0.000 0.249 69 I C 1.792 177.910 176.117 0.001 0.000 1.102 69 I CA 4.562 65.863 61.300 0.002 0.000 1.365 69 I CB -0.634 37.367 38.000 0.001 0.000 1.051 69 I HN 0.265 8.366 8.210 0.001 0.110 0.420 70 K N -1.172 119.229 120.400 0.001 0.000 2.002 70 K HA -0.380 3.940 4.320 0.001 0.000 0.209 70 K C 2.391 178.992 176.600 0.001 0.000 1.048 70 K CA 3.560 59.847 56.287 0.000 0.000 0.930 70 K CB -0.287 32.213 32.500 -0.000 0.000 0.714 70 K HN -0.462 7.687 8.250 0.001 0.101 0.438 71 A N -0.469 122.352 122.820 0.000 0.000 1.908 71 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 71 A C 2.211 179.796 177.584 0.002 0.000 1.181 71 A CA 2.997 55.035 52.037 0.000 0.000 0.627 71 A CB -0.895 18.105 19.000 0.000 0.000 0.818 71 A HN -0.039 8.045 8.150 0.000 0.066 0.445 72 V N -0.884 119.031 119.914 0.002 0.000 2.220 72 V HA -0.604 3.519 4.120 0.004 0.000 0.242 72 V C 2.594 178.690 176.094 0.003 0.000 1.041 72 V CA 4.114 66.416 62.300 0.003 0.000 0.990 72 V CB -0.177 31.649 31.823 0.004 0.000 0.634 72 V HN 0.400 8.407 8.190 0.002 0.185 0.452 73 R N -0.806 119.695 120.500 0.003 0.000 2.185 73 R HA -0.273 4.069 4.340 0.003 0.000 0.247 73 R C 2.494 178.795 176.300 0.002 0.000 1.159 73 R CA 2.591 58.693 56.100 0.002 0.000 0.988 73 R CB -1.303 28.998 30.300 0.002 0.000 0.871 73 R HN -0.116 8.155 8.270 0.002 0.000 0.458 74 G N -2.302 106.499 108.800 0.001 0.000 2.403 74 G HA2 -0.108 3.852 3.960 0.001 0.000 0.216 74 G HA3 -0.108 3.910 3.960 0.000 -0.058 0.216 74 G C -0.038 174.863 174.900 0.001 0.000 1.154 74 G CA 0.753 45.853 45.100 0.001 0.000 0.784 74 G HN 0.131 8.206 8.290 0.001 0.215 0.538 75 A N -0.093 122.728 122.820 0.002 0.000 2.081 75 A HA 0.164 4.485 4.320 0.002 0.000 0.214 75 A C 0.444 178.031 177.584 0.004 0.000 1.158 75 A CA 1.792 53.831 52.037 0.003 0.000 0.724 75 A CB 0.634 19.636 19.000 0.004 0.000 0.826 75 A HN 0.019 8.048 8.150 0.002 0.122 0.463 76 T N -4.841 109.715 114.554 0.004 0.000 3.478 76 T HA -0.025 4.328 4.350 0.005 0.000 0.223 76 T C 1.005 175.708 174.700 0.004 0.000 0.958 76 T CA 0.691 62.794 62.100 0.005 0.000 1.324 76 T CB 1.906 70.777 68.868 0.005 0.000 1.262 76 T HN -0.180 7.925 8.240 0.004 0.137 0.379 77 G N 1.327 110.129 108.800 0.003 0.000 2.155 77 G HA2 -0.191 3.871 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 -0.671 174.231 174.900 0.002 0.000 1.027 77 G CA -0.488 44.614 45.100 0.003 0.000 0.705 77 G HN 0.030 8.279 8.290 0.003 0.042 0.496 78 L N 0.488 121.712 121.223 0.003 0.000 2.452 78 L HA -0.036 4.305 4.340 0.003 0.000 0.267 78 L C 0.096 176.967 176.870 0.002 0.000 1.188 78 L CA -0.147 54.694 54.840 0.003 0.000 0.821 78 L CB 0.851 42.912 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 -0.850 107.951 108.800 0.002 0.000 2.474 79 G HA2 -0.139 3.822 3.960 0.002 0.000 0.233 79 G HA3 -0.139 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 -0.411 44.690 45.100 0.002 0.000 0.861 79 G HN -0.062 8.229 8.290 0.002 0.000 0.567 80 L N 3.701 124.925 121.223 0.001 0.000 2.034 80 L HA -0.426 3.915 4.340 0.001 0.000 0.217 80 L C 1.701 178.572 176.870 0.002 0.000 1.077 80 L CA 3.231 58.072 54.840 0.001 0.000 0.769 80 L CB 0.039 42.098 42.059 0.001 0.000 0.890 80 L HN 0.335 8.566 8.230 0.001 0.000 0.435 81 K N -1.431 118.969 120.400 0.001 0.000 1.978 81 K HA -0.340 3.981 4.320 0.001 0.000 0.214 81 K C 1.667 178.268 176.600 0.002 0.000 1.049 81 K CA 3.737 60.025 56.287 0.002 0.000 0.939 81 K CB -0.842 31.659 32.500 0.001 0.000 0.721 81 K HN 0.101 8.358 8.250 0.001 -0.006 0.441 82 E N -1.889 118.312 120.200 0.002 0.000 2.108 82 E HA -0.380 4.090 4.350 0.002 -0.118 0.203 82 E C 2.457 179.058 176.600 0.003 0.000 1.022 82 E CA 3.577 59.978 56.400 0.002 0.000 0.823 82 E CB -0.488 29.214 29.700 0.002 0.000 0.744 82 E HN 0.200 8.562 8.360 0.002 0.000 0.456 83 A N -1.162 121.659 122.820 0.002 0.000 1.877 83 A HA -0.293 4.029 4.320 0.003 0.000 0.216 83 A C 1.810 179.396 177.584 0.003 0.000 1.186 83 A CA 3.239 55.278 52.037 0.003 0.000 0.620 83 A CB -0.782 18.219 19.000 0.002 0.000 0.822 83 A HN 0.457 8.612 8.150 0.002 -0.004 0.443 84 K N -1.001 119.400 120.400 0.002 0.000 1.991 84 K HA -0.455 3.866 4.320 0.002 0.000 0.212 84 K C 1.929 178.530 176.600 0.002 0.000 1.049 84 K CA 3.752 60.040 56.287 0.002 0.000 0.932 84 K CB -0.194 32.307 32.500 0.002 0.000 0.717 84 K HN -0.034 8.135 8.250 0.002 0.083 0.441 85 D N 0.124 120.525 120.400 0.002 0.000 2.104 85 D HA -0.331 4.310 4.640 0.002 0.000 0.194 85 D C 2.554 178.855 176.300 0.003 0.000 0.994 85 D CA 3.319 57.320 54.000 0.002 0.000 0.830 85 D CB -0.266 40.536 40.800 0.002 0.000 0.959 85 D HN 0.007 8.378 8.370 0.002 0.000 0.452 86 L N 0.345 121.570 121.223 0.003 0.000 1.978 86 L HA -0.390 3.952 4.340 0.004 0.000 0.218 86 L C 2.904 179.777 176.870 0.004 0.000 1.075 86 L CA 3.106 57.948 54.840 0.004 0.000 0.767 86 L CB 0.025 42.087 42.059 0.004 0.000 0.890 86 L HN 0.122 8.246 8.230 0.003 0.108 0.434 87 V N -1.073 118.843 119.914 0.003 0.000 2.392 87 V HA -0.510 3.613 4.120 0.004 0.000 0.249 87 V C 2.192 178.287 176.094 0.003 0.000 1.059 87 V CA 4.351 66.653 62.300 0.004 0.000 1.051 87 V CB -0.419 31.406 31.823 0.003 0.000 0.658 87 V HN 0.017 8.209 8.190 0.003 0.000 0.455 88 E N -0.730 119.472 120.200 0.003 0.000 2.418 88 E HA -0.205 4.146 4.350 0.002 0.000 0.197 88 E C 0.599 177.201 176.600 0.003 0.000 1.026 88 E CA 2.223 58.624 56.400 0.002 0.000 0.862 88 E CB -0.198 29.504 29.700 0.002 0.000 0.799 88 E HN 0.160 8.429 8.360 0.003 0.092 0.518 89 S N -2.510 113.192 115.700 0.003 0.000 2.583 89 S HA 0.035 4.507 4.470 0.003 0.000 0.239 89 S C -0.157 174.445 174.600 0.003 0.000 0.966 89 S CA -0.916 57.286 58.200 0.003 0.000 0.973 89 S CB 0.166 63.367 63.200 0.003 0.000 0.794 89 S HN -0.470 7.641 8.310 0.003 0.200 0.463 90 A N 2.561 125.383 122.820 0.004 0.000 2.555 90 A HA -0.032 4.386 4.320 0.005 -0.095 0.233 90 A C -0.985 176.602 177.584 0.004 0.000 1.060 90 A CA -0.793 51.247 52.037 0.004 0.000 0.759 90 A CB -0.508 18.495 19.000 0.004 0.000 0.995 90 A HN -0.695 7.297 8.150 0.003 0.160 0.506 91 P HA 0.232 4.769 4.420 0.006 -0.113 0.274 91 P C -1.979 175.324 177.300 0.006 0.000 1.237 91 P CA -0.464 62.639 63.100 0.005 0.000 0.793 91 P CB 1.209 32.913 31.700 0.006 0.000 0.977 92 A N 0.384 123.208 122.820 0.007 0.000 2.427 92 A HA 0.364 4.688 4.320 0.006 0.000 0.298 92 A C -2.039 175.551 177.584 0.009 0.000 1.036 92 A CA -0.437 51.604 52.037 0.007 0.000 0.701 92 A CB 2.809 21.813 19.000 0.006 0.000 1.250 92 A HN 0.475 8.629 8.150 0.007 0.000 0.412 93 A N 3.035 125.861 122.820 0.009 0.000 2.454 93 A HA -0.105 4.224 4.320 0.014 0.000 0.260 93 A C -1.018 176.573 177.584 0.013 0.000 1.106 93 A CA 0.414 52.458 52.037 0.012 0.000 0.780 93 A CB -0.554 18.453 19.000 0.011 0.000 1.044 93 A HN 0.401 8.556 8.150 0.008 0.000 0.498 94 L N 3.770 125.002 121.223 0.015 0.000 2.084 94 L HA -0.074 4.273 4.340 0.012 0.000 0.202 94 L C 0.393 177.273 176.870 0.017 0.000 1.074 94 L CA 2.073 56.921 54.840 0.015 0.000 0.757 94 L CB 0.863 42.930 42.059 0.015 0.000 0.918 94 L HN 0.815 8.952 8.230 0.018 0.104 0.444 95 K N -3.877 116.536 120.400 0.023 0.000 2.512 95 K HA 0.296 4.628 4.320 0.021 0.000 0.263 95 K C -2.100 174.519 176.600 0.032 0.000 0.966 95 K CA -1.298 55.005 56.287 0.026 0.000 0.851 95 K CB 3.912 36.429 32.500 0.029 0.000 1.395 95 K HN -0.405 7.861 8.250 0.027 0.000 0.440 96 E N 0.239 120.457 120.200 0.030 0.000 2.260 96 E HA 0.036 4.511 4.350 0.034 -0.104 0.266 96 E C -0.034 176.586 176.600 0.032 0.000 0.887 96 E CA -0.516 55.901 56.400 0.028 0.000 0.777 96 E CB 2.281 31.991 29.700 0.016 0.000 1.205 96 E HN 0.303 8.679 8.360 0.027 0.000 0.414 97 G N 5.000 113.824 108.800 0.040 0.000 2.324 97 G HA2 -0.395 3.590 3.960 0.041 0.000 0.292 97 G HA3 -0.395 3.580 3.960 0.025 0.000 0.292 97 G C -0.839 174.098 174.900 0.062 0.000 1.079 97 G CA 0.892 46.018 45.100 0.042 0.000 1.026 97 G HN 0.336 8.981 8.290 0.043 -0.329 0.506 98 V N -6.087 113.883 119.914 0.093 0.000 2.994 98 V HA 0.533 4.689 4.120 0.061 0.000 0.318 98 V C -0.324 175.841 176.094 0.118 0.000 1.085 98 V CA -3.222 59.128 62.300 0.082 0.000 0.998 98 V CB 2.692 34.550 31.823 0.058 0.000 1.063 98 V HN -0.082 8.077 8.190 0.119 0.102 0.447 99 S N 0.794 116.536 115.700 0.070 0.000 2.558 99 S HA -0.163 4.512 4.470 0.099 -0.145 0.288 99 S C 1.111 175.700 174.600 -0.018 0.000 1.318 99 S CA 0.607 58.838 58.200 0.052 0.000 1.056 99 S CB 1.002 64.211 63.200 0.015 0.000 0.853 99 S HN 0.542 8.880 8.310 0.046 0.000 0.505 100 K N 5.165 125.493 120.400 -0.120 0.000 2.032 100 K HA -0.393 3.502 4.320 -0.709 0.000 0.209 100 K C 1.490 177.919 176.600 -0.284 0.000 1.048 100 K CA 3.975 59.968 56.287 -0.490 0.000 0.927 100 K CB -0.486 31.550 32.500 -0.773 0.000 0.712 100 K HN 0.716 8.945 8.250 -0.035 0.000 0.441 101 D N -2.909 117.393 120.400 -0.163 0.000 2.116 101 D HA -0.295 4.271 4.640 -0.124 0.000 0.193 101 D C 2.440 178.690 176.300 -0.084 0.000 0.998 101 D CA 3.906 57.840 54.000 -0.109 0.000 0.836 101 D CB -0.555 40.206 40.800 -0.065 0.000 0.951 101 D HN 0.341 8.635 8.370 -0.127 0.000 0.449 102 D N -0.068 120.294 120.400 -0.063 0.000 2.117 102 D HA -0.172 4.449 4.640 -0.032 0.000 0.198 102 D C 1.928 178.203 176.300 -0.041 0.000 0.982 102 D CA 2.784 56.761 54.000 -0.037 0.000 0.828 102 D CB -0.410 40.382 40.800 -0.014 0.000 0.967 102 D HN -0.753 7.500 8.370 -0.057 0.083 0.464 103 A N 0.274 123.059 122.820 -0.058 0.000 1.883 103 A HA -0.389 3.927 4.320 -0.007 0.000 0.217 103 A C 1.732 179.279 177.584 -0.061 0.000 1.186 103 A CA 3.600 55.611 52.037 -0.045 0.000 0.624 103 A CB -0.585 18.386 19.000 -0.049 0.000 0.822 103 A HN 0.294 8.321 8.150 -0.077 0.076 0.444 104 E N -1.796 118.341 120.200 -0.106 0.000 2.208 104 E HA -0.286 4.020 4.350 -0.073 0.000 0.193 104 E C 2.029 178.596 176.600 -0.055 0.000 0.988 104 E CA 2.414 58.761 56.400 -0.088 0.000 0.828 104 E CB -0.036 29.593 29.700 -0.119 0.000 0.763 104 E HN 0.365 8.634 8.360 -0.151 0.000 0.478 105 A N 0.438 123.228 122.820 -0.050 0.000 1.855 105 A HA -0.201 4.099 4.320 -0.034 0.000 0.215 105 A C 2.282 179.852 177.584 -0.023 0.000 1.191 105 A CA 3.071 55.088 52.037 -0.034 0.000 0.613 105 A CB -0.717 18.265 19.000 -0.030 0.000 0.829 105 A HN -0.240 7.729 8.150 -0.059 0.146 0.442 106 L N -1.624 119.588 121.223 -0.019 0.000 2.056 106 L HA -0.286 4.049 4.340 -0.009 0.000 0.207 106 L C 1.531 178.395 176.870 -0.009 0.000 1.078 106 L CA 2.655 57.489 54.840 -0.010 0.000 0.749 106 L CB -0.293 41.764 42.059 -0.005 0.000 0.901 106 L HN -0.298 7.919 8.230 -0.022 0.000 0.433 107 K N -0.548 119.844 120.400 -0.013 0.000 2.020 107 K HA -0.569 3.749 4.320 -0.003 0.000 0.212 107 K C 2.068 178.662 176.600 -0.010 0.000 1.050 107 K CA 4.036 60.317 56.287 -0.010 0.000 0.929 107 K CB -0.074 32.417 32.500 -0.014 0.000 0.714 107 K HN 0.107 8.346 8.250 -0.019 0.000 0.443 108 K N -2.960 117.430 120.400 -0.016 0.000 2.152 108 K HA -0.211 4.259 4.320 -0.012 -0.157 0.206 108 K C 2.263 178.857 176.600 -0.010 0.000 1.048 108 K CA 2.891 59.169 56.287 -0.014 0.000 0.933 108 K CB -0.573 31.916 32.500 -0.019 0.000 0.721 108 K HN 0.019 8.149 8.250 -0.022 0.107 0.447 109 A N 0.300 123.114 122.820 -0.010 0.000 1.902 109 A HA -0.200 4.115 4.320 -0.007 0.000 0.217 109 A C 2.349 179.930 177.584 -0.004 0.000 1.181 109 A CA 2.815 54.848 52.037 -0.007 0.000 0.623 109 A CB -0.812 18.184 19.000 -0.007 0.000 0.818 109 A HN -0.508 7.511 8.150 -0.011 0.124 0.443 110 L N -2.528 118.693 121.223 -0.003 0.000 2.046 110 L HA -0.435 3.904 4.340 -0.001 0.000 0.208 110 L C 2.528 179.397 176.870 -0.001 0.000 1.077 110 L CA 3.580 58.419 54.840 -0.001 0.000 0.747 110 L CB -0.989 41.071 42.059 0.001 0.000 0.896 110 L HN 0.283 8.424 8.230 -0.004 0.086 0.432 111 E N -0.519 119.680 120.200 -0.002 0.000 2.077 111 E HA -0.370 3.980 4.350 -0.001 0.000 0.193 111 E C 2.894 179.493 176.600 -0.003 0.000 0.989 111 E CA 2.870 59.269 56.400 -0.002 0.000 0.800 111 E CB -0.228 29.470 29.700 -0.004 0.000 0.746 111 E HN -0.104 8.180 8.360 -0.004 0.074 0.452 112 E N -1.820 118.378 120.200 -0.004 0.000 2.118 112 E HA -0.280 4.068 4.350 -0.004 0.000 0.195 112 E C 1.735 178.334 176.600 -0.002 0.000 0.992 112 E CA 2.542 58.940 56.400 -0.004 0.000 0.804 112 E CB -0.405 29.293 29.700 -0.005 0.000 0.741 112 E HN -0.089 8.094 8.360 -0.005 0.174 0.458 113 A N -3.256 119.563 122.820 -0.002 0.000 1.975 113 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 113 A C 0.185 177.769 177.584 -0.001 0.000 1.170 113 A CA 0.419 52.455 52.037 -0.001 0.000 0.656 113 A CB 1.011 20.011 19.000 -0.001 0.000 0.821 113 A HN -0.539 7.491 8.150 -0.002 0.120 0.449 114 G N -2.563 106.237 108.800 -0.000 0.000 2.683 114 G HA2 -0.309 3.710 3.960 0.000 0.000 0.234 114 G HA3 -0.309 3.651 3.960 0.000 0.000 0.234 114 G C -2.174 172.727 174.900 0.001 0.000 1.135 114 G CA -0.324 44.776 45.100 0.000 0.000 0.975 114 G HN -0.037 8.040 8.290 -0.001 0.212 0.511 115 A N -0.585 122.236 122.820 0.001 0.000 2.430 115 A HA 0.750 5.072 4.320 0.002 0.000 0.300 115 A C -2.066 175.520 177.584 0.003 0.000 1.124 115 A CA -1.734 50.304 52.037 0.002 0.000 0.766 115 A CB 3.093 22.094 19.000 0.003 0.000 1.328 115 A HN -0.474 7.586 8.150 0.001 0.090 0.424 116 E N 0.206 120.408 120.200 0.005 0.000 2.115 116 E HA 0.276 4.629 4.350 0.006 0.000 0.282 116 E C -1.185 175.420 176.600 0.008 0.000 0.987 116 E CA -1.404 54.999 56.400 0.006 0.000 0.797 116 E CB 1.078 30.782 29.700 0.006 0.000 1.086 116 E HN 0.292 8.554 8.360 0.004 0.101 0.397 117 V N 5.119 125.038 119.914 0.009 0.000 2.994 117 V HA 0.393 4.606 4.120 0.013 -0.086 0.318 117 V C -0.814 175.290 176.094 0.017 0.000 1.085 117 V CA -2.149 60.159 62.300 0.013 0.000 0.998 117 V CB 2.871 34.702 31.823 0.012 0.000 1.063 117 V HN 0.322 8.517 8.190 0.009 0.000 0.447 118 E N 2.193 122.407 120.200 0.023 0.000 2.246 118 E HA 0.293 4.660 4.350 0.027 0.000 0.266 118 E C -2.043 174.584 176.600 0.044 0.000 0.880 118 E CA -1.595 54.822 56.400 0.029 0.000 0.762 118 E CB 3.391 33.104 29.700 0.023 0.000 1.180 118 E HN 0.569 8.943 8.360 0.023 0.000 0.416 119 V N 5.187 125.135 119.914 0.058 0.000 2.409 119 V HA 0.618 4.965 4.120 0.107 -0.163 0.291 119 V C -0.377 175.774 176.094 0.095 0.000 1.020 119 V CA -1.400 60.960 62.300 0.099 0.000 0.848 119 V CB 0.764 32.658 31.823 0.118 0.000 0.990 119 V HN 0.428 8.648 8.190 0.050 0.000 0.430 120 K N 0.000 120.451 120.400 0.085 0.000 2.780 120 K HA 0.000 4.331 4.320 0.019 0.000 0.191 120 K CA 0.000 56.299 56.287 0.021 0.000 0.838 120 K CB 0.000 32.503 32.500 0.005 0.000 1.064 120 K HN 0.000 8.310 8.250 0.101 0.000 0.543