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 1w9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMPEKKVA EAEKKVEEAK KKAEDQKEED RRNYPTNTYK TLELEIAESD DATA SEQUENCE VEVKKAELEL VKEEAKEPRN EEKVKQAKAE VESKKAEATR LEKIKTDRKK DATA SEQUENCE AEEEAKRKAA EEDKVKEKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.872 3.960 -0.147 0.000 0.244 1 G C 0.000 174.855 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 2 S N -1.072 114.605 115.700 -0.039 0.000 3.160 2 S HA -0.390 4.094 4.470 0.022 0.000 0.634 2 S C -0.683 173.971 174.600 0.090 0.000 2.861 2 S CA 1.240 59.461 58.200 0.035 0.000 3.097 2 S CB -0.100 63.147 63.200 0.078 0.000 0.331 2 S HN -0.191 8.190 8.310 -0.044 -0.097 1.767 3 H N -4.296 114.774 119.070 0.000 0.000 4.484 3 H HA -0.044 4.512 4.556 0.000 0.000 0.108 3 H C -1.763 173.566 175.328 0.000 0.000 0.626 3 H CA 1.124 57.172 56.048 0.000 0.000 0.937 3 H CB -0.167 29.596 29.762 0.000 0.000 0.403 3 H HN 0.240 8.627 8.280 0.178 0.000 0.780 4 M N -1.437 118.240 119.600 0.127 0.000 2.040 4 M HA 0.318 4.833 4.480 0.058 0.000 0.338 4 M C -1.852 174.474 176.300 0.044 0.000 0.905 4 M CA 0.868 56.207 55.300 0.065 0.000 1.148 4 M CB 0.977 33.605 32.600 0.046 0.000 2.135 4 M HN -0.277 8.085 8.290 0.119 0.000 0.728 5 P HA 0.127 4.693 4.420 0.044 -0.120 0.245 5 P C 0.089 177.402 177.300 0.022 0.000 1.212 5 P CA 0.490 63.605 63.100 0.025 0.000 0.774 5 P CB -0.418 31.276 31.700 -0.009 0.000 0.999 6 E N 0.486 120.702 120.200 0.026 0.000 2.208 6 E HA -0.323 4.034 4.350 0.011 0.000 0.202 6 E C 1.973 178.589 176.600 0.028 0.000 1.014 6 E CA 3.634 60.047 56.400 0.021 0.000 0.819 6 E CB -1.022 28.689 29.700 0.020 0.000 0.735 6 E HN 0.708 9.019 8.360 0.026 0.064 0.469 7 K N -1.982 118.449 120.400 0.052 0.000 2.025 7 K HA -0.226 4.126 4.320 0.053 0.000 0.207 7 K C 2.527 179.167 176.600 0.067 0.000 1.049 7 K CA 2.406 58.736 56.287 0.073 0.000 0.933 7 K CB -0.814 31.759 32.500 0.120 0.000 0.714 7 K HN 0.152 8.392 8.250 0.064 0.048 0.438 8 K N -0.225 120.199 120.400 0.040 0.000 2.062 8 K HA -0.172 4.297 4.320 -0.013 -0.158 0.205 8 K C 2.516 179.091 176.600 -0.041 0.000 1.051 8 K CA 2.200 58.455 56.287 -0.054 0.000 0.941 8 K CB -0.284 32.056 32.500 -0.266 0.000 0.719 8 K HN -0.250 7.926 8.250 0.044 0.100 0.440 9 V N -2.516 117.381 119.914 -0.028 0.000 2.358 9 V HA -0.260 3.843 4.120 -0.028 0.000 0.246 9 V C 1.374 177.464 176.094 -0.007 0.000 1.047 9 V CA 3.063 65.351 62.300 -0.020 0.000 1.035 9 V CB -1.056 30.757 31.823 -0.016 0.000 0.658 9 V HN -0.275 7.902 8.190 -0.022 0.000 0.452 10 A N 0.391 123.213 122.820 0.003 0.000 1.858 10 A HA -0.311 4.012 4.320 0.004 0.000 0.216 10 A C 2.015 179.605 177.584 0.009 0.000 1.190 10 A CA 2.970 55.011 52.037 0.007 0.000 0.617 10 A CB -0.134 18.873 19.000 0.013 0.000 0.827 10 A HN -0.121 8.033 8.150 0.006 0.000 0.443 11 E N -1.938 118.271 120.200 0.015 0.000 2.110 11 E HA -0.329 4.030 4.350 0.015 0.000 0.193 11 E C 2.175 178.779 176.600 0.008 0.000 0.988 11 E CA 2.594 59.004 56.400 0.017 0.000 0.804 11 E CB -0.222 29.497 29.700 0.032 0.000 0.745 11 E HN -0.088 8.285 8.360 0.022 0.000 0.458 12 A N -1.706 121.114 122.820 -0.000 0.000 2.119 12 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 12 A C 1.476 179.057 177.584 -0.005 0.000 1.153 12 A CA 2.360 54.393 52.037 -0.007 0.000 0.692 12 A CB -0.742 18.247 19.000 -0.019 0.000 0.799 12 A HN -0.014 8.134 8.150 -0.004 0.000 0.458 13 E N -1.195 119.003 120.200 -0.003 0.000 2.158 13 E HA -0.339 4.009 4.350 -0.003 0.000 0.191 13 E C 1.542 178.142 176.600 0.001 0.000 0.982 13 E CA 2.567 58.966 56.400 -0.002 0.000 0.823 13 E CB -0.142 29.557 29.700 -0.001 0.000 0.766 13 E HN -0.369 7.791 8.360 -0.001 0.199 0.468 14 K N -1.164 119.237 120.400 0.002 0.000 2.057 14 K HA -0.329 3.993 4.320 0.003 0.000 0.207 14 K C 2.250 178.852 176.600 0.003 0.000 1.049 14 K CA 2.904 59.193 56.287 0.004 0.000 0.931 14 K CB -0.273 32.230 32.500 0.006 0.000 0.714 14 K HN -0.698 7.525 8.250 0.003 0.029 0.440 15 K N -0.026 120.376 120.400 0.003 0.000 2.001 15 K HA -0.200 4.122 4.320 0.003 0.000 0.208 15 K C 2.170 178.770 176.600 0.001 0.000 1.048 15 K CA 2.217 58.505 56.287 0.002 0.000 0.932 15 K CB -0.667 31.833 32.500 0.001 0.000 0.715 15 K HN -0.839 7.412 8.250 0.003 0.000 0.437 16 V N -0.151 119.762 119.914 -0.001 0.000 2.867 16 V HA -0.407 3.712 4.120 -0.001 0.000 0.260 16 V C 2.241 178.335 176.094 0.000 0.000 1.099 16 V CA 4.011 66.310 62.300 -0.001 0.000 1.122 16 V CB -0.387 31.434 31.823 -0.003 0.000 0.708 16 V HN 0.010 8.135 8.190 -0.001 0.065 0.490 17 E N -0.955 119.245 120.200 0.001 0.000 2.086 17 E HA -0.211 4.140 4.350 0.002 0.000 0.190 17 E C 2.197 178.798 176.600 0.003 0.000 0.975 17 E CA 3.091 59.492 56.400 0.002 0.000 0.813 17 E CB -0.602 29.099 29.700 0.002 0.000 0.768 17 E HN -0.285 7.885 8.360 0.001 0.191 0.457 18 E N 0.867 121.069 120.200 0.003 0.000 2.077 18 E HA -0.299 4.053 4.350 0.004 0.000 0.193 18 E C 1.960 178.562 176.600 0.003 0.000 0.989 18 E CA 2.922 59.324 56.400 0.003 0.000 0.800 18 E CB -0.240 29.462 29.700 0.003 0.000 0.746 18 E HN -0.584 7.777 8.360 0.003 0.000 0.452 19 A N -0.865 121.957 122.820 0.002 0.000 1.883 19 A HA -0.322 3.999 4.320 0.002 0.000 0.217 19 A C 1.867 179.453 177.584 0.003 0.000 1.186 19 A CA 3.353 55.391 52.037 0.002 0.000 0.624 19 A CB -0.893 18.107 19.000 0.001 0.000 0.822 19 A HN 0.125 8.276 8.150 0.002 0.000 0.444 20 K N -1.792 118.610 120.400 0.003 0.000 2.026 20 K HA -0.342 3.981 4.320 0.005 0.000 0.208 20 K C 1.954 178.557 176.600 0.006 0.000 1.048 20 K CA 3.205 59.495 56.287 0.004 0.000 0.929 20 K CB -0.130 32.372 32.500 0.004 0.000 0.713 20 K HN -0.243 7.899 8.250 0.002 0.110 0.439 21 K N -1.045 119.358 120.400 0.005 0.000 2.032 21 K HA -0.364 3.960 4.320 0.006 0.000 0.209 21 K C 2.573 179.178 176.600 0.007 0.000 1.048 21 K CA 3.377 59.667 56.287 0.006 0.000 0.927 21 K CB -0.073 32.430 32.500 0.005 0.000 0.712 21 K HN -0.067 8.077 8.250 0.004 0.109 0.441 22 K N -1.685 118.719 120.400 0.006 0.000 2.097 22 K HA -0.259 4.066 4.320 0.008 0.000 0.205 22 K C 2.246 178.851 176.600 0.008 0.000 1.050 22 K CA 2.095 58.386 56.287 0.007 0.000 0.938 22 K CB -0.434 32.070 32.500 0.005 0.000 0.718 22 K HN -0.259 7.994 8.250 0.005 0.000 0.442 23 A N -0.965 121.860 122.820 0.008 0.000 1.933 23 A HA -0.133 4.193 4.320 0.010 0.000 0.218 23 A C 2.292 179.884 177.584 0.015 0.000 1.175 23 A CA 2.699 54.742 52.037 0.010 0.000 0.628 23 A CB -0.695 18.310 19.000 0.009 0.000 0.814 23 A HN -0.370 7.784 8.150 0.007 0.000 0.444 24 E N -3.325 116.883 120.200 0.013 0.000 2.265 24 E HA -0.320 4.041 4.350 0.019 0.000 0.196 24 E C 1.942 178.552 176.600 0.018 0.000 0.996 24 E CA 2.599 59.008 56.400 0.016 0.000 0.832 24 E CB -0.605 29.102 29.700 0.011 0.000 0.756 24 E HN 0.076 8.443 8.360 0.011 0.000 0.491 25 D N -1.498 118.912 120.400 0.016 0.000 2.219 25 D HA -0.149 4.501 4.640 0.018 0.000 0.205 25 D C 1.879 178.193 176.300 0.022 0.000 0.970 25 D CA 2.981 56.991 54.000 0.017 0.000 0.851 25 D CB 0.135 40.943 40.800 0.013 0.000 0.943 25 D HN -0.623 7.601 8.370 0.013 0.154 0.488 26 Q N -1.841 117.972 119.800 0.022 0.000 2.376 26 Q HA -0.116 4.240 4.340 0.026 0.000 0.206 26 Q C 1.900 177.925 176.000 0.041 0.000 0.921 26 Q CA 1.853 57.671 55.803 0.026 0.000 0.911 26 Q CB 0.301 29.049 28.738 0.017 0.000 1.032 26 Q HN -0.440 7.675 8.270 0.020 0.166 0.510 27 K N 0.708 121.133 120.400 0.042 0.000 2.097 27 K HA -0.298 4.068 4.320 0.077 0.000 0.206 27 K C 1.778 178.416 176.600 0.063 0.000 1.049 27 K CA 2.605 58.926 56.287 0.057 0.000 0.933 27 K CB -0.377 32.147 32.500 0.040 0.000 0.717 27 K HN -0.086 8.092 8.250 0.032 0.091 0.442 28 E N -2.114 118.114 120.200 0.046 0.000 2.097 28 E HA -0.325 4.051 4.350 0.043 0.000 0.196 28 E C 1.661 178.301 176.600 0.067 0.000 1.000 28 E CA 2.553 58.980 56.400 0.046 0.000 0.804 28 E CB -0.324 29.395 29.700 0.032 0.000 0.740 28 E HN -0.394 7.912 8.360 0.036 0.075 0.454 29 E N -1.090 119.151 120.200 0.068 0.000 2.021 29 E HA -0.362 4.034 4.350 0.077 0.000 0.200 29 E C 1.613 178.303 176.600 0.150 0.000 1.015 29 E CA 3.182 59.633 56.400 0.084 0.000 0.824 29 E CB -0.045 29.689 29.700 0.057 0.000 0.762 29 E HN -0.798 7.516 8.360 0.053 0.078 0.454 30 D N -5.189 115.321 120.400 0.185 0.000 2.387 30 D HA -0.196 4.812 4.640 0.449 -0.099 0.257 30 D C -0.672 175.855 176.300 0.379 0.000 1.198 30 D CA 1.475 55.682 54.000 0.345 0.000 0.945 30 D CB -0.344 40.611 40.800 0.259 0.000 0.907 30 D HN -0.518 7.931 8.370 0.133 0.000 0.518 31 R N -7.515 113.129 120.500 0.241 0.000 2.591 31 R HA 0.105 4.502 4.340 0.096 0.000 0.288 31 R C 0.460 176.841 176.300 0.135 0.000 0.947 31 R CA 0.135 56.310 56.100 0.126 0.000 1.085 31 R CB 0.363 30.657 30.300 -0.009 0.000 1.618 31 R HN -0.919 7.331 8.270 0.195 0.137 0.524 32 R N 0.259 120.844 120.500 0.141 0.000 2.223 32 R HA -0.001 4.393 4.340 0.090 0.000 0.198 32 R C -0.499 175.875 176.300 0.124 0.000 0.984 32 R CA 1.392 57.556 56.100 0.107 0.000 1.018 32 R CB 0.741 31.083 30.300 0.069 0.000 0.945 32 R HN -0.081 8.172 8.270 0.146 0.104 0.479 33 N N -1.256 117.544 118.700 0.167 0.000 2.236 33 N HA 0.111 4.905 4.740 0.090 0.000 0.196 33 N C 1.726 177.308 175.510 0.120 0.000 1.114 33 N CA -0.380 52.749 53.050 0.131 0.000 0.859 33 N CB 0.127 38.680 38.487 0.110 0.000 0.982 33 N HN 0.161 8.564 8.380 0.199 0.097 0.493 34 Y N 3.022 123.364 120.300 0.070 0.000 2.114 34 Y HA -0.183 4.291 4.550 -0.126 0.000 0.284 34 Y C -0.320 175.553 175.900 -0.046 0.000 1.143 34 Y CA 4.935 63.010 58.100 -0.041 0.000 1.135 34 Y CB -2.787 35.629 38.460 -0.074 0.000 0.980 34 Y HN -0.037 8.423 8.280 0.389 0.053 0.499 35 P HA -0.285 4.170 4.420 0.060 0.000 0.226 35 P C -0.152 177.169 177.300 0.035 0.000 1.154 35 P CA 2.416 65.558 63.100 0.070 0.000 0.901 35 P CB -0.180 31.561 31.700 0.068 0.000 0.788 36 T N -8.433 106.140 114.554 0.031 0.000 3.015 36 T HA 0.012 4.370 4.350 0.012 0.000 0.250 36 T C -0.503 174.196 174.700 -0.002 0.000 1.057 36 T CA -0.139 61.971 62.100 0.016 0.000 1.066 36 T CB 0.576 69.461 68.868 0.028 0.000 0.959 36 T HN -0.009 8.157 8.240 0.053 0.106 0.488 37 N N -0.332 118.341 118.700 -0.046 0.000 2.699 37 N HA -0.422 4.312 4.740 -0.143 -0.080 0.256 37 N C -0.443 175.156 175.510 0.148 0.000 0.993 37 N CA 0.996 54.003 53.050 -0.071 0.000 0.759 37 N CB -1.679 36.634 38.487 -0.290 0.000 0.906 37 N HN -0.158 7.981 8.380 -0.049 0.211 0.541 38 T N -2.134 112.496 114.554 0.126 0.000 3.022 38 T HA 0.098 4.467 4.350 0.032 0.000 0.250 38 T C 0.886 175.573 174.700 -0.021 0.000 1.060 38 T CA 0.784 62.918 62.100 0.056 0.000 1.013 38 T CB 0.762 69.635 68.868 0.008 0.000 0.982 38 T HN 0.053 8.426 8.240 0.084 -0.083 0.508 39 Y N 0.587 120.783 120.300 -0.173 0.000 2.666 39 Y HA -0.521 4.001 4.550 -0.047 0.000 0.248 39 Y C 0.513 176.367 175.900 -0.077 0.000 1.420 39 Y CA 1.358 59.356 58.100 -0.169 0.000 0.968 39 Y CB -1.955 36.142 38.460 -0.605 0.000 0.760 39 Y HN -0.160 8.119 8.280 0.185 0.112 0.553 40 K N 2.049 121.818 120.400 -1.051 0.000 3.006 40 K HA 0.062 4.083 4.320 -0.498 0.000 0.265 40 K C -0.337 176.047 176.600 -0.360 0.000 1.279 40 K CA -1.849 53.954 56.287 -0.807 0.000 1.229 40 K CB -1.811 29.946 32.500 -1.238 0.000 1.555 40 K HN -0.440 6.826 8.250 -1.557 0.050 0.300 41 T N 1.454 115.889 114.554 -0.199 0.000 2.848 41 T HA 0.064 4.337 4.350 -0.129 0.000 0.283 41 T C 0.366 175.017 174.700 -0.081 0.000 0.919 41 T CA -1.169 60.863 62.100 -0.113 0.000 1.071 41 T CB -0.367 68.467 68.868 -0.056 0.000 0.912 41 T HN 0.187 8.255 8.240 -0.155 0.079 0.570 42 L N 7.096 128.268 121.223 -0.085 0.000 2.189 42 L HA -0.365 3.939 4.340 -0.060 0.000 0.214 42 L C 1.703 178.551 176.870 -0.037 0.000 1.097 42 L CA 3.058 57.862 54.840 -0.060 0.000 0.764 42 L CB -1.947 40.078 42.059 -0.056 0.000 0.900 42 L HN -0.080 8.083 8.230 -0.111 0.000 0.436 43 E N -0.830 119.351 120.200 -0.032 0.000 2.130 43 E HA -0.340 4.000 4.350 -0.017 0.000 0.196 43 E C 2.599 179.192 176.600 -0.013 0.000 0.998 43 E CA 2.679 59.067 56.400 -0.019 0.000 0.806 43 E CB -0.952 28.739 29.700 -0.015 0.000 0.738 43 E HN 0.332 8.645 8.360 -0.038 0.024 0.459 44 L N 1.099 122.315 121.223 -0.012 0.000 1.961 44 L HA -0.341 4.166 4.340 0.003 -0.165 0.210 44 L C 1.717 178.585 176.870 -0.004 0.000 1.072 44 L CA 3.110 57.949 54.840 -0.002 0.000 0.749 44 L CB 0.005 42.067 42.059 0.005 0.000 0.889 44 L HN 0.222 8.319 8.230 -0.019 0.121 0.432 45 E N -1.174 119.019 120.200 -0.011 0.000 2.150 45 E HA -0.339 4.010 4.350 -0.002 0.000 0.193 45 E C 2.819 179.414 176.600 -0.009 0.000 0.985 45 E CA 3.098 59.492 56.400 -0.009 0.000 0.814 45 E CB -0.127 29.563 29.700 -0.017 0.000 0.752 45 E HN -0.665 7.682 8.360 -0.021 0.000 0.466 46 I N 0.268 120.830 120.570 -0.013 0.000 2.091 46 I HA -0.504 3.660 4.170 -0.010 0.000 0.239 46 I C 1.716 177.830 176.117 -0.006 0.000 1.061 46 I CA 4.435 65.728 61.300 -0.010 0.000 1.317 46 I CB -0.078 37.915 38.000 -0.012 0.000 1.031 46 I HN 0.543 8.743 8.210 -0.017 0.000 0.401 47 A N -1.816 121.001 122.820 -0.005 0.000 1.877 47 A HA -0.389 3.930 4.320 -0.003 0.000 0.216 47 A C 1.937 179.520 177.584 -0.001 0.000 1.186 47 A CA 3.258 55.294 52.037 -0.002 0.000 0.620 47 A CB -1.050 17.950 19.000 -0.001 0.000 0.822 47 A HN -0.580 7.567 8.150 -0.006 0.000 0.443 48 E N -1.652 118.549 120.200 0.001 0.000 2.077 48 E HA -0.435 3.917 4.350 0.003 0.000 0.193 48 E C 2.446 179.047 176.600 0.001 0.000 0.989 48 E CA 3.191 59.593 56.400 0.003 0.000 0.800 48 E CB -0.012 29.692 29.700 0.006 0.000 0.746 48 E HN 0.444 8.697 8.360 0.000 0.108 0.452 49 S N -0.028 115.671 115.700 -0.001 0.000 2.348 49 S HA -0.349 4.121 4.470 -0.000 0.000 0.221 49 S C 1.829 176.428 174.600 -0.002 0.000 1.033 49 S CA 4.553 62.752 58.200 -0.001 0.000 1.010 49 S CB -0.117 63.081 63.200 -0.003 0.000 0.891 49 S HN 0.025 8.223 8.310 -0.002 0.111 0.442 50 D N 1.371 121.769 120.400 -0.003 0.000 2.144 50 D HA -0.284 4.354 4.640 -0.004 0.000 0.199 50 D C 2.362 178.660 176.300 -0.003 0.000 0.984 50 D CA 3.210 57.208 54.000 -0.003 0.000 0.834 50 D CB -0.018 40.780 40.800 -0.004 0.000 0.955 50 D HN -0.516 7.852 8.370 -0.004 0.000 0.465 51 V N 0.044 119.957 119.914 -0.002 0.000 2.358 51 V HA -0.464 3.655 4.120 -0.002 0.000 0.246 51 V C 1.626 177.719 176.094 -0.002 0.000 1.047 51 V CA 4.227 66.526 62.300 -0.002 0.000 1.035 51 V CB -0.037 31.786 31.823 0.000 0.000 0.658 51 V HN 0.100 8.289 8.190 -0.001 0.000 0.452 52 E N -0.972 119.227 120.200 -0.001 0.000 2.347 52 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 52 E C 2.485 179.083 176.600 -0.003 0.000 1.008 52 E CA 2.939 59.338 56.400 -0.001 0.000 0.852 52 E CB -0.200 29.501 29.700 0.000 0.000 0.783 52 E HN -0.139 8.221 8.360 -0.001 0.000 0.505 53 V N 0.176 120.088 119.914 -0.004 0.000 2.548 53 V HA -0.368 3.749 4.120 -0.005 0.000 0.249 53 V C 1.486 177.576 176.094 -0.007 0.000 1.055 53 V CA 3.893 66.190 62.300 -0.005 0.000 1.065 53 V CB -0.192 31.628 31.823 -0.005 0.000 0.681 53 V HN -0.628 7.381 8.190 -0.003 0.179 0.462 54 K N 0.264 120.660 120.400 -0.006 0.000 2.031 54 K HA -0.204 4.110 4.320 -0.010 0.000 0.205 54 K C 2.067 178.662 176.600 -0.009 0.000 1.049 54 K CA 2.593 58.875 56.287 -0.008 0.000 0.939 54 K CB -0.369 32.127 32.500 -0.006 0.000 0.717 54 K HN -0.684 7.395 8.250 -0.005 0.168 0.438 55 K N -0.892 119.504 120.400 -0.007 0.000 2.032 55 K HA -0.372 3.944 4.320 -0.007 0.000 0.218 55 K C 2.126 178.721 176.600 -0.008 0.000 1.054 55 K CA 3.072 59.355 56.287 -0.006 0.000 0.941 55 K CB -0.156 32.342 32.500 -0.004 0.000 0.720 55 K HN -0.079 8.168 8.250 -0.005 0.000 0.449 56 A N -2.767 120.049 122.820 -0.007 0.000 1.969 56 A HA -0.149 4.333 4.320 -0.007 -0.166 0.218 56 A C 2.553 180.131 177.584 -0.011 0.000 1.169 56 A CA 2.747 54.779 52.037 -0.008 0.000 0.635 56 A CB -0.542 18.454 19.000 -0.006 0.000 0.810 56 A HN -0.332 7.635 8.150 -0.006 0.180 0.445 57 E N -0.792 119.401 120.200 -0.013 0.000 2.077 57 E HA -0.416 3.924 4.350 -0.017 0.000 0.193 57 E C 2.489 179.076 176.600 -0.022 0.000 0.989 57 E CA 3.206 59.596 56.400 -0.017 0.000 0.800 57 E CB -0.121 29.568 29.700 -0.018 0.000 0.746 57 E HN -0.265 8.088 8.360 -0.011 0.000 0.452 58 L N -2.372 118.839 121.223 -0.021 0.000 2.083 58 L HA -0.370 3.951 4.340 -0.032 0.000 0.209 58 L C 2.378 179.236 176.870 -0.020 0.000 1.083 58 L CA 2.928 57.754 54.840 -0.023 0.000 0.752 58 L CB -0.828 41.220 42.059 -0.019 0.000 0.899 58 L HN -0.316 7.827 8.230 -0.017 0.077 0.433 59 E N -0.766 119.426 120.200 -0.014 0.000 2.077 59 E HA -0.311 4.033 4.350 -0.011 0.000 0.193 59 E C 2.895 179.488 176.600 -0.013 0.000 0.989 59 E CA 2.847 59.240 56.400 -0.011 0.000 0.800 59 E CB -0.147 29.548 29.700 -0.008 0.000 0.746 59 E HN -0.656 7.579 8.360 -0.013 0.118 0.452 60 L N -1.228 119.987 121.223 -0.014 0.000 2.217 60 L HA -0.188 4.144 4.340 -0.012 0.000 0.211 60 L C 2.265 179.123 176.870 -0.020 0.000 1.107 60 L CA 2.321 57.152 54.840 -0.015 0.000 0.783 60 L CB -1.081 40.970 42.059 -0.014 0.000 0.919 60 L HN -0.180 8.042 8.230 -0.014 0.000 0.442 61 V N -1.218 118.679 119.914 -0.028 0.000 2.469 61 V HA -0.522 3.573 4.120 -0.041 0.000 0.251 61 V C 1.655 177.731 176.094 -0.029 0.000 1.064 61 V CA 4.687 66.963 62.300 -0.039 0.000 1.066 61 V CB -0.767 31.019 31.823 -0.061 0.000 0.667 61 V HN 0.114 8.200 8.190 -0.028 0.087 0.461 62 K N -0.677 119.711 120.400 -0.020 0.000 1.985 62 K HA -0.372 3.942 4.320 -0.010 0.000 0.210 62 K C 2.014 178.609 176.600 -0.009 0.000 1.047 62 K CA 3.734 60.014 56.287 -0.012 0.000 0.932 62 K CB -0.413 32.082 32.500 -0.008 0.000 0.716 62 K HN -0.745 7.482 8.250 -0.020 0.011 0.439 63 E N -3.493 116.701 120.200 -0.009 0.000 2.478 63 E HA -0.246 4.102 4.350 -0.004 0.000 0.198 63 E C 1.430 178.026 176.600 -0.006 0.000 1.046 63 E CA 1.734 58.130 56.400 -0.006 0.000 0.870 63 E CB -0.273 29.424 29.700 -0.006 0.000 0.818 63 E HN -0.626 7.656 8.360 -0.011 0.072 0.527 64 E N -1.887 118.308 120.200 -0.008 0.000 2.005 64 E HA -0.183 4.164 4.350 -0.005 0.000 0.191 64 E C 0.576 177.175 176.600 -0.003 0.000 0.987 64 E CA 2.370 58.766 56.400 -0.007 0.000 0.814 64 E CB 0.127 29.821 29.700 -0.010 0.000 0.772 64 E HN -0.244 8.067 8.360 -0.012 0.041 0.453 65 A N -4.026 118.792 122.820 -0.003 0.000 2.390 65 A HA 0.109 4.432 4.320 0.005 0.000 0.232 65 A C 1.149 178.737 177.584 0.006 0.000 1.233 65 A CA -0.142 51.897 52.037 0.004 0.000 0.907 65 A CB 0.180 19.183 19.000 0.006 0.000 0.967 65 A HN -0.765 7.380 8.150 -0.008 0.000 0.512 66 K N -3.328 117.073 120.400 0.003 0.000 2.504 66 K HA -0.081 4.242 4.320 0.006 0.000 0.195 66 K C -0.080 176.522 176.600 0.004 0.000 1.036 66 K CA 0.450 56.740 56.287 0.004 0.000 0.984 66 K CB -0.119 32.382 32.500 0.002 0.000 0.788 66 K HN -0.314 7.880 8.250 0.000 0.055 0.488 67 E N -3.069 117.133 120.200 0.003 0.000 2.449 67 E HA 0.326 4.677 4.350 0.002 0.000 0.278 67 E C -2.312 174.289 176.600 0.002 0.000 1.059 67 E CA -2.304 54.097 56.400 0.002 0.000 0.854 67 E CB 1.225 30.925 29.700 0.000 0.000 1.465 67 E HN -0.809 7.459 8.360 0.004 0.094 0.462 68 P HA -0.028 4.394 4.420 0.003 0.000 0.245 68 P C 0.010 177.311 177.300 0.002 0.000 1.212 68 P CA 0.015 63.117 63.100 0.002 0.000 0.774 68 P CB 0.522 32.223 31.700 0.001 0.000 0.999 69 R N -3.069 117.433 120.500 0.002 0.000 3.225 69 R HA -0.387 4.056 4.340 0.001 -0.102 0.245 69 R C -0.254 176.047 176.300 0.002 0.000 0.928 69 R CA -0.109 55.993 56.100 0.002 0.000 0.632 69 R CB -2.683 27.619 30.300 0.004 0.000 1.038 69 R HN -0.389 7.726 8.270 0.002 0.156 0.461 70 N N -0.063 118.637 118.700 0.001 0.000 2.971 70 N HA -0.014 4.727 4.740 0.001 0.000 0.294 70 N C 0.127 175.637 175.510 -0.001 0.000 1.210 70 N CA -1.876 51.174 53.050 0.000 0.000 1.157 70 N CB -0.783 37.703 38.487 0.000 0.000 1.450 70 N HN 0.244 8.612 8.380 0.000 0.013 0.527 71 E N 4.484 124.684 120.200 -0.000 0.000 2.253 71 E HA -0.487 3.862 4.350 -0.002 0.000 0.202 71 E C 1.139 177.738 176.600 -0.002 0.000 1.014 71 E CA 3.292 59.691 56.400 -0.001 0.000 0.823 71 E CB -0.005 29.695 29.700 0.000 0.000 0.736 71 E HN -0.154 8.139 8.360 0.001 0.067 0.478 72 E N -1.625 118.574 120.200 -0.001 0.000 2.204 72 E HA -0.315 4.034 4.350 -0.002 0.000 0.195 72 E C 2.435 179.034 176.600 -0.002 0.000 0.990 72 E CA 2.610 59.009 56.400 -0.002 0.000 0.821 72 E CB -0.254 29.445 29.700 -0.001 0.000 0.750 72 E HN -0.580 7.857 8.360 -0.001 -0.077 0.477 73 K N -2.192 118.206 120.400 -0.003 0.000 2.116 73 K HA -0.091 4.227 4.320 -0.003 0.000 0.203 73 K C 2.370 178.967 176.600 -0.004 0.000 1.052 73 K CA 1.403 57.688 56.287 -0.003 0.000 0.952 73 K CB -0.623 31.875 32.500 -0.003 0.000 0.729 73 K HN 0.121 8.229 8.250 -0.002 0.140 0.446 74 V N 1.639 121.549 119.914 -0.005 0.000 2.332 74 V HA -0.507 3.608 4.120 -0.008 0.000 0.248 74 V C 0.988 177.077 176.094 -0.007 0.000 1.055 74 V CA 3.612 65.907 62.300 -0.008 0.000 1.038 74 V CB -0.134 31.683 31.823 -0.010 0.000 0.651 74 V HN -0.137 8.050 8.190 -0.005 0.000 0.450 75 K N -1.590 118.806 120.400 -0.006 0.000 2.025 75 K HA -0.362 3.955 4.320 -0.006 0.000 0.207 75 K C 2.203 178.800 176.600 -0.004 0.000 1.049 75 K CA 2.465 58.749 56.287 -0.005 0.000 0.933 75 K CB -0.875 31.623 32.500 -0.004 0.000 0.714 75 K HN -0.811 7.436 8.250 -0.005 0.000 0.438 76 Q N -0.315 119.483 119.800 -0.004 0.000 2.062 76 Q HA -0.367 3.972 4.340 -0.003 0.000 0.209 76 Q C 2.211 178.208 176.000 -0.004 0.000 0.996 76 Q CA 3.224 59.025 55.803 -0.003 0.000 0.859 76 Q CB -0.112 28.624 28.738 -0.003 0.000 0.920 76 Q HN 0.127 8.395 8.270 -0.003 0.000 0.415 77 A N -1.592 121.226 122.820 -0.004 0.000 1.969 77 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 77 A C 1.886 179.466 177.584 -0.006 0.000 1.169 77 A CA 2.709 54.743 52.037 -0.005 0.000 0.635 77 A CB -0.904 18.093 19.000 -0.006 0.000 0.810 77 A HN -0.331 7.718 8.150 -0.005 0.099 0.445 78 K N -0.550 119.846 120.400 -0.006 0.000 2.032 78 K HA -0.414 3.902 4.320 -0.007 0.000 0.209 78 K C 1.971 178.567 176.600 -0.005 0.000 1.048 78 K CA 3.639 59.922 56.287 -0.007 0.000 0.927 78 K CB -0.006 32.490 32.500 -0.007 0.000 0.712 78 K HN 0.009 8.256 8.250 -0.006 0.000 0.441 79 A N -2.385 120.432 122.820 -0.004 0.000 1.972 79 A HA -0.251 4.066 4.320 -0.004 0.000 0.219 79 A C 1.822 179.404 177.584 -0.003 0.000 1.169 79 A CA 3.386 55.421 52.037 -0.004 0.000 0.635 79 A CB -0.932 18.067 19.000 -0.003 0.000 0.810 79 A HN -0.353 7.795 8.150 -0.004 0.000 0.446 80 E N -1.787 118.411 120.200 -0.003 0.000 2.046 80 E HA -0.254 4.094 4.350 -0.003 0.000 0.190 80 E C 2.337 178.935 176.600 -0.003 0.000 0.982 80 E CA 2.831 59.229 56.400 -0.003 0.000 0.800 80 E CB 0.051 29.749 29.700 -0.003 0.000 0.756 80 E HN -0.689 7.527 8.360 -0.004 0.141 0.449 81 V N -2.781 117.130 119.914 -0.004 0.000 2.809 81 V HA -0.248 3.870 4.120 -0.004 0.000 0.256 81 V C 1.334 177.425 176.094 -0.004 0.000 1.080 81 V CA 3.303 65.601 62.300 -0.004 0.000 1.102 81 V CB -0.921 30.899 31.823 -0.005 0.000 0.705 81 V HN 0.213 8.400 8.190 -0.005 0.000 0.475 82 E N 1.004 121.202 120.200 -0.004 0.000 2.153 82 E HA -0.453 3.894 4.350 -0.005 0.000 0.194 82 E C 1.741 178.338 176.600 -0.004 0.000 0.988 82 E CA 3.565 59.962 56.400 -0.004 0.000 0.811 82 E CB -0.363 29.335 29.700 -0.004 0.000 0.746 82 E HN 0.510 8.764 8.360 -0.005 0.103 0.466 83 S N -0.104 115.594 115.700 -0.003 0.000 2.383 83 S HA -0.258 4.210 4.470 -0.003 0.000 0.227 83 S C 1.815 176.413 174.600 -0.003 0.000 1.026 83 S CA 3.662 61.860 58.200 -0.003 0.000 0.981 83 S CB -0.311 62.887 63.200 -0.003 0.000 0.818 83 S HN -0.495 7.670 8.310 -0.003 0.143 0.472 84 K N 0.806 121.204 120.400 -0.003 0.000 2.155 84 K HA -0.149 4.169 4.320 -0.003 0.000 0.203 84 K C 1.989 178.587 176.600 -0.004 0.000 1.052 84 K CA 1.363 57.648 56.287 -0.003 0.000 0.948 84 K CB -0.752 31.747 32.500 -0.003 0.000 0.728 84 K HN -0.664 7.499 8.250 -0.003 0.085 0.448 85 K N 0.785 121.182 120.400 -0.004 0.000 2.057 85 K HA -0.350 3.967 4.320 -0.005 0.000 0.207 85 K C 1.949 178.546 176.600 -0.005 0.000 1.049 85 K CA 3.632 59.916 56.287 -0.005 0.000 0.931 85 K CB -0.124 32.373 32.500 -0.005 0.000 0.714 85 K HN 0.270 8.411 8.250 -0.004 0.106 0.440 86 A N -1.559 121.259 122.820 -0.005 0.000 1.933 86 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 86 A C 2.297 179.878 177.584 -0.005 0.000 1.175 86 A CA 3.088 55.123 52.037 -0.005 0.000 0.628 86 A CB -1.029 17.969 19.000 -0.004 0.000 0.814 86 A HN -0.033 8.042 8.150 -0.004 0.072 0.444 87 E N -1.160 119.037 120.200 -0.005 0.000 2.047 87 E HA -0.392 3.954 4.350 -0.006 0.000 0.191 87 E C 2.307 178.902 176.600 -0.007 0.000 0.987 87 E CA 2.839 59.236 56.400 -0.006 0.000 0.799 87 E CB -0.077 29.620 29.700 -0.004 0.000 0.752 87 E HN -0.326 7.936 8.360 -0.004 0.096 0.449 88 A N -0.727 122.090 122.820 -0.006 0.000 1.892 88 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 88 A C 2.196 179.775 177.584 -0.008 0.000 1.188 88 A CA 3.212 55.245 52.037 -0.007 0.000 0.631 88 A CB -0.597 18.399 19.000 -0.006 0.000 0.822 88 A HN 0.078 8.225 8.150 -0.005 0.000 0.447 89 T N -0.272 114.277 114.554 -0.007 0.000 2.951 89 T HA -0.253 4.092 4.350 -0.008 0.000 0.268 89 T C 2.075 176.770 174.700 -0.009 0.000 1.073 89 T CA 4.537 66.633 62.100 -0.008 0.000 1.134 89 T CB -0.235 68.629 68.868 -0.006 0.000 0.884 89 T HN -0.039 8.197 8.240 -0.007 0.000 0.479 90 R N 1.470 121.965 120.500 -0.009 0.000 2.115 90 R HA -0.245 4.089 4.340 -0.009 0.000 0.230 90 R C 2.336 178.629 176.300 -0.013 0.000 1.111 90 R CA 3.348 59.443 56.100 -0.010 0.000 0.976 90 R CB -0.338 29.957 30.300 -0.009 0.000 0.870 90 R HN 0.009 8.088 8.270 -0.008 0.187 0.445 91 L N -1.058 120.157 121.223 -0.014 0.000 2.131 91 L HA -0.370 3.958 4.340 -0.021 0.000 0.210 91 L C 1.603 178.461 176.870 -0.019 0.000 1.092 91 L CA 2.981 57.809 54.840 -0.019 0.000 0.759 91 L CB -0.806 41.241 42.059 -0.020 0.000 0.903 91 L HN -0.064 8.159 8.230 -0.012 0.000 0.435 92 E N -0.968 119.223 120.200 -0.015 0.000 2.209 92 E HA -0.415 3.925 4.350 -0.016 0.000 0.196 92 E C 1.968 178.560 176.600 -0.014 0.000 0.993 92 E CA 3.514 59.906 56.400 -0.014 0.000 0.819 92 E CB -0.427 29.267 29.700 -0.011 0.000 0.745 92 E HN -0.398 7.863 8.360 -0.013 0.091 0.477 93 K N -1.167 119.225 120.400 -0.014 0.000 2.057 93 K HA -0.248 4.065 4.320 -0.012 0.000 0.206 93 K C 2.522 179.112 176.600 -0.017 0.000 1.050 93 K CA 3.031 59.310 56.287 -0.013 0.000 0.935 93 K CB -0.176 32.318 32.500 -0.012 0.000 0.715 93 K HN -0.819 7.270 8.250 -0.013 0.153 0.439 94 I N -0.536 120.022 120.570 -0.020 0.000 2.226 94 I HA -0.462 3.694 4.170 -0.023 0.000 0.245 94 I C 1.757 177.857 176.117 -0.029 0.000 1.100 94 I CA 2.969 64.254 61.300 -0.025 0.000 1.374 94 I CB -1.016 36.966 38.000 -0.029 0.000 1.057 94 I HN -0.486 7.635 8.210 -0.019 0.078 0.413 95 K N -1.027 119.356 120.400 -0.029 0.000 2.097 95 K HA -0.337 3.961 4.320 -0.036 0.000 0.206 95 K C 2.168 178.755 176.600 -0.023 0.000 1.049 95 K CA 3.831 60.100 56.287 -0.029 0.000 0.933 95 K CB -0.685 31.798 32.500 -0.027 0.000 0.717 95 K HN 0.342 8.576 8.250 -0.026 0.000 0.442 96 T N 2.734 117.277 114.554 -0.019 0.000 2.737 96 T HA -0.356 3.985 4.350 -0.014 0.000 0.265 96 T C 1.642 176.333 174.700 -0.015 0.000 1.038 96 T CA 5.261 67.352 62.100 -0.015 0.000 1.144 96 T CB -0.496 68.364 68.868 -0.013 0.000 0.866 96 T HN -0.632 7.597 8.240 -0.018 0.000 0.434 97 D N 1.250 121.640 120.400 -0.016 0.000 2.117 97 D HA -0.231 4.401 4.640 -0.013 0.000 0.197 97 D C 2.148 178.437 176.300 -0.018 0.000 0.987 97 D CA 3.023 57.014 54.000 -0.016 0.000 0.829 97 D CB 0.257 41.047 40.800 -0.016 0.000 0.961 97 D HN 0.069 8.322 8.370 -0.017 0.107 0.460 98 R N -0.853 119.634 120.500 -0.023 0.000 2.097 98 R HA -0.440 3.885 4.340 -0.025 0.000 0.236 98 R C 2.077 178.364 176.300 -0.021 0.000 1.135 98 R CA 3.524 59.608 56.100 -0.026 0.000 0.934 98 R CB -0.070 30.209 30.300 -0.036 0.000 0.846 98 R HN 0.277 8.419 8.270 -0.025 0.112 0.431 99 K N -0.885 119.503 120.400 -0.020 0.000 2.020 99 K HA -0.372 3.939 4.320 -0.016 0.000 0.212 99 K C 2.108 178.701 176.600 -0.013 0.000 1.050 99 K CA 3.336 59.614 56.287 -0.016 0.000 0.929 99 K CB 0.011 32.502 32.500 -0.014 0.000 0.714 99 K HN -0.143 8.094 8.250 -0.021 0.000 0.443 100 K N -4.546 115.847 120.400 -0.012 0.000 2.148 100 K HA -0.175 4.140 4.320 -0.009 0.000 0.204 100 K C 2.352 178.946 176.600 -0.010 0.000 1.050 100 K CA 2.197 58.478 56.287 -0.010 0.000 0.942 100 K CB -0.379 32.115 32.500 -0.009 0.000 0.724 100 K HN -0.558 7.684 8.250 -0.013 0.000 0.446 101 A N 0.313 123.126 122.820 -0.011 0.000 1.873 101 A HA -0.214 4.101 4.320 -0.009 0.000 0.215 101 A C 1.040 178.618 177.584 -0.010 0.000 1.186 101 A CA 2.497 54.527 52.037 -0.011 0.000 0.616 101 A CB 0.023 19.015 19.000 -0.013 0.000 0.823 101 A HN -0.380 7.674 8.150 -0.013 0.088 0.442 102 E N -4.943 115.250 120.200 -0.012 0.000 2.502 102 E HA -0.175 4.170 4.350 -0.010 0.000 0.194 102 E C 0.350 176.945 176.600 -0.009 0.000 1.062 102 E CA 0.193 56.586 56.400 -0.011 0.000 0.867 102 E CB -0.099 29.592 29.700 -0.014 0.000 0.888 102 E HN -0.308 8.043 8.360 -0.014 0.000 0.510 103 E N 2.021 122.216 120.200 -0.008 0.000 2.467 103 E HA -0.046 4.301 4.350 -0.006 0.000 0.321 103 E C -0.256 176.340 176.600 -0.005 0.000 1.388 103 E CA -0.952 55.444 56.400 -0.006 0.000 1.508 103 E CB -2.156 27.540 29.700 -0.006 0.000 1.250 103 E HN -0.239 8.034 8.360 -0.009 0.082 0.500 104 E N 1.617 121.814 120.200 -0.005 0.000 2.651 104 E HA -0.175 4.173 4.350 -0.004 0.000 0.236 104 E C -0.841 175.757 176.600 -0.003 0.000 1.422 104 E CA -0.623 55.775 56.400 -0.004 0.000 1.534 104 E CB -2.259 27.439 29.700 -0.004 0.000 1.381 104 E HN -0.294 7.984 8.360 -0.005 0.079 0.435 105 A N -1.331 121.487 122.820 -0.003 0.000 2.610 105 A HA -0.357 4.026 4.320 -0.003 -0.065 0.299 105 A C -0.165 177.418 177.584 -0.002 0.000 1.487 105 A CA 0.936 52.972 52.037 -0.003 0.000 0.743 105 A CB -1.874 17.124 19.000 -0.002 0.000 1.070 105 A HN 0.032 8.127 8.150 -0.004 0.052 0.439 106 K N -3.737 116.662 120.400 -0.003 0.000 2.063 106 K HA -0.276 4.043 4.320 -0.002 0.000 0.208 106 K C 1.901 178.500 176.600 -0.002 0.000 1.048 106 K CA 1.784 58.070 56.287 -0.002 0.000 0.928 106 K CB -0.099 32.399 32.500 -0.003 0.000 0.713 106 K HN 0.063 8.681 8.250 -0.003 -0.370 0.442 107 R N -0.364 120.134 120.500 -0.002 0.000 4.154 107 R HA -0.002 4.337 4.340 -0.001 0.000 0.186 107 R C 0.182 176.481 176.300 -0.001 0.000 1.750 107 R CA -1.027 55.072 56.100 -0.002 0.000 1.431 107 R CB -2.285 28.014 30.300 -0.002 0.000 1.383 107 R HN -0.476 7.778 8.270 -0.002 0.015 0.788 108 K N 0.286 120.685 120.400 -0.001 0.000 2.585 108 K HA -0.125 4.195 4.320 -0.001 0.000 0.194 108 K C 0.598 177.198 176.600 -0.001 0.000 1.037 108 K CA 0.888 57.175 56.287 -0.001 0.000 0.964 108 K CB -0.361 32.139 32.500 -0.001 0.000 0.787 108 K HN -0.018 8.155 8.250 -0.001 0.076 0.488 109 A N -3.111 119.709 122.820 -0.001 0.000 2.829 109 A HA -0.455 3.891 4.320 -0.001 -0.026 0.267 109 A C -1.569 176.015 177.584 -0.001 0.000 1.370 109 A CA 1.414 53.451 52.037 -0.001 0.000 0.900 109 A CB -1.267 17.733 19.000 -0.001 0.000 1.044 109 A HN -0.013 8.149 8.150 -0.001 -0.012 0.691 110 A N -5.442 117.377 122.820 -0.000 0.000 2.665 110 A HA 0.095 4.415 4.320 -0.000 0.000 0.268 110 A C -0.399 177.185 177.584 -0.000 0.000 1.044 110 A CA 0.067 52.104 52.037 -0.000 0.000 0.993 110 A CB 0.336 19.336 19.000 -0.000 0.000 1.229 110 A HN 0.092 8.173 8.150 -0.000 0.068 0.576 111 E N -0.860 119.340 120.200 -0.000 0.000 2.401 111 E HA -0.250 4.100 4.350 0.000 0.000 0.199 111 E C 0.953 177.554 176.600 0.000 0.000 1.023 111 E CA 1.521 57.921 56.400 -0.000 0.000 0.859 111 E CB -0.459 29.241 29.700 -0.000 0.000 0.780 111 E HN 0.131 8.491 8.360 -0.000 0.000 0.523 112 E N -1.567 118.633 120.200 0.000 0.000 5.171 112 E HA -0.504 3.846 4.350 0.000 0.000 0.184 112 E C 0.608 177.208 176.600 0.000 0.000 1.101 112 E CA 2.700 59.101 56.400 0.000 0.000 2.026 112 E CB -1.077 28.623 29.700 0.001 0.000 1.810 112 E HN 0.445 8.717 8.360 0.000 0.088 0.414 113 D N -0.990 119.410 120.400 0.000 0.000 2.228 113 D HA -0.257 4.383 4.640 0.001 0.000 0.203 113 D C 1.272 177.572 176.300 0.000 0.000 0.988 113 D CA 3.134 57.134 54.000 0.000 0.000 0.864 113 D CB -0.141 40.659 40.800 0.000 0.000 0.928 113 D HN -0.230 8.015 8.370 0.000 0.125 0.469 114 K N -1.954 118.446 120.400 -0.000 0.000 2.286 114 K HA -0.291 4.218 4.320 -0.000 -0.190 0.203 114 K C 1.766 178.366 176.600 -0.000 0.000 1.045 114 K CA 2.266 58.553 56.287 -0.000 0.000 0.935 114 K CB -0.945 31.555 32.500 -0.000 0.000 0.737 114 K HN -0.003 8.213 8.250 -0.000 0.034 0.460 115 V N 1.551 121.465 119.914 0.000 0.000 2.453 115 V HA -0.347 3.936 4.120 0.000 -0.163 0.252 115 V C 0.841 176.936 176.094 0.000 0.000 1.068 115 V CA 2.968 65.268 62.300 0.000 0.000 1.070 115 V CB -0.334 31.489 31.823 0.000 0.000 0.664 115 V HN 0.017 8.049 8.190 0.000 0.158 0.461 116 K N -2.780 117.620 120.400 0.000 0.000 2.211 116 K HA -0.195 4.125 4.320 0.000 0.000 0.203 116 K C 1.391 177.992 176.600 0.000 0.000 1.050 116 K CA 2.233 58.520 56.287 0.000 0.000 0.945 116 K CB -0.255 32.245 32.500 0.000 0.000 0.732 116 K HN -0.648 7.576 8.250 0.000 0.027 0.451 117 E N -1.254 118.946 120.200 -0.000 0.000 2.162 117 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 117 E C 0.458 177.058 176.600 -0.000 0.000 0.953 117 E CA 1.255 57.655 56.400 -0.000 0.000 0.849 117 E CB 1.370 31.070 29.700 -0.000 0.000 0.810 117 E HN -0.410 7.793 8.360 -0.000 0.157 0.470 118 K N -1.433 118.967 120.400 -0.000 0.000 2.679 118 K HA 0.514 4.834 4.320 -0.000 0.000 0.188 118 K C -2.088 174.511 176.600 -0.000 0.000 1.055 118 K CA -3.293 52.994 56.287 -0.000 0.000 1.006 118 K CB -0.037 32.463 32.500 -0.000 0.000 1.317 118 K HN -0.019 8.231 8.250 -0.000 0.000 0.584 119 P HA 0.000 4.472 4.420 0.000 -0.052 0.216 119 P CA 0.000 63.100 63.100 0.000 0.000 0.800 119 P CB 0.000 31.700 31.700 0.000 0.000 0.726