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 2yst_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNDN SPRFEKSVYE ADLAENSAPG TPILQLRAAD LDVGVNGQIE DATA SEQUENCE YVFGAATESV RRLLRLDETS GWLSVLHRID REEVNQLRFT VMARDRGQPP DATA SEQUENCE KTDKATVVLN IKDENDNVP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -1.068 114.633 115.700 0.002 0.000 3.249 2 S HA 0.417 4.888 4.470 0.002 0.000 0.237 2 S C 0.225 174.826 174.600 0.002 0.000 1.007 2 S CA 0.467 58.668 58.200 0.002 0.000 0.811 2 S CB 0.674 63.875 63.200 0.003 0.000 0.832 2 S HN 0.304 8.615 8.310 0.002 0.000 0.573 3 S N -1.145 114.556 115.700 0.002 0.000 2.688 3 S HA 0.150 4.621 4.470 0.002 0.000 0.275 3 S C -2.013 172.588 174.600 0.002 0.000 1.175 3 S CA 0.275 58.476 58.200 0.002 0.000 0.818 3 S CB 1.286 64.488 63.200 0.002 0.000 1.157 3 S HN -0.435 7.877 8.310 0.002 0.000 0.482 4 G N 1.408 110.209 108.800 0.002 0.000 4.193 4 G HA2 0.077 4.038 3.960 0.002 0.000 0.238 4 G HA3 0.077 4.038 3.960 0.001 0.000 0.238 4 G C -0.472 174.429 174.900 0.001 0.000 3.770 4 G CA 0.271 45.371 45.100 0.001 0.000 0.587 4 G HN 0.065 8.356 8.290 0.001 0.000 0.219 5 S N 0.952 116.653 115.700 0.001 0.000 2.558 5 S HA -0.080 4.390 4.470 -0.000 0.000 0.293 5 S C -0.294 174.306 174.600 0.000 0.000 1.292 5 S CA 0.941 59.141 58.200 0.000 0.000 1.063 5 S CB 0.415 63.615 63.200 0.000 0.000 0.831 5 S HN -0.320 7.991 8.310 0.002 0.000 0.499 6 S N 3.390 119.089 115.700 -0.001 0.000 2.652 6 S HA 0.068 4.538 4.470 -0.001 0.000 0.273 6 S C -0.675 173.925 174.600 -0.002 0.000 1.172 6 S CA 0.009 58.209 58.200 -0.001 0.000 1.009 6 S CB 0.735 63.935 63.200 -0.000 0.000 1.094 6 S HN 0.169 8.479 8.310 -0.001 0.000 0.471 7 G N 5.529 114.328 108.800 -0.002 0.000 2.451 7 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.083 7 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.083 7 G C -1.631 173.266 174.900 -0.004 0.000 1.107 7 G CA -0.026 45.072 45.100 -0.003 0.000 1.117 7 G HN 0.148 8.437 8.290 -0.002 0.000 0.454 8 N N 2.722 121.420 118.700 -0.005 0.000 2.225 8 N HA 0.244 4.981 4.740 -0.006 0.000 0.298 8 N C -1.656 173.849 175.510 -0.008 0.000 1.076 8 N CA -0.422 52.624 53.050 -0.006 0.000 0.792 8 N CB 1.492 39.975 38.487 -0.006 0.000 1.498 8 N HN 0.149 8.526 8.380 -0.005 0.000 0.474 9 D N 1.246 121.640 120.400 -0.010 0.000 2.970 9 D HA 0.123 4.755 4.640 -0.014 0.000 0.230 9 D C -0.738 175.551 176.300 -0.018 0.000 1.276 9 D CA 0.084 54.076 54.000 -0.014 0.000 0.910 9 D CB 3.191 43.983 40.800 -0.012 0.000 1.590 9 D HN 0.196 8.560 8.370 -0.010 0.000 0.551 10 N N 2.187 120.874 118.700 -0.023 0.000 2.410 10 N HA 0.086 4.809 4.740 -0.027 0.000 0.231 10 N C -0.832 174.654 175.510 -0.041 0.000 1.172 10 N CA -0.241 52.792 53.050 -0.029 0.000 0.849 10 N CB 0.086 38.556 38.487 -0.028 0.000 1.116 10 N HN 0.197 8.564 8.380 -0.021 0.000 0.485 11 S N 1.063 116.739 115.700 -0.039 0.000 2.566 11 S HA -0.054 4.383 4.470 -0.055 0.000 0.280 11 S C -1.690 172.864 174.600 -0.077 0.000 1.343 11 S CA -0.639 57.530 58.200 -0.051 0.000 1.036 11 S CB 0.368 63.546 63.200 -0.036 0.000 0.866 11 S HN -0.462 7.709 8.310 -0.030 0.121 0.526 12 P HA -0.042 4.269 4.420 -0.182 0.000 0.271 12 P C -1.328 175.845 177.300 -0.212 0.000 1.220 12 P CA -0.125 62.860 63.100 -0.192 0.000 0.768 12 P CB 0.635 32.183 31.700 -0.253 0.000 0.848 13 R N 2.219 122.585 120.500 -0.224 0.000 2.538 13 R HA 0.301 4.781 4.340 -0.113 -0.209 0.292 13 R C -0.654 175.553 176.300 -0.155 0.000 1.008 13 R CA -1.272 54.742 56.100 -0.142 0.000 0.896 13 R CB 3.691 33.972 30.300 -0.030 0.000 1.187 13 R HN 0.040 8.184 8.270 -0.210 0.000 0.440 14 F N 2.139 122.137 119.950 0.080 0.000 2.406 14 F HA 0.062 4.862 4.527 0.137 -0.191 0.327 14 F C 1.459 177.350 175.800 0.152 0.000 1.153 14 F CA -0.079 58.004 58.000 0.139 0.000 1.218 14 F CB 0.585 39.681 39.000 0.160 0.000 1.215 14 F HN 0.308 8.725 8.300 0.195 0.000 0.570 15 E N 0.891 121.326 120.200 0.391 0.000 2.051 15 E HA -0.305 4.120 4.350 0.126 0.000 0.192 15 E C -0.232 176.439 176.600 0.118 0.000 0.991 15 E CA 2.995 59.509 56.400 0.189 0.000 0.799 15 E CB 0.275 30.048 29.700 0.123 0.000 0.748 15 E HN 0.491 9.158 8.360 0.511 0.000 0.449 16 K N -1.170 119.301 120.400 0.118 0.000 2.244 16 K HA 0.187 4.486 4.320 -0.034 0.000 0.260 16 K C -0.605 176.097 176.600 0.170 0.000 0.951 16 K CA -1.110 55.150 56.287 -0.044 0.000 0.826 16 K CB 1.348 33.554 32.500 -0.490 0.000 1.108 16 K HN -0.718 7.729 8.250 0.329 0.000 0.433 17 S N 1.740 117.495 115.700 0.092 0.000 2.370 17 S HA -0.335 4.221 4.470 0.143 0.000 0.226 17 S C -0.661 173.983 174.600 0.074 0.000 1.033 17 S CA 2.775 61.033 58.200 0.096 0.000 1.011 17 S CB 0.488 63.717 63.200 0.047 0.000 0.852 17 S HN 0.408 8.742 8.310 0.039 0.000 0.457 18 V N -0.186 119.750 119.914 0.037 0.000 2.340 18 V HA 0.156 4.490 4.120 0.006 -0.211 0.277 18 V C -1.093 175.010 176.094 0.015 0.000 1.017 18 V CA -1.231 61.075 62.300 0.010 0.000 0.820 18 V CB 0.567 32.367 31.823 -0.039 0.000 1.028 18 V HN -0.621 7.571 8.190 0.002 0.000 0.436 19 Y N 7.550 127.750 120.300 -0.167 0.000 2.754 19 Y HA -0.292 4.188 4.550 -0.116 0.000 0.349 19 Y C -1.174 174.633 175.900 -0.155 0.000 1.179 19 Y CA 0.841 58.849 58.100 -0.154 0.000 1.538 19 Y CB -0.403 37.947 38.460 -0.182 0.000 1.200 19 Y HN 0.633 9.091 8.280 0.296 0.000 0.522 20 E N 5.267 125.430 120.200 -0.062 0.000 2.133 20 E HA 0.590 5.112 4.350 -0.073 -0.216 0.274 20 E C -1.767 174.804 176.600 -0.049 0.000 0.930 20 E CA -1.332 55.028 56.400 -0.066 0.000 0.770 20 E CB 2.179 31.835 29.700 -0.074 0.000 1.104 20 E HN 0.042 8.325 8.360 -0.129 0.000 0.403 21 A N 6.047 128.847 122.820 -0.033 0.000 2.556 21 A HA 0.414 4.725 4.320 -0.015 0.000 0.294 21 A C -2.718 174.862 177.584 -0.005 0.000 1.091 21 A CA -1.396 50.635 52.037 -0.009 0.000 0.704 21 A CB 3.510 22.522 19.000 0.021 0.000 1.300 21 A HN 0.888 9.010 8.150 -0.047 0.000 0.406 22 D N 0.052 120.456 120.400 0.006 0.000 2.280 22 D HA 0.097 4.859 4.640 0.004 -0.119 0.236 22 D C -1.706 174.610 176.300 0.027 0.000 1.082 22 D CA -1.030 52.976 54.000 0.010 0.000 0.834 22 D CB 0.905 41.710 40.800 0.007 0.000 1.100 22 D HN 0.020 8.396 8.370 0.009 0.000 0.486 23 L N 3.332 124.574 121.223 0.031 0.000 2.305 23 L HA 0.285 4.655 4.340 0.049 0.000 0.284 23 L C -1.697 175.196 176.870 0.038 0.000 1.013 23 L CA -1.283 53.584 54.840 0.045 0.000 0.819 23 L CB 2.081 44.177 42.059 0.062 0.000 1.227 23 L HN 0.179 8.319 8.230 0.024 0.104 0.417 24 A N 6.738 129.580 122.820 0.037 0.000 2.438 24 A HA -0.033 4.423 4.320 0.026 -0.120 0.280 24 A C 0.380 177.984 177.584 0.034 0.000 1.160 24 A CA 0.013 52.069 52.037 0.031 0.000 0.821 24 A CB -0.351 18.665 19.000 0.028 0.000 1.101 24 A HN 0.867 9.041 8.150 0.040 0.000 0.515 25 E N 6.167 126.386 120.200 0.031 0.000 2.208 25 E HA -0.511 3.862 4.350 0.039 0.000 0.202 25 E C 0.309 176.929 176.600 0.033 0.000 1.014 25 E CA 3.142 59.562 56.400 0.033 0.000 0.819 25 E CB -0.284 29.432 29.700 0.027 0.000 0.735 25 E HN 0.270 8.535 8.360 0.027 0.111 0.469 26 N N -2.504 116.213 118.700 0.028 0.000 2.441 26 N HA -0.070 4.685 4.740 0.026 0.000 0.225 26 N C -1.316 174.212 175.510 0.029 0.000 1.208 26 N CA -0.013 53.053 53.050 0.026 0.000 0.847 26 N CB -0.187 38.312 38.487 0.021 0.000 1.121 26 N HN -0.112 8.246 8.380 0.026 0.038 0.479 27 S N 1.051 116.773 115.700 0.036 0.000 2.465 27 S HA -0.019 4.471 4.470 0.033 0.000 0.279 27 S C -0.830 173.793 174.600 0.039 0.000 1.201 27 S CA 0.815 59.038 58.200 0.038 0.000 1.053 27 S CB 0.580 63.808 63.200 0.047 0.000 0.953 27 S HN -0.344 7.860 8.310 0.039 0.130 0.488 28 A N 6.858 129.697 122.820 0.032 0.000 2.504 28 A HA 0.029 4.369 4.320 0.034 0.000 0.242 28 A C -0.668 176.937 177.584 0.034 0.000 1.100 28 A CA -0.966 51.090 52.037 0.030 0.000 0.786 28 A CB -0.843 18.168 19.000 0.020 0.000 1.050 28 A HN -0.153 8.013 8.150 0.027 0.000 0.512 29 P HA -0.088 4.413 4.420 0.039 -0.057 0.239 29 P C -1.190 176.101 177.300 -0.014 0.000 1.184 29 P CA 1.226 64.341 63.100 0.026 0.000 0.760 29 P CB 0.337 32.068 31.700 0.052 0.000 0.884 30 G N -4.535 104.263 108.800 -0.003 0.000 4.773 30 G HA2 0.137 4.288 3.960 -0.021 0.000 0.269 30 G HA3 0.137 4.084 3.960 -0.022 0.000 0.269 30 G C -1.244 173.655 174.900 -0.002 0.000 0.992 30 G CA -0.277 44.815 45.100 -0.014 0.000 0.775 30 G HN -0.077 8.102 8.290 0.009 0.116 0.471 31 T N 5.118 119.682 114.554 0.016 0.000 2.817 31 T HA 0.281 4.639 4.350 0.012 0.000 0.293 31 T C -2.168 172.562 174.700 0.051 0.000 0.964 31 T CA -2.252 59.864 62.100 0.027 0.000 1.085 31 T CB 0.547 69.436 68.868 0.035 0.000 0.921 31 T HN -0.599 7.654 8.240 0.022 0.000 0.502 32 P HA 0.021 4.527 4.420 0.144 0.000 0.271 32 P C -1.544 175.851 177.300 0.159 0.000 1.233 32 P CA 0.174 63.345 63.100 0.118 0.000 0.764 32 P CB 0.098 31.843 31.700 0.075 0.000 0.825 33 I N 2.205 122.887 120.570 0.187 0.000 2.522 33 I HA -0.044 4.203 4.170 0.128 0.000 0.240 33 I C -0.385 175.832 176.117 0.166 0.000 1.078 33 I CA 1.690 63.084 61.300 0.156 0.000 1.422 33 I CB 1.484 39.572 38.000 0.147 0.000 1.188 33 I HN 0.280 8.513 8.210 0.208 0.101 0.442 34 L N -7.950 113.372 121.223 0.165 0.000 2.933 34 L HA 0.480 4.872 4.340 0.086 0.000 0.271 34 L C -2.686 174.090 176.870 -0.158 0.000 1.071 34 L CA -0.790 54.084 54.840 0.057 0.000 0.938 34 L CB 1.905 44.003 42.059 0.065 0.000 1.534 34 L HN -0.560 7.779 8.230 0.181 0.000 0.396 35 Q N -0.802 118.744 119.800 -0.424 0.000 2.365 35 Q HA 0.354 4.238 4.340 -0.760 0.000 0.269 35 Q C -1.012 174.730 176.000 -0.430 0.000 1.061 35 Q CA -0.972 54.369 55.803 -0.770 0.000 0.816 35 Q CB 2.943 30.793 28.738 -1.481 0.000 1.325 35 Q HN -0.026 8.079 8.270 -0.275 0.000 0.446 36 L N 5.958 126.849 121.223 -0.553 0.000 2.264 36 L HA 0.253 4.313 4.340 -0.467 0.000 0.287 36 L C -0.945 175.791 176.870 -0.224 0.000 1.039 36 L CA -0.766 53.806 54.840 -0.447 0.000 0.829 36 L CB -0.304 41.473 42.059 -0.470 0.000 1.211 36 L HN 0.182 7.992 8.230 -0.701 0.000 0.427 37 R N 3.344 123.904 120.500 0.100 0.000 2.531 37 R HA 0.031 4.415 4.340 0.073 0.000 0.273 37 R C -0.688 175.766 176.300 0.256 0.000 1.070 37 R CA -1.250 54.944 56.100 0.158 0.000 1.112 37 R CB 1.570 31.951 30.300 0.135 0.000 1.049 37 R HN -0.443 7.965 8.270 0.230 0.000 0.508 38 A N 1.515 124.423 122.820 0.147 0.000 2.812 38 A HA 0.293 4.597 4.320 -0.208 -0.109 0.294 38 A C -1.318 176.239 177.584 -0.045 0.000 1.014 38 A CA -1.244 50.761 52.037 -0.055 0.000 1.024 38 A CB -0.126 18.796 19.000 -0.132 0.000 1.162 38 A HN 0.470 8.713 8.150 0.154 0.000 0.511 39 A N 0.112 122.938 122.820 0.009 0.000 2.600 39 A HA -0.237 4.091 4.320 0.013 0.000 0.253 39 A C -1.010 176.559 177.584 -0.025 0.000 0.997 39 A CA 0.628 52.668 52.037 0.005 0.000 0.820 39 A CB -0.019 18.994 19.000 0.022 0.000 0.888 39 A HN -0.017 8.164 8.150 0.051 0.000 0.508 40 D N 2.449 122.836 120.400 -0.023 0.000 2.398 40 D HA -0.024 4.589 4.640 -0.045 0.000 0.210 40 D C 0.118 176.407 176.300 -0.019 0.000 1.094 40 D CA -0.142 53.838 54.000 -0.032 0.000 0.839 40 D CB 1.008 41.785 40.800 -0.037 0.000 0.963 40 D HN 0.181 8.545 8.370 -0.011 0.000 0.506 41 L N -1.713 119.504 121.223 -0.009 0.000 4.001 41 L HA -0.232 4.108 4.340 -0.000 0.000 0.413 41 L C -1.159 175.708 176.870 -0.005 0.000 1.185 41 L CA 0.828 55.666 54.840 -0.005 0.000 0.963 41 L CB -1.029 41.026 42.059 -0.005 0.000 1.976 41 L HN -0.415 7.757 8.230 -0.005 0.054 0.939 42 D N -0.942 119.454 120.400 -0.006 0.000 2.538 42 D HA 0.064 4.701 4.640 -0.005 0.000 0.231 42 D C 0.588 176.888 176.300 -0.001 0.000 1.229 42 D CA -0.247 53.749 54.000 -0.005 0.000 0.828 42 D CB 0.528 41.322 40.800 -0.009 0.000 1.035 42 D HN -0.179 8.156 8.370 -0.006 0.031 0.495 43 V N -0.798 119.118 119.914 0.003 0.000 3.669 43 V HA -0.283 3.842 4.120 0.008 0.000 0.202 43 V C -1.375 174.724 176.094 0.008 0.000 0.483 43 V CA 0.830 63.134 62.300 0.006 0.000 1.003 43 V CB -0.071 31.755 31.823 0.006 0.000 1.111 43 V HN -0.413 7.705 8.190 0.002 0.073 1.168 44 G N -1.025 107.779 108.800 0.007 0.000 3.393 44 G HA2 -0.169 3.799 3.960 0.013 0.000 0.676 44 G HA3 -0.169 3.798 3.960 0.011 0.000 0.676 44 G C -2.268 172.634 174.900 0.003 0.000 1.224 44 G CA -0.629 44.476 45.100 0.009 0.000 1.109 44 G HN -0.288 7.969 8.290 0.005 0.036 0.519 45 V N -0.298 119.616 119.914 0.000 0.000 3.503 45 V HA 0.230 4.346 4.120 -0.008 0.000 0.294 45 V C -0.498 175.593 176.094 -0.004 0.000 1.102 45 V CA -2.455 59.841 62.300 -0.007 0.000 0.979 45 V CB 1.446 33.258 31.823 -0.019 0.000 1.240 45 V HN -0.407 7.785 8.190 0.004 0.000 0.444 46 N N 0.534 119.228 118.700 -0.010 0.000 2.362 46 N HA 0.008 4.747 4.740 -0.001 0.000 0.211 46 N C -1.174 174.331 175.510 -0.008 0.000 1.170 46 N CA -0.141 52.905 53.050 -0.007 0.000 0.828 46 N CB 0.062 38.543 38.487 -0.009 0.000 1.034 46 N HN 0.213 8.584 8.380 -0.015 0.000 0.475 47 G N -0.915 107.880 108.800 -0.008 0.000 2.359 47 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.298 47 G HA3 -0.251 3.712 3.960 0.005 0.000 0.298 47 G C -0.419 174.464 174.900 -0.027 0.000 1.030 47 G CA 0.696 45.792 45.100 -0.008 0.000 1.149 47 G HN -0.112 8.048 8.290 -0.007 0.125 0.512 48 Q N -1.939 117.832 119.800 -0.048 0.000 2.263 48 Q HA 0.183 4.491 4.340 -0.054 0.000 0.337 48 Q C -1.994 173.942 176.000 -0.107 0.000 0.906 48 Q CA -1.001 54.764 55.803 -0.063 0.000 1.124 48 Q CB 0.826 29.533 28.738 -0.051 0.000 1.255 48 Q HN 0.127 8.368 8.270 -0.048 0.000 0.435 49 I N -1.104 119.376 120.570 -0.151 0.000 2.500 49 I HA 0.767 5.036 4.170 -0.252 -0.250 0.286 49 I C -0.335 175.519 176.117 -0.439 0.000 1.063 49 I CA -1.903 59.230 61.300 -0.278 0.000 1.062 49 I CB 1.438 39.260 38.000 -0.297 0.000 1.223 49 I HN -0.484 7.586 8.210 -0.118 0.069 0.435 50 E N 5.031 124.973 120.200 -0.431 0.000 2.243 50 E HA 0.395 4.496 4.350 -0.415 0.000 0.260 50 E C -2.279 173.968 176.600 -0.588 0.000 0.985 50 E CA -3.178 52.970 56.400 -0.421 0.000 0.858 50 E CB 2.433 32.053 29.700 -0.132 0.000 1.210 50 E HN -0.248 7.922 8.360 -0.317 0.000 0.411 51 Y N -3.162 117.187 120.300 0.082 0.000 2.332 51 Y HA 0.648 5.468 4.550 0.162 -0.174 0.326 51 Y C -0.098 175.881 175.900 0.132 0.000 0.978 51 Y CA -1.521 56.656 58.100 0.127 0.000 1.205 51 Y CB 1.257 39.794 38.460 0.129 0.000 1.131 51 Y HN -0.237 8.112 8.280 0.114 0.000 0.462 52 V N -3.771 116.296 119.914 0.255 0.000 3.158 52 V HA 0.488 4.765 4.120 0.262 0.000 0.315 52 V C -1.826 174.462 176.094 0.324 0.000 1.148 52 V CA -3.326 59.123 62.300 0.248 0.000 1.042 52 V CB 3.767 35.678 31.823 0.148 0.000 1.101 52 V HN 0.346 8.674 8.190 0.229 0.000 0.448 53 F N 0.346 120.303 119.950 0.012 0.000 2.467 53 F HA 0.134 4.651 4.527 -0.017 0.000 0.362 53 F C 0.856 176.667 175.800 0.018 0.000 1.090 53 F CA 0.779 58.773 58.000 -0.011 0.000 1.202 53 F CB 0.011 38.977 39.000 -0.056 0.000 1.113 53 F HN 0.049 8.593 8.300 0.406 0.000 0.541 54 G N 4.754 113.600 108.800 0.076 0.000 2.682 54 G HA2 -0.008 4.006 3.960 0.089 0.000 0.221 54 G HA3 -0.008 3.979 3.960 0.044 0.000 0.221 54 G C -1.486 173.451 174.900 0.061 0.000 1.386 54 G CA 0.464 45.605 45.100 0.067 0.000 0.909 54 G HN 0.463 8.633 8.290 -0.045 0.092 0.558 55 A N 2.180 125.020 122.820 0.032 0.000 2.786 55 A HA 0.390 4.744 4.320 0.055 0.000 0.346 55 A C -1.994 175.621 177.584 0.052 0.000 1.265 55 A CA -1.128 50.935 52.037 0.043 0.000 0.858 55 A CB -0.661 18.357 19.000 0.030 0.000 1.118 55 A HN -0.487 7.668 8.150 0.009 0.000 0.482 56 A N 1.953 124.818 122.820 0.075 0.000 2.387 56 A HA 0.350 4.734 4.320 0.107 0.000 0.298 56 A C -0.888 176.766 177.584 0.117 0.000 1.165 56 A CA -1.103 50.992 52.037 0.096 0.000 0.814 56 A CB 1.587 20.620 19.000 0.055 0.000 1.357 56 A HN -0.136 8.074 8.150 0.100 0.000 0.443 57 T N -3.166 111.461 114.554 0.121 0.000 2.884 57 T HA 0.201 4.599 4.350 0.080 0.000 0.277 57 T C 0.731 175.488 174.700 0.095 0.000 0.976 57 T CA -1.589 60.568 62.100 0.095 0.000 0.956 57 T CB 1.941 70.859 68.868 0.084 0.000 1.113 57 T HN -0.126 8.193 8.240 0.132 0.000 0.554 58 E N -1.154 119.086 120.200 0.066 0.000 2.285 58 E HA -0.163 4.215 4.350 0.046 0.000 0.194 58 E C 1.336 177.966 176.600 0.050 0.000 0.997 58 E CA 2.782 59.212 56.400 0.049 0.000 0.845 58 E CB -0.504 29.217 29.700 0.034 0.000 0.782 58 E HN 0.572 8.967 8.360 0.058 0.000 0.491 59 S N -1.498 114.238 115.700 0.061 0.000 2.503 59 S HA 0.007 4.510 4.470 0.055 0.000 0.217 59 S C 1.596 176.245 174.600 0.082 0.000 0.999 59 S CA 1.462 59.700 58.200 0.063 0.000 0.914 59 S CB 0.277 63.511 63.200 0.057 0.000 0.782 59 S HN -0.663 7.652 8.310 0.064 0.034 0.520 60 V N 1.439 121.414 119.914 0.101 0.000 2.825 60 V HA -0.313 3.874 4.120 0.112 0.000 0.246 60 V C 0.953 177.137 176.094 0.150 0.000 1.068 60 V CA 2.849 65.222 62.300 0.121 0.000 1.088 60 V CB 0.033 31.934 31.823 0.130 0.000 0.733 60 V HN -0.507 7.585 8.190 0.102 0.159 0.468 61 R N -2.628 117.951 120.500 0.131 0.000 2.193 61 R HA -0.157 4.096 4.340 -0.144 0.000 0.213 61 R C 0.603 176.829 176.300 -0.123 0.000 1.055 61 R CA 2.543 58.605 56.100 -0.064 0.000 0.995 61 R CB -0.164 30.061 30.300 -0.126 0.000 0.893 61 R HN -0.737 7.602 8.270 0.116 0.000 0.459 62 R N -3.502 116.992 120.500 -0.011 0.000 2.282 62 R HA 0.025 4.350 4.340 -0.025 0.000 0.195 62 R C 0.639 176.998 176.300 0.098 0.000 0.909 62 R CA 1.287 57.406 56.100 0.032 0.000 1.039 62 R CB 0.083 30.431 30.300 0.079 0.000 1.015 62 R HN -0.589 7.661 8.270 0.032 0.038 0.513 63 L N -0.897 120.378 121.223 0.086 0.000 2.416 63 L HA 0.071 4.519 4.340 0.180 0.000 0.216 63 L C -2.012 174.893 176.870 0.058 0.000 1.098 63 L CA 0.859 55.765 54.840 0.110 0.000 0.840 63 L CB 1.762 43.886 42.059 0.108 0.000 0.981 63 L HN -0.653 7.516 8.230 0.071 0.104 0.462 64 L N -5.370 115.870 121.223 0.028 0.000 2.371 64 L HA 0.209 4.563 4.340 0.023 0.000 0.262 64 L C -1.611 175.243 176.870 -0.027 0.000 1.006 64 L CA -1.193 53.663 54.840 0.026 0.000 0.818 64 L CB 3.290 45.379 42.059 0.050 0.000 1.354 64 L HN -0.783 7.462 8.230 0.026 0.000 0.415 65 R N 0.886 121.375 120.500 -0.018 0.000 2.621 65 R HA 0.385 4.628 4.340 -0.161 0.000 0.292 65 R C -2.386 173.933 176.300 0.032 0.000 0.969 65 R CA -1.412 54.651 56.100 -0.062 0.000 0.887 65 R CB 3.686 33.938 30.300 -0.081 0.000 1.180 65 R HN 0.528 8.806 8.270 0.014 0.000 0.450 66 L N 5.233 126.475 121.223 0.032 0.000 2.381 66 L HA 0.642 5.229 4.340 0.136 -0.165 0.274 66 L C -1.747 175.182 176.870 0.099 0.000 0.988 66 L CA -1.182 53.736 54.840 0.131 0.000 0.824 66 L CB 3.521 45.760 42.059 0.301 0.000 1.263 66 L HN 0.342 8.518 8.230 -0.089 0.000 0.410 67 D N 6.300 126.779 120.400 0.131 0.000 2.312 67 D HA 0.168 4.864 4.640 0.093 0.000 0.252 67 D C -0.780 175.637 176.300 0.196 0.000 1.150 67 D CA 0.618 54.700 54.000 0.137 0.000 0.870 67 D CB 1.800 42.694 40.800 0.158 0.000 1.153 67 D HN 0.290 8.752 8.370 0.153 0.000 0.457 68 E N 4.244 124.549 120.200 0.175 0.000 2.318 68 E HA -0.187 4.482 4.350 0.337 -0.116 0.193 68 E C 0.664 177.391 176.600 0.213 0.000 0.998 68 E CA 2.224 58.755 56.400 0.218 0.000 0.859 68 E CB 0.506 30.279 29.700 0.122 0.000 0.812 68 E HN 0.404 8.834 8.360 0.117 0.000 0.492 69 T N -2.143 112.510 114.554 0.165 0.000 3.014 69 T HA -0.223 4.196 4.350 0.115 0.000 0.263 69 T C 0.627 175.445 174.700 0.195 0.000 1.078 69 T CA 2.944 65.128 62.100 0.141 0.000 1.135 69 T CB -0.590 68.335 68.868 0.094 0.000 0.895 69 T HN 0.209 8.501 8.240 0.142 0.033 0.480 70 S N -1.105 114.741 115.700 0.244 0.000 2.613 70 S HA 0.091 4.720 4.470 0.264 0.000 0.235 70 S C 0.804 175.543 174.600 0.232 0.000 1.073 70 S CA -0.179 58.191 58.200 0.284 0.000 0.899 70 S CB 2.308 65.713 63.200 0.340 0.000 0.818 70 S HN -0.627 7.798 8.310 0.232 0.024 0.484 71 G N 1.459 110.359 108.800 0.166 0.000 2.132 71 G HA2 -0.237 3.755 3.960 -0.135 0.000 0.234 71 G HA3 -0.237 2.908 3.960 -1.358 0.000 0.234 71 G C -1.218 173.448 174.900 -0.390 0.000 0.989 71 G CA -0.122 44.731 45.100 -0.411 0.000 0.676 71 G HN -0.203 8.129 8.290 0.253 0.110 0.522 72 W N 0.121 121.345 121.300 -0.127 0.000 2.316 72 W HA 0.117 4.713 4.660 -0.107 0.000 0.311 72 W C -1.467 175.027 176.519 -0.040 0.000 1.217 72 W CA 0.688 57.985 57.345 -0.080 0.000 1.199 72 W CB 1.041 30.480 29.460 -0.034 0.000 1.202 72 W HN -0.512 7.800 8.180 0.279 0.035 0.528 73 L N 6.051 127.387 121.223 0.188 0.000 2.272 73 L HA 0.556 5.106 4.340 0.149 -0.122 0.289 73 L C -1.635 175.358 176.870 0.205 0.000 1.032 73 L CA -0.879 54.055 54.840 0.156 0.000 0.810 73 L CB 1.932 44.043 42.059 0.088 0.000 1.205 73 L HN 0.877 9.172 8.230 0.108 0.000 0.422 74 S N 5.146 120.938 115.700 0.154 0.000 2.794 74 S HA 0.581 5.284 4.470 0.140 -0.149 0.299 74 S C -1.591 173.056 174.600 0.078 0.000 1.179 74 S CA -2.002 56.270 58.200 0.120 0.000 0.838 74 S CB 2.958 66.213 63.200 0.091 0.000 1.206 74 S HN 0.930 9.318 8.310 0.130 0.000 0.523 75 V N -1.531 118.416 119.914 0.055 0.000 2.904 75 V HA -0.059 4.090 4.120 0.048 0.000 0.305 75 V C -0.375 175.708 176.094 -0.018 0.000 1.067 75 V CA 0.790 63.111 62.300 0.035 0.000 1.044 75 V CB 0.579 32.429 31.823 0.045 0.000 1.050 75 V HN 0.431 8.539 8.190 0.055 0.115 0.475 76 L N 3.221 124.410 121.223 -0.057 0.000 2.694 76 L HA 0.531 4.881 4.340 -0.175 -0.115 0.228 76 L C -0.659 176.033 176.870 -0.297 0.000 1.048 76 L CA -0.488 54.233 54.840 -0.199 0.000 0.887 76 L CB 2.691 44.592 42.059 -0.264 0.000 1.265 76 L HN -0.005 8.215 8.230 -0.017 0.000 0.492 77 H N -2.094 116.982 119.070 0.010 0.000 2.821 77 H HA 0.298 4.857 4.556 0.006 0.000 0.373 77 H C -1.732 173.606 175.328 0.017 0.000 1.165 77 H CA -1.022 55.031 56.048 0.009 0.000 1.154 77 H CB 3.110 32.875 29.762 0.006 0.000 1.765 77 H HN -0.778 7.523 8.280 0.034 0.000 0.549 78 R N -0.489 120.112 120.500 0.168 0.000 2.705 78 R HA -0.226 4.161 4.340 0.077 0.000 0.264 78 R C 0.164 176.512 176.300 0.080 0.000 0.988 78 R CA 1.367 57.521 56.100 0.090 0.000 1.103 78 R CB 0.359 30.692 30.300 0.056 0.000 0.950 78 R HN 0.101 8.488 8.270 0.195 0.000 0.427 79 I N 0.719 121.326 120.570 0.061 0.000 2.436 79 I HA 0.049 4.255 4.170 0.062 0.000 0.289 79 I C -1.867 174.275 176.117 0.042 0.000 1.010 79 I CA -0.776 60.558 61.300 0.057 0.000 1.098 79 I CB 2.566 40.604 38.000 0.062 0.000 1.266 79 I HN 0.198 8.440 8.210 0.054 0.000 0.434 80 D N 7.803 128.225 120.400 0.036 0.000 2.460 80 D HA 0.203 4.858 4.640 0.025 0.000 0.232 80 D C 0.479 176.795 176.300 0.027 0.000 1.079 80 D CA -1.578 52.438 54.000 0.027 0.000 0.864 80 D CB 1.531 42.343 40.800 0.020 0.000 1.048 80 D HN 0.291 8.685 8.370 0.039 0.000 0.523 81 R N 6.735 127.250 120.500 0.025 0.000 2.204 81 R HA -0.381 4.165 4.340 0.027 -0.190 0.253 81 R C 1.270 177.581 176.300 0.019 0.000 1.172 81 R CA 2.925 59.039 56.100 0.023 0.000 0.994 81 R CB -0.198 30.113 30.300 0.019 0.000 0.874 81 R HN 0.545 8.829 8.270 0.025 0.000 0.462 82 E N -3.018 117.192 120.200 0.017 0.000 2.031 82 E HA -0.285 4.073 4.350 0.013 0.000 0.193 82 E C 1.827 178.437 176.600 0.016 0.000 0.994 82 E CA 2.391 58.800 56.400 0.014 0.000 0.800 82 E CB -0.131 29.576 29.700 0.012 0.000 0.752 82 E HN -0.612 7.931 8.360 0.017 -0.173 0.447 83 E N -2.611 117.601 120.200 0.019 0.000 2.204 83 E HA -0.188 4.172 4.350 0.017 0.000 0.194 83 E C 0.308 176.924 176.600 0.026 0.000 0.989 83 E CA 1.630 58.042 56.400 0.021 0.000 0.824 83 E CB 0.483 30.197 29.700 0.022 0.000 0.756 83 E HN -0.214 8.078 8.360 0.019 0.079 0.477 84 V N -8.422 111.509 119.914 0.028 0.000 2.752 84 V HA 0.388 4.524 4.120 0.028 0.000 0.302 84 V C -1.717 174.394 176.094 0.027 0.000 1.133 84 V CA -2.049 60.270 62.300 0.032 0.000 0.919 84 V CB 3.418 35.269 31.823 0.045 0.000 1.026 84 V HN -0.647 7.427 8.190 0.027 0.133 0.429 85 N N 3.022 121.734 118.700 0.020 0.000 2.405 85 N HA -0.129 4.621 4.740 0.016 0.000 0.175 85 N C -0.442 175.075 175.510 0.012 0.000 1.051 85 N CA 0.821 53.880 53.050 0.015 0.000 0.899 85 N CB 0.945 39.437 38.487 0.009 0.000 1.000 85 N HN 0.363 8.755 8.380 0.019 0.000 0.451 86 Q N -1.380 118.428 119.800 0.014 0.000 2.443 86 Q HA 0.129 4.589 4.340 0.007 -0.117 0.241 86 Q C -1.728 174.276 176.000 0.008 0.000 0.880 86 Q CA -0.196 55.609 55.803 0.004 0.000 0.974 86 Q CB 2.182 30.913 28.738 -0.011 0.000 1.482 86 Q HN -0.683 7.598 8.270 0.018 0.000 0.448 87 L N 5.800 127.034 121.223 0.017 0.000 2.399 87 L HA 0.251 4.627 4.340 0.060 0.000 0.266 87 L C -1.117 175.714 176.870 -0.064 0.000 1.114 87 L CA -0.291 54.575 54.840 0.043 0.000 0.804 87 L CB 1.317 43.466 42.059 0.150 0.000 1.146 87 L HN 0.043 8.285 8.230 0.020 0.000 0.451 88 R N 0.740 121.208 120.500 -0.053 0.000 2.549 88 R HA 0.434 4.695 4.340 -0.400 -0.161 0.291 88 R C -1.072 175.162 176.300 -0.110 0.000 1.164 88 R CA -0.523 55.459 56.100 -0.197 0.000 0.973 88 R CB 1.795 32.026 30.300 -0.115 0.000 1.210 88 R HN 0.200 8.507 8.270 0.062 0.000 0.422 89 F N 3.032 122.912 119.950 -0.115 0.000 2.790 89 F HA 0.661 5.114 4.527 -0.123 0.000 0.337 89 F C -2.375 173.303 175.800 -0.204 0.000 1.163 89 F CA -2.292 55.606 58.000 -0.169 0.000 0.997 89 F CB 1.673 40.517 39.000 -0.261 0.000 1.437 89 F HN -0.315 7.325 8.300 -1.099 0.000 0.512 90 T N 0.032 114.652 114.554 0.109 0.000 2.909 90 T HA 0.379 4.823 4.350 -0.095 -0.151 0.299 90 T C -1.268 173.392 174.700 -0.066 0.000 1.073 90 T CA -0.723 61.363 62.100 -0.024 0.000 0.999 90 T CB 3.336 72.183 68.868 -0.036 0.000 1.098 90 T HN -0.356 7.957 8.240 0.122 0.000 0.477 91 V N 0.332 120.170 119.914 -0.127 0.000 2.628 91 V HA 0.661 4.898 4.120 -0.082 -0.167 0.306 91 V C -2.053 174.059 176.094 0.030 0.000 1.045 91 V CA -2.543 59.698 62.300 -0.099 0.000 0.905 91 V CB 2.283 34.005 31.823 -0.169 0.000 0.997 91 V HN 0.047 8.120 8.190 -0.196 0.000 0.436 92 M N 3.505 123.191 119.600 0.144 0.000 2.537 92 M HA 0.751 5.627 4.480 0.236 -0.255 0.324 92 M C -1.474 174.978 176.300 0.253 0.000 1.187 92 M CA -1.415 54.005 55.300 0.200 0.000 0.993 92 M CB 4.459 37.132 32.600 0.121 0.000 1.666 92 M HN 0.688 8.955 8.290 0.137 0.106 0.461 93 A N 0.680 123.608 122.820 0.181 0.000 2.410 93 A HA 0.764 5.270 4.320 -0.047 -0.215 0.289 93 A C -1.154 176.376 177.584 -0.091 0.000 1.200 93 A CA -1.309 50.715 52.037 -0.021 0.000 0.751 93 A CB 2.172 21.023 19.000 -0.248 0.000 1.161 93 A HN 0.123 8.458 8.150 0.173 -0.081 0.459 94 R N 3.716 124.158 120.500 -0.097 0.000 2.459 94 R HA 0.079 4.385 4.340 -0.058 0.000 0.281 94 R C -0.973 175.258 176.300 -0.116 0.000 1.050 94 R CA 0.004 56.055 56.100 -0.081 0.000 1.055 94 R CB 1.247 31.517 30.300 -0.051 0.000 1.045 94 R HN 0.265 8.474 8.270 -0.102 0.000 0.495 95 D N 0.818 121.164 120.400 -0.089 0.000 3.018 95 D HA 0.272 5.120 4.640 -0.104 -0.270 0.198 95 D C -0.909 175.356 176.300 -0.060 0.000 1.474 95 D CA -0.063 53.884 54.000 -0.089 0.000 1.429 95 D CB 1.984 42.727 40.800 -0.095 0.000 1.289 95 D HN 0.216 8.546 8.370 -0.067 0.000 0.310 96 R N -1.380 119.092 120.500 -0.047 0.000 2.668 96 R HA 0.312 4.633 4.340 -0.032 0.000 0.272 96 R C -1.761 174.523 176.300 -0.026 0.000 1.019 96 R CA -0.686 55.394 56.100 -0.034 0.000 0.894 96 R CB 4.197 34.479 30.300 -0.031 0.000 1.228 96 R HN 0.058 8.298 8.270 -0.049 0.000 0.460 97 G N -0.676 108.112 108.800 -0.020 0.000 2.484 97 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.685 97 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.685 97 G C -2.907 171.986 174.900 -0.011 0.000 1.294 97 G CA -0.556 44.535 45.100 -0.014 0.000 0.879 97 G HN -0.002 8.276 8.290 -0.019 0.000 0.646 98 Q N -1.522 118.273 119.800 -0.008 0.000 2.616 98 Q HA 0.271 4.650 4.340 -0.005 -0.042 0.250 98 Q C -1.759 174.240 176.000 -0.003 0.000 0.991 98 Q CA -2.072 53.728 55.803 -0.005 0.000 0.707 98 Q CB 0.430 29.165 28.738 -0.005 0.000 1.247 98 Q HN -0.106 8.159 8.270 -0.007 0.000 0.491 99 P HA 0.309 4.728 4.420 -0.002 0.000 0.271 99 P C -2.370 174.928 177.300 -0.005 0.000 1.218 99 P CA -1.583 61.517 63.100 -0.001 0.000 0.780 99 P CB -0.564 31.138 31.700 0.003 0.000 0.901 100 P HA -0.152 4.369 4.420 -0.017 -0.111 0.271 100 P C -0.624 176.667 177.300 -0.015 0.000 1.218 100 P CA -0.777 62.313 63.100 -0.016 0.000 0.780 100 P CB 0.969 32.655 31.700 -0.023 0.000 0.901 101 K N 2.018 122.406 120.400 -0.020 0.000 2.161 101 K HA -0.201 4.115 4.320 -0.008 0.000 0.260 101 K C -0.428 176.160 176.600 -0.020 0.000 1.158 101 K CA 0.179 56.455 56.287 -0.017 0.000 1.172 101 K CB -1.654 30.832 32.500 -0.024 0.000 0.917 101 K HN 0.262 8.409 8.250 -0.023 0.089 0.410 102 T N 0.242 114.796 114.554 -0.001 0.000 2.771 102 T HA 0.072 4.677 4.350 -0.002 -0.255 0.291 102 T C -0.365 174.360 174.700 0.042 0.000 0.954 102 T CA -1.214 60.896 62.100 0.016 0.000 1.045 102 T CB 1.359 70.246 68.868 0.031 0.000 0.917 102 T HN -0.219 8.024 8.240 0.005 0.000 0.484 103 D N 5.401 125.841 120.400 0.066 0.000 2.193 103 D HA 0.152 4.851 4.640 0.098 0.000 0.244 103 D C -1.174 175.292 176.300 0.277 0.000 1.064 103 D CA -1.131 52.949 54.000 0.134 0.000 0.845 103 D CB 2.629 43.475 40.800 0.077 0.000 1.148 103 D HN -0.197 8.196 8.370 0.038 0.000 0.464 104 K N 3.864 124.380 120.400 0.193 0.000 2.130 104 K HA 0.559 5.179 4.320 0.130 -0.222 0.268 104 K C -0.960 175.690 176.600 0.085 0.000 0.983 104 K CA -0.961 55.402 56.287 0.128 0.000 0.893 104 K CB 1.878 34.413 32.500 0.059 0.000 1.066 104 K HN 0.314 8.648 8.250 0.141 0.000 0.450 105 A N 5.182 127.929 122.820 -0.122 0.000 2.446 105 A HA 0.405 4.764 4.320 -0.087 -0.091 0.282 105 A C -1.136 176.292 177.584 -0.260 0.000 1.102 105 A CA -0.937 50.940 52.037 -0.267 0.000 0.737 105 A CB 2.592 21.084 19.000 -0.847 0.000 1.212 105 A HN 0.305 8.365 8.150 -0.149 0.000 0.434 106 T N 6.824 121.290 114.554 -0.146 0.000 2.946 106 T HA -0.071 4.304 4.350 -0.184 -0.136 0.311 106 T C -0.956 173.610 174.700 -0.223 0.000 1.063 106 T CA 0.946 62.945 62.100 -0.169 0.000 1.139 106 T CB 0.649 69.448 68.868 -0.115 0.000 0.994 106 T HN -0.057 8.131 8.240 -0.086 0.000 0.547 107 V N 6.618 126.300 119.914 -0.388 0.000 2.398 107 V HA 0.290 4.454 4.120 -0.238 -0.187 0.282 107 V C -1.375 174.369 176.094 -0.584 0.000 1.014 107 V CA -1.128 60.881 62.300 -0.485 0.000 0.838 107 V CB 1.073 32.488 31.823 -0.680 0.000 1.018 107 V HN 0.389 8.309 8.190 -0.449 0.000 0.432 108 V N 8.157 127.887 119.914 -0.307 0.000 2.406 108 V HA 0.095 4.039 4.120 -0.294 0.000 0.272 108 V C -1.474 174.510 176.094 -0.182 0.000 1.043 108 V CA -0.952 61.203 62.300 -0.242 0.000 0.915 108 V CB 0.380 32.117 31.823 -0.144 0.000 0.988 108 V HN 0.539 8.521 8.190 -0.201 0.088 0.466 109 L N 7.436 128.559 121.223 -0.166 0.000 2.316 109 L HA 0.616 5.177 4.340 -0.053 -0.253 0.280 109 L C -1.208 175.642 176.870 -0.033 0.000 1.006 109 L CA -1.734 53.064 54.840 -0.070 0.000 0.836 109 L CB 1.278 43.326 42.059 -0.019 0.000 1.221 109 L HN -0.217 7.895 8.230 -0.197 0.000 0.418 110 N N 4.294 122.980 118.700 -0.022 0.000 2.401 110 N HA 0.024 4.755 4.740 -0.015 0.000 0.255 110 N C -0.689 174.824 175.510 0.005 0.000 1.110 110 N CA 0.048 53.091 53.050 -0.012 0.000 0.949 110 N CB 0.973 39.452 38.487 -0.014 0.000 1.110 110 N HN 0.206 8.571 8.380 -0.024 0.000 0.490 111 I N 6.922 127.499 120.570 0.011 0.000 2.577 111 I HA -0.158 4.223 4.170 0.028 -0.194 0.299 111 I C 0.154 176.280 176.117 0.016 0.000 1.157 111 I CA -0.651 60.661 61.300 0.021 0.000 1.418 111 I CB -3.115 34.900 38.000 0.025 0.000 1.467 111 I HN -0.238 7.977 8.210 0.007 0.000 0.624 112 K N 6.205 126.615 120.400 0.017 0.000 2.318 112 K HA -0.003 4.323 4.320 0.010 0.000 0.243 112 K C -1.353 175.256 176.600 0.015 0.000 1.047 112 K CA -1.656 54.639 56.287 0.013 0.000 0.937 112 K CB 1.395 33.903 32.500 0.013 0.000 1.225 112 K HN 0.218 8.375 8.250 0.020 0.105 0.506 113 D N -1.126 119.282 120.400 0.013 0.000 2.896 113 D HA 0.171 4.821 4.640 0.015 0.000 0.241 113 D C -0.720 175.587 176.300 0.012 0.000 1.188 113 D CA -1.811 52.197 54.000 0.013 0.000 0.879 113 D CB 2.487 43.293 40.800 0.011 0.000 1.553 113 D HN 0.159 8.535 8.370 0.011 0.000 0.515 114 E N 2.214 122.422 120.200 0.013 0.000 2.190 114 E HA -0.179 4.178 4.350 0.011 0.000 0.191 114 E C 1.208 177.814 176.600 0.010 0.000 0.978 114 E CA 1.720 58.127 56.400 0.012 0.000 0.839 114 E CB 0.476 30.184 29.700 0.013 0.000 0.787 114 E HN 0.262 8.631 8.360 0.015 0.000 0.473 115 N N 0.346 119.051 118.700 0.010 0.000 2.396 115 N HA -0.214 4.530 4.740 0.008 0.000 0.180 115 N C -0.001 175.513 175.510 0.007 0.000 1.028 115 N CA 1.941 54.996 53.050 0.008 0.000 0.893 115 N CB 0.250 38.742 38.487 0.008 0.000 0.967 115 N HN -0.388 8.228 8.380 0.011 -0.229 0.440 116 D N -2.256 118.148 120.400 0.007 0.000 2.538 116 D HA -0.072 4.571 4.640 0.005 0.000 0.234 116 D C -1.041 175.262 176.300 0.005 0.000 1.191 116 D CA -1.261 52.743 54.000 0.006 0.000 0.828 116 D CB -1.498 39.306 40.800 0.006 0.000 0.981 116 D HN -0.201 8.271 8.370 0.008 -0.097 0.490 117 N N -0.626 118.077 118.700 0.006 0.000 2.430 117 N HA -0.128 4.615 4.740 0.005 0.000 0.265 117 N C 0.338 175.850 175.510 0.004 0.000 1.100 117 N CA -0.009 53.044 53.050 0.005 0.000 0.961 117 N CB 0.526 39.017 38.487 0.006 0.000 1.075 117 N HN -0.738 7.537 8.380 0.006 0.108 0.478 118 V N 3.544 123.460 119.914 0.003 0.000 2.720 118 V HA -0.045 4.077 4.120 0.003 0.000 0.307 118 V C -0.111 175.985 176.094 0.003 0.000 1.071 118 V CA -1.679 60.623 62.300 0.003 0.000 1.199 118 V CB -0.058 31.766 31.823 0.002 0.000 0.900 118 V HN 0.268 8.460 8.190 0.003 0.000 0.494 119 P HA 0.000 4.422 4.420 0.003 0.000 0.216 119 P CA 0.000 63.102 63.100 0.002 0.000 0.800 119 P CB 0.000 31.701 31.700 0.002 0.000 0.726