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 2b98_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGLRQGFEDA DATA SEQUENCE GP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.573 174.700 -0.212 0.000 1.109 2 T CA 0.000 61.844 62.100 -0.427 0.000 1.349 2 T CB 0.000 68.723 68.868 -0.242 0.000 0.612 3 K N 0.147 120.516 120.400 -0.052 0.000 2.097 3 K HA 0.051 4.360 4.320 -0.019 0.000 0.205 3 K C 0.685 177.304 176.600 0.032 0.000 1.050 3 K CA 1.007 57.316 56.287 0.037 0.000 0.938 3 K CB -0.081 32.438 32.500 0.032 0.000 0.718 3 K HN 0.520 8.770 8.250 -0.000 0.000 0.442 4 K N 0.996 121.393 120.400 -0.006 0.000 2.345 4 K HA 0.304 4.613 4.320 -0.019 0.000 0.255 4 K C -1.491 175.105 176.600 -0.005 0.000 0.934 4 K CA -0.409 55.880 56.287 0.003 0.000 0.801 4 K CB 1.991 34.491 32.500 0.000 0.000 1.137 4 K HN -0.271 7.979 8.250 -0.000 0.000 0.424 5 V N 2.323 122.243 119.914 0.010 0.000 2.604 5 V HA 0.584 4.692 4.120 -0.019 0.000 0.305 5 V C 0.211 176.312 176.094 0.010 0.000 1.043 5 V CA -0.919 61.386 62.300 0.009 0.000 0.888 5 V CB 1.811 33.647 31.823 0.023 0.000 0.995 5 V HN 0.911 9.101 8.190 -0.000 0.000 0.429 6 G N 3.464 112.267 108.800 0.006 0.000 2.371 6 G HA2 0.730 4.679 3.960 -0.019 0.000 0.326 6 G HA3 0.730 4.679 3.960 -0.019 0.000 0.326 6 G C -1.200 173.705 174.900 0.009 0.000 1.127 6 G CA -0.419 44.685 45.100 0.007 0.000 0.885 6 G HN 0.539 8.829 8.290 -0.000 0.000 0.477 7 I N 1.594 122.171 120.570 0.011 0.000 2.439 7 I HA 0.295 4.453 4.170 -0.019 0.000 0.285 7 I C -0.443 175.684 176.117 0.017 0.000 1.021 7 I CA -0.594 60.715 61.300 0.014 0.000 1.091 7 I CB 2.389 40.399 38.000 0.016 0.000 1.242 7 I HN 0.176 8.386 8.210 -0.000 0.000 0.439 8 V N 5.868 125.794 119.914 0.020 0.000 2.409 8 V HA 0.596 4.704 4.120 -0.019 0.000 0.291 8 V C -0.626 175.490 176.094 0.037 0.000 1.020 8 V CA -0.532 61.783 62.300 0.025 0.000 0.848 8 V CB 1.394 33.231 31.823 0.023 0.000 0.990 8 V HN 0.795 8.985 8.190 -0.000 0.000 0.430 9 D N 2.710 123.130 120.400 0.033 0.000 2.758 9 D HA 0.744 5.373 4.640 -0.019 0.000 0.279 9 D C -0.190 176.130 176.300 0.033 0.000 1.111 9 D CA -0.472 53.551 54.000 0.038 0.000 1.109 9 D CB 1.875 42.697 40.800 0.035 0.000 1.428 9 D HN 0.574 8.944 8.370 -0.000 0.000 0.586 10 T N -4.969 109.609 114.554 0.040 0.000 2.887 10 T HA 0.527 4.865 4.350 -0.019 0.000 0.292 10 T C 0.889 175.625 174.700 0.059 0.000 1.087 10 T CA -0.074 62.056 62.100 0.049 0.000 1.009 10 T CB 1.261 70.163 68.868 0.058 0.000 1.203 10 T HN 0.549 8.789 8.240 -0.000 0.000 0.518 11 T N -1.297 113.299 114.554 0.070 0.000 3.035 11 T HA 0.080 4.418 4.350 -0.019 0.000 0.259 11 T C 1.549 176.290 174.700 0.068 0.000 1.078 11 T CA 0.168 62.300 62.100 0.054 0.000 1.132 11 T CB -0.691 68.202 68.868 0.043 0.000 0.900 11 T HN 0.503 8.743 8.240 -0.000 0.000 0.480 12 F N 3.314 123.243 119.950 -0.035 0.000 2.095 12 F HA 0.272 4.791 4.527 -0.013 0.000 0.298 12 F C 1.570 177.343 175.800 -0.045 0.000 1.104 12 F CA 0.325 58.298 58.000 -0.044 0.000 1.232 12 F CB -0.792 38.170 39.000 -0.063 0.000 0.987 12 F HN 0.283 8.583 8.300 -0.000 0.000 0.475 13 A N 0.818 123.742 122.820 0.173 0.000 2.555 13 A HA 0.035 4.343 4.320 -0.019 0.000 0.233 13 A C 1.185 178.748 177.584 -0.034 0.000 1.060 13 A CA 0.059 52.142 52.037 0.076 0.000 0.759 13 A CB 0.117 19.161 19.000 0.073 0.000 0.995 13 A HN 0.552 8.702 8.150 -0.000 0.000 0.506 14 R N 0.466 120.942 120.500 -0.040 0.000 2.362 14 R HA 0.215 4.543 4.340 -0.019 0.000 0.227 14 R C -0.796 175.496 176.300 -0.013 0.000 0.905 14 R CA 0.232 56.300 56.100 -0.054 0.000 1.067 14 R CB 0.343 30.602 30.300 -0.069 0.000 1.078 14 R HN 0.473 8.743 8.270 -0.000 0.000 0.516 15 V N 1.448 121.366 119.914 0.007 0.000 2.638 15 V HA 0.087 4.195 4.120 -0.019 0.000 0.306 15 V C -0.721 175.384 176.094 0.018 0.000 1.052 15 V CA -1.291 61.020 62.300 0.018 0.000 0.885 15 V CB 2.338 34.180 31.823 0.031 0.000 0.999 15 V HN -0.016 8.174 8.190 -0.000 0.000 0.424 16 D N 4.155 124.564 120.400 0.014 0.000 2.342 16 D HA 0.186 4.815 4.640 -0.019 0.000 0.260 16 D C 0.685 176.994 176.300 0.014 0.000 1.278 16 D CA 0.387 54.395 54.000 0.014 0.000 0.910 16 D CB 1.045 41.851 40.800 0.010 0.000 1.079 16 D HN 0.507 8.877 8.370 -0.000 0.000 0.496 17 M N 2.925 122.537 119.600 0.020 0.000 2.501 17 M HA 0.101 4.569 4.480 -0.019 0.000 0.261 17 M C 1.903 178.213 176.300 0.016 0.000 1.129 17 M CA 0.201 55.513 55.300 0.019 0.000 1.126 17 M CB 0.281 32.901 32.600 0.035 0.000 1.359 17 M HN 0.517 8.807 8.290 -0.000 0.000 0.471 18 A N 0.023 122.853 122.820 0.018 0.000 1.930 18 A HA -0.102 4.207 4.320 -0.019 0.000 0.217 18 A C 2.218 179.807 177.584 0.009 0.000 1.175 18 A CA 1.906 53.952 52.037 0.016 0.000 0.627 18 A CB -0.618 18.392 19.000 0.017 0.000 0.815 18 A HN 0.400 8.550 8.150 -0.000 0.000 0.443 19 S N 0.511 116.215 115.700 0.006 0.000 2.368 19 S HA -0.151 4.308 4.470 -0.019 0.000 0.225 19 S C 1.823 176.420 174.600 -0.005 0.000 1.030 19 S CA 1.564 59.765 58.200 0.001 0.000 0.999 19 S CB -0.466 62.735 63.200 0.001 0.000 0.844 19 S HN 0.657 8.967 8.310 -0.000 0.000 0.459 20 I N 1.595 122.160 120.570 -0.009 0.000 2.394 20 I HA 0.008 4.166 4.170 -0.019 0.000 0.251 20 I C 2.443 178.549 176.117 -0.018 0.000 1.136 20 I CA 1.194 62.482 61.300 -0.020 0.000 1.425 20 I CB -2.090 35.890 38.000 -0.034 0.000 1.079 20 I HN 0.181 8.391 8.210 -0.000 0.000 0.425 21 A N 1.997 124.814 122.820 -0.006 0.000 1.897 21 A HA -0.055 4.254 4.320 -0.019 0.000 0.215 21 A C 2.263 179.849 177.584 0.004 0.000 1.181 21 A CA 1.097 53.136 52.037 0.003 0.000 0.620 21 A CB -0.514 18.496 19.000 0.018 0.000 0.821 21 A HN 0.275 8.425 8.150 -0.000 0.000 0.443 22 I N 0.338 120.910 120.570 0.005 0.000 2.163 22 I HA -0.229 3.929 4.170 -0.019 0.000 0.243 22 I C 2.318 178.434 176.117 -0.002 0.000 1.085 22 I CA 1.774 63.077 61.300 0.006 0.000 1.347 22 I CB -1.283 36.721 38.000 0.006 0.000 1.044 22 I HN 0.381 8.591 8.210 -0.000 0.000 0.408 23 K N 0.777 121.171 120.400 -0.011 0.000 2.057 23 K HA -0.248 4.061 4.320 -0.019 0.000 0.207 23 K C 2.176 178.756 176.600 -0.032 0.000 1.049 23 K CA 1.560 57.836 56.287 -0.020 0.000 0.931 23 K CB 0.026 32.513 32.500 -0.022 0.000 0.714 23 K HN -0.025 8.225 8.250 -0.000 0.000 0.440 24 K N 0.765 121.144 120.400 -0.036 0.000 2.032 24 K HA -0.137 4.171 4.320 -0.019 0.000 0.209 24 K C 1.941 178.506 176.600 -0.058 0.000 1.048 24 K CA 1.096 57.350 56.287 -0.056 0.000 0.927 24 K CB -0.339 32.130 32.500 -0.052 0.000 0.712 24 K HN 0.011 8.261 8.250 -0.000 0.000 0.441 25 L N 1.268 122.479 121.223 -0.019 0.000 2.017 25 L HA -0.134 4.194 4.340 -0.019 0.000 0.208 25 L C 1.944 178.818 176.870 0.007 0.000 1.073 25 L CA 1.859 56.709 54.840 0.016 0.000 0.745 25 L CB -0.710 41.376 42.059 0.045 0.000 0.894 25 L HN 0.188 8.418 8.230 -0.000 0.000 0.432 26 K N -0.860 119.536 120.400 -0.005 0.000 2.148 26 K HA -0.192 4.116 4.320 -0.019 0.000 0.204 26 K C 1.990 178.563 176.600 -0.044 0.000 1.050 26 K CA 1.079 57.358 56.287 -0.013 0.000 0.942 26 K CB -0.094 32.401 32.500 -0.009 0.000 0.724 26 K HN 0.362 8.612 8.250 -0.000 0.000 0.446 27 E N 1.214 121.375 120.200 -0.064 0.000 2.051 27 E HA -0.181 4.157 4.350 -0.019 0.000 0.192 27 E C 1.961 178.473 176.600 -0.147 0.000 0.991 27 E CA 0.991 57.335 56.400 -0.093 0.000 0.799 27 E CB 0.070 29.714 29.700 -0.093 0.000 0.748 27 E HN 0.242 8.602 8.360 -0.000 0.000 0.449 28 L N -0.380 120.723 121.223 -0.200 0.000 2.131 28 L HA -0.004 4.324 4.340 -0.019 0.000 0.206 28 L C 1.382 178.102 176.870 -0.250 0.000 1.087 28 L CA 0.527 55.148 54.840 -0.365 0.000 0.767 28 L CB 0.261 41.934 42.059 -0.644 0.000 0.917 28 L HN -0.057 8.173 8.230 -0.000 0.000 0.441 29 S N -1.156 114.479 115.700 -0.107 0.000 2.383 29 S HA 0.329 4.787 4.470 -0.019 0.000 0.196 29 S C -2.025 172.555 174.600 -0.034 0.000 1.364 29 S CA -1.239 56.908 58.200 -0.088 0.000 1.212 29 S CB 0.884 64.040 63.200 -0.073 0.000 1.171 29 S HN -0.174 8.136 8.310 -0.000 0.000 0.456 30 P HA -0.037 4.383 4.420 -0.000 0.000 0.217 30 P C 0.426 177.724 177.300 -0.003 0.000 1.148 30 P CA 1.196 64.280 63.100 -0.027 0.000 0.828 30 P CB 0.039 31.718 31.700 -0.035 0.000 0.783 31 N N -1.459 117.244 118.700 0.005 0.000 2.336 31 N HA 0.098 4.827 4.740 -0.019 0.000 0.189 31 N C 0.537 176.079 175.510 0.053 0.000 1.113 31 N CA -0.187 52.877 53.050 0.024 0.000 0.858 31 N CB -0.378 38.122 38.487 0.022 0.000 0.970 31 N HN 0.167 8.547 8.380 -0.000 0.000 0.471 32 I N 1.533 122.148 120.570 0.075 0.000 2.775 32 I HA -0.130 4.029 4.170 -0.019 0.000 0.290 32 I C -0.008 176.152 176.117 0.071 0.000 1.203 32 I CA 0.205 61.573 61.300 0.112 0.000 1.433 32 I CB 0.448 38.542 38.000 0.158 0.000 1.354 32 I HN 0.035 8.245 8.210 -0.000 0.000 0.579 33 K N 7.986 128.425 120.400 0.065 0.000 2.249 33 K HA 0.466 4.774 4.320 -0.019 0.000 0.280 33 K C -0.827 175.795 176.600 0.037 0.000 1.033 33 K CA -0.501 55.811 56.287 0.041 0.000 0.946 33 K CB 1.294 33.813 32.500 0.032 0.000 1.005 33 K HN 0.412 8.662 8.250 -0.000 0.000 0.469 34 I N 3.900 124.486 120.570 0.028 0.000 2.545 34 I HA 0.407 4.565 4.170 -0.019 0.000 0.292 34 I C -0.530 175.596 176.117 0.017 0.000 1.040 34 I CA -0.823 60.491 61.300 0.023 0.000 1.068 34 I CB 1.709 39.723 38.000 0.023 0.000 1.251 34 I HN 0.493 8.703 8.210 -0.000 0.000 0.424 35 I N 5.353 125.931 120.570 0.014 0.000 2.582 35 I HA 0.441 4.600 4.170 -0.019 0.000 0.292 35 I C -0.144 175.979 176.117 0.011 0.000 1.066 35 I CA -0.595 60.712 61.300 0.011 0.000 1.053 35 I CB 2.391 40.396 38.000 0.008 0.000 1.241 35 I HN 0.465 8.675 8.210 -0.000 0.000 0.421 36 R N 4.085 124.591 120.500 0.010 0.000 2.599 36 R HA 0.600 4.929 4.340 -0.019 0.000 0.295 36 R C -0.774 175.532 176.300 0.010 0.000 0.963 36 R CA -0.892 55.215 56.100 0.011 0.000 0.883 36 R CB 3.063 33.370 30.300 0.011 0.000 1.171 36 R HN 0.474 8.744 8.270 -0.000 0.000 0.450 37 K N 1.301 121.707 120.400 0.011 0.000 2.468 37 K HA 0.369 4.678 4.320 -0.019 0.000 0.252 37 K C -1.377 175.232 176.600 0.013 0.000 0.932 37 K CA -0.439 55.855 56.287 0.010 0.000 0.794 37 K CB 2.282 34.787 32.500 0.008 0.000 1.241 37 K HN 0.440 8.690 8.250 -0.000 0.000 0.428 38 T N 2.696 117.258 114.554 0.013 0.000 2.797 38 T HA 0.427 4.766 4.350 -0.019 0.000 0.279 38 T C -0.553 174.156 174.700 0.015 0.000 0.991 38 T CA -0.724 61.386 62.100 0.016 0.000 0.979 38 T CB 1.195 70.073 68.868 0.017 0.000 0.943 38 T HN 0.424 8.664 8.240 -0.000 0.000 0.444 39 V N 2.050 121.973 119.914 0.016 0.000 3.103 39 V HA 0.622 4.731 4.120 -0.019 0.000 0.318 39 V C -2.326 173.779 176.094 0.019 0.000 1.114 39 V CA -2.563 59.744 62.300 0.012 0.000 1.020 39 V CB 1.573 33.398 31.823 0.003 0.000 1.085 39 V HN 0.425 8.615 8.190 -0.000 0.000 0.446 40 P HA 0.155 4.575 4.420 -0.000 0.000 0.214 40 P C 0.637 177.966 177.300 0.049 0.000 1.162 40 P CA 1.821 64.944 63.100 0.039 0.000 0.879 40 P CB -0.004 31.712 31.700 0.028 0.000 0.786 41 G N -2.011 106.778 108.800 -0.019 0.000 3.042 41 G HA2 0.374 4.322 3.960 -0.019 0.000 0.278 41 G HA3 0.374 4.322 3.960 -0.019 0.000 0.278 41 G C 0.194 175.000 174.900 -0.158 0.000 1.371 41 G CA -0.565 44.462 45.100 -0.121 0.000 1.009 41 G HN 0.054 8.344 8.290 -0.000 0.000 0.523 42 I N -0.480 119.915 120.570 -0.291 0.000 2.546 42 I HA -0.010 4.148 4.170 -0.019 0.000 0.255 42 I C 2.328 178.346 176.117 -0.164 0.000 1.163 42 I CA 0.793 61.925 61.300 -0.279 0.000 1.457 42 I CB 0.121 37.819 38.000 -0.504 0.000 1.092 42 I HN 0.405 8.615 8.210 -0.000 0.000 0.434 43 K N 0.254 120.558 120.400 -0.160 0.000 2.439 43 K HA -0.089 4.220 4.320 -0.019 0.000 0.197 43 K C 0.723 177.289 176.600 -0.058 0.000 1.041 43 K CA 0.714 56.944 56.287 -0.095 0.000 0.970 43 K CB 0.016 32.457 32.500 -0.099 0.000 0.773 43 K HN 0.405 8.655 8.250 -0.000 0.000 0.479 44 D N 0.725 121.091 120.400 -0.057 0.000 2.350 44 D HA 0.012 4.640 4.640 -0.019 0.000 0.213 44 D C 1.772 178.064 176.300 -0.014 0.000 1.031 44 D CA 0.241 54.223 54.000 -0.031 0.000 0.861 44 D CB 0.261 41.045 40.800 -0.027 0.000 0.926 44 D HN 0.137 8.507 8.370 -0.000 0.000 0.520 45 L N 1.016 122.235 121.223 -0.005 0.000 1.994 45 L HA -0.103 4.226 4.340 -0.019 0.000 0.208 45 L C -0.370 176.513 176.870 0.022 0.000 1.071 45 L CA 1.434 56.289 54.840 0.024 0.000 0.745 45 L CB -1.615 40.488 42.059 0.073 0.000 0.892 45 L HN -0.016 8.214 8.230 -0.000 0.000 0.431 46 P HA -0.172 4.248 4.420 -0.000 0.000 0.216 46 P C 1.862 179.159 177.300 -0.005 0.000 1.157 46 P CA 1.420 64.523 63.100 0.004 0.000 0.880 46 P CB 0.018 31.716 31.700 -0.004 0.000 0.791 47 V N -0.362 119.547 119.914 -0.007 0.000 2.453 47 V HA -0.164 3.945 4.120 -0.019 0.000 0.247 47 V C 2.466 178.556 176.094 -0.006 0.000 1.048 47 V CA 1.924 64.219 62.300 -0.009 0.000 1.049 47 V CB -1.828 29.989 31.823 -0.010 0.000 0.672 47 V HN 0.088 8.278 8.190 -0.000 0.000 0.457 48 A N -0.607 122.211 122.820 -0.003 0.000 1.902 48 A HA -0.262 4.046 4.320 -0.019 0.000 0.217 48 A C 2.393 179.977 177.584 0.000 0.000 1.181 48 A CA 2.277 54.314 52.037 -0.000 0.000 0.623 48 A CB -1.196 17.806 19.000 0.004 0.000 0.818 48 A HN 0.572 8.722 8.150 -0.000 0.000 0.443 49 C N -0.902 118.399 119.300 0.001 0.000 2.413 49 C HA -0.103 4.345 4.460 -0.019 0.000 0.276 49 C C 2.725 177.710 174.990 -0.009 0.000 1.236 49 C CA 1.502 60.518 59.018 -0.002 0.000 1.735 49 C CB -1.015 26.724 27.740 -0.002 0.000 2.031 49 C HN 0.722 8.952 8.230 -0.000 0.000 0.474 50 K N 0.785 121.179 120.400 -0.011 0.000 2.057 50 K HA -0.156 4.152 4.320 -0.019 0.000 0.207 50 K C 2.054 178.647 176.600 -0.013 0.000 1.049 50 K CA 1.402 57.680 56.287 -0.015 0.000 0.931 50 K CB -0.088 32.402 32.500 -0.017 0.000 0.714 50 K HN 0.458 8.708 8.250 -0.000 0.000 0.440 51 K N 0.247 120.641 120.400 -0.010 0.000 2.097 51 K HA -0.156 4.153 4.320 -0.019 0.000 0.206 51 K C 2.007 178.603 176.600 -0.007 0.000 1.049 51 K CA 1.105 57.388 56.287 -0.008 0.000 0.933 51 K CB -0.106 32.391 32.500 -0.006 0.000 0.717 51 K HN 0.028 8.278 8.250 -0.000 0.000 0.442 52 L N 0.888 122.108 121.223 -0.006 0.000 2.083 52 L HA -0.135 4.193 4.340 -0.019 0.000 0.209 52 L C 2.010 178.876 176.870 -0.007 0.000 1.083 52 L CA 1.490 56.328 54.840 -0.004 0.000 0.752 52 L CB -0.347 41.711 42.059 -0.002 0.000 0.899 52 L HN 0.144 8.374 8.230 -0.000 0.000 0.433 53 L N -1.421 119.796 121.223 -0.011 0.000 2.109 53 L HA -0.164 4.164 4.340 -0.019 0.000 0.207 53 L C 2.253 179.114 176.870 -0.015 0.000 1.086 53 L CA 1.197 56.029 54.840 -0.014 0.000 0.760 53 L CB -0.322 41.726 42.059 -0.019 0.000 0.910 53 L HN 0.321 8.551 8.230 -0.000 0.000 0.437 54 E N -0.614 119.578 120.200 -0.014 0.000 2.251 54 E HA -0.058 4.280 4.350 -0.019 0.000 0.194 54 E C 1.390 177.984 176.600 -0.011 0.000 0.964 54 E CA 0.482 56.874 56.400 -0.014 0.000 0.868 54 E CB 0.367 30.058 29.700 -0.015 0.000 0.828 54 E HN 0.506 8.866 8.360 -0.000 0.000 0.481 55 E N 0.014 120.209 120.200 -0.009 0.000 2.490 55 E HA 0.034 4.373 4.350 -0.019 0.000 0.209 55 E C 0.746 177.343 176.600 -0.005 0.000 0.971 55 E CA 0.138 56.534 56.400 -0.007 0.000 0.988 55 E CB 0.706 30.402 29.700 -0.006 0.000 1.029 55 E HN -0.021 8.339 8.360 -0.000 0.000 0.496 56 E N -0.139 120.058 120.200 -0.005 0.000 2.583 56 E HA 0.133 4.472 4.350 -0.019 0.000 0.213 56 E C 0.735 177.333 176.600 -0.004 0.000 0.989 56 E CA 0.214 56.612 56.400 -0.003 0.000 0.991 56 E CB 1.093 30.792 29.700 -0.001 0.000 1.040 56 E HN 0.267 8.627 8.360 -0.000 0.000 0.481 57 G N 1.854 110.650 108.800 -0.007 0.000 2.305 57 G HA2 -0.330 3.619 3.960 -0.019 0.000 0.287 57 G HA3 -0.330 3.619 3.960 -0.019 0.000 0.287 57 G C 0.453 175.347 174.900 -0.010 0.000 1.036 57 G CA 0.459 45.554 45.100 -0.009 0.000 0.887 57 G HN 0.316 8.606 8.290 -0.000 0.000 0.505 58 C N 0.493 119.787 119.300 -0.010 0.000 2.593 58 C HA 0.269 4.717 4.460 -0.019 0.000 0.409 58 C C 1.750 176.728 174.990 -0.018 0.000 1.304 58 C CA -0.177 58.835 59.018 -0.011 0.000 2.007 58 C CB 0.629 28.365 27.740 -0.007 0.000 2.614 58 C HN 0.594 8.824 8.230 -0.000 0.000 0.585 59 D N 0.871 121.254 120.400 -0.027 0.000 2.234 59 D HA 0.095 4.724 4.640 -0.019 0.000 0.205 59 D C 0.400 176.686 176.300 -0.025 0.000 0.962 59 D CA 1.344 55.322 54.000 -0.038 0.000 0.855 59 D CB 0.522 41.280 40.800 -0.070 0.000 0.951 59 D HN 0.580 8.950 8.370 -0.000 0.000 0.500 60 I N -0.125 120.434 120.570 -0.018 0.000 3.004 60 I HA 0.186 4.345 4.170 -0.019 0.000 0.305 60 I C -1.849 174.268 176.117 -0.000 0.000 1.312 60 I CA -0.730 60.571 61.300 0.001 0.000 0.992 60 I CB 2.672 40.669 38.000 -0.005 0.000 1.282 60 I HN -0.398 7.812 8.210 -0.000 0.000 0.449 61 V N 5.572 125.488 119.914 0.004 0.000 2.789 61 V HA 0.504 4.612 4.120 -0.019 0.000 0.311 61 V C -0.492 175.595 176.094 -0.012 0.000 1.073 61 V CA -0.612 61.686 62.300 -0.003 0.000 0.921 61 V CB 2.057 33.877 31.823 -0.005 0.000 1.009 61 V HN 0.596 8.786 8.190 -0.000 0.000 0.426 62 M N 3.509 123.102 119.600 -0.011 0.000 2.129 62 M HA 0.661 5.129 4.480 -0.019 0.000 0.348 62 M C -0.118 176.174 176.300 -0.013 0.000 1.116 62 M CA -0.420 54.865 55.300 -0.026 0.000 1.022 62 M CB 1.707 34.300 32.600 -0.010 0.000 1.599 62 M HN 0.735 9.025 8.290 -0.000 0.000 0.449 63 A N 6.032 128.834 122.820 -0.029 0.000 2.253 63 A HA 0.722 5.030 4.320 -0.019 0.000 0.316 63 A C -0.705 176.938 177.584 0.097 0.000 1.327 63 A CA -0.655 51.400 52.037 0.030 0.000 0.917 63 A CB 0.121 19.132 19.000 0.019 0.000 1.162 63 A HN 0.904 9.054 8.150 -0.000 0.000 0.535 64 L N 2.789 124.085 121.223 0.121 0.000 2.287 64 L HA 0.820 5.148 4.340 -0.019 0.000 0.287 64 L C 0.553 177.515 176.870 0.154 0.000 1.022 64 L CA -0.416 54.512 54.840 0.147 0.000 0.814 64 L CB 1.741 43.848 42.059 0.080 0.000 1.217 64 L HN 0.732 8.962 8.230 -0.000 0.000 0.420 65 G N 2.969 111.880 108.800 0.185 0.000 2.692 65 G HA2 0.728 4.676 3.960 -0.019 0.000 0.291 65 G HA3 0.728 4.676 3.960 -0.019 0.000 0.291 65 G C -1.419 173.406 174.900 -0.125 0.000 1.423 65 G CA -0.596 44.458 45.100 -0.077 0.000 0.843 65 G HN 0.409 8.699 8.290 -0.000 0.000 0.486 66 M N 1.711 121.219 119.600 -0.153 0.000 2.031 66 M HA 0.270 4.738 4.480 -0.019 0.000 0.273 66 M C -2.713 173.515 176.300 -0.120 0.000 0.904 66 M CA -1.451 53.794 55.300 -0.091 0.000 0.963 66 M CB 2.645 35.267 32.600 0.038 0.000 1.707 66 M HN 0.183 8.473 8.290 -0.000 0.000 0.427 67 P HA 0.101 4.521 4.420 -0.000 0.000 0.266 67 P C 0.313 177.588 177.300 -0.041 0.000 1.195 67 P CA 0.090 62.993 63.100 -0.328 0.000 0.768 67 P CB 0.661 31.950 31.700 -0.684 0.000 0.838 68 G N 2.112 110.966 108.800 0.090 0.000 2.486 68 G HA2 0.037 3.986 3.960 -0.019 0.000 0.272 68 G HA3 0.037 3.986 3.960 -0.019 0.000 0.272 68 G C 0.563 175.530 174.900 0.110 0.000 1.426 68 G CA -0.280 44.914 45.100 0.157 0.000 1.058 68 G HN 0.403 8.693 8.290 -0.000 0.000 0.531 69 K N -0.440 120.022 120.400 0.102 0.000 2.276 69 K HA 0.303 4.612 4.320 -0.019 0.000 0.198 69 K C 1.402 178.050 176.600 0.080 0.000 1.052 69 K CA 0.349 56.692 56.287 0.093 0.000 0.984 69 K CB 0.298 32.842 32.500 0.074 0.000 0.836 69 K HN 0.445 8.695 8.250 -0.000 0.000 0.490 70 A N 2.364 125.226 122.820 0.070 0.000 2.466 70 A HA -0.049 4.259 4.320 -0.019 0.000 0.238 70 A C 0.923 178.539 177.584 0.053 0.000 1.074 70 A CA -0.035 52.035 52.037 0.055 0.000 0.774 70 A CB 0.103 19.132 19.000 0.048 0.000 1.015 70 A HN 0.430 8.580 8.150 -0.000 0.000 0.498 71 E N 0.631 120.857 120.200 0.042 0.000 2.515 71 E HA -0.151 4.188 4.350 -0.019 0.000 0.201 71 E C 1.228 177.848 176.600 0.033 0.000 1.071 71 E CA 1.349 57.772 56.400 0.037 0.000 0.880 71 E CB -0.050 29.666 29.700 0.026 0.000 0.828 71 E HN 0.715 9.075 8.360 -0.000 0.000 0.540 72 K N 0.391 120.810 120.400 0.030 0.000 2.313 72 K HA -0.035 4.274 4.320 -0.019 0.000 0.197 72 K C 0.953 177.556 176.600 0.006 0.000 1.061 72 K CA 0.634 56.933 56.287 0.019 0.000 0.980 72 K CB 0.406 32.916 32.500 0.016 0.000 0.888 72 K HN -0.028 8.222 8.250 -0.000 0.000 0.502 73 D N 1.283 121.688 120.400 0.008 0.000 2.183 73 D HA -0.097 4.531 4.640 -0.019 0.000 0.203 73 D C 1.487 177.780 176.300 -0.011 0.000 0.969 73 D CA 0.888 54.869 54.000 -0.031 0.000 0.842 73 D CB 0.164 40.974 40.800 0.017 0.000 0.957 73 D HN 0.159 8.529 8.370 -0.000 0.000 0.484 74 K N 0.330 120.762 120.400 0.054 0.000 2.063 74 K HA -0.091 4.218 4.320 -0.019 0.000 0.208 74 K C 1.984 178.646 176.600 0.104 0.000 1.048 74 K CA 0.675 57.027 56.287 0.109 0.000 0.928 74 K CB 0.108 32.666 32.500 0.096 0.000 0.713 74 K HN -0.013 8.237 8.250 -0.000 0.000 0.442 75 V N 0.465 120.421 119.914 0.071 0.000 2.379 75 V HA -0.280 3.828 4.120 -0.019 0.000 0.245 75 V C 2.366 178.510 176.094 0.083 0.000 1.044 75 V CA 1.396 63.754 62.300 0.097 0.000 1.036 75 V CB -0.430 31.431 31.823 0.064 0.000 0.664 75 V HN 0.437 8.627 8.190 -0.000 0.000 0.453 76 C N 0.721 120.024 119.300 0.005 0.000 2.398 76 C HA -0.205 4.244 4.460 -0.019 0.000 0.276 76 C C 3.127 178.080 174.990 -0.060 0.000 1.222 76 C CA 1.144 60.125 59.018 -0.061 0.000 1.746 76 C CB -1.419 26.233 27.740 -0.147 0.000 2.039 76 C HN 0.631 8.861 8.230 -0.000 0.000 0.470 77 A N -0.267 122.522 122.820 -0.052 0.000 1.930 77 A HA -0.216 4.093 4.320 -0.019 0.000 0.217 77 A C 1.891 179.595 177.584 0.200 0.000 1.175 77 A CA 2.195 54.223 52.037 -0.015 0.000 0.627 77 A CB -0.978 17.980 19.000 -0.070 0.000 0.815 77 A HN 0.785 8.935 8.150 -0.000 0.000 0.443 78 H N 0.017 119.148 119.070 0.102 0.000 2.321 78 H HA -0.109 4.444 4.556 -0.004 0.000 0.300 78 H C 1.870 177.241 175.328 0.072 0.000 1.087 78 H CA 2.197 58.304 56.048 0.098 0.000 1.319 78 H CB -0.257 29.547 29.762 0.069 0.000 1.379 78 H HN 0.587 8.867 8.280 -0.000 0.000 0.501 79 E N -0.112 120.038 120.200 -0.083 0.000 2.038 79 E HA -0.195 4.144 4.350 -0.019 0.000 0.195 79 E C 2.384 178.939 176.600 -0.076 0.000 1.000 79 E CA 1.238 57.558 56.400 -0.134 0.000 0.803 79 E CB -0.280 29.388 29.700 -0.053 0.000 0.750 79 E HN 0.627 8.987 8.360 -0.000 0.000 0.448 80 A N 0.368 123.189 122.820 0.002 0.000 1.972 80 A HA -0.166 4.143 4.320 -0.019 0.000 0.219 80 A C 2.278 179.945 177.584 0.138 0.000 1.169 80 A CA 1.582 53.663 52.037 0.072 0.000 0.635 80 A CB -0.334 18.712 19.000 0.076 0.000 0.810 80 A HN 0.118 8.268 8.150 -0.000 0.000 0.446 81 S N -0.314 115.477 115.700 0.151 0.000 2.371 81 S HA -0.023 4.435 4.470 -0.019 0.000 0.224 81 S C 1.827 176.405 174.600 -0.037 0.000 1.029 81 S CA 1.172 59.405 58.200 0.055 0.000 0.978 81 S CB -0.387 62.866 63.200 0.087 0.000 0.833 81 S HN 0.529 8.839 8.310 -0.000 0.000 0.466 82 L N 1.031 122.201 121.223 -0.090 0.000 2.012 82 L HA -0.103 4.225 4.340 -0.019 0.000 0.210 82 L C 2.794 179.623 176.870 -0.068 0.000 1.073 82 L CA 1.302 56.081 54.840 -0.102 0.000 0.748 82 L CB -1.299 40.654 42.059 -0.176 0.000 0.891 82 L HN 0.419 8.649 8.230 -0.000 0.000 0.431 83 G N 0.344 109.110 108.800 -0.057 0.000 2.529 83 G HA2 -0.282 3.666 3.960 -0.019 0.000 0.219 83 G HA3 -0.282 3.666 3.960 -0.019 0.000 0.219 83 G C 1.605 176.486 174.900 -0.031 0.000 1.177 83 G CA 0.946 46.024 45.100 -0.036 0.000 0.773 83 G HN 0.243 8.533 8.290 -0.000 0.000 0.573 84 L N -0.551 120.656 121.223 -0.026 0.000 2.042 84 L HA -0.095 4.234 4.340 -0.019 0.000 0.210 84 L C 3.087 179.923 176.870 -0.056 0.000 1.076 84 L CA 1.320 56.135 54.840 -0.043 0.000 0.749 84 L CB -0.350 41.664 42.059 -0.074 0.000 0.893 84 L HN 0.266 8.496 8.230 -0.000 0.000 0.432 85 M N -0.730 118.835 119.600 -0.059 0.000 2.159 85 M HA -0.225 4.243 4.480 -0.019 0.000 0.263 85 M C 2.258 178.526 176.300 -0.054 0.000 1.063 85 M CA 1.705 56.970 55.300 -0.057 0.000 1.110 85 M CB -0.096 32.475 32.600 -0.049 0.000 1.374 85 M HN 0.219 8.509 8.290 -0.000 0.000 0.411 86 L N -0.825 120.369 121.223 -0.048 0.000 2.093 86 L HA -0.140 4.189 4.340 -0.019 0.000 0.208 86 L C 2.680 179.524 176.870 -0.043 0.000 1.085 86 L CA 1.040 55.854 54.840 -0.043 0.000 0.755 86 L CB -0.680 41.356 42.059 -0.039 0.000 0.904 86 L HN 0.283 8.513 8.230 -0.000 0.000 0.435 87 A N -0.525 122.270 122.820 -0.041 0.000 1.902 87 A HA -0.257 4.051 4.320 -0.019 0.000 0.217 87 A C 2.196 179.751 177.584 -0.049 0.000 1.181 87 A CA 1.552 53.566 52.037 -0.039 0.000 0.623 87 A CB -0.433 18.548 19.000 -0.032 0.000 0.818 87 A HN 0.464 8.614 8.150 -0.000 0.000 0.443 88 Q N -0.448 119.316 119.800 -0.061 0.000 2.084 88 Q HA -0.092 4.237 4.340 -0.019 0.000 0.202 88 Q C 2.007 177.953 176.000 -0.091 0.000 0.978 88 Q CA 1.554 57.305 55.803 -0.087 0.000 0.844 88 Q CB -0.328 28.346 28.738 -0.107 0.000 0.898 88 Q HN 0.687 8.957 8.270 -0.000 0.000 0.426 89 L N -0.432 120.746 121.223 -0.075 0.000 2.217 89 L HA -0.114 4.215 4.340 -0.019 0.000 0.211 89 L C 2.296 179.133 176.870 -0.055 0.000 1.107 89 L CA 0.667 55.467 54.840 -0.067 0.000 0.783 89 L CB -0.220 41.806 42.059 -0.055 0.000 0.919 89 L HN 0.310 8.540 8.230 -0.000 0.000 0.442 90 M N -0.660 118.911 119.600 -0.048 0.000 2.156 90 M HA -0.042 4.427 4.480 -0.019 0.000 0.264 90 M C 1.234 177.511 176.300 -0.040 0.000 1.067 90 M CA 1.176 56.453 55.300 -0.039 0.000 1.131 90 M CB -0.267 32.313 32.600 -0.033 0.000 1.368 90 M HN 0.322 8.612 8.290 -0.000 0.000 0.416 91 T N -1.830 112.697 114.554 -0.045 0.000 2.874 91 T HA 0.209 4.547 4.350 -0.019 0.000 0.281 91 T C -0.001 174.662 174.700 -0.063 0.000 0.994 91 T CA -0.736 61.336 62.100 -0.047 0.000 1.015 91 T CB 0.782 69.624 68.868 -0.044 0.000 1.028 91 T HN 0.208 8.448 8.240 -0.000 0.000 0.523 92 N N 1.141 119.804 118.700 -0.062 0.000 3.271 92 N HA 0.269 4.997 4.740 -0.019 0.000 0.303 92 N C -0.937 174.513 175.510 -0.100 0.000 1.415 92 N CA -0.345 52.656 53.050 -0.083 0.000 1.159 92 N CB 0.141 38.590 38.487 -0.063 0.000 1.432 92 N HN 0.404 8.784 8.380 -0.000 0.000 0.521 93 K N 0.229 120.557 120.400 -0.120 0.000 2.501 93 K HA 0.291 4.599 4.320 -0.019 0.000 0.252 93 K C -1.109 175.414 176.600 -0.128 0.000 0.934 93 K CA -0.780 55.449 56.287 -0.096 0.000 0.797 93 K CB 1.920 34.393 32.500 -0.046 0.000 1.270 93 K HN 0.207 8.457 8.250 -0.000 0.000 0.431 94 H N 2.339 121.384 119.070 -0.043 0.000 2.764 94 H HA 0.216 4.762 4.556 -0.016 0.000 0.341 94 H C -0.238 175.059 175.328 -0.052 0.000 1.072 94 H CA 0.529 56.550 56.048 -0.046 0.000 1.444 94 H CB 0.657 30.394 29.762 -0.041 0.000 1.458 94 H HN 0.356 8.636 8.280 -0.000 0.000 0.572 95 I N 4.884 125.487 120.570 0.055 0.000 2.410 95 I HA 0.075 4.233 4.170 -0.019 0.000 0.286 95 I C -0.139 175.963 176.117 -0.025 0.000 1.009 95 I CA -0.701 60.599 61.300 0.000 0.000 1.111 95 I CB 1.528 39.506 38.000 -0.037 0.000 1.262 95 I HN 0.254 8.464 8.210 -0.000 0.000 0.443 96 I N 5.901 126.436 120.570 -0.059 0.000 2.363 96 I HA 0.081 4.240 4.170 -0.019 0.000 0.292 96 I C 0.753 176.712 176.117 -0.264 0.000 1.075 96 I CA 0.006 61.213 61.300 -0.156 0.000 1.333 96 I CB 0.404 38.314 38.000 -0.149 0.000 1.415 96 I HN 0.694 8.904 8.210 -0.000 0.000 0.502 97 E N 6.808 126.802 120.200 -0.344 0.000 2.217 97 E HA 0.231 4.569 4.350 -0.019 0.000 0.279 97 E C -1.066 175.228 176.600 -0.510 0.000 1.068 97 E CA -0.295 55.809 56.400 -0.492 0.000 0.882 97 E CB 0.760 30.057 29.700 -0.672 0.000 1.039 97 E HN 0.396 8.756 8.360 -0.000 0.000 0.418 98 V N 7.486 127.220 119.914 -0.300 0.000 2.220 98 V HA 0.266 4.375 4.120 -0.019 0.000 0.265 98 V C -0.436 175.803 176.094 0.242 0.000 1.078 98 V CA -0.458 61.787 62.300 -0.091 0.000 0.872 98 V CB -0.569 31.236 31.823 -0.029 0.000 1.121 98 V HN 0.614 8.804 8.190 -0.000 0.000 0.460 99 F N 2.170 122.115 119.950 -0.008 0.000 2.404 99 F HA 0.520 5.032 4.527 -0.025 0.000 0.354 99 F C 0.114 175.945 175.800 0.051 0.000 1.122 99 F CA -1.107 56.890 58.000 -0.004 0.000 1.080 99 F CB 2.140 41.130 39.000 -0.016 0.000 1.131 99 F HN 0.146 8.446 8.300 -0.000 0.000 0.471 100 V N 3.780 123.810 119.914 0.194 0.000 2.275 100 V HA 0.158 4.266 4.120 -0.019 0.000 0.272 100 V C -0.240 175.923 176.094 0.116 0.000 1.028 100 V CA -0.857 61.535 62.300 0.153 0.000 0.810 100 V CB 0.202 32.082 31.823 0.094 0.000 1.043 100 V HN 0.610 8.800 8.190 -0.000 0.000 0.453 101 H N 1.818 120.931 119.070 0.072 0.000 2.897 101 H HA 0.074 4.617 4.556 -0.022 0.000 0.347 101 H C 1.232 176.596 175.328 0.060 0.000 1.068 101 H CA 0.325 56.408 56.048 0.059 0.000 1.426 101 H CB 0.904 30.703 29.762 0.062 0.000 1.410 101 H HN 0.614 8.894 8.280 -0.000 0.000 0.597 102 E N 1.308 121.603 120.200 0.160 0.000 2.268 102 E HA -0.152 4.187 4.350 -0.019 0.000 0.195 102 E C 0.614 177.290 176.600 0.127 0.000 0.995 102 E CA 0.652 57.124 56.400 0.120 0.000 0.836 102 E CB 0.237 29.990 29.700 0.089 0.000 0.763 102 E HN 0.632 8.992 8.360 -0.000 0.000 0.491 103 D N 0.518 121.007 120.400 0.149 0.000 2.348 103 D HA -0.115 4.513 4.640 -0.019 0.000 0.216 103 D C 1.097 177.469 176.300 0.119 0.000 0.970 103 D CA 0.678 54.748 54.000 0.117 0.000 0.889 103 D CB 0.036 40.896 40.800 0.101 0.000 0.912 103 D HN 0.356 8.726 8.370 -0.000 0.000 0.524 104 E N 0.415 120.698 120.200 0.138 0.000 2.299 104 E HA 0.136 4.474 4.350 -0.019 0.000 0.193 104 E C 0.731 177.472 176.600 0.234 0.000 0.998 104 E CA 0.079 56.572 56.400 0.156 0.000 0.851 104 E CB 0.467 30.216 29.700 0.081 0.000 0.795 104 E HN 0.101 8.461 8.360 -0.000 0.000 0.492 105 A N 0.942 123.877 122.820 0.192 0.000 2.320 105 A HA 0.339 4.647 4.320 -0.019 0.000 0.334 105 A C 0.354 178.016 177.584 0.131 0.000 1.147 105 A CA -0.536 51.621 52.037 0.200 0.000 0.820 105 A CB 1.053 20.165 19.000 0.186 0.000 1.218 105 A HN -0.055 8.095 8.150 -0.000 0.000 0.482 106 K N -0.165 120.297 120.400 0.104 0.000 2.367 106 K HA 0.143 4.452 4.320 -0.019 0.000 0.194 106 K C -0.759 175.870 176.600 0.047 0.000 1.027 106 K CA 1.025 57.349 56.287 0.062 0.000 1.075 106 K CB 0.164 32.685 32.500 0.034 0.000 0.845 106 K HN 0.923 9.173 8.250 -0.000 0.000 0.529 107 D N -2.418 118.016 120.400 0.056 0.000 2.779 107 D HA 0.084 4.712 4.640 -0.019 0.000 0.331 107 D C -0.290 176.046 176.300 0.060 0.000 1.331 107 D CA -0.668 53.359 54.000 0.045 0.000 0.866 107 D CB 0.214 41.032 40.800 0.029 0.000 1.409 107 D HN -0.361 8.009 8.370 -0.000 0.000 0.486 108 D N -0.757 119.672 120.400 0.049 0.000 2.194 108 D HA -0.037 4.592 4.640 -0.019 0.000 0.204 108 D C 1.456 177.802 176.300 0.077 0.000 0.964 108 D CA 0.830 54.864 54.000 0.056 0.000 0.846 108 D CB 0.089 40.911 40.800 0.037 0.000 0.962 108 D HN 0.283 8.653 8.370 -0.000 0.000 0.490 109 K N 0.632 121.073 120.400 0.070 0.000 2.057 109 K HA -0.128 4.180 4.320 -0.019 0.000 0.207 109 K C 1.955 178.638 176.600 0.138 0.000 1.049 109 K CA 0.897 57.236 56.287 0.086 0.000 0.931 109 K CB 0.038 32.568 32.500 0.050 0.000 0.714 109 K HN 0.190 8.440 8.250 -0.000 0.000 0.440 110 E N 0.775 121.048 120.200 0.121 0.000 2.077 110 E HA -0.171 4.168 4.350 -0.019 0.000 0.193 110 E C 2.073 178.847 176.600 0.290 0.000 0.989 110 E CA 0.675 57.185 56.400 0.184 0.000 0.800 110 E CB 0.002 29.779 29.700 0.128 0.000 0.746 110 E HN 0.234 8.594 8.360 -0.000 0.000 0.452 111 L N 0.800 122.143 121.223 0.200 0.000 2.093 111 L HA -0.204 4.124 4.340 -0.019 0.000 0.208 111 L C 2.096 179.062 176.870 0.160 0.000 1.085 111 L CA 1.668 56.612 54.840 0.173 0.000 0.755 111 L CB -0.135 41.991 42.059 0.112 0.000 0.904 111 L HN 0.119 8.349 8.230 -0.000 0.000 0.435 112 D N -1.078 119.415 120.400 0.154 0.000 2.097 112 D HA -0.311 4.317 4.640 -0.019 0.000 0.195 112 D C 1.908 178.306 176.300 0.164 0.000 0.989 112 D CA 1.708 55.785 54.000 0.130 0.000 0.827 112 D CB -0.317 40.552 40.800 0.115 0.000 0.966 112 D HN 0.450 8.820 8.370 -0.000 0.000 0.456 113 W N 0.775 122.109 121.300 0.057 0.000 2.333 113 W HA -0.157 4.491 4.660 -0.019 0.000 0.316 113 W C 2.065 178.631 176.519 0.079 0.000 1.215 113 W CA 1.230 58.615 57.345 0.068 0.000 1.278 113 W CB -0.494 29.014 29.460 0.080 0.000 1.154 113 W HN 0.040 8.220 8.180 -0.000 0.000 0.486 114 L N 0.621 122.098 121.223 0.423 0.000 2.012 114 L HA -0.207 4.122 4.340 -0.019 0.000 0.210 114 L C 2.375 179.227 176.870 -0.030 0.000 1.073 114 L CA 2.284 57.255 54.840 0.218 0.000 0.748 114 L CB -1.440 40.790 42.059 0.285 0.000 0.891 114 L HN 0.207 8.437 8.230 -0.000 0.000 0.431 115 A N -0.269 122.563 122.820 0.021 0.000 1.902 115 A HA -0.242 4.066 4.320 -0.019 0.000 0.217 115 A C 2.262 179.819 177.584 -0.045 0.000 1.181 115 A CA 1.724 53.763 52.037 0.003 0.000 0.623 115 A CB -0.347 18.675 19.000 0.037 0.000 0.818 115 A HN 0.385 8.535 8.150 -0.000 0.000 0.443 116 K N -0.898 119.450 120.400 -0.087 0.000 2.057 116 K HA -0.151 4.157 4.320 -0.019 0.000 0.206 116 K C 2.353 178.833 176.600 -0.200 0.000 1.050 116 K CA 1.606 57.819 56.287 -0.123 0.000 0.935 116 K CB -0.117 32.306 32.500 -0.128 0.000 0.715 116 K HN 0.430 8.680 8.250 -0.000 0.000 0.439 117 R N 1.235 121.521 120.500 -0.357 0.000 2.062 117 R HA -0.031 4.298 4.340 -0.019 0.000 0.231 117 R C 2.183 178.343 176.300 -0.233 0.000 1.136 117 R CA 1.357 57.208 56.100 -0.416 0.000 0.948 117 R CB -0.206 29.605 30.300 -0.815 0.000 0.845 117 R HN -0.024 8.246 8.270 -0.000 0.000 0.430 118 R N -0.027 120.366 120.500 -0.179 0.000 2.103 118 R HA -0.157 4.172 4.340 -0.019 0.000 0.242 118 R C 2.032 178.340 176.300 0.014 0.000 1.142 118 R CA 1.755 57.804 56.100 -0.085 0.000 0.960 118 R CB -0.475 29.815 30.300 -0.017 0.000 0.858 118 R HN 0.403 8.673 8.270 -0.000 0.000 0.439 119 A N 0.668 123.498 122.820 0.017 0.000 1.877 119 A HA -0.213 4.095 4.320 -0.019 0.000 0.216 119 A C 2.013 179.615 177.584 0.029 0.000 1.186 119 A CA 1.602 53.670 52.037 0.052 0.000 0.620 119 A CB -0.549 18.461 19.000 0.017 0.000 0.822 119 A HN 0.483 8.633 8.150 -0.000 0.000 0.443 120 E N -0.452 119.727 120.200 -0.035 0.000 2.051 120 E HA -0.214 4.125 4.350 -0.019 0.000 0.192 120 E C 2.014 178.591 176.600 -0.039 0.000 0.991 120 E CA 1.412 57.783 56.400 -0.048 0.000 0.799 120 E CB -0.105 29.542 29.700 -0.089 0.000 0.748 120 E HN 0.741 9.101 8.360 -0.000 0.000 0.449 121 E N -0.690 119.469 120.200 -0.069 0.000 2.150 121 E HA -0.162 4.176 4.350 -0.019 0.000 0.193 121 E C 2.095 178.658 176.600 -0.061 0.000 0.985 121 E CA 0.576 56.928 56.400 -0.081 0.000 0.814 121 E CB -0.018 29.598 29.700 -0.139 0.000 0.752 121 E HN 0.358 8.718 8.360 -0.000 0.000 0.466 122 H N 0.035 119.104 119.070 -0.002 0.000 2.428 122 H HA 0.063 4.608 4.556 -0.017 0.000 0.296 122 H C 2.064 177.394 175.328 0.003 0.000 1.062 122 H CA 1.167 57.218 56.048 0.004 0.000 1.350 122 H CB -0.028 29.730 29.762 -0.008 0.000 1.403 122 H HN 0.170 8.450 8.280 -0.000 0.000 0.533 123 A N 0.949 123.836 122.820 0.111 0.000 1.933 123 A HA -0.200 4.108 4.320 -0.019 0.000 0.218 123 A C 2.377 179.976 177.584 0.025 0.000 1.175 123 A CA 1.800 53.870 52.037 0.054 0.000 0.628 123 A CB -0.378 18.635 19.000 0.021 0.000 0.814 123 A HN 0.552 8.702 8.150 -0.000 0.000 0.444 124 E N 0.105 120.298 120.200 -0.012 0.000 2.106 124 E HA -0.211 4.128 4.350 -0.019 0.000 0.192 124 E C 1.761 178.317 176.600 -0.073 0.000 0.984 124 E CA 1.378 57.714 56.400 -0.106 0.000 0.806 124 E CB -0.334 29.324 29.700 -0.070 0.000 0.750 124 E HN 0.769 9.129 8.360 -0.000 0.000 0.458 125 N N -0.385 118.378 118.700 0.105 0.000 2.166 125 N HA -0.154 4.575 4.740 -0.019 0.000 0.186 125 N C 1.826 177.416 175.510 0.132 0.000 1.019 125 N CA 1.167 54.340 53.050 0.206 0.000 0.856 125 N CB 0.143 38.754 38.487 0.205 0.000 0.993 125 N HN 0.020 8.400 8.380 -0.000 0.000 0.426 126 V N 0.658 120.620 119.914 0.081 0.000 2.295 126 V HA -0.273 3.835 4.120 -0.019 0.000 0.246 126 V C 1.863 177.984 176.094 0.046 0.000 1.049 126 V CA 1.627 63.952 62.300 0.041 0.000 1.024 126 V CB -0.785 31.063 31.823 0.042 0.000 0.648 126 V HN 0.381 8.571 8.190 -0.000 0.000 0.447 127 Y N 0.408 120.679 120.300 -0.048 0.000 2.069 127 Y HA -0.352 4.186 4.550 -0.019 0.000 0.278 127 Y C 2.432 178.389 175.900 0.094 0.000 1.175 127 Y CA 2.111 60.218 58.100 0.012 0.000 1.134 127 Y CB -0.620 37.706 38.460 -0.224 0.000 0.965 127 Y HN 0.308 8.588 8.280 -0.000 0.000 0.498 128 Y N -0.041 120.343 120.300 0.140 0.000 2.181 128 Y HA -0.233 4.304 4.550 -0.020 0.000 0.288 128 Y C 2.512 178.387 175.900 -0.042 0.000 1.146 128 Y CA 1.466 59.603 58.100 0.061 0.000 1.164 128 Y CB -1.131 37.480 38.460 0.252 0.000 0.982 128 Y HN 0.174 8.454 8.280 -0.000 0.000 0.515 129 L N -1.370 119.905 121.223 0.086 0.000 2.083 129 L HA -0.227 4.101 4.340 -0.019 0.000 0.209 129 L C 2.129 178.921 176.870 -0.131 0.000 1.083 129 L CA 0.751 55.566 54.840 -0.041 0.000 0.752 129 L CB -0.504 41.484 42.059 -0.118 0.000 0.899 129 L HN 0.205 8.435 8.230 -0.000 0.000 0.433 130 L N -1.898 119.178 121.223 -0.243 0.000 2.131 130 L HA -0.072 4.257 4.340 -0.019 0.000 0.206 130 L C 1.722 178.183 176.870 -0.682 0.000 1.087 130 L CA 1.965 56.484 54.840 -0.536 0.000 0.767 130 L CB -0.319 41.260 42.059 -0.800 0.000 0.917 130 L HN 0.101 8.331 8.230 -0.000 0.000 0.441 131 F N -2.580 117.206 119.950 -0.272 0.000 2.729 131 F HA 0.244 4.761 4.527 -0.018 0.000 0.304 131 F C 1.004 176.696 175.800 -0.179 0.000 1.008 131 F CA -0.277 57.545 58.000 -0.297 0.000 1.188 131 F CB 0.540 39.182 39.000 -0.597 0.000 0.980 131 F HN -0.282 8.018 8.300 -0.000 0.000 0.627 132 K N 0.989 121.426 120.400 0.062 0.000 3.301 132 K HA 0.334 4.642 4.320 -0.019 0.000 0.170 132 K C -2.361 174.342 176.600 0.172 0.000 1.061 132 K CA -2.121 54.260 56.287 0.157 0.000 0.807 132 K CB 0.132 32.802 32.500 0.283 0.000 0.889 132 K HN -0.151 8.099 8.250 -0.000 0.000 0.564 133 P HA -0.065 4.355 4.420 -0.000 0.000 0.233 133 P C 0.075 177.401 177.300 0.043 0.000 1.167 133 P CA 0.797 63.936 63.100 0.065 0.000 0.770 133 P CB 0.418 32.130 31.700 0.021 0.000 0.837 134 E N -1.280 118.953 120.200 0.054 0.000 2.274 134 E HA -0.174 4.165 4.350 -0.019 0.000 0.194 134 E C 1.823 178.438 176.600 0.025 0.000 0.996 134 E CA 0.538 56.958 56.400 0.032 0.000 0.840 134 E CB -0.702 29.023 29.700 0.042 0.000 0.772 134 E HN 0.283 8.643 8.360 -0.000 0.000 0.491 135 Y N 1.671 121.923 120.300 -0.080 0.000 2.263 135 Y HA -0.090 4.449 4.550 -0.019 0.000 0.292 135 Y C 1.751 177.542 175.900 -0.182 0.000 1.130 135 Y CA 1.090 59.092 58.100 -0.164 0.000 1.179 135 Y CB -0.068 38.208 38.460 -0.307 0.000 0.998 135 Y HN -0.075 8.205 8.280 -0.000 0.000 0.532 136 L N -0.703 120.344 121.223 -0.294 0.000 2.131 136 L HA -0.209 4.120 4.340 -0.019 0.000 0.210 136 L C 2.281 179.003 176.870 -0.247 0.000 1.092 136 L CA 1.700 56.353 54.840 -0.311 0.000 0.759 136 L CB -0.872 41.129 42.059 -0.095 0.000 0.903 136 L HN 0.172 8.402 8.230 -0.000 0.000 0.435 137 T N -0.935 113.521 114.554 -0.163 0.000 2.833 137 T HA -0.210 4.129 4.350 -0.019 0.000 0.269 137 T C 2.032 176.642 174.700 -0.150 0.000 1.054 137 T CA 1.085 63.114 62.100 -0.119 0.000 1.135 137 T CB -0.183 68.646 68.868 -0.064 0.000 0.869 137 T HN 0.259 8.499 8.240 -0.000 0.000 0.466 138 R N 0.381 120.755 120.500 -0.211 0.000 2.120 138 R HA 0.032 4.360 4.340 -0.019 0.000 0.234 138 R C 1.422 177.576 176.300 -0.243 0.000 1.123 138 R CA 1.028 57.007 56.100 -0.202 0.000 0.975 138 R CB -0.044 30.139 30.300 -0.196 0.000 0.866 138 R HN 0.271 8.541 8.270 -0.000 0.000 0.446 139 M N 0.196 119.579 119.600 -0.361 0.000 2.419 139 M HA 0.234 4.702 4.480 -0.019 0.000 0.252 139 M C -0.013 176.181 176.300 -0.177 0.000 1.143 139 M CA -0.188 54.936 55.300 -0.293 0.000 0.985 139 M CB 0.572 32.913 32.600 -0.431 0.000 1.489 139 M HN -0.004 8.286 8.290 -0.000 0.000 0.484 140 A N 0.593 123.326 122.820 -0.145 0.000 2.522 140 A HA 0.461 4.769 4.320 -0.019 0.000 0.256 140 A C 1.441 178.986 177.584 -0.064 0.000 1.086 140 A CA 0.904 52.887 52.037 -0.089 0.000 0.763 140 A CB -0.511 18.446 19.000 -0.073 0.000 1.024 140 A HN 0.891 9.041 8.150 -0.000 0.000 0.502 141 G N 1.883 110.654 108.800 -0.047 0.000 2.143 141 G HA2 -0.204 3.744 3.960 -0.019 0.000 0.249 141 G HA3 -0.204 3.744 3.960 -0.019 0.000 0.249 141 G C 0.386 175.268 174.900 -0.029 0.000 0.981 141 G CA 0.665 45.746 45.100 -0.031 0.000 0.665 141 G HN 0.726 9.016 8.290 -0.000 0.000 0.528 142 K N -0.576 119.800 120.400 -0.039 0.000 2.632 142 K HA 0.577 4.886 4.320 -0.019 0.000 0.267 142 K C 1.627 178.218 176.600 -0.015 0.000 1.028 142 K CA -0.057 56.212 56.287 -0.031 0.000 1.045 142 K CB 0.052 32.523 32.500 -0.047 0.000 1.400 142 K HN 0.292 8.542 8.250 -0.000 0.000 0.522 143 G N 0.515 109.312 108.800 -0.005 0.000 3.124 143 G HA2 0.087 4.035 3.960 -0.019 0.000 0.212 143 G HA3 0.087 4.035 3.960 -0.019 0.000 0.212 143 G C 0.413 175.324 174.900 0.017 0.000 1.181 143 G CA -0.105 45.002 45.100 0.010 0.000 0.803 143 G HN 0.204 8.494 8.290 -0.000 0.000 0.529 144 L N 1.504 122.730 121.223 0.006 0.000 2.462 144 L HA 0.298 4.627 4.340 -0.019 0.000 0.272 144 L C 0.276 177.154 176.870 0.013 0.000 1.166 144 L CA 0.020 54.866 54.840 0.010 0.000 0.880 144 L CB 0.481 42.538 42.059 -0.003 0.000 1.142 144 L HN 0.088 8.318 8.230 -0.000 0.000 0.473 145 R N 2.825 123.335 120.500 0.017 0.000 2.795 145 R HA 0.513 4.841 4.340 -0.019 0.000 0.275 145 R C -1.230 175.047 176.300 -0.039 0.000 0.981 145 R CA -1.133 54.973 56.100 0.010 0.000 0.917 145 R CB 1.945 32.281 30.300 0.061 0.000 1.202 145 R HN 0.420 8.690 8.270 -0.000 0.000 0.469 146 Q N -0.142 119.596 119.800 -0.103 0.000 2.333 146 Q HA 0.577 4.906 4.340 -0.019 0.000 0.268 146 Q C 0.638 176.557 176.000 -0.136 0.000 1.007 146 Q CA 0.436 56.114 55.803 -0.209 0.000 0.810 146 Q CB 2.021 30.413 28.738 -0.578 0.000 1.264 146 Q HN 0.922 9.192 8.270 -0.000 0.000 0.452 147 G N 2.078 110.813 108.800 -0.108 0.000 4.731 147 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.266 147 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.266 147 G C -0.115 174.874 174.900 0.149 0.000 1.635 147 G CA -0.653 44.383 45.100 -0.106 0.000 1.229 147 G HN 0.518 8.808 8.290 -0.000 0.000 0.663 148 F N 3.631 123.659 119.950 0.131 0.000 2.490 148 F HA 0.354 4.871 4.527 -0.017 0.000 0.336 148 F C 1.408 177.280 175.800 0.119 0.000 1.178 148 F CA -0.391 57.709 58.000 0.166 0.000 1.301 148 F CB 0.520 39.592 39.000 0.121 0.000 1.175 148 F HN 0.402 8.702 8.300 -0.000 0.000 0.593 149 E N 1.411 121.823 120.200 0.352 0.000 2.415 149 E HA -0.009 4.330 4.350 -0.019 0.000 0.262 149 E C -0.885 175.802 176.600 0.144 0.000 1.038 149 E CA -0.439 56.080 56.400 0.199 0.000 0.921 149 E CB 0.087 29.869 29.700 0.136 0.000 0.950 149 E HN 0.335 8.695 8.360 -0.000 0.000 0.438 150 D N 1.248 121.709 120.400 0.101 0.000 2.533 150 D HA 0.054 4.682 4.640 -0.019 0.000 0.236 150 D C 0.871 177.209 176.300 0.064 0.000 1.137 150 D CA 0.432 54.475 54.000 0.072 0.000 0.867 150 D CB 0.898 41.731 40.800 0.055 0.000 1.170 150 D HN 0.583 8.953 8.370 -0.000 0.000 0.474 151 A N 2.601 125.455 122.820 0.057 0.000 2.066 151 A HA 0.310 4.619 4.320 -0.019 0.000 0.218 151 A C 1.224 178.827 177.584 0.032 0.000 1.157 151 A CA 1.121 53.186 52.037 0.047 0.000 0.670 151 A CB -0.602 18.425 19.000 0.046 0.000 0.804 151 A HN 0.906 9.056 8.150 -0.000 0.000 0.453 152 G N -0.707 108.109 108.800 0.027 0.000 2.755 152 G HA2 -0.039 3.909 3.960 -0.019 0.000 0.686 152 G HA3 -0.039 3.909 3.960 -0.019 0.000 0.686 152 G C -2.184 172.723 174.900 0.011 0.000 1.427 152 G CA -0.353 44.757 45.100 0.018 0.000 0.873 152 G HN 0.458 8.748 8.290 -0.000 0.000 0.580 153 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 153 P CA 0.000 63.101 63.100 0.001 0.000 0.800 153 P CB 0.000 31.698 31.700 -0.004 0.000 0.726