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 3nmm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.123 4.120 0.005 0.000 0.244 1 V C 0.000 176.158 176.094 0.107 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 H N -0.400 118.646 119.070 -0.040 0.000 2.889 2 H HA -0.283 4.251 4.556 -0.037 0.000 0.324 2 H C -1.453 173.850 175.328 -0.041 0.000 1.274 2 H CA -0.191 55.835 56.048 -0.036 0.000 1.176 2 H CB -0.190 29.556 29.762 -0.026 0.000 1.479 2 H HN 0.368 8.702 8.280 0.090 0.000 0.438 3 L N -1.154 120.100 121.223 0.051 0.000 2.426 3 L HA 0.168 4.636 4.340 -0.058 -0.163 0.271 3 L C 1.140 177.985 176.870 -0.042 0.000 1.169 3 L CA 0.340 55.161 54.840 -0.032 0.000 0.836 3 L CB -0.147 41.879 42.059 -0.056 0.000 1.112 3 L HN -0.133 8.127 8.230 0.051 0.000 0.465 4 T N -0.096 114.408 114.554 -0.083 0.000 2.788 4 T HA 0.304 4.613 4.350 -0.068 0.000 0.287 4 T C -0.375 174.296 174.700 -0.049 0.000 1.007 4 T CA -2.239 59.817 62.100 -0.073 0.000 1.005 4 T CB 0.083 68.900 68.868 -0.084 0.000 1.012 4 T HN -0.009 8.467 8.240 -0.095 -0.292 0.530 5 P HA -0.298 4.102 4.420 -0.033 0.000 0.215 5 P C 1.254 178.532 177.300 -0.037 0.000 1.153 5 P CA 2.987 66.067 63.100 -0.033 0.000 0.853 5 P CB -0.262 31.422 31.700 -0.025 0.000 0.788 6 E N -3.821 116.356 120.200 -0.038 0.000 2.208 6 E HA -0.204 4.129 4.350 -0.029 0.000 0.193 6 E C 2.432 179.007 176.600 -0.041 0.000 0.988 6 E CA 3.062 59.441 56.400 -0.034 0.000 0.828 6 E CB -1.327 28.354 29.700 -0.031 0.000 0.763 6 E HN 0.629 8.965 8.360 -0.039 0.000 0.478 7 E N 1.050 121.217 120.200 -0.054 0.000 2.072 7 E HA -0.268 4.046 4.350 -0.060 0.000 0.190 7 E C 2.276 178.825 176.600 -0.084 0.000 0.982 7 E CA 2.722 59.082 56.400 -0.068 0.000 0.803 7 E CB -0.205 29.449 29.700 -0.078 0.000 0.755 7 E HN -0.632 7.694 8.360 -0.056 0.000 0.453 8 K N -0.558 119.795 120.400 -0.079 0.000 2.032 8 K HA -0.391 3.858 4.320 -0.118 0.000 0.209 8 K C 2.567 179.128 176.600 -0.065 0.000 1.048 8 K CA 3.480 59.715 56.287 -0.087 0.000 0.927 8 K CB -0.091 32.366 32.500 -0.072 0.000 0.712 8 K HN -0.159 8.050 8.250 -0.069 0.000 0.441 9 S N -1.288 114.387 115.700 -0.041 0.000 2.382 9 S HA -0.302 4.159 4.470 -0.016 0.000 0.228 9 S C 2.004 176.602 174.600 -0.003 0.000 1.027 9 S CA 2.948 61.137 58.200 -0.019 0.000 0.991 9 S CB -0.198 62.993 63.200 -0.015 0.000 0.823 9 S HN -0.272 8.014 8.310 -0.041 0.000 0.469 10 A N 2.341 125.155 122.820 -0.010 0.000 1.898 10 A HA -0.206 4.130 4.320 0.028 0.000 0.216 10 A C 1.935 179.561 177.584 0.069 0.000 1.181 10 A CA 2.778 54.827 52.037 0.020 0.000 0.620 10 A CB -0.769 18.235 19.000 0.006 0.000 0.819 10 A HN -0.317 7.735 8.150 -0.025 0.083 0.442 11 V N -1.239 118.664 119.914 -0.018 0.000 2.255 11 V HA -0.626 3.479 4.120 -0.026 0.000 0.247 11 V C 1.915 178.087 176.094 0.131 0.000 1.051 11 V CA 4.840 67.090 62.300 -0.083 0.000 1.018 11 V CB -0.044 31.546 31.823 -0.389 0.000 0.641 11 V HN -0.140 8.005 8.190 -0.076 0.000 0.445 12 T N -0.570 114.020 114.554 0.059 0.000 2.821 12 T HA -0.405 4.045 4.350 0.167 0.000 0.267 12 T C 1.398 176.194 174.700 0.161 0.000 1.046 12 T CA 4.064 66.233 62.100 0.115 0.000 1.139 12 T CB -0.193 68.698 68.868 0.038 0.000 0.871 12 T HN -0.442 7.799 8.240 0.002 0.000 0.454 13 A N 1.424 124.311 122.820 0.112 0.000 1.877 13 A HA -0.199 4.170 4.320 0.081 0.000 0.216 13 A C 1.418 179.059 177.584 0.094 0.000 1.186 13 A CA 2.954 55.044 52.037 0.088 0.000 0.620 13 A CB -0.702 18.328 19.000 0.049 0.000 0.822 13 A HN -0.437 7.764 8.150 0.086 0.000 0.443 14 L N -2.170 119.122 121.223 0.116 0.000 2.046 14 L HA -0.250 3.978 4.340 -0.187 0.000 0.208 14 L C 1.918 178.854 176.870 0.110 0.000 1.077 14 L CA 3.215 58.047 54.840 -0.012 0.000 0.747 14 L CB 0.229 42.294 42.059 0.009 0.000 0.896 14 L HN -0.754 7.574 8.230 0.162 0.000 0.432 15 W N -0.937 120.446 121.300 0.138 0.000 2.402 15 W HA -0.228 4.558 4.660 0.210 0.000 0.286 15 W C 2.121 178.723 176.519 0.137 0.000 1.221 15 W CA 2.530 59.986 57.345 0.186 0.000 1.257 15 W CB 0.102 29.699 29.460 0.228 0.000 1.120 15 W HN -0.068 8.423 8.180 0.519 0.000 0.551 16 G N -2.700 106.228 108.800 0.213 0.000 2.535 16 G HA2 -0.319 3.714 3.960 0.120 0.000 0.218 16 G HA3 -0.319 3.711 3.960 0.116 0.000 0.218 16 G C 0.116 175.048 174.900 0.053 0.000 1.122 16 G CA 1.288 46.456 45.100 0.114 0.000 0.769 16 G HN -0.301 8.126 8.290 0.245 0.010 0.549 17 K N -0.897 119.544 120.400 0.068 0.000 2.374 17 K HA 0.134 4.515 4.320 0.103 0.000 0.196 17 K C -0.652 176.012 176.600 0.106 0.000 1.023 17 K CA -0.338 56.033 56.287 0.140 0.000 1.103 17 K CB 0.820 33.497 32.500 0.294 0.000 0.848 17 K HN -0.553 7.578 8.250 0.074 0.164 0.528 18 V N 0.613 120.451 119.914 -0.126 0.000 2.461 18 V HA -0.161 3.764 4.120 -0.325 0.000 0.275 18 V C -0.986 174.886 176.094 -0.370 0.000 1.047 18 V CA -0.403 61.661 62.300 -0.394 0.000 0.955 18 V CB 0.932 32.164 31.823 -0.985 0.000 0.988 18 V HN -0.632 7.269 8.190 -0.213 0.162 0.471 19 N N 8.279 126.779 118.700 -0.334 0.000 2.415 19 N HA 0.030 4.663 4.740 -0.177 0.000 0.250 19 N C 0.300 175.658 175.510 -0.254 0.000 1.127 19 N CA -0.792 52.117 53.050 -0.235 0.000 0.945 19 N CB 0.049 38.425 38.487 -0.184 0.000 1.196 19 N HN 0.289 8.439 8.380 -0.384 0.000 0.499 20 V N 6.038 125.840 119.914 -0.186 0.000 2.343 20 V HA -0.515 3.503 4.120 -0.170 0.000 0.247 20 V C 1.202 177.261 176.094 -0.058 0.000 1.051 20 V CA 3.648 65.886 62.300 -0.103 0.000 1.036 20 V CB 0.132 31.987 31.823 0.053 0.000 0.654 20 V HN 0.474 8.576 8.190 -0.146 0.000 0.451 21 D N -0.863 119.509 120.400 -0.048 0.000 2.097 21 D HA -0.322 4.309 4.640 -0.016 0.000 0.195 21 D C 2.073 178.335 176.300 -0.064 0.000 0.989 21 D CA 3.447 57.425 54.000 -0.036 0.000 0.827 21 D CB -0.713 40.070 40.800 -0.029 0.000 0.966 21 D HN -0.274 8.135 8.370 -0.047 -0.067 0.456 22 E N 0.506 120.647 120.200 -0.098 0.000 2.031 22 E HA -0.275 4.023 4.350 -0.087 0.000 0.193 22 E C 2.443 178.961 176.600 -0.138 0.000 0.994 22 E CA 3.054 59.385 56.400 -0.114 0.000 0.800 22 E CB 0.158 29.773 29.700 -0.140 0.000 0.752 22 E HN -0.666 7.911 8.360 -0.108 -0.282 0.447 23 V N -0.240 119.556 119.914 -0.197 0.000 2.407 23 V HA -0.468 3.529 4.120 -0.205 0.000 0.248 23 V C 2.038 178.063 176.094 -0.116 0.000 1.055 23 V CA 3.518 65.697 62.300 -0.203 0.000 1.049 23 V CB -0.225 31.415 31.823 -0.305 0.000 0.662 23 V HN 0.009 8.061 8.190 -0.230 0.000 0.455 24 G N -1.463 107.290 108.800 -0.078 0.000 2.418 24 G HA2 -0.308 3.626 3.960 -0.043 0.000 0.217 24 G HA3 -0.308 3.767 3.960 -0.023 -0.130 0.217 24 G C 0.865 175.736 174.900 -0.048 0.000 1.158 24 G CA 2.423 47.497 45.100 -0.044 0.000 0.771 24 G HN 0.179 8.422 8.290 -0.079 0.000 0.545 25 G N 1.032 109.803 108.800 -0.049 0.000 2.418 25 G HA2 -0.336 3.605 3.960 -0.031 0.000 0.217 25 G HA3 -0.336 3.600 3.960 -0.041 0.000 0.217 25 G C 0.794 175.665 174.900 -0.047 0.000 1.158 25 G CA 1.644 46.719 45.100 -0.041 0.000 0.771 25 G HN -0.163 8.095 8.290 -0.054 0.000 0.545 26 E N 2.926 123.091 120.200 -0.060 0.000 2.072 26 E HA -0.303 4.016 4.350 -0.051 0.000 0.191 26 E C 1.874 178.440 176.600 -0.058 0.000 0.985 26 E CA 2.614 58.979 56.400 -0.058 0.000 0.801 26 E CB -0.290 29.372 29.700 -0.064 0.000 0.750 26 E HN -0.421 7.897 8.360 -0.070 0.000 0.452 27 A N -0.475 122.307 122.820 -0.062 0.000 1.873 27 A HA -0.259 4.030 4.320 -0.052 0.000 0.215 27 A C 1.920 179.482 177.584 -0.036 0.000 1.186 27 A CA 3.258 55.263 52.037 -0.054 0.000 0.616 27 A CB -0.483 18.477 19.000 -0.068 0.000 0.823 27 A HN -0.009 8.099 8.150 -0.070 0.000 0.442 28 L N -1.913 119.289 121.223 -0.035 0.000 2.093 28 L HA -0.253 4.083 4.340 -0.008 0.000 0.208 28 L C 2.024 178.865 176.870 -0.047 0.000 1.085 28 L CA 2.474 57.297 54.840 -0.029 0.000 0.755 28 L CB -0.352 41.690 42.059 -0.028 0.000 0.904 28 L HN -0.248 7.958 8.230 -0.040 0.000 0.435 29 G N -1.995 106.775 108.800 -0.050 0.000 2.421 29 G HA2 -0.381 3.546 3.960 -0.056 0.000 0.216 29 G HA3 -0.381 3.550 3.960 -0.048 0.000 0.216 29 G C 1.205 176.069 174.900 -0.060 0.000 1.171 29 G CA 1.964 47.033 45.100 -0.053 0.000 0.775 29 G HN -0.204 8.059 8.290 -0.046 0.000 0.543 30 R N 1.325 121.787 120.500 -0.062 0.000 2.096 30 R HA -0.332 3.949 4.340 -0.099 0.000 0.235 30 R C 2.113 178.362 176.300 -0.085 0.000 1.127 30 R CA 2.975 59.025 56.100 -0.084 0.000 0.968 30 R CB -0.133 30.117 30.300 -0.084 0.000 0.861 30 R HN -0.264 7.971 8.270 -0.058 0.000 0.440 31 L N 0.541 121.747 121.223 -0.028 0.000 2.012 31 L HA -0.285 4.119 4.340 0.107 0.000 0.210 31 L C 1.451 178.300 176.870 -0.035 0.000 1.073 31 L CA 3.563 58.422 54.840 0.032 0.000 0.748 31 L CB -0.169 41.928 42.059 0.063 0.000 0.891 31 L HN -0.101 8.117 8.230 -0.020 0.000 0.431 32 L N -2.971 118.225 121.223 -0.045 0.000 2.291 32 L HA -0.117 4.205 4.340 -0.031 0.000 0.214 32 L C 2.677 179.496 176.870 -0.085 0.000 1.120 32 L CA 2.931 57.744 54.840 -0.045 0.000 0.799 32 L CB -0.427 41.615 42.059 -0.027 0.000 0.925 32 L HN -0.558 7.646 8.230 -0.043 0.000 0.446 33 V N -1.271 118.576 119.914 -0.111 0.000 2.379 33 V HA -0.459 3.604 4.120 -0.094 0.000 0.243 33 V C 1.714 177.683 176.094 -0.209 0.000 1.035 33 V CA 4.068 66.292 62.300 -0.126 0.000 1.035 33 V CB 0.258 32.016 31.823 -0.110 0.000 0.673 33 V HN -0.538 7.465 8.190 -0.108 0.122 0.457 34 V N -1.150 118.565 119.914 -0.333 0.000 2.488 34 V HA -0.300 3.562 4.120 -0.430 0.000 0.246 34 V C -0.108 175.484 176.094 -0.836 0.000 1.046 34 V CA 2.932 64.880 62.300 -0.586 0.000 1.053 34 V CB 1.096 32.462 31.823 -0.762 0.000 0.679 34 V HN -0.292 7.717 8.190 -0.303 0.000 0.458 35 Y N -3.043 117.009 120.300 -0.414 0.000 2.837 35 Y HA 0.454 4.271 4.550 -1.223 0.000 0.356 35 Y C -1.999 173.369 175.900 -0.888 0.000 1.035 35 Y CA -3.574 53.916 58.100 -1.015 0.000 1.165 35 Y CB -1.023 36.768 38.460 -1.115 0.000 1.147 35 Y HN -0.433 7.559 8.280 -0.481 0.000 0.628 36 P HA 0.139 4.714 4.420 -0.101 -0.216 0.233 36 P C 0.524 177.849 177.300 0.043 0.000 1.167 36 P CA 1.230 64.279 63.100 -0.085 0.000 0.770 36 P CB 0.027 31.747 31.700 0.033 0.000 0.837 37 W N -2.435 118.917 121.300 0.086 0.000 2.525 37 W HA -0.090 4.575 4.660 0.008 0.000 0.259 37 W C 0.981 177.527 176.519 0.044 0.000 1.253 37 W CA 1.345 58.713 57.345 0.040 0.000 1.262 37 W CB -1.485 27.991 29.460 0.027 0.000 1.122 37 W HN -0.125 8.104 8.180 0.140 0.035 0.607 38 T N -0.826 113.663 114.554 -0.108 0.000 3.051 38 T HA -0.305 4.171 4.350 0.210 0.000 0.269 38 T C 1.653 176.500 174.700 0.245 0.000 1.127 38 T CA 2.032 64.195 62.100 0.104 0.000 1.107 38 T CB -0.359 68.548 68.868 0.066 0.000 0.898 38 T HN -0.263 7.710 8.240 -0.399 0.028 0.517 39 Q N 0.906 120.795 119.800 0.149 0.000 2.437 39 Q HA -0.236 4.338 4.340 0.391 0.000 0.210 39 Q C 1.945 177.947 176.000 0.004 0.000 0.972 39 Q CA 2.230 58.146 55.803 0.188 0.000 0.903 39 Q CB -0.407 28.397 28.738 0.110 0.000 0.967 39 Q HN -0.364 7.799 8.270 0.089 0.160 0.486 40 R N -0.392 119.997 120.500 -0.186 0.000 2.200 40 R HA -0.203 3.978 4.340 -0.265 0.000 0.234 40 R C 1.414 177.320 176.300 -0.656 0.000 1.127 40 R CA 2.585 58.431 56.100 -0.424 0.000 0.989 40 R CB -0.620 29.367 30.300 -0.520 0.000 0.869 40 R HN -0.642 7.484 8.270 -0.141 0.059 0.459 41 F N -3.156 116.489 119.950 -0.509 0.000 2.789 41 F HA 0.015 4.192 4.527 -0.584 0.000 0.300 41 F C -0.034 175.069 175.800 -1.161 0.000 1.132 41 F CA 1.162 58.610 58.000 -0.921 0.000 1.404 41 F CB 0.675 38.880 39.000 -1.325 0.000 1.114 41 F HN -0.939 6.930 8.300 -0.665 0.032 0.584 42 F N -4.700 115.098 119.950 -0.253 0.000 2.814 42 F HA 0.295 4.298 4.527 -0.874 0.000 0.326 42 F C 0.229 175.887 175.800 -0.238 0.000 1.159 42 F CA -1.338 56.326 58.000 -0.560 0.000 1.234 42 F CB 0.409 38.989 39.000 -0.700 0.000 1.016 42 F HN -0.262 7.681 8.300 -0.324 0.163 0.510 43 E N 0.956 121.131 120.200 -0.042 0.000 2.265 43 E HA -0.334 4.045 4.350 0.047 0.000 0.196 43 E C 1.286 177.947 176.600 0.103 0.000 0.996 43 E CA 3.005 59.422 56.400 0.028 0.000 0.832 43 E CB -0.448 29.245 29.700 -0.013 0.000 0.756 43 E HN 0.454 8.745 8.360 -0.115 0.000 0.491 44 S N -2.502 113.292 115.700 0.156 0.000 2.593 44 S HA -0.018 4.553 4.470 0.168 0.000 0.217 44 S C 0.789 175.636 174.600 0.411 0.000 0.966 44 S CA 1.019 59.365 58.200 0.242 0.000 0.914 44 S CB -0.310 63.031 63.200 0.236 0.000 0.776 44 S HN -0.081 8.266 8.310 0.115 0.032 0.523 45 F N 1.872 121.886 119.950 0.107 0.000 2.797 45 F HA -0.017 4.557 4.527 0.079 0.000 0.302 45 F C 0.097 175.931 175.800 0.056 0.000 1.130 45 F CA 0.517 58.571 58.000 0.091 0.000 1.387 45 F CB 0.316 39.385 39.000 0.114 0.000 1.107 45 F HN -0.657 7.766 8.300 0.480 0.165 0.577 46 G N -0.224 108.706 108.800 0.217 0.000 2.496 46 G HA2 -0.456 3.564 3.960 0.100 0.000 0.243 46 G HA3 -0.456 3.561 3.960 0.096 0.000 0.243 46 G C -1.483 173.481 174.900 0.106 0.000 1.176 46 G CA -0.478 44.695 45.100 0.121 0.000 0.940 46 G HN -0.774 7.597 8.290 0.219 0.051 0.573 47 D N 4.059 124.504 120.400 0.074 0.000 2.346 47 D HA 0.008 4.680 4.640 0.053 0.000 0.260 47 D C -0.276 176.060 176.300 0.060 0.000 1.252 47 D CA 0.257 54.291 54.000 0.056 0.000 0.895 47 D CB -0.210 40.611 40.800 0.035 0.000 1.097 47 D HN 0.078 8.486 8.370 0.063 0.000 0.489 48 L N 4.103 125.361 121.223 0.059 0.000 3.218 48 L HA 0.237 4.604 4.340 0.044 0.000 0.279 48 L C -0.136 176.753 176.870 0.032 0.000 1.287 48 L CA -1.399 53.472 54.840 0.050 0.000 1.024 48 L CB -0.426 41.673 42.059 0.067 0.000 1.409 48 L HN -0.132 8.133 8.230 0.058 0.000 0.580 49 S N -0.667 115.049 115.700 0.026 0.000 2.436 49 S HA -0.121 4.362 4.470 0.022 0.000 0.228 49 S C 0.028 174.634 174.600 0.011 0.000 1.014 49 S CA 1.651 59.862 58.200 0.019 0.000 0.950 49 S CB 0.756 63.967 63.200 0.018 0.000 0.784 49 S HN -0.306 8.299 8.310 0.027 -0.279 0.504 50 T N -4.065 110.493 114.554 0.007 0.000 2.883 50 T HA 0.526 4.875 4.350 -0.003 0.000 0.296 50 T C -2.040 172.655 174.700 -0.009 0.000 1.117 50 T CA -3.761 58.338 62.100 -0.002 0.000 1.006 50 T CB 1.882 70.748 68.868 -0.003 0.000 1.191 50 T HN -1.039 7.206 8.240 0.008 0.000 0.508 51 P HA -0.223 4.178 4.420 -0.032 0.000 0.215 51 P C 1.099 178.384 177.300 -0.024 0.000 1.157 51 P CA 2.767 65.850 63.100 -0.028 0.000 0.868 51 P CB 0.001 31.679 31.700 -0.038 0.000 0.788 52 D N -2.908 117.480 120.400 -0.019 0.000 2.149 52 D HA -0.243 4.385 4.640 -0.020 0.000 0.198 52 D C 2.099 178.393 176.300 -0.011 0.000 0.990 52 D CA 3.298 57.288 54.000 -0.016 0.000 0.839 52 D CB -0.760 40.032 40.800 -0.013 0.000 0.948 52 D HN 0.232 8.591 8.370 -0.018 0.000 0.460 53 A N -0.529 122.288 122.820 -0.005 0.000 1.898 53 A HA -0.292 4.029 4.320 0.002 0.000 0.216 53 A C 1.841 179.428 177.584 0.005 0.000 1.181 53 A CA 2.936 54.974 52.037 0.003 0.000 0.620 53 A CB -0.301 18.705 19.000 0.010 0.000 0.819 53 A HN -0.364 7.783 8.150 -0.004 0.000 0.442 54 V N -1.063 118.852 119.914 0.002 0.000 2.287 54 V HA -0.533 3.596 4.120 0.015 0.000 0.248 54 V C 2.896 178.984 176.094 -0.010 0.000 1.053 54 V CA 3.998 66.299 62.300 0.001 0.000 1.027 54 V CB -0.109 31.707 31.823 -0.011 0.000 0.646 54 V HN -0.180 8.009 8.190 -0.002 0.000 0.447 55 M N -3.682 115.907 119.600 -0.019 0.000 2.229 55 M HA -0.148 4.315 4.480 -0.029 0.000 0.264 55 M C 1.685 177.972 176.300 -0.020 0.000 1.063 55 M CA 0.731 56.016 55.300 -0.025 0.000 1.114 55 M CB -0.776 31.806 32.600 -0.030 0.000 1.387 55 M HN -0.243 8.035 8.290 -0.020 0.000 0.420 56 G N -5.470 103.321 108.800 -0.015 0.000 2.880 56 G HA2 0.014 3.963 3.960 -0.017 0.000 0.209 56 G HA3 0.014 3.966 3.960 -0.012 0.000 0.209 56 G C -0.485 174.408 174.900 -0.012 0.000 1.157 56 G CA -0.730 44.362 45.100 -0.014 0.000 0.779 56 G HN -0.555 7.707 8.290 -0.012 0.021 0.539 57 N N 2.758 121.455 118.700 -0.006 0.000 2.452 57 N HA 0.210 4.948 4.740 -0.003 0.000 0.266 57 N C -1.153 174.342 175.510 -0.025 0.000 1.209 57 N CA -2.208 50.840 53.050 -0.003 0.000 0.929 57 N CB 0.930 39.433 38.487 0.027 0.000 1.063 57 N HN -0.807 7.414 8.380 -0.003 0.157 0.472 58 P HA -0.186 4.205 4.420 -0.048 0.000 0.218 58 P C 1.000 178.235 177.300 -0.109 0.000 1.149 58 P CA 2.013 65.077 63.100 -0.061 0.000 0.817 58 P CB 0.407 32.072 31.700 -0.057 0.000 0.785 59 K N -2.179 118.109 120.400 -0.186 0.000 2.116 59 K HA -0.172 3.908 4.320 -0.399 0.000 0.203 59 K C 2.353 178.761 176.600 -0.321 0.000 1.052 59 K CA 3.114 59.136 56.287 -0.441 0.000 0.952 59 K CB -0.174 31.833 32.500 -0.821 0.000 0.729 59 K HN -0.302 8.050 8.250 -0.156 -0.196 0.446 60 V N 0.707 120.598 119.914 -0.037 0.000 2.295 60 V HA -0.569 3.665 4.120 0.189 0.000 0.246 60 V C 1.583 177.695 176.094 0.030 0.000 1.049 60 V CA 4.503 66.853 62.300 0.082 0.000 1.024 60 V CB -0.268 31.580 31.823 0.042 0.000 0.648 60 V HN -0.511 7.917 8.190 -0.018 -0.249 0.447 61 K N -1.116 119.278 120.400 -0.011 0.000 2.026 61 K HA -0.419 3.893 4.320 -0.014 0.000 0.208 61 K C 2.276 178.874 176.600 -0.003 0.000 1.048 61 K CA 3.780 60.058 56.287 -0.015 0.000 0.929 61 K CB -0.402 32.082 32.500 -0.027 0.000 0.713 61 K HN -0.360 7.876 8.250 -0.024 0.000 0.439 62 A N -1.466 121.345 122.820 -0.016 0.000 1.902 62 A HA -0.241 4.080 4.320 0.002 0.000 0.217 62 A C 2.141 179.770 177.584 0.074 0.000 1.181 62 A CA 3.014 55.053 52.037 0.003 0.000 0.623 62 A CB -0.787 18.189 19.000 -0.040 0.000 0.818 62 A HN -0.211 7.911 8.150 -0.047 0.000 0.443 63 H N -0.784 118.299 119.070 0.022 0.000 2.389 63 H HA -0.229 4.414 4.556 0.144 0.000 0.299 63 H C 2.249 177.635 175.328 0.095 0.000 1.081 63 H CA 2.797 58.921 56.048 0.127 0.000 1.345 63 H CB 0.164 30.103 29.762 0.295 0.000 1.393 63 H HN -0.113 8.271 8.280 0.173 0.000 0.520 64 G N -1.587 107.215 108.800 0.004 0.000 2.440 64 G HA2 -0.426 3.488 3.960 -0.077 0.000 0.218 64 G HA3 -0.426 3.570 3.960 -0.026 -0.052 0.218 64 G C 1.130 176.006 174.900 -0.039 0.000 1.154 64 G CA 2.056 47.127 45.100 -0.047 0.000 0.767 64 G HN 0.027 8.355 8.290 0.063 0.000 0.552 65 K N 1.296 121.688 120.400 -0.013 0.000 2.057 65 K HA -0.391 3.938 4.320 0.015 0.000 0.207 65 K C 2.188 178.802 176.600 0.022 0.000 1.049 65 K CA 3.394 59.686 56.287 0.009 0.000 0.931 65 K CB -0.234 32.274 32.500 0.014 0.000 0.714 65 K HN -0.283 7.965 8.250 -0.005 0.000 0.440 66 K N -0.143 120.255 120.400 -0.004 0.000 2.025 66 K HA -0.251 4.101 4.320 0.053 0.000 0.207 66 K C 2.353 178.959 176.600 0.009 0.000 1.049 66 K CA 3.066 59.362 56.287 0.016 0.000 0.933 66 K CB -0.008 32.512 32.500 0.034 0.000 0.714 66 K HN -0.718 7.431 8.250 -0.020 0.089 0.438 67 V N 0.190 120.045 119.914 -0.098 0.000 2.261 67 V HA -0.458 3.675 4.120 0.021 0.000 0.246 67 V C 2.044 178.194 176.094 0.093 0.000 1.047 67 V CA 4.147 66.428 62.300 -0.031 0.000 1.015 67 V CB 0.152 31.900 31.823 -0.126 0.000 0.642 67 V HN -0.114 7.950 8.190 -0.212 0.000 0.446 68 L N -1.521 119.752 121.223 0.083 0.000 2.291 68 L HA -0.140 4.327 4.340 0.212 0.000 0.214 68 L C 1.946 178.997 176.870 0.301 0.000 1.120 68 L CA 2.040 56.992 54.840 0.187 0.000 0.799 68 L CB -0.457 41.681 42.059 0.131 0.000 0.925 68 L HN -0.045 8.206 8.230 0.034 0.000 0.446 69 G N -1.160 107.763 108.800 0.205 0.000 2.402 69 G HA2 -0.377 3.726 3.960 0.240 0.000 0.216 69 G HA3 -0.377 3.676 3.960 0.155 0.000 0.216 69 G C 0.274 175.305 174.900 0.218 0.000 1.162 69 G CA 2.164 47.388 45.100 0.207 0.000 0.777 69 G HN -0.038 8.325 8.290 0.145 0.014 0.539 70 A N 2.190 125.139 122.820 0.215 0.000 1.930 70 A HA -0.240 4.182 4.320 0.170 0.000 0.217 70 A C 1.274 179.055 177.584 0.328 0.000 1.175 70 A CA 2.280 54.457 52.037 0.234 0.000 0.627 70 A CB -0.549 18.605 19.000 0.257 0.000 0.815 70 A HN -0.587 7.681 8.150 0.196 0.000 0.443 71 F N -0.203 119.856 119.950 0.182 0.000 2.095 71 F HA -0.492 4.167 4.527 0.219 0.000 0.298 71 F C 1.412 177.232 175.800 0.033 0.000 1.104 71 F CA 3.499 61.578 58.000 0.131 0.000 1.232 71 F CB 0.357 39.382 39.000 0.042 0.000 0.987 71 F HN -0.245 8.318 8.300 0.440 0.000 0.475 72 S N -1.832 114.068 115.700 0.333 0.000 2.359 72 S HA -0.374 4.042 4.470 -0.090 0.000 0.224 72 S C 2.857 177.464 174.600 0.012 0.000 1.035 72 S CA 3.295 61.610 58.200 0.192 0.000 1.018 72 S CB -0.496 63.046 63.200 0.571 0.000 0.876 72 S HN -0.077 8.523 8.310 0.484 0.000 0.448 73 D N 1.322 121.764 120.400 0.070 0.000 2.178 73 D HA -0.156 4.495 4.640 0.019 0.000 0.201 73 D C 2.681 178.947 176.300 -0.056 0.000 0.980 73 D CA 2.701 56.710 54.000 0.016 0.000 0.842 73 D CB -0.403 40.419 40.800 0.036 0.000 0.948 73 D HN -0.379 8.067 8.370 0.127 0.000 0.472 74 G N -0.994 107.748 108.800 -0.096 0.000 2.470 74 G HA2 -0.193 3.658 3.960 -0.182 0.000 0.220 74 G HA3 -0.193 3.720 3.960 -0.078 0.000 0.220 74 G C 1.101 175.884 174.900 -0.195 0.000 1.121 74 G CA 1.567 46.576 45.100 -0.151 0.000 0.766 74 G HN -0.266 7.895 8.290 -0.043 0.104 0.553 75 L N -0.179 120.849 121.223 -0.326 0.000 2.456 75 L HA -0.184 3.925 4.340 -0.385 0.000 0.224 75 L C 0.991 177.692 176.870 -0.282 0.000 1.148 75 L CA 1.314 55.929 54.840 -0.375 0.000 0.825 75 L CB -0.490 41.258 42.059 -0.518 0.000 0.937 75 L HN -0.649 7.233 8.230 -0.344 0.142 0.450 76 A N -3.176 119.458 122.820 -0.311 0.000 2.238 76 A HA -0.032 4.089 4.320 -0.331 0.000 0.208 76 A C 0.095 177.288 177.584 -0.651 0.000 1.177 76 A CA 0.829 52.591 52.037 -0.459 0.000 0.804 76 A CB 0.186 18.857 19.000 -0.550 0.000 0.823 76 A HN -0.725 7.208 8.150 -0.279 0.049 0.482 77 H N -2.861 116.116 119.070 -0.155 0.000 2.676 77 H HA 0.299 4.783 4.556 -0.120 0.000 0.238 77 H C 0.447 175.696 175.328 -0.132 0.000 1.276 77 H CA -1.223 54.738 56.048 -0.144 0.000 0.983 77 H CB -0.239 29.414 29.762 -0.181 0.000 2.000 77 H HN -0.481 7.507 8.280 -0.202 0.170 0.584 78 L N -0.663 120.517 121.223 -0.071 0.000 2.275 78 L HA -0.277 4.014 4.340 -0.083 0.000 0.215 78 L C 0.525 177.367 176.870 -0.047 0.000 1.119 78 L CA 2.364 57.156 54.840 -0.080 0.000 0.790 78 L CB -0.069 41.920 42.059 -0.117 0.000 0.919 78 L HN -0.100 8.062 8.230 -0.114 0.000 0.443 79 D N -2.989 117.392 120.400 -0.032 0.000 2.328 79 D HA 0.019 4.639 4.640 -0.034 0.000 0.221 79 D C -0.490 175.794 176.300 -0.027 0.000 1.072 79 D CA 1.058 55.042 54.000 -0.028 0.000 0.850 79 D CB -0.461 40.324 40.800 -0.025 0.000 0.922 79 D HN -0.173 8.162 8.370 -0.030 0.018 0.516 80 N N -0.565 118.124 118.700 -0.018 0.000 2.604 80 N HA 0.142 4.850 4.740 -0.053 0.000 0.284 80 N C -0.628 174.852 175.510 -0.051 0.000 1.716 80 N CA -0.256 52.768 53.050 -0.043 0.000 0.859 80 N CB 0.138 38.592 38.487 -0.055 0.000 1.403 80 N HN -0.449 7.764 8.380 -0.003 0.165 0.501 81 L N 0.408 121.621 121.223 -0.015 0.000 2.046 81 L HA -0.409 3.975 4.340 0.073 0.000 0.208 81 L C 1.521 178.444 176.870 0.088 0.000 1.077 81 L CA 3.542 58.423 54.840 0.068 0.000 0.747 81 L CB -0.117 41.993 42.059 0.085 0.000 0.896 81 L HN 0.152 8.370 8.230 -0.020 0.000 0.432 82 K N -1.917 118.476 120.400 -0.012 0.000 2.032 82 K HA -0.389 3.938 4.320 0.013 0.000 0.209 82 K C 2.397 178.989 176.600 -0.014 0.000 1.048 82 K CA 3.060 59.325 56.287 -0.038 0.000 0.927 82 K CB -0.767 31.611 32.500 -0.203 0.000 0.712 82 K HN 0.018 8.237 8.250 -0.051 0.000 0.441 83 G N -2.815 105.946 108.800 -0.064 0.000 2.418 83 G HA2 -0.209 3.720 3.960 -0.053 0.000 0.217 83 G HA3 -0.209 3.791 3.960 -0.105 -0.103 0.217 83 G C 1.883 176.696 174.900 -0.146 0.000 1.158 83 G CA 1.778 46.826 45.100 -0.086 0.000 0.771 83 G HN -0.621 7.807 8.290 -0.077 -0.184 0.545 84 T N 5.033 119.441 114.554 -0.244 0.000 2.788 84 T HA -0.356 3.716 4.350 -0.464 0.000 0.268 84 T C 1.239 175.638 174.700 -0.501 0.000 1.044 84 T CA 4.059 65.878 62.100 -0.469 0.000 1.139 84 T CB 0.117 68.583 68.868 -0.670 0.000 0.867 84 T HN -0.499 7.613 8.240 -0.214 0.000 0.454 85 F N -2.762 117.131 119.950 -0.095 0.000 2.695 85 F HA 0.186 4.670 4.527 -0.070 0.000 0.303 85 F C -0.254 175.530 175.800 -0.026 0.000 1.091 85 F CA -0.130 57.825 58.000 -0.074 0.000 1.300 85 F CB 0.554 39.486 39.000 -0.114 0.000 1.071 85 F HN -0.498 7.779 8.300 -0.015 0.015 0.578 86 A N 1.644 124.529 122.820 0.108 0.000 1.883 86 A HA -0.368 4.046 4.320 0.156 0.000 0.217 86 A C 1.421 179.067 177.584 0.104 0.000 1.186 86 A CA 3.703 55.808 52.037 0.114 0.000 0.624 86 A CB -0.602 18.440 19.000 0.070 0.000 0.822 86 A HN -0.673 7.502 8.150 0.041 0.000 0.444 87 T N -0.337 114.258 114.554 0.068 0.000 2.857 87 T HA -0.298 4.086 4.350 0.056 0.000 0.266 87 T C 1.768 176.534 174.700 0.110 0.000 1.048 87 T CA 3.796 65.934 62.100 0.063 0.000 1.139 87 T CB -0.224 68.661 68.868 0.029 0.000 0.874 87 T HN 0.069 8.333 8.240 0.041 0.000 0.455 88 L N 0.177 121.495 121.223 0.159 0.000 2.141 88 L HA -0.267 4.227 4.340 0.256 0.000 0.209 88 L C 1.965 179.022 176.870 0.312 0.000 1.094 88 L CA 2.863 57.859 54.840 0.260 0.000 0.763 88 L CB -0.444 41.796 42.059 0.302 0.000 0.908 88 L HN -0.341 7.978 8.230 0.149 0.000 0.437 89 S N 0.556 116.386 115.700 0.217 0.000 2.356 89 S HA -0.314 4.432 4.470 0.290 -0.103 0.223 89 S C 2.146 176.843 174.600 0.162 0.000 1.032 89 S CA 3.269 61.615 58.200 0.243 0.000 1.005 89 S CB -0.515 62.831 63.200 0.244 0.000 0.867 89 S HN 0.171 8.515 8.310 0.197 0.085 0.449 90 E N 1.467 121.728 120.200 0.102 0.000 2.085 90 E HA -0.366 3.982 4.350 -0.003 0.000 0.194 90 E C 2.458 179.052 176.600 -0.011 0.000 0.994 90 E CA 2.914 59.330 56.400 0.027 0.000 0.801 90 E CB -0.194 29.528 29.700 0.036 0.000 0.743 90 E HN -0.596 7.833 8.360 0.115 0.000 0.453 91 L N -0.102 121.147 121.223 0.044 0.000 2.017 91 L HA -0.366 3.943 4.340 -0.052 0.000 0.208 91 L C 1.805 178.627 176.870 -0.081 0.000 1.073 91 L CA 3.201 58.030 54.840 -0.017 0.000 0.745 91 L CB -0.168 41.894 42.059 0.006 0.000 0.894 91 L HN -0.488 7.799 8.230 0.094 0.000 0.432 92 H N -1.961 117.106 119.070 -0.004 0.000 2.423 92 H HA -0.250 4.325 4.556 0.033 0.000 0.297 92 H C 2.394 177.647 175.328 -0.125 0.000 1.075 92 H CA 4.522 60.608 56.048 0.063 0.000 1.342 92 H CB -0.251 29.744 29.762 0.387 0.000 1.395 92 H HN -0.092 8.382 8.280 0.323 0.000 0.530 93 C N -0.507 118.560 119.300 -0.388 0.000 2.543 93 C HA -0.348 3.617 4.460 -0.826 0.000 0.281 93 C C 0.368 175.130 174.990 -0.380 0.000 1.276 93 C CA 3.440 61.986 59.018 -0.787 0.000 1.700 93 C CB -0.173 26.830 27.740 -1.228 0.000 2.093 93 C HN -0.295 7.724 8.230 -0.335 0.010 0.488 94 D N -1.887 118.351 120.400 -0.270 0.000 2.194 94 D HA -0.095 4.494 4.640 -0.084 0.000 0.204 94 D C 1.546 177.676 176.300 -0.283 0.000 0.964 94 D CA 2.547 56.458 54.000 -0.150 0.000 0.846 94 D CB 0.146 40.931 40.800 -0.024 0.000 0.962 94 D HN -0.082 8.151 8.370 -0.228 0.000 0.490 95 K N -4.283 115.877 120.400 -0.401 0.000 2.380 95 K HA 0.154 4.287 4.320 -0.313 0.000 0.200 95 K C 1.319 177.569 176.600 -0.583 0.000 1.201 95 K CA -0.107 55.945 56.287 -0.391 0.000 0.916 95 K CB 1.398 33.798 32.500 -0.167 0.000 1.187 95 K HN -0.440 7.603 8.250 -0.345 0.000 0.498 96 L N -3.816 117.117 121.223 -0.484 0.000 2.375 96 L HA -0.091 4.135 4.340 -0.190 0.000 0.215 96 L C -0.396 176.383 176.870 -0.151 0.000 1.108 96 L CA 0.444 55.111 54.840 -0.289 0.000 0.830 96 L CB 0.507 42.395 42.059 -0.284 0.000 0.959 96 L HN -0.546 7.435 8.230 -0.415 0.000 0.457 97 H N -5.873 113.230 119.070 0.054 0.000 2.692 97 H HA -0.344 4.268 4.556 0.094 0.000 0.316 97 H C -0.736 174.735 175.328 0.237 0.000 1.176 97 H CA 0.618 56.740 56.048 0.122 0.000 1.142 97 H CB -3.488 26.335 29.762 0.101 0.000 1.475 97 H HN -0.460 7.429 8.280 -0.653 0.000 0.423 98 V N 0.663 120.703 119.914 0.210 0.000 2.368 98 V HA -0.102 4.065 4.120 0.079 0.000 0.266 98 V C -0.667 175.473 176.094 0.076 0.000 1.045 98 V CA -0.456 61.864 62.300 0.033 0.000 0.899 98 V CB 0.224 31.918 31.823 -0.214 0.000 1.006 98 V HN -0.536 7.761 8.190 0.178 0.000 0.470 99 D N 9.256 129.708 120.400 0.087 0.000 2.487 99 D HA -0.005 4.627 4.640 -0.014 0.000 0.243 99 D C -0.164 175.895 176.300 -0.402 0.000 1.154 99 D CA -1.623 52.343 54.000 -0.057 0.000 0.876 99 D CB 1.358 42.178 40.800 0.033 0.000 1.161 99 D HN 0.098 8.613 8.370 0.241 0.000 0.478 100 P HA -0.172 3.388 4.420 -1.433 0.000 0.228 100 P C 0.596 177.636 177.300 -0.434 0.000 1.151 100 P CA 1.464 64.127 63.100 -0.727 0.000 0.770 100 P CB 0.075 31.508 31.700 -0.445 0.000 0.786 101 E N -0.812 119.236 120.200 -0.253 0.000 2.160 101 E HA -0.379 3.914 4.350 -0.095 0.000 0.195 101 E C 1.647 178.160 176.600 -0.145 0.000 0.991 101 E CA 2.899 59.221 56.400 -0.130 0.000 0.810 101 E CB -0.623 29.046 29.700 -0.053 0.000 0.742 101 E HN -0.191 8.312 8.360 -0.218 -0.274 0.466 102 N N -1.144 117.413 118.700 -0.238 0.000 2.149 102 N HA -0.301 4.387 4.740 -0.086 0.000 0.188 102 N C 2.277 177.711 175.510 -0.126 0.000 1.019 102 N CA 3.267 56.202 53.050 -0.192 0.000 0.857 102 N CB -0.292 38.061 38.487 -0.223 0.000 0.997 102 N HN -0.259 7.941 8.380 -0.289 0.007 0.426 103 F N -1.906 118.011 119.950 -0.055 0.000 2.186 103 F HA -0.224 4.263 4.527 -0.067 0.000 0.299 103 F C 2.058 177.825 175.800 -0.056 0.000 1.090 103 F CA 2.392 60.347 58.000 -0.074 0.000 1.307 103 F CB -1.107 37.821 39.000 -0.121 0.000 1.019 103 F HN -0.372 7.464 8.300 -0.609 0.099 0.489 104 R N -0.607 119.948 120.500 0.092 0.000 2.075 104 R HA -0.336 4.045 4.340 0.068 0.000 0.232 104 R C 2.348 178.643 176.300 -0.007 0.000 1.126 104 R CA 3.564 59.689 56.100 0.041 0.000 0.963 104 R CB -0.126 30.180 30.300 0.011 0.000 0.858 104 R HN -0.761 7.431 8.270 0.043 0.103 0.435 105 L N -1.344 119.829 121.223 -0.083 0.000 2.046 105 L HA -0.344 3.835 4.340 -0.268 0.000 0.208 105 L C 1.995 178.839 176.870 -0.044 0.000 1.077 105 L CA 3.071 57.789 54.840 -0.204 0.000 0.747 105 L CB -0.463 41.354 42.059 -0.403 0.000 0.896 105 L HN -0.277 7.901 8.230 -0.088 0.000 0.432 106 L N -1.065 120.167 121.223 0.016 0.000 2.046 106 L HA -0.249 4.122 4.340 0.052 0.000 0.208 106 L C 1.809 178.696 176.870 0.029 0.000 1.077 106 L CA 2.779 57.646 54.840 0.046 0.000 0.747 106 L CB -0.593 41.511 42.059 0.074 0.000 0.896 106 L HN -0.138 8.107 8.230 0.024 0.000 0.432 107 G N -2.084 106.744 108.800 0.047 0.000 2.469 107 G HA2 -0.498 3.489 3.960 0.045 0.000 0.219 107 G HA3 -0.498 3.515 3.960 0.088 0.000 0.219 107 G C 1.003 175.949 174.900 0.077 0.000 1.150 107 G CA 2.454 47.593 45.100 0.064 0.000 0.763 107 G HN 0.004 8.332 8.290 0.063 0.000 0.561 108 N N 2.322 121.067 118.700 0.075 0.000 2.084 108 N HA -0.256 4.551 4.740 0.111 0.000 0.190 108 N C 2.503 178.075 175.510 0.102 0.000 1.030 108 N CA 2.822 55.933 53.050 0.101 0.000 0.849 108 N CB -0.346 38.208 38.487 0.112 0.000 1.012 108 N HN -0.501 7.912 8.380 0.055 0.000 0.423 109 V N 0.373 120.348 119.914 0.102 0.000 2.427 109 V HA -0.431 3.734 4.120 0.075 0.000 0.248 109 V C 1.613 177.710 176.094 0.005 0.000 1.051 109 V CA 4.258 66.601 62.300 0.071 0.000 1.048 109 V CB -0.051 31.822 31.823 0.083 0.000 0.666 109 V HN -0.444 7.808 8.190 0.105 0.000 0.456 110 L N 0.724 121.940 121.223 -0.012 0.000 2.046 110 L HA -0.315 3.980 4.340 -0.075 0.000 0.208 110 L C 1.321 178.156 176.870 -0.059 0.000 1.077 110 L CA 3.196 58.001 54.840 -0.057 0.000 0.747 110 L CB -0.408 41.582 42.059 -0.116 0.000 0.896 110 L HN -0.027 8.202 8.230 -0.002 0.000 0.432 111 V N -0.807 119.113 119.914 0.010 0.000 2.343 111 V HA -0.616 3.478 4.120 -0.043 0.000 0.247 111 V C 1.760 177.787 176.094 -0.111 0.000 1.051 111 V CA 4.912 67.221 62.300 0.013 0.000 1.036 111 V CB -0.391 31.553 31.823 0.202 0.000 0.654 111 V HN -0.424 7.797 8.190 0.052 0.000 0.451 112 C N -0.840 118.445 119.300 -0.026 0.000 2.425 112 C HA -0.468 3.984 4.460 -0.013 0.000 0.277 112 C C 2.134 177.075 174.990 -0.080 0.000 1.280 112 C CA 5.540 64.537 59.018 -0.035 0.000 1.744 112 C CB -0.464 27.271 27.740 -0.008 0.000 1.989 112 C HN -0.553 7.685 8.230 0.015 0.000 0.491 113 V N 1.375 121.233 119.914 -0.092 0.000 2.358 113 V HA -0.518 3.594 4.120 -0.014 0.000 0.246 113 V C 1.900 177.914 176.094 -0.133 0.000 1.047 113 V CA 4.696 66.951 62.300 -0.075 0.000 1.035 113 V CB -0.085 31.688 31.823 -0.083 0.000 0.658 113 V HN -0.056 8.004 8.190 -0.084 0.079 0.452 114 L N -1.286 119.768 121.223 -0.282 0.000 2.083 114 L HA -0.421 3.845 4.340 -0.123 0.000 0.209 114 L C 2.023 178.594 176.870 -0.499 0.000 1.083 114 L CA 3.121 57.741 54.840 -0.367 0.000 0.752 114 L CB -0.912 40.745 42.059 -0.669 0.000 0.899 114 L HN -0.050 8.001 8.230 -0.299 0.000 0.433 115 A N -0.855 121.544 122.820 -0.703 0.000 1.902 115 A HA -0.413 3.771 4.320 -0.227 0.000 0.217 115 A C 1.606 179.188 177.584 -0.003 0.000 1.181 115 A CA 3.060 54.931 52.037 -0.276 0.000 0.623 115 A CB -0.842 18.145 19.000 -0.021 0.000 0.818 115 A HN -0.117 7.608 8.150 -0.708 0.000 0.443 116 H N -0.532 118.469 119.070 -0.114 0.000 2.321 116 H HA -0.379 4.143 4.556 -0.056 0.000 0.300 116 H C 1.470 176.734 175.328 -0.106 0.000 1.087 116 H CA 3.041 59.040 56.048 -0.080 0.000 1.319 116 H CB 0.412 30.125 29.762 -0.080 0.000 1.379 116 H HN -0.321 7.992 8.280 0.055 0.000 0.501 117 H N -2.274 116.611 119.070 -0.310 0.000 2.357 117 H HA -0.210 4.008 4.556 -0.563 0.000 0.301 117 H C 1.212 176.207 175.328 -0.556 0.000 1.082 117 H CA 2.436 58.157 56.048 -0.545 0.000 1.342 117 H CB 0.625 29.973 29.762 -0.690 0.000 1.389 117 H HN -0.173 8.082 8.280 -0.040 0.000 0.511 118 F N -4.283 115.597 119.950 -0.116 0.000 2.749 118 F HA -0.006 4.431 4.527 -0.150 0.000 0.300 118 F C 0.151 175.933 175.800 -0.029 0.000 1.103 118 F CA 1.003 58.960 58.000 -0.071 0.000 1.342 118 F CB 1.222 40.261 39.000 0.066 0.000 1.098 118 F HN -0.434 7.871 8.300 0.009 0.000 0.586 119 G N 0.403 109.267 108.800 0.107 0.000 2.611 119 G HA2 -0.510 3.557 3.960 0.083 0.000 0.301 119 G HA3 -0.510 3.475 3.960 0.042 0.000 0.301 119 G C -0.383 174.618 174.900 0.167 0.000 1.233 119 G CA 0.994 46.151 45.100 0.095 0.000 0.993 119 G HN -0.309 8.013 8.290 0.052 0.000 0.553 120 K N 2.211 122.678 120.400 0.113 0.000 2.280 120 K HA -0.309 4.077 4.320 0.110 0.000 0.202 120 K C 0.897 177.569 176.600 0.120 0.000 1.047 120 K CA 2.146 58.496 56.287 0.105 0.000 0.942 120 K CB -0.556 31.983 32.500 0.064 0.000 0.739 120 K HN 0.309 8.606 8.250 0.079 0.000 0.457 121 E N -0.980 119.310 120.200 0.149 0.000 2.204 121 E HA -0.254 4.147 4.350 0.085 0.000 0.195 121 E C 0.828 177.522 176.600 0.158 0.000 0.990 121 E CA 1.588 58.068 56.400 0.133 0.000 0.821 121 E CB 0.272 30.058 29.700 0.144 0.000 0.750 121 E HN -0.768 7.662 8.360 0.160 0.026 0.477 122 F N 1.525 121.517 119.950 0.069 0.000 2.661 122 F HA 0.076 4.615 4.527 0.019 0.000 0.356 122 F C -0.868 174.966 175.800 0.057 0.000 1.244 122 F CA -1.283 56.751 58.000 0.057 0.000 1.290 122 F CB -0.951 38.111 39.000 0.104 0.000 1.677 122 F HN -0.523 7.874 8.300 0.382 0.132 0.649 123 T N 1.404 115.884 114.554 -0.124 0.000 2.766 123 T HA 0.321 4.652 4.350 -0.033 0.000 0.295 123 T C -0.634 173.947 174.700 -0.198 0.000 1.024 123 T CA -2.361 59.679 62.100 -0.100 0.000 1.018 123 T CB 0.098 68.929 68.868 -0.062 0.000 1.002 123 T HN -0.618 7.530 8.240 -0.106 0.029 0.532 124 P HA -0.007 4.347 4.420 -0.112 0.000 0.216 124 P C -0.516 176.710 177.300 -0.124 0.000 1.153 124 P CA 3.736 66.774 63.100 -0.103 0.000 0.858 124 P CB -1.744 29.930 31.700 -0.043 0.000 0.789 125 P HA -0.140 4.239 4.420 -0.069 0.000 0.217 125 P C 1.381 178.615 177.300 -0.109 0.000 1.151 125 P CA 2.874 65.923 63.100 -0.085 0.000 0.828 125 P CB -0.283 31.381 31.700 -0.060 0.000 0.788 126 V N -1.243 118.571 119.914 -0.166 0.000 2.358 126 V HA -0.571 3.518 4.120 -0.051 0.000 0.246 126 V C 1.554 177.485 176.094 -0.271 0.000 1.047 126 V CA 4.442 66.641 62.300 -0.170 0.000 1.035 126 V CB -0.337 31.371 31.823 -0.190 0.000 0.658 126 V HN -0.816 7.267 8.190 -0.179 0.000 0.452 127 Q N -0.080 119.348 119.800 -0.620 0.000 2.061 127 Q HA -0.432 3.547 4.340 -0.602 0.000 0.204 127 Q C 2.015 177.988 176.000 -0.044 0.000 0.984 127 Q CA 3.595 59.102 55.803 -0.493 0.000 0.846 127 Q CB -0.098 28.405 28.738 -0.391 0.000 0.902 127 Q HN 0.023 7.894 8.270 -0.665 0.000 0.421 128 A N -1.451 121.334 122.820 -0.059 0.000 1.908 128 A HA -0.336 3.997 4.320 0.022 0.000 0.218 128 A C 1.842 179.433 177.584 0.013 0.000 1.181 128 A CA 2.848 54.883 52.037 -0.004 0.000 0.627 128 A CB -1.030 17.955 19.000 -0.026 0.000 0.818 128 A HN -0.261 7.827 8.150 -0.102 0.000 0.445 129 A N -1.274 121.541 122.820 -0.008 0.000 1.877 129 A HA -0.280 4.004 4.320 -0.060 0.000 0.216 129 A C 2.051 179.604 177.584 -0.052 0.000 1.186 129 A CA 2.840 54.849 52.037 -0.048 0.000 0.620 129 A CB -0.734 18.215 19.000 -0.084 0.000 0.822 129 A HN -0.545 7.591 8.150 -0.023 0.000 0.443 130 Y N -2.031 118.313 120.300 0.073 0.000 2.274 130 Y HA -0.433 4.214 4.550 0.161 0.000 0.290 130 Y C 2.596 178.589 175.900 0.155 0.000 1.145 130 Y CA 4.423 62.626 58.100 0.172 0.000 1.203 130 Y CB -0.237 38.432 38.460 0.348 0.000 0.984 130 Y HN -0.387 8.066 8.280 0.288 0.000 0.533 131 Q N -1.790 118.152 119.800 0.237 0.000 2.124 131 Q HA -0.356 4.103 4.340 0.198 0.000 0.202 131 Q C 2.536 178.598 176.000 0.102 0.000 0.977 131 Q CA 3.077 58.981 55.803 0.167 0.000 0.850 131 Q CB -0.747 28.066 28.738 0.125 0.000 0.901 131 Q HN 0.136 8.535 8.270 0.214 0.000 0.429 132 K N -0.055 120.379 120.400 0.056 0.000 2.057 132 K HA -0.302 4.036 4.320 0.029 0.000 0.207 132 K C 2.659 179.262 176.600 0.006 0.000 1.049 132 K CA 3.589 59.888 56.287 0.020 0.000 0.931 132 K CB -0.196 32.300 32.500 -0.008 0.000 0.714 132 K HN -0.697 7.581 8.250 0.047 0.000 0.440 133 V N -0.602 119.304 119.914 -0.013 0.000 2.295 133 V HA -0.461 3.602 4.120 -0.093 0.000 0.246 133 V C 1.690 177.811 176.094 0.045 0.000 1.049 133 V CA 4.295 66.566 62.300 -0.048 0.000 1.024 133 V CB 0.015 31.755 31.823 -0.138 0.000 0.648 133 V HN -0.549 7.546 8.190 -0.019 0.083 0.447 134 V N -3.452 116.562 119.914 0.167 0.000 2.427 134 V HA -0.460 3.828 4.120 0.281 0.000 0.248 134 V C 1.384 177.538 176.094 0.100 0.000 1.051 134 V CA 3.900 66.324 62.300 0.207 0.000 1.048 134 V CB -0.615 31.348 31.823 0.233 0.000 0.666 134 V HN -0.099 8.207 8.190 0.194 0.000 0.456 135 A N 0.287 123.151 122.820 0.074 0.000 1.908 135 A HA -0.341 4.007 4.320 0.046 0.000 0.218 135 A C 1.589 179.177 177.584 0.007 0.000 1.181 135 A CA 3.242 55.305 52.037 0.042 0.000 0.627 135 A CB -0.809 18.217 19.000 0.042 0.000 0.818 135 A HN -0.177 8.023 8.150 0.084 0.000 0.445 136 G N -1.774 107.020 108.800 -0.010 0.000 2.402 136 G HA2 -0.313 3.628 3.960 -0.031 0.000 0.216 136 G HA3 -0.313 3.621 3.960 -0.043 0.000 0.216 136 G C 1.379 176.229 174.900 -0.084 0.000 1.162 136 G CA 1.855 46.931 45.100 -0.039 0.000 0.777 136 G HN -0.334 7.955 8.290 -0.002 0.000 0.539 137 V N 2.973 122.811 119.914 -0.126 0.000 2.295 137 V HA -0.550 3.351 4.120 -0.366 0.000 0.246 137 V C 1.573 177.462 176.094 -0.342 0.000 1.049 137 V CA 4.111 66.228 62.300 -0.306 0.000 1.024 137 V CB -0.171 31.464 31.823 -0.313 0.000 0.648 137 V HN -0.052 8.084 8.190 -0.089 0.000 0.447 138 A N -1.168 121.556 122.820 -0.160 0.000 1.902 138 A HA -0.384 3.830 4.320 -0.177 0.000 0.217 138 A C 2.021 179.574 177.584 -0.052 0.000 1.181 138 A CA 3.474 55.461 52.037 -0.083 0.000 0.623 138 A CB -0.771 18.269 19.000 0.067 0.000 0.818 138 A HN -0.126 7.977 8.150 -0.078 0.000 0.443 139 N N -1.632 117.047 118.700 -0.035 0.000 2.120 139 N HA -0.313 4.446 4.740 0.033 0.000 0.188 139 N C 1.812 177.328 175.510 0.010 0.000 1.024 139 N CA 2.541 55.594 53.050 0.004 0.000 0.852 139 N CB -0.470 38.020 38.487 0.007 0.000 1.003 139 N HN -0.141 8.216 8.380 -0.037 0.000 0.424 140 A N -0.680 122.106 122.820 -0.056 0.000 1.902 140 A HA -0.244 4.087 4.320 0.018 0.000 0.217 140 A C 2.413 179.990 177.584 -0.011 0.000 1.181 140 A CA 2.712 54.738 52.037 -0.018 0.000 0.623 140 A CB -0.156 18.857 19.000 0.023 0.000 0.818 140 A HN -0.369 7.725 8.150 -0.094 0.000 0.443 141 L N -2.938 118.138 121.223 -0.245 0.000 2.291 141 L HA -0.260 3.964 4.340 -0.194 0.000 0.214 141 L C 1.238 178.144 176.870 0.060 0.000 1.120 141 L CA 2.039 56.680 54.840 -0.331 0.000 0.799 141 L CB 0.044 41.408 42.059 -1.157 0.000 0.925 141 L HN -0.056 7.951 8.230 -0.371 0.000 0.446 142 A N -4.518 118.359 122.820 0.095 0.000 2.178 142 A HA -0.230 4.061 4.320 -0.048 0.000 0.211 142 A C 1.075 178.818 177.584 0.265 0.000 1.157 142 A CA 1.631 53.723 52.037 0.093 0.000 0.780 142 A CB -0.577 18.410 19.000 -0.021 0.000 0.828 142 A HN -0.420 7.624 8.150 0.032 0.125 0.476 143 H N -0.051 119.116 119.070 0.162 0.000 2.457 143 H HA -0.167 4.459 4.556 0.117 0.000 0.294 143 H C 1.053 176.496 175.328 0.192 0.000 1.064 143 H CA 2.725 58.858 56.048 0.142 0.000 1.330 143 H CB 0.338 30.153 29.762 0.088 0.000 1.395 143 H HN -0.645 7.669 8.280 0.319 0.157 0.541 144 K N -3.453 117.089 120.400 0.236 0.000 2.387 144 K HA 0.131 4.473 4.320 0.036 0.000 0.198 144 K C 0.028 176.768 176.600 0.233 0.000 1.022 144 K CA -1.548 54.830 56.287 0.151 0.000 1.128 144 K CB -0.433 32.151 32.500 0.141 0.000 0.853 144 K HN -0.587 7.867 8.250 0.341 0.000 0.523 145 Y N 0.295 120.664 120.300 0.116 0.000 2.578 145 Y HA -0.334 4.299 4.550 0.139 0.000 0.339 145 Y C 0.240 176.223 175.900 0.139 0.000 1.231 145 Y CA 1.560 59.730 58.100 0.118 0.000 1.461 145 Y CB 0.435 38.939 38.460 0.073 0.000 1.323 145 Y HN -0.743 7.851 8.280 0.609 0.052 0.590 146 H N 0.000 119.135 119.070 0.109 0.000 2.539 146 H HA 0.000 4.596 4.556 0.066 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 8.183 8.280 -0.161 0.000 0.496