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 1i16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPDLNSSTDS AASASAASDV SVESTAEATV CTVTLEKMSA GLGFSLEGGK DATA SEQUENCE GSLHGDKPLT INRIFKGAAS EQSETVQPGD EILQLGGTAM QGLTRFEAWN DATA SEQUENCE IIKALPDGPV TIVIRRKSLQ SKETTAAGDS 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 M HA 0.000 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 P HA 0.279 4.700 4.420 0.001 0.000 0.213 2 P C -0.771 176.529 177.300 0.001 0.000 1.176 2 P CA 1.012 64.112 63.100 0.001 0.000 0.894 2 P CB 0.442 32.142 31.700 0.001 0.000 0.771 3 D N -2.496 117.904 120.400 0.001 0.000 2.666 3 D HA 0.134 4.775 4.640 0.001 0.000 0.252 3 D C -0.327 175.973 176.300 0.001 0.000 1.143 3 D CA -1.104 52.896 54.000 0.001 0.000 1.096 3 D CB 1.226 42.026 40.800 0.001 0.000 1.260 3 D HN -0.416 7.954 8.370 0.001 0.000 0.633 4 L N -1.009 120.214 121.223 0.001 0.000 2.371 4 L HA -0.147 4.194 4.340 0.001 0.000 0.234 4 L C -0.145 176.726 176.870 0.001 0.000 1.230 4 L CA 0.487 55.327 54.840 0.001 0.000 0.825 4 L CB 0.679 42.738 42.059 0.001 0.000 1.157 4 L HN -0.024 8.207 8.230 0.001 0.000 0.565 5 N N -2.087 116.614 118.700 0.001 0.000 2.513 5 N HA -0.036 4.705 4.740 0.001 0.000 0.274 5 N C -0.610 174.901 175.510 0.001 0.000 1.189 5 N CA 0.541 53.592 53.050 0.001 0.000 0.975 5 N CB 0.562 39.050 38.487 0.001 0.000 1.157 5 N HN 0.153 8.534 8.380 0.001 0.000 0.465 6 S N 0.962 116.662 115.700 0.001 0.000 2.930 6 S HA -0.028 4.443 4.470 0.001 0.000 0.306 6 S C -1.165 173.436 174.600 0.001 0.000 1.238 6 S CA -0.318 57.883 58.200 0.001 0.000 1.000 6 S CB 1.188 64.388 63.200 0.001 0.000 1.342 6 S HN -0.196 8.115 8.310 0.001 0.000 0.575 7 S N 1.232 116.932 115.700 0.001 0.000 3.559 7 S HA -0.148 4.322 4.470 0.001 0.000 0.369 7 S C -1.090 173.510 174.600 0.001 0.000 0.987 7 S CA 1.774 59.975 58.200 0.001 0.000 1.187 7 S CB -0.463 62.737 63.200 0.001 0.000 0.914 7 S HN 0.322 8.633 8.310 0.001 0.000 0.480 8 T N -2.116 112.439 114.554 0.001 0.000 2.674 8 T HA 0.038 4.389 4.350 0.001 0.000 0.298 8 T C -1.734 172.967 174.700 0.001 0.000 1.775 8 T CA -0.543 61.558 62.100 0.001 0.000 0.960 8 T CB 1.252 70.121 68.868 0.001 0.000 1.976 8 T HN -0.504 7.737 8.240 0.001 -0.001 0.459 9 D N 2.356 122.757 120.400 0.001 0.000 2.581 9 D HA -0.071 4.569 4.640 0.001 0.000 0.238 9 D C -0.051 176.250 176.300 0.001 0.000 1.145 9 D CA 0.924 54.925 54.000 0.001 0.000 0.866 9 D CB 0.509 41.310 40.800 0.001 0.000 1.151 9 D HN 0.025 8.396 8.370 0.001 0.000 0.500 10 S N 4.041 119.742 115.700 0.001 0.000 2.711 10 S HA -0.234 4.237 4.470 0.001 0.000 0.335 10 S C -0.944 173.657 174.600 0.001 0.000 1.175 10 S CA 1.785 59.986 58.200 0.001 0.000 1.372 10 S CB -0.606 62.594 63.200 0.001 0.000 1.337 10 S HN 0.249 8.560 8.310 0.001 0.000 0.572 11 A N 5.511 128.331 122.820 0.001 0.000 3.300 11 A HA 0.052 4.373 4.320 0.001 0.000 0.300 11 A C -1.822 175.763 177.584 0.001 0.000 1.099 11 A CA -0.037 52.001 52.037 0.001 0.000 0.846 11 A CB 0.906 19.907 19.000 0.002 0.000 1.255 11 A HN -0.228 7.922 8.150 0.001 0.000 0.519 12 A N 1.363 124.184 122.820 0.001 0.000 2.335 12 A HA 0.414 4.734 4.320 0.001 0.000 0.304 12 A C -0.141 177.443 177.584 0.001 0.000 1.118 12 A CA -0.510 51.528 52.037 0.001 0.000 0.757 12 A CB 1.660 20.660 19.000 0.001 0.000 1.188 12 A HN -0.236 7.915 8.150 0.001 0.000 0.460 13 S N 3.616 119.317 115.700 0.001 0.000 2.558 13 S HA -0.065 4.406 4.470 0.001 0.000 0.293 13 S C -0.274 174.327 174.600 0.001 0.000 1.292 13 S CA 0.410 58.611 58.200 0.001 0.000 1.063 13 S CB 0.486 63.687 63.200 0.002 0.000 0.831 13 S HN 0.289 8.600 8.310 0.002 0.000 0.499 14 A N 5.287 128.107 122.820 0.001 0.000 2.083 14 A HA 0.060 4.381 4.320 0.001 0.000 0.209 14 A C -0.641 176.943 177.584 0.000 0.000 1.969 14 A CA -0.087 51.950 52.037 0.001 0.000 0.933 14 A CB 0.526 19.526 19.000 0.000 0.000 1.304 14 A HN 0.192 8.343 8.150 0.001 0.000 0.621 15 S N -0.865 114.835 115.700 0.000 0.000 3.667 15 S HA -0.187 4.283 4.470 -0.000 0.000 0.749 15 S C -1.149 173.451 174.600 -0.000 0.000 1.786 15 S CA 0.284 58.484 58.200 0.000 0.000 1.763 15 S CB 0.347 63.547 63.200 0.000 0.000 0.356 15 S HN -0.127 8.183 8.310 0.000 0.000 0.963 16 A N 0.942 123.762 122.820 -0.000 0.000 2.443 16 A HA 0.169 4.489 4.320 -0.000 0.000 0.278 16 A C -1.758 175.826 177.584 -0.000 0.000 1.252 16 A CA 0.036 52.073 52.037 -0.000 0.000 0.816 16 A CB 1.524 20.523 19.000 -0.001 0.000 1.369 16 A HN 0.156 8.305 8.150 -0.000 0.000 0.446 17 A N -1.543 121.276 122.820 -0.001 0.000 2.511 17 A HA 0.224 4.543 4.320 -0.001 0.000 0.293 17 A C -0.286 177.298 177.584 -0.001 0.000 1.098 17 A CA -0.206 51.830 52.037 -0.001 0.000 0.643 17 A CB 0.460 19.460 19.000 -0.000 0.000 1.302 17 A HN 0.175 8.324 8.150 -0.001 0.000 0.446 18 S N -2.216 113.483 115.700 -0.001 0.000 3.844 18 S HA -0.399 4.070 4.470 -0.002 0.000 0.256 18 S C -0.722 173.877 174.600 -0.002 0.000 1.740 18 S CA 1.839 60.039 58.200 -0.001 0.000 3.913 18 S CB -0.773 62.426 63.200 -0.001 0.000 0.658 18 S HN 0.254 8.564 8.310 -0.001 0.000 0.463 19 D N 4.242 124.642 120.400 -0.002 0.000 2.255 19 D HA 0.197 4.836 4.640 -0.002 0.000 0.249 19 D C -0.801 175.498 176.300 -0.002 0.000 1.078 19 D CA 0.356 54.355 54.000 -0.002 0.000 0.896 19 D CB 1.158 41.958 40.800 -0.002 0.000 1.194 19 D HN -0.042 8.293 8.370 -0.001 0.035 0.429 20 V N 0.841 120.754 119.914 -0.002 0.000 2.789 20 V HA 0.282 4.400 4.120 -0.002 0.000 0.311 20 V C -1.299 174.793 176.094 -0.002 0.000 1.073 20 V CA -0.835 61.464 62.300 -0.002 0.000 0.921 20 V CB 2.567 34.388 31.823 -0.002 0.000 1.009 20 V HN 0.089 8.277 8.190 -0.002 0.000 0.426 21 S N 5.795 121.494 115.700 -0.002 0.000 2.810 21 S HA 0.226 4.695 4.470 -0.002 0.000 0.315 21 S C -1.272 173.327 174.600 -0.002 0.000 1.138 21 S CA -1.079 57.120 58.200 -0.002 0.000 0.889 21 S CB 0.851 64.050 63.200 -0.002 0.000 1.236 21 S HN -0.261 8.048 8.310 -0.002 0.000 0.548 22 V N 0.684 120.597 119.914 -0.002 0.000 5.198 22 V HA -0.150 3.968 4.120 -0.003 0.000 0.348 22 V C -0.646 175.447 176.094 -0.003 0.000 0.661 22 V CA -0.247 62.052 62.300 -0.003 0.000 1.358 22 V CB -1.417 30.404 31.823 -0.003 0.000 1.628 22 V HN 0.238 8.427 8.190 -0.002 0.000 0.466 23 E N 1.633 121.831 120.200 -0.003 0.000 2.521 23 E HA -0.172 4.176 4.350 -0.003 0.000 0.270 23 E C -0.454 176.144 176.600 -0.004 0.000 1.082 23 E CA 0.394 56.792 56.400 -0.003 0.000 0.997 23 E CB 0.238 29.936 29.700 -0.003 0.000 0.990 23 E HN -0.091 8.267 8.360 -0.003 0.000 0.458 24 S N 2.644 118.341 115.700 -0.004 0.000 2.632 24 S HA -0.100 4.367 4.470 -0.004 0.000 0.254 24 S C -0.218 174.379 174.600 -0.004 0.000 1.291 24 S CA 0.149 58.346 58.200 -0.004 0.000 0.974 24 S CB 0.662 63.859 63.200 -0.005 0.000 1.016 24 S HN 0.153 8.461 8.310 -0.004 0.000 0.579 25 T N -1.661 112.890 114.554 -0.005 0.000 2.916 25 T HA 0.040 4.387 4.350 -0.005 0.000 0.292 25 T C -0.565 174.132 174.700 -0.005 0.000 1.064 25 T CA -1.015 61.082 62.100 -0.005 0.000 1.011 25 T CB 0.845 69.710 68.868 -0.005 0.000 1.152 25 T HN -0.178 8.059 8.240 -0.005 0.000 0.510 26 A N 1.020 123.837 122.820 -0.005 0.000 2.744 26 A HA -0.367 3.949 4.320 -0.005 0.000 0.300 26 A C -1.016 176.565 177.584 -0.006 0.000 1.512 26 A CA 1.095 53.128 52.037 -0.006 0.000 0.851 26 A CB -1.046 17.951 19.000 -0.006 0.000 0.987 26 A HN 0.454 8.601 8.150 -0.005 0.000 0.507 27 E N -5.449 114.748 120.200 -0.005 0.000 3.702 27 E HA -0.417 3.930 4.350 -0.005 0.000 0.159 27 E C -2.059 174.537 176.600 -0.006 0.000 1.963 27 E CA 0.155 56.552 56.400 -0.005 0.000 0.824 27 E CB -0.428 29.269 29.700 -0.005 0.000 1.065 27 E HN 0.135 8.460 8.360 -0.005 0.032 0.346 28 A N 3.497 126.314 122.820 -0.006 0.000 2.343 28 A HA 0.713 5.195 4.320 -0.006 -0.166 0.316 28 A C -1.106 176.474 177.584 -0.006 0.000 1.104 28 A CA -1.295 50.738 52.037 -0.006 0.000 0.768 28 A CB 3.325 22.322 19.000 -0.006 0.000 1.213 28 A HN -0.043 8.104 8.150 -0.005 0.000 0.456 29 T N 1.246 115.796 114.554 -0.006 0.000 2.933 29 T HA 0.366 4.713 4.350 -0.006 0.000 0.305 29 T C -1.924 172.772 174.700 -0.007 0.000 1.092 29 T CA -1.244 60.852 62.100 -0.006 0.000 1.008 29 T CB 2.617 71.480 68.868 -0.007 0.000 1.102 29 T HN 0.129 8.365 8.240 -0.007 0.000 0.469 30 V N 1.969 121.879 119.914 -0.006 0.000 2.732 30 V HA 0.637 4.959 4.120 -0.006 -0.205 0.310 30 V C 0.326 176.414 176.094 -0.009 0.000 1.053 30 V CA -1.489 60.807 62.300 -0.007 0.000 0.957 30 V CB 2.482 34.302 31.823 -0.005 0.000 1.018 30 V HN 0.226 8.413 8.190 -0.006 0.000 0.452 31 C N 8.132 127.426 119.300 -0.010 0.000 2.814 31 C HA 0.293 4.745 4.460 -0.014 0.000 0.269 31 C C -1.077 173.902 174.990 -0.017 0.000 1.090 31 C CA -2.009 57.000 59.018 -0.014 0.000 1.492 31 C CB -0.312 27.418 27.740 -0.017 0.000 1.825 31 C HN 1.111 9.227 8.230 -0.009 0.109 0.442 32 T N 6.974 121.518 114.554 -0.016 0.000 2.779 32 T HA 0.301 4.835 4.350 -0.017 -0.194 0.296 32 T C -0.551 174.134 174.700 -0.026 0.000 0.938 32 T CA 0.760 62.849 62.100 -0.018 0.000 1.119 32 T CB 0.139 68.999 68.868 -0.012 0.000 0.891 32 T HN 0.233 8.465 8.240 -0.013 0.000 0.526 33 V N 4.577 124.469 119.914 -0.036 0.000 3.159 33 V HA 0.576 4.674 4.120 -0.037 0.000 0.308 33 V C -1.717 174.342 176.094 -0.058 0.000 1.190 33 V CA -3.121 59.151 62.300 -0.046 0.000 1.037 33 V CB 3.812 35.601 31.823 -0.057 0.000 1.060 33 V HN 0.471 8.638 8.190 -0.038 0.000 0.437 34 T N 0.715 115.234 114.554 -0.059 0.000 2.797 34 T HA 0.898 5.349 4.350 -0.067 -0.142 0.279 34 T C -0.804 173.844 174.700 -0.086 0.000 0.991 34 T CA -1.521 60.540 62.100 -0.064 0.000 0.979 34 T CB 1.053 69.896 68.868 -0.042 0.000 0.943 34 T HN -0.124 8.086 8.240 -0.051 0.000 0.444 35 L N 2.455 123.608 121.223 -0.116 0.000 2.397 35 L HA 0.395 4.662 4.340 -0.121 0.000 0.266 35 L C -0.756 176.068 176.870 -0.077 0.000 1.040 35 L CA -2.263 52.495 54.840 -0.136 0.000 0.800 35 L CB 3.044 44.946 42.059 -0.261 0.000 1.324 35 L HN 0.980 9.004 8.230 -0.116 0.136 0.469 36 E N -2.064 118.104 120.200 -0.054 0.000 2.129 36 E HA 0.411 4.948 4.350 -0.019 -0.198 0.268 36 E C -0.980 175.623 176.600 0.006 0.000 0.900 36 E CA -1.951 54.439 56.400 -0.018 0.000 0.755 36 E CB 1.431 31.127 29.700 -0.006 0.000 1.117 36 E HN 0.165 8.487 8.360 -0.064 0.000 0.410 37 K N 7.647 128.054 120.400 0.012 0.000 2.228 37 K HA 0.047 4.404 4.320 0.060 0.000 0.284 37 K C -1.266 175.356 176.600 0.036 0.000 1.088 37 K CA -0.779 55.529 56.287 0.035 0.000 0.941 37 K CB -1.109 31.405 32.500 0.023 0.000 1.158 37 K HN 0.820 8.960 8.250 0.002 0.111 0.438 38 M N 1.252 120.884 119.600 0.054 0.000 1.794 38 M HA 0.401 4.903 4.480 0.038 0.000 0.292 38 M C 0.380 176.723 176.300 0.071 0.000 0.966 38 M CA 1.244 56.573 55.300 0.049 0.000 1.072 38 M CB 0.621 33.245 32.600 0.040 0.000 2.031 38 M HN -0.156 8.178 8.290 0.074 0.000 0.719 39 S N 1.669 117.432 115.700 0.104 0.000 2.710 39 S HA -0.072 4.463 4.470 0.108 0.000 0.224 39 S C -0.727 173.971 174.600 0.164 0.000 0.948 39 S CA 0.653 58.935 58.200 0.137 0.000 0.949 39 S CB 0.002 63.313 63.200 0.186 0.000 0.778 39 S HN -0.028 8.347 8.310 0.109 0.000 0.498 40 A N -1.372 121.523 122.820 0.124 0.000 2.815 40 A HA -0.229 4.122 4.320 0.052 0.000 0.292 40 A C -1.406 176.287 177.584 0.181 0.000 1.457 40 A CA 0.849 52.950 52.037 0.107 0.000 0.735 40 A CB -1.130 17.929 19.000 0.099 0.000 1.056 40 A HN 0.134 8.229 8.150 0.096 0.113 0.474 41 G N -5.624 103.308 108.800 0.221 0.000 2.207 41 G HA2 -0.200 3.877 3.960 0.196 0.000 0.193 41 G HA3 -0.200 4.166 3.960 0.677 0.000 0.193 41 G C -0.998 174.318 174.900 0.693 0.000 1.050 41 G CA -0.674 44.719 45.100 0.489 0.000 0.780 41 G HN -0.318 8.075 8.290 0.172 0.000 0.504 42 L N -5.319 116.148 121.223 0.406 0.000 3.991 42 L HA -0.508 4.073 4.340 0.133 -0.161 0.437 42 L C 0.268 177.277 176.870 0.232 0.000 1.138 42 L CA 1.046 56.034 54.840 0.246 0.000 0.964 42 L CB -2.761 39.336 42.059 0.064 0.000 1.867 42 L HN 0.084 8.476 8.230 0.271 0.000 1.028 43 G N -7.117 101.855 108.800 0.287 0.000 2.186 43 G HA2 -0.349 3.951 3.960 0.567 0.000 0.266 43 G HA3 -0.349 3.732 3.960 0.202 0.000 0.266 43 G C -1.297 173.331 174.900 -0.454 0.000 0.982 43 G CA 0.929 46.134 45.100 0.176 0.000 0.670 43 G HN 0.158 8.609 8.290 0.362 0.056 0.533 44 F N -2.927 116.687 119.950 -0.560 0.000 2.588 44 F HA 0.989 5.009 4.527 -1.118 -0.163 0.314 44 F C -2.289 172.921 175.800 -0.983 0.000 1.069 44 F CA -3.932 53.591 58.000 -0.795 0.000 0.931 44 F CB 3.272 42.005 39.000 -0.444 0.000 1.260 44 F HN -0.031 8.386 8.300 0.513 0.191 0.465 45 S N 0.322 115.106 115.700 -1.526 0.000 2.536 45 S HA 0.245 2.689 4.470 -3.376 0.000 0.287 45 S C -2.026 171.661 174.600 -1.522 0.000 1.101 45 S CA -1.980 55.048 58.200 -1.953 0.000 0.950 45 S CB 2.729 65.328 63.200 -1.002 0.000 1.056 45 S HN -0.211 7.468 8.310 -1.050 0.000 0.481 46 L N 5.276 125.598 121.223 -1.502 0.000 2.309 46 L HA 0.600 4.729 4.340 -0.645 -0.176 0.282 46 L C -0.080 176.487 176.870 -0.504 0.000 1.036 46 L CA -0.328 54.052 54.840 -0.766 0.000 0.806 46 L CB 2.065 43.808 42.059 -0.527 0.000 1.220 46 L HN 0.399 7.419 8.230 -2.017 0.000 0.429 47 E N 2.696 122.686 120.200 -0.349 0.000 2.288 47 E HA 0.339 4.503 4.350 -0.310 0.000 0.268 47 E C -1.042 175.447 176.600 -0.185 0.000 0.885 47 E CA -1.986 54.253 56.400 -0.268 0.000 0.767 47 E CB 3.923 33.490 29.700 -0.222 0.000 1.220 47 E HN 1.119 9.155 8.360 -0.313 0.137 0.427 48 G N 1.328 110.034 108.800 -0.158 0.000 2.927 48 G HA2 0.111 4.021 3.960 -0.083 0.000 0.111 48 G HA3 0.111 4.018 3.960 -0.089 0.000 0.111 48 G C -2.257 172.599 174.900 -0.074 0.000 1.198 48 G CA 0.607 45.649 45.100 -0.098 0.000 1.382 48 G HN 0.135 8.313 8.290 -0.187 0.000 0.663 49 G N -0.998 107.773 108.800 -0.048 0.000 1.974 49 G HA2 0.094 4.048 3.960 -0.011 0.000 0.303 49 G HA3 0.094 4.050 3.960 -0.007 0.000 0.303 49 G C -1.470 173.435 174.900 0.009 0.000 2.080 49 G CA -0.260 44.832 45.100 -0.014 0.000 0.896 49 G HN -0.221 8.041 8.290 -0.046 0.000 0.514 50 K N 0.853 121.270 120.400 0.029 0.000 2.339 50 K HA -0.163 4.176 4.320 0.032 0.000 0.260 50 K C -0.974 175.651 176.600 0.041 0.000 0.989 50 K CA 0.836 57.148 56.287 0.041 0.000 0.888 50 K CB 0.756 33.296 32.500 0.067 0.000 0.983 50 K HN -0.183 8.089 8.250 0.037 0.000 0.515 51 G N -1.128 107.698 108.800 0.043 0.000 2.890 51 G HA2 0.134 4.122 3.960 0.047 0.000 0.199 51 G HA3 0.134 4.123 3.960 0.047 0.000 0.199 51 G C -1.371 173.561 174.900 0.054 0.000 1.729 51 G CA 0.014 45.143 45.100 0.048 0.000 0.767 51 G HN 0.441 8.757 8.290 0.043 0.000 0.804 52 S N -0.632 115.107 115.700 0.065 0.000 2.703 52 S HA 0.034 4.535 4.470 0.051 0.000 0.188 52 S C -1.213 173.440 174.600 0.088 0.000 0.797 52 S CA 0.196 58.435 58.200 0.065 0.000 0.888 52 S CB 0.890 64.124 63.200 0.056 0.000 1.605 52 S HN -0.062 8.289 8.310 0.070 0.000 0.553 53 L N -1.290 119.978 121.223 0.076 0.000 4.179 53 L HA -0.325 4.046 4.340 0.051 0.000 0.418 53 L C -1.252 175.696 176.870 0.129 0.000 1.168 53 L CA 1.143 56.029 54.840 0.077 0.000 0.972 53 L CB -1.305 40.795 42.059 0.068 0.000 2.005 53 L HN -0.102 8.164 8.230 0.060 0.000 0.935 54 H N -3.698 115.378 119.070 0.009 0.000 3.480 54 H HA 0.230 4.789 4.556 0.006 0.000 0.257 54 H C 0.575 175.907 175.328 0.007 0.000 1.196 54 H CA 1.197 57.249 56.048 0.007 0.000 1.100 54 H CB 1.239 31.005 29.762 0.007 0.000 1.683 54 H HN -0.017 8.307 8.280 0.139 0.040 0.702 55 G N -0.877 107.936 108.800 0.022 0.000 3.009 55 G HA2 0.011 3.945 3.960 -0.044 0.000 0.183 55 G HA3 0.011 3.989 3.960 0.030 0.000 0.183 55 G C -1.459 173.434 174.900 -0.012 0.000 1.613 55 G CA 0.254 45.351 45.100 -0.004 0.000 0.910 55 G HN -0.313 8.005 8.290 0.046 0.000 0.785 56 D N -0.639 119.763 120.400 0.004 0.000 2.234 56 D HA 0.113 4.754 4.640 0.001 0.000 0.164 56 D C -2.237 174.064 176.300 0.002 0.000 1.026 56 D CA 0.732 54.731 54.000 -0.001 0.000 0.924 56 D CB 1.823 42.616 40.800 -0.012 0.000 3.628 56 D HN -0.062 8.317 8.370 0.016 0.000 0.486 57 K N 2.802 123.205 120.400 0.004 0.000 2.423 57 K HA 0.495 4.859 4.320 -0.005 -0.047 0.234 57 K C -1.864 174.731 176.600 -0.009 0.000 1.051 57 K CA -1.927 54.359 56.287 -0.001 0.000 1.021 57 K CB -0.791 31.713 32.500 0.007 0.000 1.474 57 K HN 0.142 8.396 8.250 0.007 0.000 0.474 58 P HA 0.080 4.493 4.420 -0.011 0.000 0.244 58 P C -1.174 176.107 177.300 -0.032 0.000 1.769 58 P CA -1.056 62.033 63.100 -0.018 0.000 1.102 58 P CB -1.730 29.959 31.700 -0.017 0.000 1.937 59 L N 4.419 125.620 121.223 -0.037 0.000 2.558 59 L HA -0.342 4.052 4.340 -0.089 -0.107 0.301 59 L C -0.134 176.692 176.870 -0.075 0.000 1.267 59 L CA 1.989 56.787 54.840 -0.070 0.000 0.854 59 L CB 0.142 42.161 42.059 -0.067 0.000 1.103 59 L HN -0.172 8.010 8.230 -0.024 0.034 0.522 60 T N -2.890 111.594 114.554 -0.115 0.000 2.868 60 T HA 0.592 5.059 4.350 -0.068 -0.157 0.306 60 T C -0.768 173.831 174.700 -0.167 0.000 1.224 60 T CA -1.883 60.156 62.100 -0.103 0.000 1.012 60 T CB 3.211 72.030 68.868 -0.080 0.000 1.221 60 T HN 0.849 8.928 8.240 -0.150 0.071 0.499 61 I N 2.152 122.643 120.570 -0.132 0.000 2.471 61 I HA 0.239 4.405 4.170 -0.364 -0.215 0.286 61 I C -0.118 175.891 176.117 -0.179 0.000 1.079 61 I CA 0.586 61.768 61.300 -0.197 0.000 1.398 61 I CB -0.168 37.800 38.000 -0.054 0.000 1.403 61 I HN 0.056 8.503 8.210 -0.071 -0.279 0.530 62 N N 8.468 127.023 118.700 -0.242 0.000 2.606 62 N HA 0.102 4.774 4.740 -0.114 0.000 0.208 62 N C 0.292 175.727 175.510 -0.125 0.000 1.046 62 N CA 0.584 53.538 53.050 -0.159 0.000 0.891 62 N CB 1.182 39.573 38.487 -0.161 0.000 1.344 62 N HN 0.347 8.511 8.380 -0.360 0.000 0.437 63 R N 1.169 121.563 120.500 -0.176 0.000 2.332 63 R HA 0.216 4.585 4.340 0.048 0.000 0.306 63 R C -1.758 174.409 176.300 -0.221 0.000 1.117 63 R CA -1.314 54.771 56.100 -0.025 0.000 1.108 63 R CB 0.222 30.626 30.300 0.174 0.000 1.126 63 R HN -0.509 7.584 8.270 -0.294 0.000 0.548 64 I N 3.892 124.394 120.570 -0.113 0.000 2.440 64 I HA 0.116 4.095 4.170 -0.507 -0.112 0.294 64 I C -0.091 176.106 176.117 0.132 0.000 0.995 64 I CA -0.165 61.014 61.300 -0.202 0.000 1.306 64 I CB 1.330 39.296 38.000 -0.057 0.000 1.407 64 I HN 0.167 8.369 8.210 -0.014 0.000 0.501 65 F N 5.960 125.945 119.950 0.058 0.000 2.518 65 F HA 0.399 4.945 4.527 0.032 0.000 0.338 65 F C -0.473 175.352 175.800 0.041 0.000 1.065 65 F CA -2.683 55.346 58.000 0.048 0.000 1.012 65 F CB 1.411 40.451 39.000 0.066 0.000 1.297 65 F HN 0.913 8.912 8.300 -0.322 0.107 0.489 66 K N 0.714 121.265 120.400 0.252 0.000 2.316 66 K HA 0.095 4.482 4.320 0.113 0.000 0.267 66 K C -0.284 176.387 176.600 0.119 0.000 1.025 66 K CA -0.091 56.277 56.287 0.135 0.000 0.896 66 K CB 0.081 32.635 32.500 0.089 0.000 1.124 66 K HN 0.299 8.700 8.250 0.252 0.000 0.451 67 G N 3.594 112.454 108.800 0.100 0.000 4.275 67 G HA2 -0.071 3.926 3.960 0.062 0.000 0.226 67 G HA3 -0.071 3.948 3.960 0.099 0.000 0.226 67 G C -2.421 172.520 174.900 0.069 0.000 1.391 67 G CA 0.443 45.593 45.100 0.083 0.000 1.225 67 G HN 0.514 8.857 8.290 0.089 0.000 0.627 68 A N -0.903 121.946 122.820 0.048 0.000 2.775 68 A HA 0.234 4.734 4.320 0.021 -0.167 0.305 68 A C -1.797 175.788 177.584 0.002 0.000 1.082 68 A CA -0.127 51.925 52.037 0.024 0.000 0.591 68 A CB 0.921 19.935 19.000 0.023 0.000 1.472 68 A HN -0.637 7.541 8.150 0.046 0.000 0.636 69 A N -2.964 119.844 122.820 -0.020 0.000 2.704 69 A HA -0.279 4.016 4.320 -0.042 0.000 0.299 69 A C -0.519 177.056 177.584 -0.016 0.000 1.507 69 A CA 0.886 52.904 52.037 -0.031 0.000 0.776 69 A CB -1.215 17.761 19.000 -0.041 0.000 1.027 69 A HN 0.051 8.186 8.150 -0.026 0.000 0.475 70 S N -3.793 111.902 115.700 -0.009 0.000 2.663 70 S HA 0.068 4.536 4.470 -0.004 0.000 0.243 70 S C 0.561 175.157 174.600 -0.006 0.000 1.009 70 S CA 0.139 58.337 58.200 -0.003 0.000 0.988 70 S CB 0.114 63.317 63.200 0.004 0.000 0.896 70 S HN 0.197 8.496 8.310 -0.008 0.007 0.502 71 E N -0.391 119.803 120.200 -0.010 0.000 2.501 71 E HA 0.084 4.430 4.350 -0.007 0.000 0.201 71 E C -1.400 175.193 176.600 -0.012 0.000 1.016 71 E CA 0.427 56.822 56.400 -0.010 0.000 0.920 71 E CB 0.700 30.394 29.700 -0.011 0.000 1.023 71 E HN 0.225 8.512 8.360 -0.015 0.064 0.474 72 Q N -3.216 116.575 119.800 -0.014 0.000 4.263 72 Q HA 0.092 4.424 4.340 -0.012 0.000 0.137 72 Q C -1.056 174.934 176.000 -0.017 0.000 0.848 72 Q CA -0.260 55.534 55.803 -0.015 0.000 0.805 72 Q CB -0.784 27.944 28.738 -0.018 0.000 1.527 72 Q HN -0.540 7.660 8.270 -0.015 0.061 0.464 73 S N -0.637 115.056 115.700 -0.013 0.000 3.460 73 S HA -0.310 4.154 4.470 -0.010 0.000 0.637 73 S C -0.756 173.834 174.600 -0.017 0.000 2.505 73 S CA 0.605 58.797 58.200 -0.013 0.000 2.686 73 S CB 0.861 64.053 63.200 -0.013 0.000 0.330 73 S HN -0.175 8.128 8.310 -0.010 0.000 1.795 74 E N 0.178 120.368 120.200 -0.017 0.000 2.166 74 E HA -0.059 4.278 4.350 -0.021 0.000 0.279 74 E C -0.176 176.404 176.600 -0.033 0.000 1.095 74 E CA 0.347 56.734 56.400 -0.022 0.000 0.888 74 E CB 0.204 29.894 29.700 -0.016 0.000 1.041 74 E HN 0.069 8.421 8.360 -0.014 0.000 0.414 75 T N -0.368 114.158 114.554 -0.047 0.000 3.312 75 T HA -0.007 4.311 4.350 -0.053 0.000 0.251 75 T C -1.543 173.105 174.700 -0.088 0.000 1.012 75 T CA -0.914 61.147 62.100 -0.065 0.000 0.925 75 T CB -0.140 68.682 68.868 -0.076 0.000 1.049 75 T HN 0.126 8.339 8.240 -0.046 0.000 0.583 76 V N -4.391 115.483 119.914 -0.068 0.000 3.130 76 V HA 0.354 4.419 4.120 -0.091 0.000 0.310 76 V C -2.048 174.025 176.094 -0.035 0.000 1.158 76 V CA -2.608 59.651 62.300 -0.069 0.000 1.029 76 V CB 3.611 35.391 31.823 -0.070 0.000 1.057 76 V HN -0.812 7.240 8.190 -0.049 0.108 0.436 77 Q N -1.798 117.989 119.800 -0.022 0.000 2.320 77 Q HA 0.449 4.780 4.340 -0.016 0.000 0.272 77 Q C -2.605 173.387 176.000 -0.013 0.000 1.023 77 Q CA -3.127 52.666 55.803 -0.016 0.000 0.855 77 Q CB 1.060 29.788 28.738 -0.016 0.000 1.367 77 Q HN 0.239 8.500 8.270 -0.015 0.000 0.406 78 P HA -0.046 4.354 4.420 -0.033 0.000 0.286 78 P C 0.130 177.413 177.300 -0.028 0.000 1.269 78 P CA -0.316 62.769 63.100 -0.025 0.000 0.787 78 P CB 0.003 31.692 31.700 -0.018 0.000 0.920 79 G N 6.403 115.178 108.800 -0.041 0.000 2.166 79 G HA2 -0.449 3.479 3.960 -0.053 0.000 0.260 79 G HA3 -0.449 3.490 3.960 -0.034 0.000 0.260 79 G C -0.613 174.267 174.900 -0.032 0.000 0.986 79 G CA 0.399 45.474 45.100 -0.041 0.000 0.683 79 G HN 0.604 8.861 8.290 -0.054 0.000 0.527 80 D N -1.237 119.148 120.400 -0.026 0.000 2.382 80 D HA -0.125 4.506 4.640 -0.015 0.000 0.245 80 D C 0.140 176.431 176.300 -0.016 0.000 1.120 80 D CA -0.792 53.199 54.000 -0.016 0.000 0.890 80 D CB 0.622 41.419 40.800 -0.006 0.000 1.201 80 D HN -0.856 7.444 8.370 -0.025 0.055 0.433 81 E N 3.656 123.848 120.200 -0.013 0.000 2.346 81 E HA 0.029 4.505 4.350 -0.022 -0.139 0.317 81 E C 0.051 176.652 176.600 0.000 0.000 1.404 81 E CA -1.379 55.014 56.400 -0.013 0.000 1.534 81 E CB -0.761 28.932 29.700 -0.012 0.000 1.309 81 E HN 0.341 8.694 8.360 -0.012 0.000 0.499 82 I N 1.712 122.290 120.570 0.012 0.000 2.742 82 I HA -0.397 3.978 4.170 0.031 -0.186 0.287 82 I C -0.041 176.096 176.117 0.034 0.000 1.186 82 I CA 1.799 63.121 61.300 0.037 0.000 1.417 82 I CB -0.735 37.319 38.000 0.089 0.000 1.377 82 I HN -0.049 8.106 8.210 0.007 0.059 0.556 83 L N 4.161 125.403 121.223 0.031 0.000 2.168 83 L HA 0.021 4.375 4.340 0.023 0.000 0.203 83 L C -0.108 176.788 176.870 0.044 0.000 1.078 83 L CA 1.590 56.447 54.840 0.028 0.000 0.780 83 L CB 0.404 42.474 42.059 0.019 0.000 0.939 83 L HN 0.394 8.640 8.230 0.027 0.000 0.451 84 Q N -4.053 115.778 119.800 0.052 0.000 2.389 84 Q HA 0.773 5.341 4.340 0.074 -0.183 0.277 84 Q C -2.083 173.968 176.000 0.085 0.000 1.082 84 Q CA -1.315 54.527 55.803 0.065 0.000 0.810 84 Q CB 3.543 32.307 28.738 0.044 0.000 1.374 84 Q HN -0.820 7.477 8.270 0.045 0.000 0.422 85 L N 2.201 123.494 121.223 0.117 0.000 2.751 85 L HA 0.424 4.876 4.340 0.125 -0.037 0.241 85 L C 1.977 178.894 176.870 0.079 0.000 1.146 85 L CA -1.551 53.374 54.840 0.141 0.000 0.879 85 L CB 1.495 43.715 42.059 0.268 0.000 1.687 85 L HN 0.801 8.972 8.230 0.115 0.128 0.527 86 G N -1.665 107.173 108.800 0.065 0.000 2.535 86 G HA2 -0.135 3.913 3.960 0.018 0.000 0.218 86 G HA3 -0.135 3.852 3.960 0.021 -0.014 0.218 86 G C -0.169 174.751 174.900 0.034 0.000 1.122 86 G CA 1.560 46.678 45.100 0.031 0.000 0.769 86 G HN 0.400 8.739 8.290 0.083 0.000 0.549 87 G N -2.014 106.816 108.800 0.050 0.000 5.580 87 G HA2 0.050 4.027 3.960 0.028 0.000 0.197 87 G HA3 0.050 4.024 3.960 0.023 0.000 0.197 87 G C -1.771 173.155 174.900 0.044 0.000 0.741 87 G CA 0.068 45.189 45.100 0.035 0.000 0.692 87 G HN -0.567 7.700 8.290 0.078 0.070 0.300 88 T N -0.100 114.493 114.554 0.066 0.000 3.193 88 T HA 0.270 4.650 4.350 0.050 0.000 0.332 88 T C -2.331 172.413 174.700 0.073 0.000 1.208 88 T CA -0.346 61.795 62.100 0.069 0.000 1.080 88 T CB 2.217 71.141 68.868 0.093 0.000 1.180 88 T HN 0.337 9.075 8.240 0.075 -0.453 0.469 89 A N 9.180 132.034 122.820 0.056 0.000 2.273 89 A HA 0.430 4.899 4.320 0.054 -0.116 0.320 89 A C 0.375 177.988 177.584 0.048 0.000 1.358 89 A CA -1.929 50.137 52.037 0.049 0.000 0.910 89 A CB 0.818 19.839 19.000 0.035 0.000 1.159 89 A HN 0.432 8.611 8.150 0.049 0.000 0.526 90 M N 5.503 125.133 119.600 0.051 0.000 2.082 90 M HA -0.457 4.050 4.480 0.045 0.000 0.258 90 M C 2.261 178.579 176.300 0.029 0.000 1.071 90 M CA 1.594 56.917 55.300 0.039 0.000 1.103 90 M CB -1.371 31.245 32.600 0.027 0.000 1.307 90 M HN 0.800 9.032 8.290 0.058 0.092 0.409 91 Q N -3.187 116.627 119.800 0.024 0.000 2.242 91 Q HA -0.330 4.019 4.340 0.015 0.000 0.211 91 Q C 1.169 177.183 176.000 0.022 0.000 0.992 91 Q CA 2.249 58.064 55.803 0.019 0.000 0.889 91 Q CB 0.039 28.786 28.738 0.015 0.000 0.913 91 Q HN -0.289 7.995 8.270 0.024 0.000 0.422 92 G N -4.842 103.974 108.800 0.026 0.000 4.644 92 G HA2 0.219 4.195 3.960 0.026 0.000 0.307 92 G HA3 0.219 4.195 3.960 0.026 0.000 0.307 92 G C -1.238 173.682 174.900 0.034 0.000 1.331 92 G CA -0.431 44.685 45.100 0.028 0.000 1.059 92 G HN -0.592 7.690 8.290 0.029 0.025 0.590 93 L N -0.144 121.101 121.223 0.038 0.000 2.653 93 L HA 0.274 4.643 4.340 0.048 0.000 0.257 93 L C -1.844 175.057 176.870 0.052 0.000 0.969 93 L CA -0.707 54.161 54.840 0.048 0.000 0.869 93 L CB 4.123 46.214 42.059 0.053 0.000 1.439 93 L HN -0.001 8.183 8.230 0.034 0.066 0.414 94 T N -0.495 114.100 114.554 0.069 0.000 2.771 94 T HA 0.122 4.512 4.350 0.066 0.000 0.290 94 T C 0.873 175.613 174.700 0.067 0.000 1.005 94 T CA -0.906 61.244 62.100 0.084 0.000 0.944 94 T CB 0.855 69.800 68.868 0.129 0.000 1.147 94 T HN -0.145 8.140 8.240 0.075 0.000 0.534 95 R N 0.537 121.062 120.500 0.041 0.000 2.055 95 R HA -0.210 4.075 4.340 -0.093 0.000 0.228 95 R C 2.089 178.312 176.300 -0.128 0.000 1.143 95 R CA 3.479 59.508 56.100 -0.118 0.000 0.945 95 R CB -0.507 29.613 30.300 -0.300 0.000 0.841 95 R HN 0.556 8.878 8.270 0.087 0.000 0.429 96 F N -2.969 117.022 119.950 0.067 0.000 2.084 96 F HA -0.322 4.285 4.527 0.133 0.000 0.296 96 F C 2.080 177.929 175.800 0.081 0.000 1.111 96 F CA 3.975 62.029 58.000 0.089 0.000 1.224 96 F CB -0.632 38.403 39.000 0.059 0.000 0.991 96 F HN -0.007 8.440 8.300 0.244 0.000 0.471 97 E N -2.280 118.076 120.200 0.259 0.000 2.097 97 E HA -0.466 3.957 4.350 0.122 0.000 0.196 97 E C 2.020 178.686 176.600 0.109 0.000 1.000 97 E CA 2.852 59.337 56.400 0.142 0.000 0.804 97 E CB -0.926 28.839 29.700 0.109 0.000 0.740 97 E HN -0.190 8.353 8.360 0.306 0.000 0.454 98 A N 0.329 123.217 122.820 0.114 0.000 1.835 98 A HA -0.167 4.209 4.320 0.093 0.000 0.215 98 A C 2.507 180.197 177.584 0.178 0.000 1.199 98 A CA 2.638 54.744 52.037 0.115 0.000 0.615 98 A CB -0.432 18.622 19.000 0.090 0.000 0.838 98 A HN -0.350 7.756 8.150 0.114 0.113 0.444 99 W N -1.269 119.991 121.300 -0.066 0.000 2.560 99 W HA -0.385 4.210 4.660 -0.108 0.000 0.252 99 W C 0.801 177.309 176.519 -0.018 0.000 1.242 99 W CA 1.851 59.142 57.345 -0.090 0.000 1.242 99 W CB -0.156 29.205 29.460 -0.166 0.000 1.136 99 W HN -0.290 8.036 8.180 0.243 0.000 0.625 100 N N -0.148 118.516 118.700 -0.061 0.000 2.220 100 N HA -0.238 4.329 4.740 -0.288 0.000 0.182 100 N C 1.892 177.297 175.510 -0.174 0.000 1.023 100 N CA 3.645 56.598 53.050 -0.161 0.000 0.856 100 N CB 0.462 38.936 38.487 -0.022 0.000 0.997 100 N HN -0.569 7.652 8.380 0.073 0.203 0.429 101 I N 0.214 120.736 120.570 -0.080 0.000 2.208 101 I HA -0.498 3.637 4.170 -0.058 0.000 0.245 101 I C 1.441 177.496 176.117 -0.104 0.000 1.097 101 I CA 3.942 65.205 61.300 -0.061 0.000 1.363 101 I CB -0.202 37.795 38.000 -0.006 0.000 1.051 101 I HN -0.644 7.551 8.210 -0.024 0.000 0.413 102 I N -1.688 118.798 120.570 -0.139 0.000 2.076 102 I HA -0.607 3.542 4.170 -0.036 0.000 0.237 102 I C 1.979 177.917 176.117 -0.297 0.000 1.059 102 I CA 4.703 65.907 61.300 -0.160 0.000 1.317 102 I CB -0.219 37.702 38.000 -0.132 0.000 1.037 102 I HN -0.803 7.335 8.210 -0.109 0.007 0.398 103 K N -0.932 119.114 120.400 -0.590 0.000 2.144 103 K HA -0.455 3.619 4.320 -0.411 0.000 0.209 103 K C 2.090 178.558 176.600 -0.219 0.000 1.047 103 K CA 3.428 59.442 56.287 -0.456 0.000 0.927 103 K CB -0.379 31.801 32.500 -0.533 0.000 0.716 103 K HN -0.689 7.017 8.250 -0.907 0.000 0.454 104 A N -3.811 118.902 122.820 -0.180 0.000 2.238 104 A HA -0.006 4.262 4.320 -0.086 0.000 0.208 104 A C 0.516 178.059 177.584 -0.068 0.000 1.177 104 A CA 0.054 52.031 52.037 -0.099 0.000 0.804 104 A CB -0.188 18.765 19.000 -0.079 0.000 0.823 104 A HN -0.624 7.280 8.150 -0.214 0.118 0.482 105 L N -0.073 121.107 121.223 -0.071 0.000 2.456 105 L HA 0.075 4.399 4.340 -0.027 0.000 0.246 105 L C -1.406 175.448 176.870 -0.026 0.000 1.238 105 L CA -0.795 54.024 54.840 -0.036 0.000 0.826 105 L CB -0.696 41.350 42.059 -0.022 0.000 1.150 105 L HN 0.229 8.167 8.230 -0.104 0.229 0.514 106 P HA 0.143 4.557 4.420 -0.010 0.000 0.282 106 P C -1.846 175.452 177.300 -0.004 0.000 1.287 106 P CA -1.115 61.980 63.100 -0.009 0.000 0.792 106 P CB 0.574 32.270 31.700 -0.006 0.000 1.163 107 D N -1.289 119.111 120.400 -0.001 0.000 2.479 107 D HA 0.234 5.099 4.640 0.008 -0.221 0.218 107 D C -0.440 175.862 176.300 0.003 0.000 1.131 107 D CA 0.080 54.083 54.000 0.005 0.000 0.916 107 D CB 0.132 40.936 40.800 0.007 0.000 1.022 107 D HN 0.077 8.446 8.370 -0.001 0.000 0.515 108 G N 1.626 110.427 108.800 0.002 0.000 2.588 108 G HA2 0.241 4.200 3.960 -0.000 0.000 0.281 108 G HA3 0.241 4.199 3.960 -0.002 0.000 0.281 108 G C -3.503 171.394 174.900 -0.006 0.000 1.223 108 G CA -0.030 45.069 45.100 -0.001 0.000 0.871 108 G HN -0.662 7.630 8.290 0.003 0.000 0.492 109 P HA 0.454 5.049 4.420 -0.023 -0.189 0.277 109 P C -1.508 175.780 177.300 -0.020 0.000 1.354 109 P CA -0.834 62.255 63.100 -0.018 0.000 0.891 109 P CB -0.277 31.413 31.700 -0.016 0.000 1.058 110 V N 6.615 126.511 119.914 -0.030 0.000 2.461 110 V HA 0.117 4.231 4.120 -0.009 0.000 0.275 110 V C -1.421 174.646 176.094 -0.044 0.000 1.047 110 V CA -1.976 60.308 62.300 -0.027 0.000 0.955 110 V CB 1.782 33.588 31.823 -0.027 0.000 0.988 110 V HN 1.075 9.115 8.190 -0.038 0.127 0.471 111 T N 11.359 125.899 114.554 -0.024 0.000 2.780 111 T HA 0.335 4.814 4.350 -0.040 -0.153 0.294 111 T C -0.300 174.385 174.700 -0.025 0.000 0.949 111 T CA -0.046 62.037 62.100 -0.027 0.000 1.074 111 T CB 0.069 68.930 68.868 -0.012 0.000 0.910 111 T HN 0.179 8.414 8.240 -0.008 0.000 0.501 112 I N 2.306 122.848 120.570 -0.047 0.000 2.648 112 I HA 0.452 4.755 4.170 0.000 -0.133 0.304 112 I C -1.679 174.428 176.117 -0.015 0.000 1.009 112 I CA -2.463 58.815 61.300 -0.035 0.000 1.114 112 I CB 2.747 40.687 38.000 -0.100 0.000 1.293 112 I HN 1.179 9.220 8.210 -0.059 0.133 0.449 113 V N 2.406 122.324 119.914 0.006 0.000 2.462 113 V HA 0.337 4.454 4.120 -0.005 0.000 0.288 113 V C -1.891 174.208 176.094 0.009 0.000 1.020 113 V CA -1.599 60.703 62.300 0.004 0.000 0.857 113 V CB 1.035 32.864 31.823 0.010 0.000 1.013 113 V HN -0.044 8.161 8.190 0.025 0.000 0.431 114 I N 1.743 122.314 120.570 0.001 0.000 2.569 114 I HA 0.568 4.743 4.170 0.008 0.000 0.296 114 I C -2.243 173.873 176.117 -0.002 0.000 1.028 114 I CA -2.265 59.037 61.300 0.002 0.000 1.082 114 I CB 4.174 42.174 38.000 -0.000 0.000 1.264 114 I HN -0.327 7.879 8.210 -0.006 0.000 0.429 115 R N 6.270 126.769 120.500 -0.002 0.000 2.358 115 R HA 0.536 5.071 4.340 -0.005 -0.199 0.309 115 R C -0.932 175.364 176.300 -0.006 0.000 1.026 115 R CA -1.198 54.899 56.100 -0.004 0.000 0.909 115 R CB 1.897 32.195 30.300 -0.003 0.000 1.153 115 R HN 0.059 8.328 8.270 -0.001 0.000 0.515 116 R N 7.497 127.993 120.500 -0.008 0.000 2.216 116 R HA 0.111 4.446 4.340 -0.010 0.000 0.332 116 R C -1.393 174.902 176.300 -0.008 0.000 1.056 116 R CA -0.317 55.778 56.100 -0.009 0.000 0.901 116 R CB 1.317 31.611 30.300 -0.010 0.000 1.039 116 R HN 0.335 8.601 8.270 -0.008 0.000 0.456 117 K N 3.214 123.608 120.400 -0.009 0.000 2.350 117 K HA 0.957 5.469 4.320 -0.007 -0.197 0.241 117 K C -0.650 175.945 176.600 -0.008 0.000 0.994 117 K CA -2.407 53.875 56.287 -0.008 0.000 0.839 117 K CB 1.761 34.256 32.500 -0.008 0.000 1.244 117 K HN -0.009 8.236 8.250 -0.010 0.000 0.443 118 S N -2.951 112.744 115.700 -0.008 0.000 4.024 118 S HA -0.305 4.160 4.470 -0.007 0.000 0.651 118 S C -0.894 173.702 174.600 -0.007 0.000 1.390 118 S CA 0.549 58.745 58.200 -0.008 0.000 1.539 118 S CB 0.054 63.249 63.200 -0.008 0.000 0.334 118 S HN 0.257 8.562 8.310 -0.007 0.000 1.574 119 L N 1.536 122.755 121.223 -0.007 0.000 2.371 119 L HA -0.224 4.112 4.340 -0.006 0.000 0.234 119 L C 1.310 178.176 176.870 -0.007 0.000 1.230 119 L CA 2.048 56.884 54.840 -0.006 0.000 0.825 119 L CB 0.040 42.095 42.059 -0.006 0.000 1.157 119 L HN -0.045 8.181 8.230 -0.007 0.000 0.565 120 Q N -2.603 117.193 119.800 -0.007 0.000 2.464 120 Q HA -0.250 4.086 4.340 -0.007 0.000 0.286 120 Q C -2.107 173.888 176.000 -0.008 0.000 1.343 120 Q CA 0.610 56.408 55.803 -0.007 0.000 0.772 120 Q CB -0.787 27.946 28.738 -0.009 0.000 1.160 120 Q HN 0.469 8.735 8.270 -0.006 0.000 0.422 121 S N -1.597 114.099 115.700 -0.007 0.000 2.677 121 S HA 0.249 4.715 4.470 -0.008 0.000 0.283 121 S C -0.953 173.643 174.600 -0.006 0.000 1.159 121 S CA -0.692 57.504 58.200 -0.007 0.000 1.001 121 S CB 1.113 64.308 63.200 -0.007 0.000 1.032 121 S HN -0.162 8.145 8.310 -0.006 0.000 0.487 122 K N 4.451 124.847 120.400 -0.006 0.000 2.687 122 K HA 0.208 4.524 4.320 -0.005 0.000 0.197 122 K C -0.899 175.697 176.600 -0.006 0.000 1.049 122 K CA 0.802 57.085 56.287 -0.006 0.000 1.030 122 K CB 0.198 32.694 32.500 -0.005 0.000 1.261 122 K HN 0.273 8.519 8.250 -0.007 0.000 0.565 123 E N 2.463 122.659 120.200 -0.006 0.000 3.601 123 E HA 0.094 4.440 4.350 -0.006 0.000 0.142 123 E C -0.760 175.836 176.600 -0.006 0.000 0.966 123 E CA 0.706 57.102 56.400 -0.007 0.000 1.527 123 E CB 0.507 30.203 29.700 -0.008 0.000 1.089 123 E HN 0.117 8.473 8.360 -0.006 0.000 0.383 124 T N 4.336 118.887 114.554 -0.006 0.000 3.820 124 T HA 0.019 4.366 4.350 -0.005 0.000 0.224 124 T C -0.780 173.917 174.700 -0.005 0.000 0.869 124 T CA -0.435 61.662 62.100 -0.005 0.000 0.932 124 T CB -1.455 67.410 68.868 -0.005 0.000 1.259 124 T HN 0.036 8.273 8.240 -0.005 0.000 0.676 125 T N 1.558 116.109 114.554 -0.005 0.000 2.413 125 T HA -0.372 3.974 4.350 -0.005 0.000 0.516 125 T C -0.861 173.837 174.700 -0.004 0.000 0.823 125 T CA 0.811 62.908 62.100 -0.005 0.000 2.731 125 T CB -0.776 68.090 68.868 -0.005 0.000 1.694 125 T HN -0.315 7.827 8.240 -0.006 0.095 0.469 126 A N 0.383 123.201 122.820 -0.004 0.000 2.535 126 A HA 0.190 4.712 4.320 -0.003 -0.204 0.273 126 A C 0.714 178.296 177.584 -0.003 0.000 1.267 126 A CA -0.223 51.812 52.037 -0.004 0.000 0.940 126 A CB 0.864 19.862 19.000 -0.004 0.000 1.101 126 A HN 0.001 8.148 8.150 -0.005 0.000 0.521 127 A N 0.951 123.769 122.820 -0.004 0.000 3.163 127 A HA 0.198 4.516 4.320 -0.003 0.000 0.283 127 A C -0.664 176.918 177.584 -0.003 0.000 1.412 127 A CA -0.227 51.808 52.037 -0.003 0.000 1.053 127 A CB -2.135 16.863 19.000 -0.004 0.000 1.082 127 A HN -0.030 8.049 8.150 -0.004 0.068 0.639 128 G N -0.027 108.771 108.800 -0.003 0.000 2.237 128 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.234 128 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.234 128 G C -1.785 173.113 174.900 -0.003 0.000 1.842 128 G CA -0.584 44.514 45.100 -0.003 0.000 1.208 128 G HN -0.523 7.685 8.290 -0.003 0.080 0.644 129 D N 0.853 121.251 120.400 -0.003 0.000 2.217 129 D HA 0.289 4.927 4.640 -0.003 0.000 0.243 129 D C 0.245 176.544 176.300 -0.002 0.000 1.054 129 D CA -0.425 53.573 54.000 -0.003 0.000 0.838 129 D CB 1.480 42.278 40.800 -0.003 0.000 1.162 129 D HN -0.182 8.187 8.370 -0.002 0.000 0.472 130 S N 0.000 115.699 115.700 -0.002 0.000 2.498 130 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 130 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 130 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 130 S HN 0.000 8.309 8.310 -0.002 0.000 0.517