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 1z1d_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSKVEDPKDF PSELLSFLSH AVFSNRTLAC FAIYTTKEKA ALLYKKIMEK DATA SEQUENCE YSVTFISRHN SYNHNILFFL TPHRHRVSAI NNYAQKLCTF SFLICKGVNK DATA SEQUENCE EYLMYSALTR DPFSVIEESL PGGLKEHDFN P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 0.056 115.750 115.700 -0.009 0.000 2.679 2 S HA 0.157 4.623 4.470 -0.007 0.000 0.258 2 S C 0.015 174.611 174.600 -0.007 0.000 1.068 2 S CA 0.207 58.403 58.200 -0.007 0.000 1.115 2 S CB 1.385 64.582 63.200 -0.006 0.000 1.078 2 S HN 0.308 8.612 8.310 -0.010 0.000 0.603 3 K N 0.624 121.019 120.400 -0.008 0.000 2.047 3 K HA 0.193 4.508 4.320 -0.007 0.000 0.244 3 K C -1.714 174.879 176.600 -0.012 0.000 1.048 3 K CA -1.098 55.184 56.287 -0.008 0.000 0.871 3 K CB 1.492 33.989 32.500 -0.005 0.000 1.445 3 K HN -0.477 7.767 8.250 -0.010 0.000 0.514 4 V N 2.782 122.688 119.914 -0.013 0.000 2.450 4 V HA -0.086 4.018 4.120 -0.027 0.000 0.281 4 V C -0.691 175.396 176.094 -0.013 0.000 1.019 4 V CA 0.711 62.998 62.300 -0.022 0.000 1.062 4 V CB 0.389 32.192 31.823 -0.034 0.000 0.979 4 V HN 0.003 8.188 8.190 -0.009 0.000 0.477 5 E N 8.266 128.459 120.200 -0.011 0.000 2.217 5 E HA -0.072 4.269 4.350 -0.014 0.000 0.279 5 E C -1.338 175.281 176.600 0.031 0.000 1.068 5 E CA -0.170 56.227 56.400 -0.005 0.000 0.882 5 E CB 0.552 30.244 29.700 -0.014 0.000 1.039 5 E HN 0.150 8.499 8.360 -0.017 0.000 0.418 6 D N 6.014 126.414 120.400 -0.001 0.000 2.313 6 D HA 0.204 4.955 4.640 0.184 0.000 0.239 6 D C -1.072 175.171 176.300 -0.094 0.000 1.142 6 D CA -1.904 52.074 54.000 -0.037 0.000 0.847 6 D CB 1.140 41.796 40.800 -0.240 0.000 1.082 6 D HN -0.073 8.278 8.370 -0.032 0.000 0.480 7 P HA 0.195 4.577 4.420 -0.064 0.000 0.278 7 P C -1.159 176.080 177.300 -0.102 0.000 1.266 7 P CA -0.761 62.296 63.100 -0.071 0.000 0.807 7 P CB 1.191 32.845 31.700 -0.077 0.000 1.094 8 K N -2.794 117.564 120.400 -0.070 0.000 2.438 8 K HA 0.145 4.472 4.320 0.010 0.000 0.205 8 K C -1.260 175.324 176.600 -0.026 0.000 1.033 8 K CA -0.449 55.824 56.287 -0.023 0.000 1.089 8 K CB 0.615 33.112 32.500 -0.006 0.000 0.857 8 K HN 0.137 8.348 8.250 -0.065 0.000 0.522 9 D N -2.951 117.387 120.400 -0.102 0.000 2.664 9 D HA 0.051 4.671 4.640 -0.034 0.000 0.292 9 D C -1.748 174.392 176.300 -0.266 0.000 1.214 9 D CA -1.124 52.825 54.000 -0.085 0.000 0.932 9 D CB 2.086 42.900 40.800 0.023 0.000 1.420 9 D HN -0.699 7.516 8.370 -0.146 0.068 0.471 10 F N -0.774 119.087 119.950 -0.148 0.000 2.380 10 F HA 0.126 4.423 4.527 -0.382 0.000 0.325 10 F C -1.245 174.492 175.800 -0.105 0.000 1.136 10 F CA -1.467 56.423 58.000 -0.182 0.000 1.171 10 F CB 0.462 39.417 39.000 -0.074 0.000 1.230 10 F HN -0.076 8.372 8.300 0.248 0.000 0.554 11 P HA 0.210 4.676 4.420 0.076 0.000 0.272 11 P C -0.246 177.152 177.300 0.163 0.000 1.223 11 P CA -0.557 62.656 63.100 0.188 0.000 0.784 11 P CB 0.895 32.849 31.700 0.423 0.000 0.923 12 S N 1.666 117.426 115.700 0.100 0.000 2.440 12 S HA -0.420 4.072 4.470 0.037 0.000 0.238 12 S C 1.728 176.352 174.600 0.040 0.000 1.010 12 S CA 2.895 61.127 58.200 0.053 0.000 0.972 12 S CB -0.262 62.957 63.200 0.031 0.000 0.774 12 S HN 0.421 8.772 8.310 0.070 0.000 0.501 13 E N -0.204 120.083 120.200 0.146 0.000 2.347 13 E HA -0.138 4.256 4.350 0.073 0.000 0.196 13 E C 0.515 177.097 176.600 -0.031 0.000 1.008 13 E CA 1.408 57.889 56.400 0.135 0.000 0.852 13 E CB -0.379 29.578 29.700 0.429 0.000 0.783 13 E HN 0.233 8.688 8.360 0.244 0.051 0.505 14 L N -2.869 118.329 121.223 -0.042 0.000 2.878 14 L HA 0.063 4.377 4.340 -0.042 0.000 0.253 14 L C 1.506 178.233 176.870 -0.238 0.000 1.135 14 L CA 0.337 55.107 54.840 -0.118 0.000 0.943 14 L CB 0.875 42.873 42.059 -0.101 0.000 1.307 14 L HN 0.015 8.104 8.230 0.053 0.173 0.545 15 L N 0.028 121.140 121.223 -0.186 0.000 2.265 15 L HA -0.351 3.803 4.340 -0.310 0.000 0.215 15 L C 1.802 178.489 176.870 -0.305 0.000 1.117 15 L CA 3.180 57.892 54.840 -0.212 0.000 0.782 15 L CB -0.795 41.271 42.059 0.012 0.000 0.914 15 L HN -0.252 7.823 8.230 -0.090 0.102 0.441 16 S N -1.437 113.985 115.700 -0.463 0.000 2.481 16 S HA -0.131 4.166 4.470 -0.288 0.000 0.231 16 S C 0.601 174.822 174.600 -0.632 0.000 0.996 16 S CA 2.312 60.160 58.200 -0.588 0.000 0.942 16 S CB 0.024 62.716 63.200 -0.848 0.000 0.768 16 S HN -0.019 7.948 8.310 -0.508 0.039 0.520 17 F N -1.813 118.030 119.950 -0.179 0.000 2.698 17 F HA 0.297 4.732 4.527 -0.153 0.000 0.304 17 F C -1.819 173.822 175.800 -0.264 0.000 1.108 17 F CA -1.684 56.196 58.000 -0.201 0.000 1.263 17 F CB 0.379 39.248 39.000 -0.218 0.000 1.013 17 F HN -0.294 7.504 8.300 -0.541 0.178 0.532 18 L N -1.474 119.595 121.223 -0.256 0.000 2.333 18 L HA 0.342 4.660 4.340 -0.272 -0.141 0.269 18 L C -0.310 176.350 176.870 -0.349 0.000 1.010 18 L CA -1.149 53.470 54.840 -0.368 0.000 0.818 18 L CB 2.880 44.606 42.059 -0.555 0.000 1.306 18 L HN -0.829 7.034 8.230 -0.335 0.167 0.430 19 S N -0.984 114.588 115.700 -0.213 0.000 2.527 19 S HA -0.044 4.423 4.470 -0.005 0.000 0.222 19 S C 1.163 175.796 174.600 0.054 0.000 0.985 19 S CA 2.189 60.353 58.200 -0.060 0.000 0.921 19 S CB 0.651 63.822 63.200 -0.047 0.000 0.772 19 S HN 0.497 8.571 8.310 -0.210 0.110 0.529 20 H N -2.399 116.652 119.070 -0.031 0.000 4.905 20 H HA -0.494 4.068 4.556 0.011 0.000 0.065 20 H C -0.976 174.364 175.328 0.021 0.000 0.584 20 H CA 3.249 59.298 56.048 0.001 0.000 0.984 20 H CB -1.232 28.531 29.762 0.001 0.000 0.446 20 H HN -0.009 8.027 8.280 -0.308 0.060 0.786 21 A N -0.697 122.214 122.820 0.152 0.000 2.388 21 A HA 0.050 4.438 4.320 0.113 0.000 0.257 21 A C -0.033 177.577 177.584 0.043 0.000 1.095 21 A CA 0.215 52.314 52.037 0.104 0.000 0.791 21 A CB 0.886 19.953 19.000 0.113 0.000 1.029 21 A HN -0.114 8.049 8.150 0.166 0.087 0.489 22 V N 0.121 120.012 119.914 -0.038 0.000 3.570 22 V HA -0.057 4.043 4.120 -0.034 0.000 0.257 22 V C 0.205 176.175 176.094 -0.207 0.000 1.272 22 V CA 1.758 63.964 62.300 -0.157 0.000 1.079 22 V CB 0.872 32.499 31.823 -0.327 0.000 0.829 22 V HN 0.064 8.235 8.190 -0.033 0.000 0.454 23 F N -1.147 118.851 119.950 0.080 0.000 2.664 23 F HA 0.487 5.052 4.527 0.064 0.000 0.301 23 F C -0.052 175.784 175.800 0.061 0.000 1.126 23 F CA -1.326 56.712 58.000 0.065 0.000 1.373 23 F CB -1.032 38.000 39.000 0.053 0.000 1.042 23 F HN -0.323 7.992 8.300 0.025 0.000 0.535 24 S N 1.347 117.154 115.700 0.178 0.000 2.498 24 S HA -0.152 4.397 4.470 0.132 0.000 0.281 24 S C 0.398 175.072 174.600 0.123 0.000 1.265 24 S CA 0.093 58.372 58.200 0.131 0.000 1.071 24 S CB 0.214 63.469 63.200 0.092 0.000 0.894 24 S HN -0.509 7.772 8.310 0.126 0.105 0.491 25 N N 5.691 124.456 118.700 0.108 0.000 2.971 25 N HA -0.067 4.738 4.740 0.107 0.000 0.294 25 N C -1.020 174.536 175.510 0.077 0.000 1.210 25 N CA 0.100 53.206 53.050 0.094 0.000 1.157 25 N CB -0.762 37.772 38.487 0.078 0.000 1.450 25 N HN 0.365 8.806 8.380 0.102 0.000 0.527 26 R N 2.027 122.577 120.500 0.083 0.000 2.734 26 R HA 0.293 4.670 4.340 0.061 0.000 0.271 26 R C -1.641 174.711 176.300 0.087 0.000 1.021 26 R CA -1.218 54.923 56.100 0.069 0.000 0.893 26 R CB 3.575 33.904 30.300 0.048 0.000 1.244 26 R HN 0.070 8.346 8.270 0.099 0.054 0.464 27 T N 3.094 117.691 114.554 0.073 0.000 2.910 27 T HA 0.354 4.967 4.350 0.146 -0.175 0.293 27 T C -0.743 173.993 174.700 0.061 0.000 1.015 27 T CA 0.192 62.346 62.100 0.091 0.000 1.094 27 T CB 0.496 69.399 68.868 0.059 0.000 0.968 27 T HN 0.102 8.374 8.240 0.053 0.000 0.521 28 L N 3.065 124.348 121.223 0.099 0.000 2.630 28 L HA 0.365 4.642 4.340 -0.105 0.000 0.258 28 L C -2.343 174.493 176.870 -0.057 0.000 1.072 28 L CA -1.177 53.623 54.840 -0.067 0.000 0.885 28 L CB 3.022 44.929 42.059 -0.253 0.000 1.502 28 L HN 0.104 8.463 8.230 0.216 0.000 0.406 29 A N -0.495 122.164 122.820 -0.268 0.000 1.853 29 A HA 0.522 4.957 4.320 0.072 -0.071 0.204 29 A C -1.158 176.250 177.584 -0.293 0.000 1.724 29 A CA 0.202 52.163 52.037 -0.127 0.000 1.105 29 A CB 1.882 20.846 19.000 -0.060 0.000 1.101 29 A HN 0.657 8.575 8.150 -0.386 0.000 0.495 30 C N -0.614 118.404 119.300 -0.469 0.000 2.482 30 C HA 0.449 4.796 4.460 -0.424 -0.141 0.378 30 C C -1.285 173.231 174.990 -0.791 0.000 1.284 30 C CA -0.759 57.973 59.018 -0.476 0.000 1.826 30 C CB -0.554 27.063 27.740 -0.204 0.000 2.473 30 C HN -0.267 7.722 8.230 -0.402 0.000 0.562 31 F N 4.453 124.070 119.950 -0.555 0.000 2.565 31 F HA 0.411 4.767 4.527 -0.285 0.000 0.313 31 F C -1.621 173.836 175.800 -0.572 0.000 1.091 31 F CA -1.314 56.333 58.000 -0.588 0.000 0.915 31 F CB 4.492 43.038 39.000 -0.756 0.000 1.208 31 F HN 0.744 8.619 8.300 -0.708 0.000 0.453 32 A N 0.906 123.766 122.820 0.067 0.000 2.371 32 A HA 1.056 5.787 4.320 0.345 -0.204 0.311 32 A C -2.012 175.888 177.584 0.527 0.000 1.068 32 A CA -2.197 50.025 52.037 0.308 0.000 0.744 32 A CB 3.477 22.596 19.000 0.198 0.000 1.239 32 A HN 0.416 8.636 8.150 0.116 0.000 0.435 33 I N 2.680 123.587 120.570 0.562 0.000 2.390 33 I HA 0.223 4.777 4.170 0.421 -0.132 0.283 33 I C -1.496 174.814 176.117 0.323 0.000 1.016 33 I CA -0.916 60.646 61.300 0.437 0.000 1.151 33 I CB 1.965 40.176 38.000 0.351 0.000 1.293 33 I HN 0.949 9.372 8.210 0.552 0.119 0.458 34 Y N 11.341 131.641 120.300 -0.000 0.000 2.504 34 Y HA 0.352 5.039 4.550 -0.006 -0.141 0.351 34 Y C -1.448 174.250 175.900 -0.336 0.000 0.988 34 Y CA 0.134 58.104 58.100 -0.217 0.000 1.239 34 Y CB 0.553 38.567 38.460 -0.742 0.000 1.128 34 Y HN 0.831 9.116 8.280 0.189 0.108 0.525 35 T N 4.958 119.196 114.554 -0.526 0.000 2.598 35 T HA 0.365 3.899 4.350 -1.359 0.000 0.289 35 T C -1.193 173.263 174.700 -0.405 0.000 1.056 35 T CA -1.920 59.751 62.100 -0.716 0.000 1.088 35 T CB 1.972 70.557 68.868 -0.472 0.000 1.519 35 T HN 0.729 8.729 8.240 -0.400 0.000 0.488 36 T N 0.315 114.727 114.554 -0.236 0.000 2.882 36 T HA 0.247 4.685 4.350 0.148 0.000 0.287 36 T C 1.595 176.314 174.700 0.032 0.000 1.014 36 T CA -1.356 60.764 62.100 0.032 0.000 1.049 36 T CB 1.328 70.270 68.868 0.123 0.000 1.001 36 T HN 0.322 8.355 8.240 -0.345 0.000 0.525 37 K N 2.642 123.080 120.400 0.062 0.000 2.103 37 K HA -0.359 4.113 4.320 0.038 -0.129 0.207 37 K C 1.917 178.546 176.600 0.048 0.000 1.048 37 K CA 3.479 59.793 56.287 0.044 0.000 0.930 37 K CB -0.970 31.550 32.500 0.033 0.000 0.716 37 K HN 0.507 8.809 8.250 0.087 0.000 0.444 38 E N 0.007 120.250 120.200 0.072 0.000 2.072 38 E HA -0.181 4.192 4.350 0.039 0.000 0.191 38 E C 2.197 178.873 176.600 0.126 0.000 0.985 38 E CA 2.813 59.261 56.400 0.079 0.000 0.801 38 E CB -1.073 28.681 29.700 0.090 0.000 0.750 38 E HN 0.230 8.629 8.360 0.086 0.012 0.452 39 K N -0.836 119.671 120.400 0.178 0.000 2.062 39 K HA -0.220 4.315 4.320 0.360 0.000 0.205 39 K C 1.683 178.347 176.600 0.106 0.000 1.051 39 K CA 2.479 58.886 56.287 0.201 0.000 0.941 39 K CB -0.268 32.263 32.500 0.052 0.000 0.719 39 K HN -0.206 8.049 8.250 0.149 0.085 0.440 40 A N -2.016 120.846 122.820 0.069 0.000 2.019 40 A HA -0.187 4.195 4.320 0.104 0.000 0.219 40 A C 1.790 179.451 177.584 0.129 0.000 1.164 40 A CA 2.690 54.786 52.037 0.099 0.000 0.644 40 A CB -0.696 18.365 19.000 0.101 0.000 0.805 40 A HN 0.389 8.568 8.150 0.048 0.000 0.449 41 A N -1.600 121.268 122.820 0.080 0.000 1.930 41 A HA -0.294 4.029 4.320 0.004 0.000 0.217 41 A C 1.741 179.379 177.584 0.090 0.000 1.175 41 A CA 2.956 55.019 52.037 0.044 0.000 0.627 41 A CB -0.567 18.429 19.000 -0.007 0.000 0.815 41 A HN -0.397 7.666 8.150 0.069 0.129 0.443 42 L N -2.019 119.257 121.223 0.088 0.000 2.044 42 L HA -0.346 4.030 4.340 0.059 0.000 0.205 42 L C 2.203 179.125 176.870 0.088 0.000 1.075 42 L CA 2.589 57.477 54.840 0.079 0.000 0.747 42 L CB -0.228 41.882 42.059 0.084 0.000 0.903 42 L HN -0.822 7.374 8.230 0.093 0.089 0.435 43 L N -2.443 118.834 121.223 0.091 0.000 2.131 43 L HA -0.430 3.930 4.340 0.034 0.000 0.210 43 L C 2.229 179.110 176.870 0.019 0.000 1.092 43 L CA 3.047 57.913 54.840 0.044 0.000 0.759 43 L CB -0.615 41.465 42.059 0.033 0.000 0.903 43 L HN -0.244 8.047 8.230 0.102 0.000 0.435 44 Y N -1.078 119.200 120.300 -0.036 0.000 2.165 44 Y HA -0.524 3.990 4.550 -0.060 0.000 0.286 44 Y C 1.576 177.443 175.900 -0.055 0.000 1.155 44 Y CA 3.947 62.021 58.100 -0.043 0.000 1.164 44 Y CB -0.049 38.404 38.460 -0.011 0.000 0.978 44 Y HN -0.290 8.009 8.280 0.228 0.118 0.513 45 K N -2.607 117.887 120.400 0.157 0.000 2.211 45 K HA -0.162 4.192 4.320 0.057 0.000 0.201 45 K C 2.009 178.601 176.600 -0.014 0.000 1.052 45 K CA 2.051 58.382 56.287 0.072 0.000 0.973 45 K CB 0.109 32.665 32.500 0.094 0.000 0.766 45 K HN -0.620 7.743 8.250 0.189 0.000 0.466 46 K N -0.316 120.078 120.400 -0.009 0.000 1.991 46 K HA -0.255 4.047 4.320 -0.030 0.000 0.207 46 K C 2.095 178.640 176.600 -0.091 0.000 1.045 46 K CA 3.187 59.459 56.287 -0.025 0.000 0.937 46 K CB 0.211 32.729 32.500 0.030 0.000 0.720 46 K HN -0.351 7.841 8.250 0.022 0.071 0.438 47 I N -2.399 118.098 120.570 -0.121 0.000 2.286 47 I HA -0.461 3.608 4.170 -0.170 0.000 0.248 47 I C 1.524 177.535 176.117 -0.176 0.000 1.115 47 I CA 3.108 64.296 61.300 -0.186 0.000 1.392 47 I CB 0.061 37.807 38.000 -0.424 0.000 1.065 47 I HN 0.045 8.078 8.210 -0.106 0.114 0.418 48 M N 0.076 119.559 119.600 -0.196 0.000 2.082 48 M HA -0.487 3.905 4.480 -0.146 0.000 0.258 48 M C 0.883 177.119 176.300 -0.107 0.000 1.069 48 M CA 4.026 59.230 55.300 -0.160 0.000 1.102 48 M CB 0.040 32.520 32.600 -0.200 0.000 1.336 48 M HN -0.614 7.535 8.290 -0.213 0.013 0.404 49 E N -5.905 114.226 120.200 -0.115 0.000 2.465 49 E HA -0.004 4.296 4.350 -0.082 0.000 0.191 49 E C 0.549 177.046 176.600 -0.172 0.000 1.053 49 E CA 0.561 56.897 56.400 -0.107 0.000 0.869 49 E CB -0.144 29.509 29.700 -0.078 0.000 0.977 49 E HN -0.559 7.731 8.360 -0.117 0.000 0.483 50 K N -0.896 119.340 120.400 -0.272 0.000 2.306 50 K HA -0.011 4.060 4.320 -0.415 0.000 0.200 50 K C 0.850 177.056 176.600 -0.657 0.000 1.083 50 K CA 1.002 56.969 56.287 -0.532 0.000 0.959 50 K CB 1.161 33.193 32.500 -0.780 0.000 0.994 50 K HN -0.199 7.692 8.250 -0.232 0.220 0.492 51 Y N -3.424 116.793 120.300 -0.137 0.000 2.500 51 Y HA 0.262 4.733 4.550 -0.133 0.000 0.246 51 Y C -1.469 174.440 175.900 0.016 0.000 1.146 51 Y CA -1.259 56.798 58.100 -0.072 0.000 1.230 51 Y CB 0.862 39.330 38.460 0.012 0.000 1.214 51 Y HN -0.131 8.036 8.280 -0.188 0.000 0.526 52 S N -2.681 113.065 115.700 0.076 0.000 3.628 52 S HA -0.384 4.261 4.470 0.026 -0.159 0.373 52 S C -0.302 174.371 174.600 0.121 0.000 0.968 52 S CA 1.246 59.496 58.200 0.084 0.000 1.215 52 S CB -1.876 61.396 63.200 0.120 0.000 0.912 52 S HN -0.494 7.745 8.310 -0.021 0.059 0.495 53 V N -6.708 113.270 119.914 0.107 0.000 2.694 53 V HA -0.236 4.078 4.120 0.172 -0.091 0.306 53 V C 0.721 176.853 176.094 0.063 0.000 1.054 53 V CA 0.638 63.007 62.300 0.116 0.000 1.161 53 V CB 0.246 32.133 31.823 0.106 0.000 0.916 53 V HN -0.775 7.459 8.190 0.073 0.000 0.490 54 T N 2.775 117.371 114.554 0.070 0.000 2.951 54 T HA -0.042 4.335 4.350 0.045 0.000 0.268 54 T C -0.346 174.426 174.700 0.120 0.000 1.073 54 T CA 2.583 64.715 62.100 0.054 0.000 1.134 54 T CB 0.526 69.392 68.868 -0.004 0.000 0.884 54 T HN 0.094 8.383 8.240 0.081 0.000 0.479 55 F N 1.143 121.045 119.950 -0.081 0.000 2.615 55 F HA 0.594 5.078 4.527 -0.071 0.000 0.312 55 F C -3.312 172.448 175.800 -0.066 0.000 1.119 55 F CA -0.791 57.151 58.000 -0.097 0.000 0.979 55 F CB 3.652 42.545 39.000 -0.179 0.000 1.266 55 F HN -0.935 7.402 8.300 0.114 0.031 0.444 56 I N 6.859 126.882 120.570 -0.911 0.000 2.644 56 I HA 0.772 4.808 4.170 -0.550 -0.196 0.291 56 I C -3.045 172.625 176.117 -0.745 0.000 1.180 56 I CA -1.159 59.699 61.300 -0.737 0.000 1.040 56 I CB 4.121 41.771 38.000 -0.584 0.000 1.255 56 I HN 0.663 8.357 8.210 -0.861 0.000 0.422 57 S N 6.521 122.051 115.700 -0.284 0.000 2.533 57 S HA 0.596 5.419 4.470 0.332 -0.154 0.271 57 S C -2.388 172.509 174.600 0.495 0.000 1.143 57 S CA -0.904 57.417 58.200 0.203 0.000 0.891 57 S CB 2.502 65.916 63.200 0.356 0.000 1.105 57 S HN 0.848 9.078 8.310 -0.133 0.000 0.468 58 R N 6.114 126.863 120.500 0.414 0.000 2.255 58 R HA 0.435 5.148 4.340 0.409 -0.128 0.326 58 R C -1.492 174.920 176.300 0.188 0.000 0.986 58 R CA -1.027 55.263 56.100 0.316 0.000 0.847 58 R CB 1.873 32.254 30.300 0.134 0.000 1.111 58 R HN 0.509 8.978 8.270 0.333 0.000 0.452 59 H N 4.255 123.457 119.070 0.220 0.000 2.569 59 H HA 0.596 5.355 4.556 0.160 -0.107 0.357 59 H C -1.196 174.233 175.328 0.170 0.000 1.153 59 H CA -1.389 54.775 56.048 0.193 0.000 1.193 59 H CB 4.346 34.239 29.762 0.219 0.000 1.602 59 H HN 0.888 9.352 8.280 0.491 0.110 0.523 60 N N 1.581 120.409 118.700 0.213 0.000 2.426 60 N HA 0.176 4.987 4.740 0.118 0.000 0.275 60 N C -0.080 175.498 175.510 0.113 0.000 1.019 60 N CA 0.535 53.657 53.050 0.119 0.000 0.941 60 N CB 1.892 40.394 38.487 0.024 0.000 1.123 60 N HN 0.218 8.594 8.380 0.172 0.107 0.486 61 S N 7.415 123.173 115.700 0.097 0.000 2.696 61 S HA 0.088 4.393 4.470 -0.274 0.000 0.172 61 S C -0.542 173.783 174.600 -0.459 0.000 0.767 61 S CA 1.558 59.722 58.200 -0.060 0.000 0.856 61 S CB 1.107 64.596 63.200 0.480 0.000 0.782 61 S HN -0.041 8.343 8.310 0.122 0.000 0.582 62 Y N -1.876 118.421 120.300 -0.005 0.000 3.208 62 Y HA 0.080 4.565 4.550 -0.109 0.000 0.205 62 Y C 0.629 176.503 175.900 -0.043 0.000 0.923 62 Y CA 1.442 59.513 58.100 -0.048 0.000 1.596 62 Y CB 1.338 39.789 38.460 -0.015 0.000 1.478 62 Y HN -0.252 8.211 8.280 0.306 0.000 0.409 63 N N -2.927 115.864 118.700 0.152 0.000 2.197 63 N HA 0.245 4.915 4.740 -0.117 0.000 0.201 63 N C -0.539 174.697 175.510 -0.457 0.000 1.148 63 N CA 0.263 53.217 53.050 -0.160 0.000 0.883 63 N CB 2.124 40.468 38.487 -0.238 0.000 1.012 63 N HN 0.223 8.800 8.380 0.328 0.000 0.507 64 H N -3.155 115.961 119.070 0.077 0.000 3.038 64 H HA 0.284 4.824 4.556 -0.027 0.000 0.289 64 H C -2.409 172.837 175.328 -0.137 0.000 1.510 64 H CA -0.786 55.201 56.048 -0.102 0.000 1.227 64 H CB 3.262 32.798 29.762 -0.376 0.000 1.880 64 H HN -0.790 7.572 8.280 0.137 0.000 0.594 65 N N -1.179 117.492 118.700 -0.048 0.000 2.361 65 N HA 0.607 5.517 4.740 0.080 -0.122 0.302 65 N C -1.794 173.710 175.510 -0.010 0.000 1.074 65 N CA -0.446 52.610 53.050 0.011 0.000 0.850 65 N CB 3.342 41.854 38.487 0.042 0.000 1.228 65 N HN 0.371 8.708 8.380 -0.072 0.000 0.491 66 I N 1.510 122.198 120.570 0.197 0.000 2.382 66 I HA 0.322 4.826 4.170 0.270 -0.171 0.286 66 I C -1.666 174.687 176.117 0.393 0.000 1.002 66 I CA -1.047 60.452 61.300 0.333 0.000 1.135 66 I CB 2.254 40.553 38.000 0.498 0.000 1.288 66 I HN 1.091 9.340 8.210 0.252 0.112 0.448 67 L N 8.885 130.345 121.223 0.395 0.000 2.260 67 L HA 0.498 5.264 4.340 0.457 -0.153 0.289 67 L C -2.291 174.928 176.870 0.582 0.000 1.057 67 L CA -0.949 54.166 54.840 0.459 0.000 0.811 67 L CB 1.804 44.099 42.059 0.393 0.000 1.184 67 L HN 0.899 9.230 8.230 0.353 0.111 0.429 68 F N 9.641 129.800 119.950 0.349 0.000 2.388 68 F HA 0.663 5.410 4.527 0.144 -0.134 0.358 68 F C -2.269 173.670 175.800 0.232 0.000 1.122 68 F CA -3.090 55.049 58.000 0.232 0.000 1.056 68 F CB 2.610 41.726 39.000 0.192 0.000 1.155 68 F HN 0.907 9.569 8.300 0.604 0.000 0.461 69 F N 3.666 123.424 119.950 -0.319 0.000 2.613 69 F HA 0.898 5.339 4.527 -0.446 -0.181 0.310 69 F C -3.000 172.622 175.800 -0.297 0.000 1.085 69 F CA -3.221 54.581 58.000 -0.329 0.000 0.945 69 F CB 3.359 42.275 39.000 -0.139 0.000 1.298 69 F HN 0.743 8.669 8.300 -0.623 0.000 0.455 70 L N 1.058 122.256 121.223 -0.042 0.000 2.343 70 L HA 0.633 5.080 4.340 -0.132 -0.186 0.278 70 L C -0.689 176.269 176.870 0.147 0.000 0.996 70 L CA -0.677 54.142 54.840 -0.035 0.000 0.831 70 L CB 3.215 45.232 42.059 -0.070 0.000 1.232 70 L HN 0.724 8.990 8.230 0.061 0.000 0.413 71 T N -0.007 114.687 114.554 0.234 0.000 2.743 71 T HA 0.551 5.057 4.350 0.260 0.000 0.293 71 T C -0.704 174.050 174.700 0.089 0.000 0.945 71 T CA -2.990 59.259 62.100 0.249 0.000 1.030 71 T CB 0.804 69.907 68.868 0.392 0.000 0.912 71 T HN 0.613 8.906 8.240 0.248 0.096 0.483 72 P HA -0.057 4.331 4.420 -0.054 0.000 0.216 72 P C 0.182 177.407 177.300 -0.125 0.000 1.153 72 P CA 1.358 64.430 63.100 -0.046 0.000 0.844 72 P CB 0.403 32.060 31.700 -0.071 0.000 0.787 73 H N 1.168 120.178 119.070 -0.101 0.000 2.975 73 H HA -0.161 4.335 4.556 -0.099 0.000 0.303 73 H C -0.722 174.354 175.328 -0.419 0.000 1.023 73 H CA 0.512 56.462 56.048 -0.164 0.000 1.473 73 H CB 0.212 29.936 29.762 -0.063 0.000 1.498 73 H HN -0.071 8.326 8.280 0.194 0.000 0.549 74 R N 2.929 123.324 120.500 -0.176 0.000 2.442 74 R HA -0.034 4.161 4.340 -0.242 0.000 0.291 74 R C -0.258 175.965 176.300 -0.128 0.000 1.069 74 R CA -0.480 55.510 56.100 -0.183 0.000 1.022 74 R CB 0.061 30.328 30.300 -0.054 0.000 0.976 74 R HN 0.218 8.432 8.270 -0.094 0.000 0.443 75 H N 1.235 120.370 119.070 0.109 0.000 3.014 75 H HA 0.291 4.891 4.556 0.075 0.000 0.337 75 H C -1.404 173.991 175.328 0.112 0.000 1.320 75 H CA -1.996 54.104 56.048 0.086 0.000 1.128 75 H CB 2.142 31.927 29.762 0.038 0.000 1.862 75 H HN 0.024 8.298 8.280 -0.010 0.000 0.536 76 R N -0.792 119.859 120.500 0.252 0.000 2.694 76 R HA 0.149 4.827 4.340 0.190 -0.224 0.268 76 R C 1.896 178.308 176.300 0.186 0.000 1.061 76 R CA -0.430 55.781 56.100 0.185 0.000 1.133 76 R CB 0.504 30.877 30.300 0.123 0.000 1.020 76 R HN 0.358 8.755 8.270 0.212 0.000 0.475 77 V N 2.548 122.598 119.914 0.227 0.000 2.295 77 V HA -0.431 4.042 4.120 0.588 0.000 0.246 77 V C 1.472 177.596 176.094 0.050 0.000 1.049 77 V CA 4.375 66.848 62.300 0.288 0.000 1.024 77 V CB -0.317 31.657 31.823 0.251 0.000 0.648 77 V HN -0.317 7.990 8.190 0.196 0.000 0.447 78 S N -1.364 114.364 115.700 0.048 0.000 2.442 78 S HA -0.324 4.099 4.470 -0.077 0.000 0.236 78 S C 1.226 175.818 174.600 -0.014 0.000 1.007 78 S CA 3.054 61.267 58.200 0.021 0.000 0.965 78 S CB -0.819 62.493 63.200 0.187 0.000 0.773 78 S HN 0.235 8.605 8.310 0.100 0.000 0.504 79 A N 1.579 124.365 122.820 -0.057 0.000 1.933 79 A HA -0.176 4.130 4.320 -0.024 0.000 0.218 79 A C 2.052 179.507 177.584 -0.216 0.000 1.175 79 A CA 2.847 54.819 52.037 -0.108 0.000 0.628 79 A CB -0.793 18.128 19.000 -0.133 0.000 0.814 79 A HN -0.632 7.351 8.150 -0.030 0.149 0.444 80 I N -2.279 118.041 120.570 -0.417 0.000 2.406 80 I HA -0.249 3.645 4.170 -0.459 0.000 0.249 80 I C 1.538 177.540 176.117 -0.193 0.000 1.122 80 I CA 0.687 61.685 61.300 -0.504 0.000 1.431 80 I CB -1.272 36.072 38.000 -1.094 0.000 1.087 80 I HN -0.473 7.366 8.210 -0.437 0.109 0.424 81 N N 0.832 119.434 118.700 -0.164 0.000 2.069 81 N HA -0.404 4.301 4.740 -0.059 0.000 0.191 81 N C 1.854 177.358 175.510 -0.009 0.000 1.031 81 N CA 3.450 56.451 53.050 -0.083 0.000 0.852 81 N CB -0.105 38.287 38.487 -0.158 0.000 1.018 81 N HN -0.351 7.831 8.380 -0.206 0.074 0.423 82 N N -0.412 118.303 118.700 0.025 0.000 2.149 82 N HA -0.362 4.420 4.740 0.069 0.000 0.188 82 N C 2.061 177.621 175.510 0.082 0.000 1.019 82 N CA 3.404 56.495 53.050 0.070 0.000 0.857 82 N CB 0.164 38.704 38.487 0.089 0.000 0.997 82 N HN -0.266 8.116 8.380 0.004 0.000 0.426 83 Y N 0.906 121.190 120.300 -0.027 0.000 2.200 83 Y HA -0.367 4.186 4.550 0.005 0.000 0.290 83 Y C 0.961 176.854 175.900 -0.012 0.000 1.137 83 Y CA 3.356 61.453 58.100 -0.005 0.000 1.163 83 Y CB 0.189 38.667 38.460 0.031 0.000 0.988 83 Y HN -0.842 7.447 8.280 0.175 0.097 0.518 84 A N -2.844 120.022 122.820 0.076 0.000 1.897 84 A HA -0.307 3.994 4.320 -0.032 0.000 0.215 84 A C 2.404 179.947 177.584 -0.069 0.000 1.181 84 A CA 2.589 54.625 52.037 -0.001 0.000 0.620 84 A CB -0.742 18.293 19.000 0.059 0.000 0.821 84 A HN -0.010 8.217 8.150 0.129 0.000 0.443 85 Q N -0.068 119.708 119.800 -0.040 0.000 2.226 85 Q HA -0.221 4.089 4.340 -0.050 0.000 0.204 85 Q C 2.335 178.296 176.000 -0.066 0.000 0.975 85 Q CA 2.123 57.902 55.803 -0.040 0.000 0.866 85 Q CB -0.289 28.452 28.738 0.004 0.000 0.915 85 Q HN 0.414 8.568 8.270 -0.010 0.110 0.440 86 K N -0.809 119.538 120.400 -0.089 0.000 2.211 86 K HA -0.162 4.120 4.320 -0.064 0.000 0.203 86 K C 0.389 176.911 176.600 -0.130 0.000 1.050 86 K CA 2.048 58.271 56.287 -0.105 0.000 0.945 86 K CB 0.124 32.538 32.500 -0.143 0.000 0.732 86 K HN -0.634 7.437 8.250 -0.089 0.126 0.451 87 L N -1.193 119.927 121.223 -0.172 0.000 2.888 87 L HA 0.131 4.410 4.340 -0.102 0.000 0.237 87 L C -1.011 175.696 176.870 -0.271 0.000 1.288 87 L CA -0.450 54.291 54.840 -0.165 0.000 1.110 87 L CB -0.432 41.532 42.059 -0.158 0.000 1.441 87 L HN -0.569 7.407 8.230 -0.185 0.143 0.474 88 C N -1.302 117.867 119.300 -0.219 0.000 2.429 88 C HA 0.393 4.748 4.460 -0.440 -0.160 0.310 88 C C 0.577 175.455 174.990 -0.188 0.000 1.446 88 C CA -1.267 57.592 59.018 -0.265 0.000 1.747 88 C CB -0.440 27.210 27.740 -0.150 0.000 2.865 88 C HN -0.426 7.618 8.230 -0.144 0.099 0.554 89 T N -0.021 114.433 114.554 -0.167 0.000 3.044 89 T HA -0.059 4.291 4.350 0.000 0.000 0.255 89 T C 0.131 174.880 174.700 0.081 0.000 1.073 89 T CA 2.041 64.144 62.100 0.004 0.000 1.125 89 T CB -0.156 68.775 68.868 0.106 0.000 0.908 89 T HN -0.045 7.986 8.240 -0.220 0.077 0.480 90 F N -2.021 117.934 119.950 0.009 0.000 2.746 90 F HA 0.336 4.878 4.527 0.025 0.000 0.313 90 F C -0.939 174.888 175.800 0.045 0.000 1.095 90 F CA -1.045 56.968 58.000 0.021 0.000 1.224 90 F CB 1.316 40.322 39.000 0.009 0.000 1.060 90 F HN -0.394 7.565 8.300 -0.569 0.000 0.584 91 S N -1.177 114.260 115.700 -0.439 0.000 2.547 91 S HA 0.253 4.755 4.470 0.054 0.000 0.270 91 S C -1.343 173.141 174.600 -0.193 0.000 1.150 91 S CA -0.685 57.393 58.200 -0.202 0.000 0.850 91 S CB 3.060 66.118 63.200 -0.238 0.000 1.118 91 S HN -0.552 7.339 8.310 -0.698 0.000 0.461 92 F N -0.003 119.841 119.950 -0.177 0.000 2.380 92 F HA 0.093 4.543 4.527 -0.127 0.000 0.295 92 F C -1.518 174.192 175.800 -0.150 0.000 1.292 92 F CA -0.497 57.418 58.000 -0.142 0.000 1.248 92 F CB 0.456 39.393 39.000 -0.105 0.000 1.338 92 F HN 0.321 8.969 8.300 0.580 0.000 0.524 93 L N -0.182 120.876 121.223 -0.276 0.000 2.641 93 L HA 0.296 4.255 4.340 -0.635 0.000 0.261 93 L C -1.719 175.098 176.870 -0.087 0.000 0.926 93 L CA -0.145 54.489 54.840 -0.343 0.000 0.917 93 L CB 3.182 45.112 42.059 -0.215 0.000 1.361 93 L HN -0.131 8.154 8.230 0.092 0.000 0.417 94 I N 5.419 125.941 120.570 -0.080 0.000 2.555 94 I HA 0.322 4.523 4.170 0.051 0.000 0.275 94 I C -1.832 174.354 176.117 0.116 0.000 1.082 94 I CA -0.888 60.417 61.300 0.009 0.000 1.167 94 I CB 1.113 39.055 38.000 -0.096 0.000 1.312 94 I HN 0.382 8.481 8.210 -0.186 0.000 0.493 95 C N 7.817 127.220 119.300 0.171 0.000 2.281 95 C HA 0.798 5.759 4.460 0.421 -0.249 0.325 95 C C -0.793 174.357 174.990 0.267 0.000 1.282 95 C CA -2.186 56.997 59.018 0.276 0.000 1.640 95 C CB 0.729 28.577 27.740 0.181 0.000 2.288 95 C HN 0.574 8.862 8.230 0.097 0.000 0.507 96 K N 7.414 128.020 120.400 0.343 0.000 2.480 96 K HA 0.267 4.667 4.320 0.134 0.000 0.258 96 K C -1.490 175.170 176.600 0.100 0.000 0.990 96 K CA -2.000 54.395 56.287 0.180 0.000 0.857 96 K CB 4.646 37.239 32.500 0.156 0.000 1.384 96 K HN 0.106 8.621 8.250 0.441 0.000 0.446 97 G N -0.842 107.977 108.800 0.031 0.000 2.403 97 G HA2 0.225 4.081 3.960 -0.174 0.000 0.259 97 G HA3 0.225 4.124 3.960 -0.100 0.000 0.259 97 G C -1.428 173.348 174.900 -0.207 0.000 1.244 97 G CA -0.317 44.718 45.100 -0.109 0.000 0.849 97 G HN 0.273 8.583 8.290 0.033 0.000 0.532 98 V N 4.613 124.363 119.914 -0.274 0.000 2.432 98 V HA -0.034 3.959 4.120 -0.211 0.000 0.275 98 V C -0.250 175.743 176.094 -0.168 0.000 1.043 98 V CA 0.041 62.226 62.300 -0.192 0.000 0.925 98 V CB 0.384 32.179 31.823 -0.046 0.000 0.985 98 V HN 0.051 7.990 8.190 -0.419 0.000 0.466 99 N N 7.145 125.771 118.700 -0.124 0.000 2.290 99 N HA -0.011 4.667 4.740 -0.103 0.000 0.179 99 N C -0.333 175.135 175.510 -0.070 0.000 1.016 99 N CA 1.412 54.410 53.050 -0.087 0.000 0.871 99 N CB 1.539 39.992 38.487 -0.055 0.000 0.987 99 N HN 0.518 8.716 8.380 -0.130 0.104 0.431 100 K N 0.401 120.777 120.400 -0.040 0.000 2.616 100 K HA 0.283 4.533 4.320 -0.116 0.000 0.241 100 K C -0.949 175.593 176.600 -0.096 0.000 0.961 100 K CA -1.115 55.125 56.287 -0.078 0.000 0.942 100 K CB 1.222 33.699 32.500 -0.038 0.000 1.153 100 K HN -0.373 7.868 8.250 -0.016 0.000 0.452 101 E N 6.602 126.769 120.200 -0.056 0.000 2.001 101 E HA -0.329 4.280 4.350 0.431 0.000 0.195 101 E C 0.816 177.470 176.600 0.090 0.000 1.002 101 E CA 3.046 59.542 56.400 0.159 0.000 0.819 101 E CB -0.733 29.053 29.700 0.143 0.000 0.769 101 E HN 0.574 8.854 8.360 -0.133 0.000 0.454 102 Y N -0.416 119.810 120.300 -0.123 0.000 2.151 102 Y HA -0.298 4.262 4.550 0.016 0.000 0.284 102 Y C 1.780 177.550 175.900 -0.217 0.000 1.166 102 Y CA 3.600 61.636 58.100 -0.106 0.000 1.163 102 Y CB -0.329 38.030 38.460 -0.168 0.000 0.974 102 Y HN -0.006 8.224 8.280 -0.083 0.000 0.511 103 L N -2.136 118.970 121.223 -0.196 0.000 2.046 103 L HA -0.295 3.763 4.340 -0.469 0.000 0.208 103 L C 2.158 178.393 176.870 -1.058 0.000 1.077 103 L CA 2.906 57.357 54.840 -0.649 0.000 0.747 103 L CB -0.805 40.774 42.059 -0.801 0.000 0.896 103 L HN -0.287 7.833 8.230 -0.169 0.009 0.432 104 M N -0.368 118.750 119.600 -0.804 0.000 2.175 104 M HA -0.455 3.619 4.480 -0.676 0.000 0.264 104 M C 2.023 177.959 176.300 -0.608 0.000 1.063 104 M CA 3.992 58.886 55.300 -0.676 0.000 1.119 104 M CB -0.003 32.261 32.600 -0.559 0.000 1.377 104 M HN -0.065 7.803 8.290 -0.531 0.103 0.415 105 Y N -0.318 119.632 120.300 -0.583 0.000 2.274 105 Y HA -0.471 3.741 4.550 -0.563 0.000 0.290 105 Y C 1.542 177.292 175.900 -0.251 0.000 1.145 105 Y CA 4.026 61.879 58.100 -0.412 0.000 1.203 105 Y CB -0.174 38.167 38.460 -0.198 0.000 0.984 105 Y HN 0.346 8.467 8.280 -0.265 0.000 0.533 106 S N 1.017 116.605 115.700 -0.188 0.000 2.382 106 S HA -0.288 4.146 4.470 -0.061 0.000 0.228 106 S C 1.935 176.409 174.600 -0.210 0.000 1.027 106 S CA 3.817 61.929 58.200 -0.147 0.000 0.991 106 S CB -0.410 62.723 63.200 -0.112 0.000 0.823 106 S HN -0.158 7.926 8.310 -0.179 0.119 0.469 107 A N 1.329 123.970 122.820 -0.298 0.000 1.970 107 A HA -0.034 4.231 4.320 -0.092 0.000 0.216 107 A C 1.471 178.827 177.584 -0.380 0.000 1.170 107 A CA 2.431 54.325 52.037 -0.238 0.000 0.645 107 A CB -0.364 18.548 19.000 -0.146 0.000 0.816 107 A HN -0.568 7.225 8.150 -0.413 0.109 0.447 108 L N -4.470 116.454 121.223 -0.497 0.000 2.650 108 L HA -0.046 4.067 4.340 -0.377 0.000 0.235 108 L C -0.741 176.065 176.870 -0.105 0.000 1.149 108 L CA 0.472 55.068 54.840 -0.407 0.000 0.887 108 L CB -0.513 41.112 42.059 -0.724 0.000 1.021 108 L HN -0.140 7.676 8.230 -0.532 0.094 0.441 109 T N -5.781 108.683 114.554 -0.149 0.000 3.231 109 T HA 0.260 4.618 4.350 0.014 0.000 0.292 109 T C -0.604 174.110 174.700 0.023 0.000 1.001 109 T CA -1.294 60.763 62.100 -0.072 0.000 0.920 109 T CB 0.611 69.351 68.868 -0.212 0.000 1.140 109 T HN -0.690 7.324 8.240 -0.192 0.111 0.525 110 R N 1.044 121.601 120.500 0.094 0.000 2.670 110 R HA 0.271 4.652 4.340 0.068 0.000 0.289 110 R C -0.294 176.083 176.300 0.128 0.000 0.965 110 R CA -1.265 54.899 56.100 0.106 0.000 0.899 110 R CB 2.223 32.588 30.300 0.108 0.000 1.173 110 R HN -0.910 7.449 8.270 0.148 0.000 0.456 111 D N 3.820 124.258 120.400 0.063 0.000 2.913 111 D HA -0.406 4.238 4.640 0.006 0.000 0.555 111 D C -0.302 175.960 176.300 -0.063 0.000 0.581 111 D CA 4.388 58.395 54.000 0.012 0.000 1.517 111 D CB -1.639 39.173 40.800 0.020 0.000 0.270 111 D HN 0.623 9.026 8.370 0.055 0.000 0.245 112 P HA -0.125 4.058 4.420 -0.395 0.000 0.216 112 P C 0.219 177.203 177.300 -0.526 0.000 1.153 112 P CA 1.419 64.218 63.100 -0.502 0.000 0.844 112 P CB 0.392 31.517 31.700 -0.959 0.000 0.787 113 F N -0.649 119.218 119.950 -0.138 0.000 2.439 113 F HA 0.406 5.243 4.527 -0.052 -0.341 0.356 113 F C -0.606 175.196 175.800 0.003 0.000 1.161 113 F CA -0.598 57.373 58.000 -0.048 0.000 1.151 113 F CB -0.929 38.064 39.000 -0.012 0.000 1.222 113 F HN -0.283 7.990 8.300 -0.044 0.000 0.558 114 S N 3.357 119.126 115.700 0.115 0.000 2.654 114 S HA 0.153 4.658 4.470 0.059 0.000 0.283 114 S C -1.126 173.494 174.600 0.033 0.000 1.180 114 S CA -1.346 56.890 58.200 0.060 0.000 1.021 114 S CB 1.164 64.363 63.200 -0.001 0.000 1.018 114 S HN -0.065 8.280 8.310 0.060 0.000 0.532 115 V N 3.583 123.463 119.914 -0.057 0.000 2.347 115 V HA -0.028 3.714 4.120 -0.631 0.000 0.280 115 V C -0.329 175.676 176.094 -0.149 0.000 1.021 115 V CA 0.135 62.283 62.300 -0.252 0.000 0.847 115 V CB 0.001 31.744 31.823 -0.132 0.000 0.990 115 V HN 0.321 8.501 8.190 -0.017 0.000 0.444 116 I N 7.564 128.029 120.570 -0.174 0.000 2.641 116 I HA 0.030 4.163 4.170 -0.063 0.000 0.232 116 I C 0.300 176.379 176.117 -0.064 0.000 1.060 116 I CA 2.041 63.288 61.300 -0.088 0.000 1.417 116 I CB 0.752 38.708 38.000 -0.075 0.000 1.227 116 I HN 0.211 8.252 8.210 -0.282 0.000 0.434 117 E N -1.424 118.741 120.200 -0.058 0.000 2.317 117 E HA 0.316 4.679 4.350 0.022 0.000 0.270 117 E C -2.231 174.461 176.600 0.154 0.000 0.885 117 E CA -1.250 55.149 56.400 -0.001 0.000 0.760 117 E CB 3.215 32.824 29.700 -0.151 0.000 1.227 117 E HN -0.507 7.812 8.360 -0.067 0.000 0.434 118 E N -0.140 120.190 120.200 0.216 0.000 2.392 118 E HA 0.644 5.320 4.350 0.223 -0.192 0.279 118 E C -0.679 176.049 176.600 0.213 0.000 0.964 118 E CA -1.522 55.024 56.400 0.243 0.000 0.777 118 E CB 3.688 33.606 29.700 0.364 0.000 1.249 118 E HN 0.184 8.647 8.360 0.171 0.000 0.449 119 S N 1.057 116.821 115.700 0.106 0.000 2.362 119 S HA -0.039 4.501 4.470 0.118 0.000 0.221 119 S C 0.867 175.575 174.600 0.179 0.000 1.032 119 S CA 2.337 60.601 58.200 0.106 0.000 0.973 119 S CB 0.522 63.719 63.200 -0.005 0.000 0.849 119 S HN 0.357 8.615 8.310 -0.087 0.000 0.465 120 L N 1.543 122.959 121.223 0.322 0.000 2.439 120 L HA 0.222 4.666 4.340 0.174 0.000 0.269 120 L C -1.135 175.848 176.870 0.188 0.000 1.179 120 L CA -1.875 53.116 54.840 0.253 0.000 0.828 120 L CB 0.163 42.364 42.059 0.237 0.000 1.106 120 L HN -0.484 8.044 8.230 0.498 0.000 0.467 121 P HA 0.077 4.561 4.420 0.108 0.000 0.225 121 P C -0.710 176.643 177.300 0.087 0.000 1.830 121 P CA -0.380 62.776 63.100 0.095 0.000 1.051 121 P CB -1.693 30.042 31.700 0.060 0.000 1.929 122 G N 1.394 110.261 108.800 0.110 0.000 2.330 122 G HA2 -0.216 3.830 3.960 0.144 0.000 0.125 122 G HA3 -0.216 3.792 3.960 0.080 0.000 0.125 122 G C -0.763 174.146 174.900 0.015 0.000 1.060 122 G CA -0.395 44.765 45.100 0.099 0.000 0.743 122 G HN -0.342 8.193 8.290 0.153 -0.153 0.480 123 G N -0.600 108.183 108.800 -0.030 0.000 2.641 123 G HA2 -0.406 3.272 3.960 -0.685 0.000 0.254 123 G HA3 -0.406 3.082 3.960 -0.787 0.000 0.254 123 G C -1.073 173.246 174.900 -0.968 0.000 1.315 123 G CA -0.107 44.603 45.100 -0.651 0.000 0.907 123 G HN -0.202 8.634 8.290 0.157 -0.452 0.572 124 L N 1.427 121.771 121.223 -1.465 0.000 2.453 124 L HA -0.071 3.587 4.340 -1.136 0.000 0.261 124 L C -0.811 175.577 176.870 -0.803 0.000 1.179 124 L CA 0.583 54.696 54.840 -1.210 0.000 0.813 124 L CB 0.761 42.106 42.059 -1.191 0.000 1.110 124 L HN 0.029 7.124 8.230 -1.892 0.000 0.466 125 K N -2.094 117.930 120.400 -0.627 0.000 2.250 125 K HA 0.473 4.885 4.320 0.153 0.000 0.261 125 K C 1.071 177.600 176.600 -0.119 0.000 1.047 125 K CA -1.877 54.294 56.287 -0.193 0.000 0.884 125 K CB 3.359 35.791 32.500 -0.112 0.000 1.476 125 K HN 0.560 8.656 8.250 -0.909 -0.391 0.445 126 E N 0.815 121.041 120.200 0.044 0.000 2.482 126 E HA -0.226 4.279 4.350 0.258 0.000 0.196 126 E C 0.059 176.637 176.600 -0.036 0.000 1.047 126 E CA 2.638 59.093 56.400 0.091 0.000 0.869 126 E CB -0.964 28.795 29.700 0.098 0.000 0.836 126 E HN 0.496 8.909 8.360 0.088 0.000 0.520 127 H N -5.767 113.252 119.070 -0.084 0.000 2.535 127 H HA -0.002 4.510 4.556 -0.072 0.000 0.273 127 H C 0.123 175.314 175.328 -0.228 0.000 0.983 127 H CA 0.973 56.949 56.048 -0.120 0.000 1.238 127 H CB -0.174 29.526 29.762 -0.103 0.000 1.412 127 H HN -0.152 7.877 8.280 -0.306 0.067 0.562 128 D N -0.378 119.538 120.400 -0.807 0.000 2.354 128 D HA -0.024 4.335 4.640 -0.469 0.000 0.209 128 D C -0.855 174.920 176.300 -0.874 0.000 1.015 128 D CA 1.929 55.390 54.000 -0.898 0.000 0.867 128 D CB 1.281 41.276 40.800 -1.342 0.000 0.933 128 D HN -0.444 7.267 8.370 -1.019 0.048 0.520 129 F N -2.456 117.428 119.950 -0.110 0.000 2.979 129 F HA 0.245 4.731 4.527 -0.067 0.000 0.370 129 F C -1.793 173.982 175.800 -0.042 0.000 1.320 129 F CA -1.492 56.467 58.000 -0.067 0.000 1.095 129 F CB 1.759 40.727 39.000 -0.054 0.000 1.553 129 F HN -1.071 6.826 8.300 -0.410 0.157 0.493 130 N N 0.280 119.100 118.700 0.200 0.000 2.399 130 N HA 0.248 5.030 4.740 0.070 0.000 0.284 130 N C -2.231 173.320 175.510 0.067 0.000 1.025 130 N CA -2.031 51.073 53.050 0.090 0.000 0.885 130 N CB 1.214 39.733 38.487 0.053 0.000 1.339 130 N HN -0.122 8.411 8.380 0.255 0.000 0.487 131 P HA 0.000 4.432 4.420 0.021 0.000 0.216 131 P CA 0.000 63.115 63.100 0.025 0.000 0.800 131 P CB 0.000 31.713 31.700 0.022 0.000 0.726