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 2db2_1_A DATA FIRST_RESID 51 DATA SEQUENCE GSSGSSGASR DLLKEFPQPK NLLNSVIGRA LGISHAKDKL VYVHTNGPKK DATA SEQUENCE KKVTLHIKWP KSVEVEGYGS KKIDAERQAA AAACQLFKGW GLLGPRNELF DATA SEQUENCE DAAKYRVLAD RFGSGPSSG 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 51 G C 0.000 174.907 174.900 0.011 0.000 0.946 51 G CA 0.000 45.109 45.100 0.014 0.000 0.502 52 S N -0.251 115.454 115.700 0.009 0.000 2.384 52 S HA 0.081 4.555 4.470 0.007 0.000 0.217 52 S C 0.874 175.478 174.600 0.006 0.000 1.041 52 S CA 0.170 58.374 58.200 0.007 0.000 0.948 52 S CB 0.410 63.613 63.200 0.005 0.000 0.872 52 S HN 0.102 8.418 8.310 0.009 0.000 0.512 53 S N 0.609 116.312 115.700 0.005 0.000 2.632 53 S HA 0.135 4.607 4.470 0.003 0.000 0.271 53 S C -1.079 173.524 174.600 0.005 0.000 1.260 53 S CA 0.084 58.286 58.200 0.004 0.000 1.010 53 S CB 0.407 63.608 63.200 0.002 0.000 0.965 53 S HN -0.317 7.997 8.310 0.005 0.000 0.534 54 G N 2.500 111.302 108.800 0.003 0.000 3.559 54 G HA2 0.032 3.994 3.960 0.002 0.000 0.239 54 G HA3 0.032 3.996 3.960 0.007 0.000 0.239 54 G C -0.854 174.046 174.900 0.001 0.000 3.928 54 G CA -0.190 44.912 45.100 0.003 0.000 0.458 54 G HN 0.059 8.350 8.290 0.002 0.000 0.270 55 S N 1.265 116.963 115.700 -0.002 0.000 2.664 55 S HA 0.352 4.820 4.470 -0.003 0.000 0.304 55 S C -0.047 174.548 174.600 -0.008 0.000 1.099 55 S CA -0.630 57.567 58.200 -0.005 0.000 1.003 55 S CB 1.871 65.068 63.200 -0.005 0.000 1.092 55 S HN -0.176 8.132 8.310 -0.003 0.000 0.525 56 S N 1.193 116.887 115.700 -0.010 0.000 2.505 56 S HA 0.105 4.566 4.470 -0.016 0.000 0.276 56 S C -0.413 174.176 174.600 -0.019 0.000 1.274 56 S CA -0.149 58.042 58.200 -0.014 0.000 1.053 56 S CB 0.248 63.440 63.200 -0.013 0.000 0.919 56 S HN 0.012 8.317 8.310 -0.008 0.000 0.490 57 G N 2.459 111.245 108.800 -0.023 0.000 2.952 57 G HA2 -0.177 3.760 3.960 -0.037 0.000 0.431 57 G HA3 -0.177 3.766 3.960 -0.028 0.000 0.431 57 G C -1.562 173.323 174.900 -0.026 0.000 1.325 57 G CA -0.414 44.669 45.100 -0.029 0.000 1.146 57 G HN 0.039 8.316 8.290 -0.022 0.000 0.581 58 A N 5.182 127.984 122.820 -0.029 0.000 2.412 58 A HA 0.376 4.685 4.320 -0.017 0.000 0.334 58 A C -0.100 177.467 177.584 -0.028 0.000 1.419 58 A CA -0.678 51.346 52.037 -0.022 0.000 0.930 58 A CB 0.797 19.791 19.000 -0.010 0.000 1.149 58 A HN 0.045 8.173 8.150 -0.038 0.000 0.515 59 S N 2.957 118.641 115.700 -0.026 0.000 2.356 59 S HA -0.207 4.242 4.470 -0.034 0.000 0.223 59 S C 0.138 174.722 174.600 -0.026 0.000 1.032 59 S CA 1.672 59.855 58.200 -0.028 0.000 1.005 59 S CB 0.269 63.455 63.200 -0.024 0.000 0.867 59 S HN 0.504 8.800 8.310 -0.023 0.000 0.449 60 R N 1.681 122.168 120.500 -0.022 0.000 2.594 60 R HA 0.063 4.389 4.340 -0.024 0.000 0.272 60 R C -1.416 174.872 176.300 -0.019 0.000 1.074 60 R CA -0.379 55.707 56.100 -0.023 0.000 1.105 60 R CB 0.978 31.262 30.300 -0.027 0.000 1.008 60 R HN -0.282 7.975 8.270 -0.021 0.000 0.472 61 D N 1.382 121.770 120.400 -0.020 0.000 2.371 61 D HA -0.027 4.611 4.640 -0.003 0.000 0.256 61 D C 1.058 177.354 176.300 -0.008 0.000 1.193 61 D CA 0.380 54.374 54.000 -0.009 0.000 0.881 61 D CB 0.101 40.896 40.800 -0.009 0.000 1.143 61 D HN 0.142 8.498 8.370 -0.023 0.000 0.473 62 L N 3.936 125.178 121.223 0.032 0.000 2.056 62 L HA -0.338 4.018 4.340 0.026 0.000 0.207 62 L C 1.798 178.705 176.870 0.063 0.000 1.078 62 L CA 2.446 57.336 54.840 0.084 0.000 0.749 62 L CB 0.150 42.334 42.059 0.208 0.000 0.901 62 L HN 0.362 8.616 8.230 0.039 0.000 0.433 63 L N -3.123 118.150 121.223 0.084 0.000 2.064 63 L HA -0.392 4.244 4.340 0.149 -0.206 0.216 63 L C 1.644 178.502 176.870 -0.020 0.000 1.077 63 L CA 2.566 57.449 54.840 0.072 0.000 0.766 63 L CB -0.805 41.286 42.059 0.054 0.000 0.890 63 L HN -0.114 8.164 8.230 0.080 0.000 0.435 64 K N -3.577 116.788 120.400 -0.059 0.000 2.107 64 K HA -0.326 3.956 4.320 -0.063 0.000 0.211 64 K C 1.676 178.171 176.600 -0.176 0.000 1.049 64 K CA 2.318 58.548 56.287 -0.095 0.000 0.927 64 K CB -0.408 32.038 32.500 -0.090 0.000 0.714 64 K HN -0.558 7.659 8.250 -0.037 0.011 0.452 65 E N -3.754 116.237 120.200 -0.348 0.000 2.140 65 E HA -0.067 4.055 4.350 -0.381 0.000 0.191 65 E C 0.635 176.859 176.600 -0.628 0.000 0.973 65 E CA 1.214 57.250 56.400 -0.606 0.000 0.829 65 E CB 1.347 30.438 29.700 -1.014 0.000 0.781 65 E HN -0.222 7.824 8.360 -0.343 0.109 0.466 66 F N -1.157 118.787 119.950 -0.011 0.000 2.363 66 F HA 0.446 4.964 4.527 -0.015 0.000 0.366 66 F C -1.573 174.221 175.800 -0.010 0.000 1.083 66 F CA -3.177 54.815 58.000 -0.014 0.000 1.176 66 F CB -0.424 38.565 39.000 -0.018 0.000 1.432 66 F HN -0.496 7.503 8.300 -0.379 0.074 0.482 67 P HA -0.082 4.369 4.420 0.051 0.000 0.215 67 P C -0.496 176.846 177.300 0.069 0.000 1.157 67 P CA 1.717 64.854 63.100 0.062 0.000 0.859 67 P CB 0.560 32.277 31.700 0.028 0.000 0.786 68 Q N -4.183 115.659 119.800 0.071 0.000 2.788 68 Q HA 0.546 4.911 4.340 0.041 0.000 0.278 68 Q C -1.647 174.379 176.000 0.044 0.000 1.126 68 Q CA -3.078 52.754 55.803 0.047 0.000 1.017 68 Q CB -0.645 28.110 28.738 0.027 0.000 1.219 68 Q HN 0.194 8.513 8.270 0.081 0.000 0.503 69 P HA 0.012 4.413 4.420 -0.031 0.000 0.221 69 P C 1.227 178.519 177.300 -0.014 0.000 1.150 69 P CA 1.629 64.731 63.100 0.003 0.000 0.800 69 P CB 0.411 32.121 31.700 0.016 0.000 0.787 70 K N -3.182 117.227 120.400 0.014 0.000 2.097 70 K HA -0.283 4.062 4.320 0.042 0.000 0.205 70 K C 1.446 178.036 176.600 -0.017 0.000 1.050 70 K CA 3.172 59.466 56.287 0.012 0.000 0.938 70 K CB -0.398 32.103 32.500 0.001 0.000 0.718 70 K HN 0.268 8.505 8.250 0.025 0.028 0.442 71 N N -1.205 117.483 118.700 -0.019 0.000 2.368 71 N HA -0.096 4.624 4.740 -0.034 0.000 0.178 71 N C 1.835 177.319 175.510 -0.043 0.000 1.021 71 N CA 2.078 55.111 53.050 -0.028 0.000 0.875 71 N CB 0.275 38.752 38.487 -0.016 0.000 1.020 71 N HN -0.808 7.552 8.380 -0.008 0.015 0.433 72 L N 1.307 122.506 121.223 -0.040 0.000 1.976 72 L HA -0.342 3.974 4.340 -0.039 0.000 0.209 72 L C 1.207 177.996 176.870 -0.134 0.000 1.071 72 L CA 3.386 58.193 54.840 -0.057 0.000 0.746 72 L CB 0.089 42.136 42.059 -0.020 0.000 0.890 72 L HN 0.479 8.588 8.230 -0.021 0.108 0.432 73 L N -2.538 118.571 121.223 -0.190 0.000 1.971 73 L HA -0.442 3.595 4.340 -0.505 0.000 0.215 73 L C 1.343 178.062 176.870 -0.252 0.000 1.072 73 L CA 3.473 58.115 54.840 -0.329 0.000 0.758 73 L CB -0.301 41.580 42.059 -0.297 0.000 0.889 73 L HN -0.358 7.679 8.230 -0.147 0.105 0.433 74 N N -2.760 115.859 118.700 -0.136 0.000 2.061 74 N HA -0.453 4.236 4.740 -0.086 0.000 0.193 74 N C 2.198 177.634 175.510 -0.124 0.000 1.030 74 N CA 3.212 56.203 53.050 -0.098 0.000 0.856 74 N CB -0.313 38.141 38.487 -0.055 0.000 1.023 74 N HN -0.446 7.873 8.380 -0.101 0.000 0.424 75 S N -0.148 115.485 115.700 -0.112 0.000 2.387 75 S HA -0.387 4.029 4.470 -0.090 0.000 0.230 75 S C 1.743 176.252 174.600 -0.151 0.000 1.035 75 S CA 3.220 61.358 58.200 -0.102 0.000 1.014 75 S CB -0.098 63.064 63.200 -0.064 0.000 0.836 75 S HN -0.079 8.169 8.310 -0.099 0.003 0.466 76 V N 1.957 121.761 119.914 -0.183 0.000 2.214 76 V HA -0.411 3.593 4.120 -0.194 0.000 0.244 76 V C 1.873 177.713 176.094 -0.424 0.000 1.045 76 V CA 3.109 65.271 62.300 -0.231 0.000 0.993 76 V CB -0.532 31.194 31.823 -0.161 0.000 0.633 76 V HN -0.543 7.417 8.190 -0.185 0.118 0.449 77 I N -1.176 119.187 120.570 -0.345 0.000 2.315 77 I HA -0.514 3.067 4.170 -0.982 0.000 0.251 77 I C 2.297 178.148 176.117 -0.443 0.000 1.125 77 I CA 3.740 64.731 61.300 -0.515 0.000 1.392 77 I CB -0.888 36.976 38.000 -0.227 0.000 1.065 77 I HN -0.744 7.327 8.210 -0.232 0.000 0.424 78 G N -2.197 106.437 108.800 -0.276 0.000 2.448 78 G HA2 -0.316 3.506 3.960 -0.152 0.000 0.219 78 G HA3 -0.316 3.599 3.960 -0.139 -0.039 0.219 78 G C 0.250 175.031 174.900 -0.198 0.000 1.127 78 G CA 1.700 46.687 45.100 -0.188 0.000 0.766 78 G HN 0.457 8.580 8.290 -0.238 0.024 0.552 79 R N 0.974 121.305 120.500 -0.281 0.000 2.105 79 R HA -0.042 4.237 4.340 -0.102 0.000 0.214 79 R C 1.348 177.481 176.300 -0.278 0.000 1.091 79 R CA 1.958 57.930 56.100 -0.212 0.000 1.007 79 R CB 0.175 30.393 30.300 -0.136 0.000 0.912 79 R HN -0.195 7.702 8.270 -0.358 0.158 0.450 80 A N -1.768 120.665 122.820 -0.646 0.000 1.855 80 A HA -0.201 4.030 4.320 -0.148 0.000 0.215 80 A C 1.071 178.441 177.584 -0.356 0.000 1.191 80 A CA 2.906 54.615 52.037 -0.546 0.000 0.613 80 A CB 0.420 18.779 19.000 -1.068 0.000 0.829 80 A HN -0.320 7.311 8.150 -0.864 0.000 0.442 81 L N -6.824 114.102 121.223 -0.494 0.000 2.416 81 L HA 0.207 4.407 4.340 -0.234 0.000 0.188 81 L C 0.811 177.612 176.870 -0.116 0.000 1.145 81 L CA 0.508 55.160 54.840 -0.313 0.000 0.826 81 L CB 1.573 43.385 42.059 -0.411 0.000 1.064 81 L HN -0.206 7.625 8.230 -0.665 0.000 0.490 82 G N -5.012 103.736 108.800 -0.086 0.000 2.169 82 G HA2 0.110 4.208 3.960 -0.032 0.000 0.286 82 G HA3 0.110 4.161 3.960 0.152 0.000 0.286 82 G C -0.812 174.078 174.900 -0.017 0.000 1.742 82 G CA -0.245 44.865 45.100 0.016 0.000 0.904 82 G HN -0.595 7.584 8.290 -0.186 0.000 0.735 83 I N 3.361 123.898 120.570 -0.056 0.000 2.181 83 I HA -0.533 3.595 4.170 -0.069 0.000 0.247 83 I C 1.109 177.189 176.117 -0.062 0.000 1.081 83 I CA 4.009 65.272 61.300 -0.062 0.000 1.340 83 I CB 0.093 38.059 38.000 -0.058 0.000 1.036 83 I HN -0.059 8.117 8.210 -0.057 0.000 0.417 84 S N -0.763 114.879 115.700 -0.097 0.000 2.370 84 S HA -0.340 4.058 4.470 -0.120 0.000 0.226 84 S C 2.325 176.816 174.600 -0.182 0.000 1.033 84 S CA 3.375 61.474 58.200 -0.167 0.000 1.011 84 S CB -0.855 62.188 63.200 -0.261 0.000 0.852 84 S HN 0.098 8.344 8.310 -0.089 0.010 0.457 85 H N 4.453 123.496 119.070 -0.046 0.000 2.333 85 H HA -0.107 4.437 4.556 -0.019 0.000 0.302 85 H C 2.298 177.607 175.328 -0.031 0.000 1.075 85 H CA 3.052 59.077 56.048 -0.038 0.000 1.348 85 H CB -0.066 29.663 29.762 -0.055 0.000 1.393 85 H HN -0.310 7.820 8.280 -0.097 0.091 0.509 86 A N -0.793 122.066 122.820 0.065 0.000 1.985 86 A HA -0.496 3.842 4.320 0.030 0.000 0.223 86 A C 1.538 179.154 177.584 0.054 0.000 1.189 86 A CA 3.351 55.404 52.037 0.026 0.000 0.658 86 A CB -1.179 17.802 19.000 -0.031 0.000 0.820 86 A HN 0.617 8.690 8.150 0.051 0.108 0.464 87 K N -3.416 117.003 120.400 0.032 0.000 2.071 87 K HA -0.457 3.882 4.320 0.033 0.000 0.217 87 K C 1.590 178.233 176.600 0.072 0.000 1.054 87 K CA 3.654 59.962 56.287 0.035 0.000 0.937 87 K CB -0.439 32.063 32.500 0.002 0.000 0.719 87 K HN -0.658 7.573 8.250 0.008 0.023 0.454 88 D N -4.794 115.651 120.400 0.076 0.000 2.162 88 D HA -0.159 4.533 4.640 0.085 0.000 0.203 88 D C 1.686 178.054 176.300 0.113 0.000 0.967 88 D CA 2.063 56.117 54.000 0.090 0.000 0.840 88 D CB -0.036 40.815 40.800 0.084 0.000 0.972 88 D HN -0.284 8.133 8.370 0.070 -0.005 0.482 89 K N -0.904 119.569 120.400 0.121 0.000 2.089 89 K HA -0.310 4.104 4.320 0.157 0.000 0.210 89 K C 0.797 177.493 176.600 0.161 0.000 1.048 89 K CA 2.183 58.560 56.287 0.150 0.000 0.926 89 K CB 0.254 32.845 32.500 0.152 0.000 0.714 89 K HN -0.734 7.517 8.250 0.112 0.066 0.448 90 L N -1.917 119.400 121.223 0.158 0.000 2.264 90 L HA 0.127 4.543 4.340 0.126 0.000 0.287 90 L C -0.849 176.160 176.870 0.232 0.000 1.039 90 L CA -0.801 54.143 54.840 0.173 0.000 0.829 90 L CB 0.035 42.224 42.059 0.217 0.000 1.211 90 L HN -0.153 8.158 8.230 0.144 0.005 0.427 91 V N 3.922 123.930 119.914 0.156 0.000 2.547 91 V HA 0.251 4.542 4.120 0.286 0.000 0.299 91 V C -1.065 175.111 176.094 0.137 0.000 1.040 91 V CA -2.664 59.757 62.300 0.203 0.000 0.913 91 V CB 2.062 33.960 31.823 0.125 0.000 0.992 91 V HN 0.322 8.574 8.190 0.103 0.000 0.449 92 Y N 4.531 124.873 120.300 0.071 0.000 2.328 92 Y HA 0.141 4.837 4.550 0.048 -0.116 0.336 92 Y C -0.336 175.603 175.900 0.064 0.000 0.960 92 Y CA -1.261 56.872 58.100 0.056 0.000 1.134 92 Y CB 1.469 39.960 38.460 0.051 0.000 1.166 92 Y HN 0.181 8.732 8.280 0.450 0.000 0.464 93 V N 5.137 125.125 119.914 0.123 0.000 2.384 93 V HA 0.213 4.417 4.120 0.140 0.000 0.287 93 V C -1.088 175.016 176.094 0.016 0.000 1.020 93 V CA -1.074 61.283 62.300 0.096 0.000 0.850 93 V CB 1.820 33.685 31.823 0.070 0.000 0.987 93 V HN 0.144 8.263 8.190 0.056 0.105 0.436 94 H N 7.260 126.360 119.070 0.050 0.000 2.487 94 H HA 0.638 5.365 4.556 0.019 -0.160 0.333 94 H C -0.243 175.087 175.328 0.003 0.000 1.114 94 H CA -0.191 55.871 56.048 0.023 0.000 1.310 94 H CB 2.137 31.912 29.762 0.021 0.000 1.462 94 H HN 0.383 8.829 8.280 0.275 0.000 0.516 95 T N 2.440 117.039 114.554 0.074 0.000 2.940 95 T HA 0.252 4.627 4.350 0.042 0.000 0.288 95 T C -1.890 172.830 174.700 0.034 0.000 1.045 95 T CA -1.751 60.368 62.100 0.032 0.000 1.018 95 T CB 1.525 70.382 68.868 -0.018 0.000 1.151 95 T HN 0.329 8.591 8.240 0.037 0.000 0.529 96 N N -0.070 118.641 118.700 0.018 0.000 2.336 96 N HA 0.127 4.876 4.740 0.015 0.000 0.290 96 N C -0.751 174.763 175.510 0.007 0.000 1.058 96 N CA 0.374 53.433 53.050 0.014 0.000 0.865 96 N CB 1.132 39.629 38.487 0.017 0.000 1.581 96 N HN 0.066 8.454 8.380 0.014 0.000 0.480 97 G N 3.027 111.830 108.800 0.005 0.000 4.332 97 G HA2 -0.161 3.803 3.960 0.008 0.000 0.198 97 G HA3 -0.161 3.802 3.960 0.006 0.000 0.198 97 G C -2.379 172.525 174.900 0.008 0.000 1.460 97 G CA 0.268 45.371 45.100 0.006 0.000 0.900 97 G HN 0.238 8.531 8.290 0.005 0.000 0.325 98 P HA 0.328 4.760 4.420 0.020 0.000 0.271 98 P C -0.403 176.906 177.300 0.015 0.000 1.218 98 P CA -0.855 62.252 63.100 0.012 0.000 0.780 98 P CB 0.415 32.119 31.700 0.006 0.000 0.901 99 K N 0.645 121.062 120.400 0.027 0.000 2.030 99 K HA -0.330 4.004 4.320 0.023 0.000 0.222 99 K C 0.168 176.785 176.600 0.028 0.000 1.056 99 K CA 2.048 58.352 56.287 0.029 0.000 0.957 99 K CB 0.292 32.815 32.500 0.037 0.000 0.727 99 K HN 0.207 8.476 8.250 0.032 0.000 0.452 100 K N -2.125 118.298 120.400 0.039 0.000 2.144 100 K HA -0.051 4.289 4.320 0.033 0.000 0.270 100 K C 0.192 176.777 176.600 -0.025 0.000 1.005 100 K CA -0.686 55.621 56.287 0.033 0.000 0.932 100 K CB 0.796 33.350 32.500 0.090 0.000 1.021 100 K HN -0.606 7.678 8.250 0.056 0.000 0.462 101 K N 1.369 121.755 120.400 -0.023 0.000 2.270 101 K HA 0.042 4.335 4.320 -0.045 0.000 0.276 101 K C -1.360 175.138 176.600 -0.169 0.000 1.023 101 K CA -0.596 55.663 56.287 -0.045 0.000 0.955 101 K CB 0.891 33.415 32.500 0.039 0.000 0.975 101 K HN 0.194 8.449 8.250 0.008 0.000 0.471 102 K N 1.579 121.840 120.400 -0.232 0.000 2.375 102 K HA 0.565 4.778 4.320 -0.472 -0.176 0.249 102 K C -1.874 174.554 176.600 -0.287 0.000 0.942 102 K CA -1.474 54.575 56.287 -0.396 0.000 0.806 102 K CB 3.239 35.396 32.500 -0.570 0.000 1.227 102 K HN 0.185 8.347 8.250 -0.146 0.000 0.430 103 V N 4.687 124.430 119.914 -0.285 0.000 2.525 103 V HA 0.682 4.810 4.120 -0.354 -0.220 0.299 103 V C -0.883 175.104 176.094 -0.177 0.000 1.034 103 V CA -1.898 60.222 62.300 -0.300 0.000 0.863 103 V CB 2.840 34.451 31.823 -0.353 0.000 0.999 103 V HN 0.529 8.456 8.190 -0.265 0.104 0.423 104 T N 10.354 124.835 114.554 -0.122 0.000 2.811 104 T HA 0.360 4.862 4.350 -0.115 -0.222 0.309 104 T C -0.653 173.989 174.700 -0.096 0.000 1.005 104 T CA 0.248 62.299 62.100 -0.081 0.000 0.955 104 T CB 0.391 69.271 68.868 0.020 0.000 0.970 104 T HN 0.777 8.854 8.240 -0.106 0.100 0.496 105 L N 8.894 129.966 121.223 -0.250 0.000 2.342 105 L HA 0.348 4.598 4.340 -0.524 -0.224 0.285 105 L C -1.526 175.207 176.870 -0.229 0.000 1.095 105 L CA -0.920 53.680 54.840 -0.400 0.000 0.843 105 L CB 0.477 42.207 42.059 -0.549 0.000 1.201 105 L HN 0.514 8.606 8.230 -0.231 0.000 0.445 106 H N 9.063 128.037 119.070 -0.160 0.000 2.911 106 H HA 0.191 4.824 4.556 -0.048 -0.106 0.273 106 H C -0.356 174.961 175.328 -0.018 0.000 1.157 106 H CA 0.046 56.058 56.048 -0.059 0.000 1.402 106 H CB -0.309 29.438 29.762 -0.025 0.000 1.463 106 H HN 0.905 9.131 8.280 0.080 0.101 0.475 107 I N 5.846 126.453 120.570 0.061 0.000 2.488 107 I HA 0.421 4.881 4.170 0.145 -0.202 0.299 107 I C 0.188 176.381 176.117 0.127 0.000 0.984 107 I CA -0.250 61.126 61.300 0.127 0.000 1.250 107 I CB 1.339 39.449 38.000 0.183 0.000 1.389 107 I HN 0.931 9.040 8.210 -0.014 0.093 0.488 108 K N 2.128 122.627 120.400 0.165 0.000 2.380 108 K HA 0.190 4.555 4.320 0.075 0.000 0.200 108 K C -1.290 175.387 176.600 0.127 0.000 1.201 108 K CA -0.276 56.088 56.287 0.127 0.000 0.916 108 K CB 1.868 34.453 32.500 0.141 0.000 1.187 108 K HN -0.112 8.267 8.250 0.215 0.000 0.498 109 W N -0.888 120.435 121.300 0.038 0.000 2.469 109 W HA 0.106 4.735 4.660 -0.052 0.000 0.320 109 W C -1.793 174.726 176.519 -0.001 0.000 1.086 109 W CA -2.915 54.437 57.345 0.012 0.000 1.211 109 W CB 1.244 30.743 29.460 0.064 0.000 1.298 109 W HN -0.480 7.938 8.180 0.395 0.000 0.525 110 P HA -0.085 2.717 4.420 -2.697 0.000 0.216 110 P C -1.548 175.269 177.300 -0.805 0.000 1.153 110 P CA 1.623 63.746 63.100 -1.628 0.000 0.844 110 P CB 0.485 31.149 31.700 -1.727 0.000 0.787 111 K N -2.890 117.027 120.400 -0.805 0.000 2.258 111 K HA 0.174 4.269 4.320 -0.338 0.022 0.236 111 K C -0.720 175.735 176.600 -0.242 0.000 1.008 111 K CA -2.297 53.696 56.287 -0.491 0.000 0.869 111 K CB 2.032 34.151 32.500 -0.635 0.000 1.171 111 K HN -0.751 6.859 8.250 -1.067 0.000 0.447 112 S N 0.378 115.999 115.700 -0.132 0.000 2.414 112 S HA 0.068 4.707 4.470 -0.002 -0.170 0.290 112 S C -0.411 174.170 174.600 -0.032 0.000 1.160 112 S CA 0.201 58.378 58.200 -0.038 0.000 1.069 112 S CB -0.261 62.934 63.200 -0.008 0.000 1.012 112 S HN -0.035 8.192 8.310 -0.139 0.000 0.510 113 V N 6.103 126.013 119.914 -0.006 0.000 3.160 113 V HA 0.374 4.480 4.120 -0.024 0.000 0.310 113 V C -1.628 174.421 176.094 -0.076 0.000 1.181 113 V CA -1.988 60.306 62.300 -0.011 0.000 1.047 113 V CB 4.582 36.442 31.823 0.063 0.000 1.068 113 V HN 0.617 8.696 8.190 0.017 0.121 0.441 114 E N 1.593 121.706 120.200 -0.145 0.000 2.390 114 E HA 0.862 5.266 4.350 -0.289 -0.227 0.277 114 E C -1.497 174.984 176.600 -0.198 0.000 0.939 114 E CA -1.644 54.580 56.400 -0.293 0.000 0.769 114 E CB 3.332 32.668 29.700 -0.606 0.000 1.251 114 E HN -0.074 8.225 8.360 -0.102 0.000 0.450 115 V N -3.201 116.592 119.914 -0.201 0.000 3.147 115 V HA 0.455 4.515 4.120 -0.099 0.000 0.306 115 V C -1.997 174.033 176.094 -0.106 0.000 1.209 115 V CA -2.903 59.322 62.300 -0.125 0.000 1.023 115 V CB 4.174 35.935 31.823 -0.103 0.000 1.059 115 V HN 0.440 8.477 8.190 -0.255 0.000 0.435 116 E N 1.168 121.350 120.200 -0.031 0.000 2.202 116 E HA 0.421 4.882 4.350 -0.040 -0.135 0.272 116 E C -0.244 176.405 176.600 0.082 0.000 0.951 116 E CA -1.310 55.105 56.400 0.025 0.000 0.813 116 E CB 3.162 32.944 29.700 0.138 0.000 1.151 116 E HN 0.059 8.411 8.360 -0.013 0.000 0.398 117 G N 2.301 111.130 108.800 0.048 0.000 2.702 117 G HA2 0.349 4.411 3.960 0.170 0.000 0.295 117 G HA3 0.349 4.515 3.960 0.034 -0.185 0.295 117 G C -2.354 172.598 174.900 0.085 0.000 1.446 117 G CA -0.595 44.564 45.100 0.099 0.000 0.983 117 G HN 0.227 8.400 8.290 -0.052 0.086 0.520 118 Y N 3.214 123.511 120.300 -0.006 0.000 2.403 118 Y HA 0.696 5.389 4.550 0.003 -0.141 0.323 118 Y C 0.979 176.889 175.900 0.017 0.000 1.226 118 Y CA -1.106 56.997 58.100 0.004 0.000 1.235 118 Y CB 2.940 41.403 38.460 0.005 0.000 1.248 118 Y HN 0.062 8.608 8.280 0.443 0.000 0.489 119 G N -1.375 107.516 108.800 0.151 0.000 2.355 119 G HA2 0.014 4.039 3.960 0.109 0.000 0.296 119 G HA3 0.014 4.001 3.960 0.087 0.025 0.296 119 G C -1.576 173.369 174.900 0.075 0.000 1.507 119 G CA 0.348 45.510 45.100 0.103 0.000 0.823 119 G HN -0.358 8.009 8.290 0.129 0.000 0.569 120 S N 0.417 116.155 115.700 0.064 0.000 2.335 120 S HA -0.203 4.297 4.470 0.051 0.000 0.217 120 S C 0.547 175.174 174.600 0.045 0.000 1.032 120 S CA 2.579 60.809 58.200 0.050 0.000 0.985 120 S CB 0.244 63.469 63.200 0.041 0.000 0.896 120 S HN 0.288 8.635 8.310 0.063 0.000 0.445 121 K N -0.496 119.931 120.400 0.046 0.000 2.210 121 K HA 0.179 4.523 4.320 0.039 0.000 0.236 121 K C 0.585 177.227 176.600 0.069 0.000 1.016 121 K CA -1.349 54.965 56.287 0.045 0.000 0.913 121 K CB 1.303 33.822 32.500 0.032 0.000 1.141 121 K HN -0.506 7.772 8.250 0.047 0.000 0.462 122 K N 1.383 121.827 120.400 0.074 0.000 2.020 122 K HA -0.315 4.152 4.320 0.245 0.000 0.212 122 K C 2.096 178.776 176.600 0.133 0.000 1.050 122 K CA 4.026 60.399 56.287 0.143 0.000 0.929 122 K CB -0.279 32.257 32.500 0.060 0.000 0.714 122 K HN 0.363 8.639 8.250 0.045 0.000 0.443 123 I N -1.044 119.568 120.570 0.071 0.000 2.226 123 I HA -0.290 3.912 4.170 0.053 0.000 0.245 123 I C 0.624 176.780 176.117 0.064 0.000 1.100 123 I CA 2.601 63.934 61.300 0.055 0.000 1.374 123 I CB -0.848 37.169 38.000 0.028 0.000 1.057 123 I HN -0.120 8.120 8.210 0.050 0.000 0.413 124 D N -0.552 119.884 120.400 0.061 0.000 2.116 124 D HA -0.349 4.325 4.640 0.057 0.000 0.193 124 D C 2.296 178.641 176.300 0.075 0.000 0.998 124 D CA 4.576 58.613 54.000 0.063 0.000 0.836 124 D CB -0.806 40.029 40.800 0.058 0.000 0.951 124 D HN 0.115 8.519 8.370 0.056 0.000 0.449 125 A N -0.380 122.486 122.820 0.076 0.000 1.855 125 A HA -0.192 4.357 4.320 0.072 -0.186 0.215 125 A C 2.015 179.639 177.584 0.066 0.000 1.191 125 A CA 2.734 54.806 52.037 0.058 0.000 0.613 125 A CB -0.454 18.553 19.000 0.011 0.000 0.829 125 A HN -0.217 7.981 8.150 0.080 0.000 0.442 126 E N -1.619 118.640 120.200 0.098 0.000 2.114 126 E HA -0.500 3.988 4.350 0.231 0.000 0.199 126 E C 2.614 179.324 176.600 0.184 0.000 1.008 126 E CA 3.372 59.883 56.400 0.185 0.000 0.810 126 E CB -0.230 29.567 29.700 0.161 0.000 0.739 126 E HN -0.143 8.282 8.360 0.109 0.000 0.456 127 R N -1.916 118.654 120.500 0.116 0.000 2.097 127 R HA -0.479 3.920 4.340 0.098 0.000 0.236 127 R C 2.489 178.842 176.300 0.089 0.000 1.135 127 R CA 3.929 60.086 56.100 0.095 0.000 0.934 127 R CB -0.163 30.180 30.300 0.072 0.000 0.846 127 R HN 0.162 8.486 8.270 0.097 0.005 0.431 128 Q N -1.163 118.688 119.800 0.085 0.000 1.998 128 Q HA -0.433 3.955 4.340 0.080 0.000 0.209 128 Q C 2.360 178.392 176.000 0.052 0.000 1.002 128 Q CA 3.041 58.892 55.803 0.080 0.000 0.858 128 Q CB -0.521 28.280 28.738 0.106 0.000 0.932 128 Q HN -0.741 7.581 8.270 0.088 0.000 0.416 129 A N -0.991 121.852 122.820 0.039 0.000 1.882 129 A HA -0.427 4.039 4.320 -0.032 -0.165 0.220 129 A C 1.878 179.426 177.584 -0.060 0.000 1.253 129 A CA 2.939 54.957 52.037 -0.032 0.000 0.664 129 A CB -0.848 18.096 19.000 -0.094 0.000 0.838 129 A HN -0.495 7.689 8.150 0.056 0.000 0.460 130 A N -2.563 120.245 122.820 -0.021 0.000 1.873 130 A HA -0.395 3.870 4.320 -0.092 0.000 0.218 130 A C 2.031 179.552 177.584 -0.105 0.000 1.193 130 A CA 2.842 54.853 52.037 -0.043 0.000 0.629 130 A CB -0.664 18.369 19.000 0.055 0.000 0.826 130 A HN -0.585 7.600 8.150 0.059 0.000 0.447 131 A N -1.960 120.831 122.820 -0.048 0.000 1.940 131 A HA -0.302 3.916 4.320 -0.169 0.000 0.219 131 A C 1.623 179.141 177.584 -0.109 0.000 1.176 131 A CA 2.484 54.488 52.037 -0.055 0.000 0.631 131 A CB -0.490 18.581 19.000 0.118 0.000 0.814 131 A HN -0.150 7.946 8.150 0.010 0.060 0.446 132 A N -4.186 118.600 122.820 -0.057 0.000 2.070 132 A HA -0.223 4.086 4.320 -0.017 0.000 0.220 132 A C 0.821 178.330 177.584 -0.125 0.000 1.159 132 A CA 2.202 54.204 52.037 -0.058 0.000 0.656 132 A CB -0.348 18.631 19.000 -0.035 0.000 0.800 132 A HN 0.215 8.127 8.150 -0.033 0.219 0.453 133 A N -3.019 119.707 122.820 -0.156 0.000 1.956 133 A HA 0.090 4.336 4.320 -0.125 0.000 0.212 133 A C 1.604 179.088 177.584 -0.166 0.000 1.188 133 A CA 1.896 53.865 52.037 -0.113 0.000 0.675 133 A CB 0.175 19.176 19.000 0.001 0.000 0.845 133 A HN -0.225 7.654 8.150 -0.156 0.178 0.455 134 C N -0.919 118.107 119.300 -0.457 0.000 2.391 134 C HA -0.514 3.618 4.460 -0.548 0.000 0.276 134 C C 1.971 176.535 174.990 -0.710 0.000 1.217 134 C CA 4.601 63.127 59.018 -0.820 0.000 1.766 134 C CB -1.508 25.201 27.740 -1.719 0.000 2.046 134 C HN -0.095 7.784 8.230 -0.445 0.085 0.475 135 Q N -0.448 119.006 119.800 -0.577 0.000 2.124 135 Q HA -0.368 4.094 4.340 0.203 0.000 0.202 135 Q C 1.919 177.789 176.000 -0.218 0.000 0.977 135 Q CA 2.990 58.731 55.803 -0.103 0.000 0.850 135 Q CB -0.904 27.863 28.738 0.047 0.000 0.901 135 Q HN -0.445 7.468 8.270 -0.575 0.012 0.429 136 L N -0.289 120.685 121.223 -0.414 0.000 2.056 136 L HA -0.338 3.429 4.340 -0.954 0.000 0.207 136 L C 2.397 178.636 176.870 -1.051 0.000 1.078 136 L CA 2.516 56.764 54.840 -0.986 0.000 0.749 136 L CB -0.362 40.909 42.059 -1.315 0.000 0.901 136 L HN -0.213 7.691 8.230 -0.341 0.121 0.433 137 F N -1.710 117.924 119.950 -0.526 0.000 2.234 137 F HA -0.443 4.234 4.527 0.249 0.000 0.299 137 F C 1.955 177.792 175.800 0.062 0.000 1.087 137 F CA 4.462 62.439 58.000 -0.038 0.000 1.340 137 F CB -0.747 38.281 39.000 0.047 0.000 1.031 137 F HN -0.370 7.971 8.300 0.068 0.000 0.500 138 K N 0.237 120.727 120.400 0.149 0.000 2.001 138 K HA -0.381 4.069 4.320 0.218 0.000 0.208 138 K C 2.656 179.344 176.600 0.146 0.000 1.048 138 K CA 3.622 60.014 56.287 0.174 0.000 0.932 138 K CB -0.177 32.447 32.500 0.208 0.000 0.715 138 K HN -0.263 7.915 8.250 0.056 0.106 0.437 139 G N -2.759 106.063 108.800 0.037 0.000 2.422 139 G HA2 -0.240 3.777 3.960 0.095 0.000 0.218 139 G HA3 -0.240 3.704 3.960 -0.025 0.000 0.218 139 G C 1.283 176.303 174.900 0.200 0.000 1.146 139 G CA 1.324 46.459 45.100 0.058 0.000 0.769 139 G HN -0.449 7.806 8.290 -0.058 0.000 0.547 140 W N 0.521 121.887 121.300 0.110 0.000 2.358 140 W HA -0.132 4.641 4.660 0.188 0.000 0.303 140 W C 0.909 177.547 176.519 0.198 0.000 1.208 140 W CA 0.694 58.139 57.345 0.168 0.000 1.274 140 W CB 0.137 29.658 29.460 0.101 0.000 1.138 140 W HN -0.365 7.818 8.180 0.004 0.000 0.515 141 G N -4.177 104.896 108.800 0.454 0.000 2.157 141 G HA2 -0.266 3.924 3.960 0.383 0.000 0.118 141 G HA3 -0.266 3.899 3.960 0.342 0.000 0.118 141 G C -0.882 174.346 174.900 0.547 0.000 1.032 141 G CA -0.217 45.133 45.100 0.417 0.000 0.697 141 G HN -0.551 7.998 8.290 0.431 0.000 0.495 142 L N -1.671 119.884 121.223 0.552 0.000 2.463 142 L HA 0.115 4.898 4.340 0.739 0.000 0.219 142 L C 0.360 177.487 176.870 0.427 0.000 1.088 142 L CA 1.104 56.350 54.840 0.676 0.000 0.849 142 L CB 0.439 43.029 42.059 0.885 0.000 1.012 142 L HN 0.209 8.746 8.230 0.512 0.000 0.468 143 L N -4.884 116.498 121.223 0.265 0.000 2.379 143 L HA 0.110 4.454 4.340 0.007 0.000 0.190 143 L C 0.281 177.072 176.870 -0.132 0.000 1.111 143 L CA 0.368 55.242 54.840 0.058 0.000 0.820 143 L CB 1.830 43.979 42.059 0.150 0.000 1.046 143 L HN -0.987 7.445 8.230 0.336 0.000 0.485 144 G N -5.636 103.197 108.800 0.055 0.000 2.343 144 G HA2 -0.139 3.942 3.960 0.202 0.000 0.562 144 G HA3 -0.139 3.814 3.960 -0.011 0.000 0.562 144 G C -1.692 173.267 174.900 0.099 0.000 1.269 144 G CA -0.665 44.486 45.100 0.085 0.000 1.011 144 G HN -0.841 7.539 8.290 0.150 0.000 0.498 145 P HA -0.115 4.351 4.420 0.077 0.000 0.217 145 P C -0.448 176.882 177.300 0.050 0.000 1.151 145 P CA 1.729 64.873 63.100 0.074 0.000 0.828 145 P CB 0.510 32.253 31.700 0.071 0.000 0.788 146 R N -3.822 116.701 120.500 0.040 0.000 2.696 146 R HA 0.155 4.506 4.340 0.019 0.000 0.355 146 R C -1.384 174.929 176.300 0.022 0.000 1.138 146 R CA -1.614 54.501 56.100 0.024 0.000 1.059 146 R CB -1.169 29.143 30.300 0.020 0.000 1.380 146 R HN 0.022 8.317 8.270 0.043 0.000 0.578 147 N N -3.036 115.686 118.700 0.038 0.000 2.727 147 N HA -0.406 4.371 4.740 0.061 0.000 0.249 147 N C -1.306 174.192 175.510 -0.020 0.000 1.048 147 N CA 1.105 54.180 53.050 0.042 0.000 0.714 147 N CB -1.549 36.989 38.487 0.085 0.000 0.959 147 N HN -0.311 8.023 8.380 0.054 0.079 0.544 148 E N -1.566 118.581 120.200 -0.088 0.000 2.035 148 E HA 0.185 4.494 4.350 -0.070 0.000 0.271 148 E C -0.111 176.275 176.600 -0.356 0.000 0.953 148 E CA -1.623 54.695 56.400 -0.136 0.000 0.777 148 E CB -0.258 29.397 29.700 -0.075 0.000 1.104 148 E HN -0.594 7.710 8.360 -0.087 0.004 0.408 149 L N 2.818 123.920 121.223 -0.202 0.000 2.424 149 L HA -0.260 3.967 4.340 -0.189 0.000 0.274 149 L C 0.263 176.916 176.870 -0.362 0.000 1.284 149 L CA 1.460 56.196 54.840 -0.172 0.000 0.819 149 L CB 0.397 42.529 42.059 0.123 0.000 1.081 149 L HN -0.075 8.106 8.230 -0.082 0.000 0.577 150 F N -1.340 118.611 119.950 0.001 0.000 2.740 150 F HA 0.137 4.624 4.527 -0.066 0.000 0.357 150 F C -1.224 174.513 175.800 -0.104 0.000 1.141 150 F CA -1.870 56.018 58.000 -0.186 0.000 1.044 150 F CB 2.397 41.141 39.000 -0.427 0.000 1.430 150 F HN -0.405 7.922 8.300 0.044 0.000 0.518 151 D N -0.226 120.260 120.400 0.144 0.000 2.341 151 D HA 0.069 4.814 4.640 0.175 0.000 0.245 151 D C 1.024 177.431 176.300 0.179 0.000 1.106 151 D CA -0.235 53.847 54.000 0.137 0.000 0.905 151 D CB 0.239 41.089 40.800 0.083 0.000 1.202 151 D HN 0.169 8.628 8.370 0.149 0.000 0.426 152 A N 3.956 126.929 122.820 0.255 0.000 1.870 152 A HA -0.442 4.174 4.320 0.493 0.000 0.219 152 A C 1.814 179.538 177.584 0.235 0.000 1.224 152 A CA 3.479 55.696 52.037 0.300 0.000 0.650 152 A CB -0.276 18.828 19.000 0.173 0.000 0.836 152 A HN 0.527 8.802 8.150 0.208 0.000 0.454 153 A N -1.619 121.282 122.820 0.135 0.000 1.909 153 A HA -0.335 4.044 4.320 0.098 0.000 0.221 153 A C 2.279 179.919 177.584 0.094 0.000 1.223 153 A CA 3.119 55.213 52.037 0.095 0.000 0.658 153 A CB -1.153 17.879 19.000 0.052 0.000 0.831 153 A HN 0.225 8.445 8.150 0.115 0.000 0.462 154 K N -1.503 118.922 120.400 0.043 0.000 2.044 154 K HA -0.347 3.952 4.320 -0.034 0.000 0.210 154 K C 2.371 179.023 176.600 0.087 0.000 1.049 154 K CA 3.030 59.304 56.287 -0.023 0.000 0.927 154 K CB -0.222 32.178 32.500 -0.167 0.000 0.713 154 K HN -0.629 7.640 8.250 0.032 0.000 0.443 155 Y N -1.396 119.043 120.300 0.232 0.000 2.151 155 Y HA -0.409 4.409 4.550 0.447 0.000 0.284 155 Y C 2.375 178.487 175.900 0.354 0.000 1.166 155 Y CA 3.315 61.629 58.100 0.358 0.000 1.163 155 Y CB -0.447 38.200 38.460 0.312 0.000 0.974 155 Y HN -0.289 8.007 8.280 0.147 0.072 0.511 156 R N -3.332 117.396 120.500 0.380 0.000 2.103 156 R HA -0.377 4.157 4.340 0.323 0.000 0.242 156 R C 2.566 178.989 176.300 0.204 0.000 1.142 156 R CA 2.228 58.491 56.100 0.272 0.000 0.960 156 R CB -1.147 29.252 30.300 0.164 0.000 0.858 156 R HN -0.070 8.304 8.270 0.329 0.094 0.439 157 V N -0.031 119.965 119.914 0.136 0.000 2.407 157 V HA -0.363 3.777 4.120 0.032 0.000 0.245 157 V C 1.603 177.708 176.094 0.018 0.000 1.041 157 V CA 3.429 65.758 62.300 0.048 0.000 1.040 157 V CB -0.129 31.693 31.823 -0.001 0.000 0.671 157 V HN -0.699 7.480 8.190 0.137 0.093 0.455 158 L N -1.639 119.635 121.223 0.086 0.000 2.127 158 L HA -0.404 3.873 4.340 -0.105 0.000 0.211 158 L C 1.797 178.665 176.870 -0.003 0.000 1.089 158 L CA 2.970 57.837 54.840 0.044 0.000 0.757 158 L CB -0.563 41.645 42.059 0.248 0.000 0.899 158 L HN 0.140 8.393 8.230 0.153 0.068 0.434 159 A N -3.065 119.829 122.820 0.124 0.000 2.021 159 A HA -0.129 4.091 4.320 -0.166 0.000 0.216 159 A C 1.316 178.890 177.584 -0.017 0.000 1.163 159 A CA 2.272 54.301 52.037 -0.014 0.000 0.676 159 A CB -0.292 18.858 19.000 0.250 0.000 0.818 159 A HN -0.125 8.169 8.150 0.276 0.021 0.453 160 D N -0.347 120.052 120.400 -0.001 0.000 2.084 160 D HA -0.243 4.566 4.640 -0.005 -0.171 0.194 160 D C 1.910 178.139 176.300 -0.118 0.000 0.990 160 D CA 3.358 57.337 54.000 -0.034 0.000 0.826 160 D CB 0.409 41.198 40.800 -0.019 0.000 0.971 160 D HN -0.633 7.647 8.370 0.042 0.115 0.453 161 R N -2.566 117.798 120.500 -0.226 0.000 2.200 161 R HA -0.268 3.933 4.340 -0.230 0.000 0.234 161 R C 1.657 177.720 176.300 -0.395 0.000 1.127 161 R CA 2.878 58.775 56.100 -0.338 0.000 0.989 161 R CB -0.377 29.638 30.300 -0.476 0.000 0.869 161 R HN -0.494 7.645 8.270 -0.218 0.000 0.459 162 F N -2.801 116.989 119.950 -0.267 0.000 2.262 162 F HA 0.050 4.370 4.527 -0.344 0.000 0.292 162 F C 0.516 176.159 175.800 -0.261 0.000 1.081 162 F CA 0.219 58.009 58.000 -0.351 0.000 1.355 162 F CB 0.913 39.578 39.000 -0.559 0.000 1.069 162 F HN -0.945 7.028 8.300 -0.278 0.160 0.506 163 G N -2.858 105.926 108.800 -0.026 0.000 2.579 163 G HA2 0.114 4.051 3.960 -0.038 0.000 0.292 163 G HA3 0.114 4.047 3.960 -0.045 0.000 0.292 163 G C -3.132 171.756 174.900 -0.020 0.000 1.484 163 G CA 0.099 45.177 45.100 -0.036 0.000 0.813 163 G HN -0.429 7.760 8.290 -0.034 0.081 0.515 164 S N 0.755 116.448 115.700 -0.012 0.000 2.653 164 S HA 0.272 4.750 4.470 0.014 0.000 0.272 164 S C 0.762 175.367 174.600 0.009 0.000 1.221 164 S CA -0.748 57.453 58.200 0.002 0.000 1.149 164 S CB 1.009 64.206 63.200 -0.006 0.000 1.029 164 S HN 0.146 8.446 8.310 -0.017 0.000 0.481 165 G N 4.223 113.037 108.800 0.023 0.000 2.379 165 G HA2 0.057 4.028 3.960 0.019 0.000 0.287 165 G HA3 0.057 4.036 3.960 0.033 0.000 0.287 165 G C -1.104 173.806 174.900 0.017 0.000 1.422 165 G CA -0.911 44.203 45.100 0.024 0.000 1.081 165 G HN 0.148 8.460 8.290 0.036 0.000 0.569 166 P HA -0.042 4.384 4.420 0.011 0.000 0.234 166 P C -0.969 176.338 177.300 0.012 0.000 1.167 166 P CA 0.222 63.329 63.100 0.013 0.000 0.763 166 P CB 0.312 32.020 31.700 0.014 0.000 0.835 167 S N 1.319 117.028 115.700 0.015 0.000 2.525 167 S HA 0.172 4.649 4.470 0.012 0.000 0.278 167 S C 0.475 175.084 174.600 0.015 0.000 1.234 167 S CA -0.008 58.201 58.200 0.014 0.000 1.058 167 S CB 1.097 64.307 63.200 0.016 0.000 0.983 167 S HN -0.439 7.801 8.310 0.018 0.081 0.495 168 S N 3.808 119.515 115.700 0.012 0.000 2.458 168 S HA -0.062 4.413 4.470 0.008 0.000 0.223 168 S C 0.794 175.401 174.600 0.012 0.000 1.019 168 S CA 0.837 59.042 58.200 0.009 0.000 0.937 168 S CB 0.434 63.638 63.200 0.006 0.000 0.788 168 S HN 0.104 8.420 8.310 0.011 0.000 0.511 169 G N 0.000 108.809 108.800 0.016 0.000 5.446 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 169 G CA 0.000 45.112 45.100 0.020 0.000 0.502 169 G HN 0.000 8.299 8.290 0.015 0.000 0.925