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 1wfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRIG DGSPSHPPIL ERTLDDVPGP PMGILFPEVR TTSVRLIWQP DATA SEQUENCE PAAPNGIILA YQITHRLNTT TANTATVEVL APSARQYTAT GLKPESVYLF DATA SEQUENCE RITAQTRKGW GEAAEALVVT TEKRSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.958 114.741 115.700 -0.000 0.000 2.688 2 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 2 S C -2.001 172.598 174.600 -0.000 0.000 1.060 2 S CA -0.366 57.834 58.200 -0.000 0.000 0.844 2 S CB 1.791 64.991 63.200 -0.000 0.000 1.095 2 S HN 0.579 8.889 8.310 -0.000 0.000 0.466 3 S N -0.622 115.078 115.700 -0.000 0.000 2.688 3 S HA 0.587 5.057 4.470 -0.000 0.000 0.266 3 S C -1.637 172.963 174.600 -0.000 0.000 1.061 3 S CA 0.184 58.383 58.200 -0.000 0.000 0.844 3 S CB 1.455 64.655 63.200 -0.000 0.000 1.103 3 S HN 0.586 8.896 8.310 -0.000 0.000 0.471 4 G N 0.510 109.310 108.800 -0.000 0.000 2.866 4 G HA2 0.829 4.789 3.960 -0.000 0.000 0.289 4 G HA3 0.829 4.789 3.960 -0.000 0.000 0.289 4 G C -2.238 172.662 174.900 -0.001 0.000 1.396 4 G CA -0.658 44.442 45.100 -0.000 0.000 0.848 4 G HN 0.643 8.933 8.290 -0.000 0.000 0.515 5 S N -1.805 113.895 115.700 -0.001 0.000 2.645 5 S HA 0.184 4.654 4.470 -0.001 0.000 0.268 5 S C -2.006 172.593 174.600 -0.001 0.000 1.110 5 S CA -0.363 57.836 58.200 -0.001 0.000 0.823 5 S CB 0.611 63.811 63.200 -0.001 0.000 1.091 5 S HN -0.042 8.268 8.310 -0.001 0.000 0.466 6 S N -1.176 114.523 115.700 -0.001 0.000 2.622 6 S HA 0.634 5.103 4.470 -0.001 0.000 0.275 6 S C -1.783 172.817 174.600 -0.001 0.000 1.112 6 S CA -0.209 57.991 58.200 -0.001 0.000 0.837 6 S CB 1.662 64.861 63.200 -0.001 0.000 1.082 6 S HN 0.773 9.082 8.310 -0.001 0.000 0.456 7 G N 0.713 109.513 108.800 -0.001 0.000 2.706 7 G HA2 0.742 4.701 3.960 -0.001 0.000 0.307 7 G HA3 0.742 4.701 3.960 -0.001 0.000 0.307 7 G C -2.413 172.486 174.900 -0.001 0.000 1.307 7 G CA -0.499 44.600 45.100 -0.001 0.000 0.790 7 G HN 0.302 8.592 8.290 -0.001 0.000 0.503 8 R N -1.553 118.946 120.500 -0.002 0.000 2.771 8 R HA 0.584 4.923 4.340 -0.002 0.000 0.274 8 R C -0.491 175.808 176.300 -0.002 0.000 0.987 8 R CA -0.644 55.455 56.100 -0.002 0.000 0.908 8 R CB 2.386 32.685 30.300 -0.002 0.000 1.213 8 R HN 0.674 8.943 8.270 -0.002 0.000 0.468 9 I N -1.873 118.696 120.570 -0.002 0.000 3.076 9 I HA 1.008 5.176 4.170 -0.002 0.000 0.313 9 I C -0.548 175.567 176.117 -0.003 0.000 1.053 9 I CA -0.753 60.545 61.300 -0.003 0.000 1.048 9 I CB 2.725 40.723 38.000 -0.002 0.000 1.264 9 I HN 0.544 8.752 8.210 -0.002 0.000 0.498 10 G N 0.649 109.447 108.800 -0.003 0.000 2.340 10 G HA2 0.403 4.361 3.960 -0.004 0.000 0.300 10 G HA3 0.403 4.361 3.960 -0.004 0.000 0.300 10 G C -2.613 172.284 174.900 -0.005 0.000 1.488 10 G CA -0.108 44.990 45.100 -0.004 0.000 0.878 10 G HN 0.967 9.255 8.290 -0.003 0.000 0.618 11 D N -1.567 118.829 120.400 -0.006 0.000 2.926 11 D HA 0.541 5.177 4.640 -0.007 0.000 0.282 11 D C -0.561 175.734 176.300 -0.009 0.000 1.201 11 D CA -0.023 53.973 54.000 -0.007 0.000 0.735 11 D CB 1.685 42.481 40.800 -0.006 0.000 1.257 11 D HN 1.839 10.205 8.370 -0.006 0.000 0.428 12 G N -0.229 108.564 108.800 -0.011 0.000 2.238 12 G HA2 -0.064 3.887 3.960 -0.015 0.000 0.276 12 G HA3 -0.064 3.887 3.960 -0.014 0.000 0.276 12 G C -1.808 173.081 174.900 -0.019 0.000 1.744 12 G CA 0.681 45.772 45.100 -0.015 0.000 0.912 12 G HN 0.125 8.408 8.290 -0.011 0.000 0.744 13 S N 1.146 116.832 115.700 -0.024 0.000 2.305 13 S HA 0.209 4.657 4.470 -0.035 0.000 0.208 13 S C -1.815 172.760 174.600 -0.043 0.000 0.797 13 S CA -0.396 57.785 58.200 -0.032 0.000 1.007 13 S CB 0.455 63.640 63.200 -0.025 0.000 1.334 13 S HN -0.103 8.193 8.310 -0.023 0.000 0.380 14 P HA 0.646 5.032 4.420 -0.057 0.000 0.277 14 P C -1.598 175.628 177.300 -0.123 0.000 1.271 14 P CA -0.523 62.531 63.100 -0.077 0.000 0.795 14 P CB 0.928 32.580 31.700 -0.080 0.000 1.101 15 S N -2.119 113.496 115.700 -0.141 0.000 2.703 15 S HA 0.482 4.731 4.470 -0.368 0.000 0.273 15 S C -1.662 172.859 174.600 -0.131 0.000 1.178 15 S CA -0.837 57.245 58.200 -0.196 0.000 0.838 15 S CB 1.902 65.069 63.200 -0.055 0.000 1.178 15 S HN 0.517 8.767 8.310 -0.101 0.000 0.494 16 H N -2.188 116.883 119.070 0.001 0.000 2.996 16 H HA 0.555 5.112 4.556 0.001 0.000 0.368 16 H C -2.967 172.362 175.328 0.001 0.000 1.185 16 H CA -2.195 53.854 56.048 0.001 0.000 1.160 16 H CB 0.583 30.346 29.762 0.002 0.000 1.820 16 H HN 0.343 8.753 8.280 0.217 0.000 0.547 17 P HA 0.201 4.655 4.420 0.058 0.000 0.279 17 P C -2.355 174.943 177.300 -0.004 0.000 1.239 17 P CA -1.406 61.726 63.100 0.053 0.000 0.789 17 P CB -0.018 31.704 31.700 0.036 0.000 0.933 18 P HA 0.117 4.489 4.420 -0.079 0.000 0.280 18 P C -1.192 176.088 177.300 -0.034 0.000 1.244 18 P CA -0.282 62.793 63.100 -0.042 0.000 0.784 18 P CB 0.590 32.276 31.700 -0.023 0.000 0.913 19 I N 2.619 123.161 120.570 -0.047 0.000 3.468 19 I HA -0.000 4.156 4.170 -0.023 0.000 0.299 19 I C 0.265 176.368 176.117 -0.023 0.000 1.141 19 I CA -0.595 60.686 61.300 -0.032 0.000 0.950 19 I CB 0.099 38.077 38.000 -0.037 0.000 1.522 19 I HN -0.324 7.845 8.210 -0.068 0.000 0.699 20 L N -0.649 120.565 121.223 -0.016 0.000 3.632 20 L HA -0.321 4.013 4.340 -0.009 0.000 0.510 20 L C -1.676 175.188 176.870 -0.010 0.000 1.299 20 L CA 0.507 55.340 54.840 -0.012 0.000 0.829 20 L CB -0.044 42.007 42.059 -0.013 0.000 1.559 20 L HN 0.087 8.309 8.230 -0.014 0.000 0.857 21 E N 0.103 120.298 120.200 -0.008 0.000 2.593 21 E HA 0.220 4.566 4.350 -0.007 0.000 0.232 21 E C -1.284 175.313 176.600 -0.006 0.000 1.026 21 E CA -0.806 55.590 56.400 -0.007 0.000 0.772 21 E CB 0.225 29.921 29.700 -0.006 0.000 1.310 21 E HN 0.082 8.437 8.360 -0.008 0.000 0.413 22 R N 3.285 123.781 120.500 -0.006 0.000 2.216 22 R HA 0.223 4.560 4.340 -0.006 0.000 0.332 22 R C -0.284 176.012 176.300 -0.007 0.000 1.056 22 R CA -0.017 56.079 56.100 -0.007 0.000 0.901 22 R CB 0.369 30.663 30.300 -0.009 0.000 1.039 22 R HN 0.264 8.530 8.270 -0.007 0.000 0.456 23 T N 4.365 118.916 114.554 -0.006 0.000 2.814 23 T HA -0.129 4.218 4.350 -0.005 0.000 0.254 23 T C -0.015 174.681 174.700 -0.007 0.000 1.037 23 T CA 2.110 64.207 62.100 -0.006 0.000 1.143 23 T CB 0.347 69.212 68.868 -0.004 0.000 0.866 23 T HN 0.449 8.686 8.240 -0.005 0.000 0.431 24 L N 0.995 122.214 121.223 -0.008 0.000 2.416 24 L HA 0.283 4.617 4.340 -0.010 0.000 0.263 24 L C -0.912 175.950 176.870 -0.013 0.000 1.065 24 L CA -1.048 53.786 54.840 -0.009 0.000 0.798 24 L CB 1.048 43.102 42.059 -0.008 0.000 1.267 24 L HN -0.337 7.889 8.230 -0.007 0.000 0.467 25 D N -0.420 119.970 120.400 -0.016 0.000 2.268 25 D HA 0.237 4.864 4.640 -0.022 0.000 0.249 25 D C -1.082 175.204 176.300 -0.022 0.000 1.008 25 D CA -0.502 53.485 54.000 -0.022 0.000 0.939 25 D CB 1.179 41.963 40.800 -0.027 0.000 1.170 25 D HN 0.033 8.394 8.370 -0.015 0.000 0.468 26 D N -2.268 118.115 120.400 -0.029 0.000 2.751 26 D HA 0.114 4.738 4.640 -0.027 0.000 0.236 26 D C -1.375 174.901 176.300 -0.040 0.000 1.196 26 D CA -0.147 53.836 54.000 -0.028 0.000 0.741 26 D CB 2.577 43.367 40.800 -0.017 0.000 1.474 26 D HN -0.347 8.002 8.370 -0.035 0.000 0.452 27 V N -3.579 116.310 119.914 -0.043 0.000 3.332 27 V HA 0.051 4.115 4.120 -0.093 0.000 0.305 27 V C -1.021 175.046 176.094 -0.045 0.000 1.114 27 V CA -1.039 61.225 62.300 -0.060 0.000 1.194 27 V CB -0.243 31.553 31.823 -0.045 0.000 1.027 27 V HN -0.091 8.080 8.190 -0.033 0.000 0.492 28 P HA 0.176 4.697 4.420 -0.023 -0.114 0.279 28 P C -0.684 176.613 177.300 -0.004 0.000 1.282 28 P CA -1.031 62.048 63.100 -0.035 0.000 0.788 28 P CB 1.715 33.379 31.700 -0.059 0.000 1.139 29 G N -2.053 106.758 108.800 0.019 0.000 2.583 29 G HA2 0.373 4.350 3.960 0.028 0.000 0.280 29 G HA3 0.373 4.356 3.960 0.037 0.000 0.280 29 G C -2.595 172.338 174.900 0.055 0.000 1.376 29 G CA -2.172 42.948 45.100 0.034 0.000 1.043 29 G HN -0.464 7.842 8.290 0.026 0.000 0.538 30 P HA 0.280 4.745 4.420 0.075 0.000 0.276 30 P C -2.183 175.182 177.300 0.108 0.000 1.235 30 P CA -2.187 60.958 63.100 0.075 0.000 0.772 30 P CB -0.344 31.392 31.700 0.060 0.000 0.871 31 P HA 0.065 4.624 4.420 0.231 0.000 0.279 31 P C -0.834 176.571 177.300 0.175 0.000 1.318 31 P CA -0.590 62.641 63.100 0.218 0.000 0.819 31 P CB 0.357 32.246 31.700 0.316 0.000 0.927 32 M N 1.135 120.824 119.600 0.148 0.000 2.283 32 M HA 0.153 4.696 4.480 0.105 0.000 0.314 32 M C 0.209 176.578 176.300 0.116 0.000 1.153 32 M CA 0.490 55.858 55.300 0.112 0.000 1.084 32 M CB 1.355 34.004 32.600 0.081 0.000 1.468 32 M HN -0.337 8.039 8.290 0.143 0.000 0.474 33 G N -2.421 106.431 108.800 0.087 0.000 2.255 33 G HA2 -0.203 3.785 3.960 0.047 0.000 0.239 33 G HA3 -0.203 3.789 3.960 0.053 0.000 0.239 33 G C -1.317 173.626 174.900 0.070 0.000 1.083 33 G CA -0.255 44.884 45.100 0.064 0.000 0.826 33 G HN 0.405 8.742 8.290 0.078 0.000 0.493 34 I N 0.507 121.119 120.570 0.071 0.000 2.281 34 I HA 0.477 4.865 4.170 0.029 -0.200 0.293 34 I C -0.714 175.384 176.117 -0.031 0.000 1.085 34 I CA -1.980 59.334 61.300 0.023 0.000 1.257 34 I CB -1.111 36.920 38.000 0.051 0.000 1.430 34 I HN -0.239 8.018 8.210 0.078 0.000 0.489 35 L N 5.843 126.992 121.223 -0.123 0.000 2.354 35 L HA 0.395 4.772 4.340 0.061 0.000 0.264 35 L C -2.155 174.563 176.870 -0.253 0.000 1.008 35 L CA -1.950 52.847 54.840 -0.071 0.000 0.819 35 L CB 3.365 45.419 42.059 -0.008 0.000 1.339 35 L HN 0.407 8.551 8.230 -0.142 0.000 0.420 36 F N 1.507 121.439 119.950 -0.029 0.000 2.307 36 F HA 0.443 4.923 4.527 -0.079 0.000 0.369 36 F C -1.250 174.524 175.800 -0.044 0.000 1.076 36 F CA -2.939 55.023 58.000 -0.063 0.000 1.149 36 F CB 0.352 39.299 39.000 -0.088 0.000 1.410 36 F HN 0.174 8.651 8.300 0.295 0.000 0.481 37 P HA -0.115 4.329 4.420 0.040 0.000 0.214 37 P C -0.822 176.501 177.300 0.038 0.000 1.162 37 P CA 0.538 63.658 63.100 0.032 0.000 0.871 37 P CB 0.859 32.554 31.700 -0.009 0.000 0.783 38 E N -0.326 119.893 120.200 0.031 0.000 2.114 38 E HA 0.258 4.620 4.350 0.020 0.000 0.266 38 E C -2.323 174.303 176.600 0.044 0.000 0.896 38 E CA -0.805 55.609 56.400 0.023 0.000 0.750 38 E CB 1.421 31.119 29.700 -0.003 0.000 1.121 38 E HN -0.433 7.937 8.360 0.017 0.000 0.413 39 V N 6.334 126.270 119.914 0.037 0.000 2.532 39 V HA 0.146 4.284 4.120 0.030 0.000 0.294 39 V C -1.338 174.756 176.094 -0.001 0.000 1.036 39 V CA -0.819 61.497 62.300 0.026 0.000 0.876 39 V CB 2.275 34.112 31.823 0.024 0.000 1.012 39 V HN 0.421 8.627 8.190 0.026 0.000 0.432 40 R N 4.890 125.384 120.500 -0.010 0.000 2.917 40 R HA 0.551 4.886 4.340 -0.009 0.000 0.220 40 R C 0.760 177.049 176.300 -0.019 0.000 1.485 40 R CA -1.783 54.308 56.100 -0.014 0.000 1.037 40 R CB 1.639 31.929 30.300 -0.017 0.000 1.929 40 R HN 0.556 8.705 8.270 -0.012 0.114 0.526 41 T N -0.526 114.020 114.554 -0.014 0.000 2.612 41 T HA -0.214 4.138 4.350 0.002 0.000 0.251 41 T C 0.575 175.258 174.700 -0.029 0.000 1.090 41 T CA 3.107 65.203 62.100 -0.008 0.000 1.198 41 T CB -0.617 68.252 68.868 0.002 0.000 0.878 41 T HN 0.356 8.589 8.240 -0.012 0.000 0.401 42 T N -3.629 110.907 114.554 -0.030 0.000 3.264 42 T HA 0.150 4.580 4.350 -0.075 -0.125 0.257 42 T C -1.074 173.587 174.700 -0.065 0.000 0.976 42 T CA 0.158 62.229 62.100 -0.048 0.000 0.908 42 T CB -0.155 68.701 68.868 -0.019 0.000 1.082 42 T HN -0.121 8.108 8.240 -0.020 0.000 0.567 43 S N -0.370 115.291 115.700 -0.065 0.000 2.550 43 S HA 0.766 5.433 4.470 -0.076 -0.242 0.274 43 S C -1.680 172.896 174.600 -0.041 0.000 1.110 43 S CA -0.436 57.728 58.200 -0.060 0.000 1.013 43 S CB 2.087 65.257 63.200 -0.050 0.000 1.152 43 S HN -0.535 7.656 8.310 -0.060 0.084 0.450 44 V N -2.151 117.749 119.914 -0.023 0.000 3.113 44 V HA 0.960 5.083 4.120 0.005 0.000 0.316 44 V C -2.304 173.794 176.094 0.006 0.000 1.125 44 V CA -3.557 58.751 62.300 0.013 0.000 1.026 44 V CB 3.910 35.761 31.823 0.048 0.000 1.080 44 V HN 1.060 9.129 8.190 -0.023 0.107 0.444 45 R N 1.994 122.502 120.500 0.013 0.000 2.659 45 R HA 0.527 5.024 4.340 -0.005 -0.161 0.290 45 R C -2.383 173.886 176.300 -0.051 0.000 1.253 45 R CA -0.407 55.683 56.100 -0.016 0.000 1.010 45 R CB 3.006 33.286 30.300 -0.034 0.000 1.236 45 R HN 0.890 9.108 8.270 0.050 0.081 0.413 46 L N 2.917 124.056 121.223 -0.139 0.000 2.335 46 L HA 0.856 5.041 4.340 -0.376 -0.072 0.268 46 L C -2.396 174.418 176.870 -0.094 0.000 1.016 46 L CA -1.902 52.707 54.840 -0.385 0.000 0.805 46 L CB 3.508 44.848 42.059 -1.198 0.000 1.311 46 L HN -0.199 8.002 8.230 -0.048 0.000 0.456 47 I N -5.594 114.900 120.570 -0.127 0.000 2.686 47 I HA 0.720 4.965 4.170 -0.040 -0.099 0.295 47 I C -2.439 173.717 176.117 0.065 0.000 1.114 47 I CA -2.626 58.642 61.300 -0.054 0.000 1.038 47 I CB 2.954 40.862 38.000 -0.152 0.000 1.238 47 I HN 0.400 8.445 8.210 -0.275 0.000 0.420 48 W N 3.000 124.222 121.300 -0.130 0.000 3.055 48 W HA 0.875 5.756 4.660 -0.092 -0.276 0.340 48 W C -2.295 174.175 176.519 -0.081 0.000 1.180 48 W CA -2.279 55.009 57.345 -0.095 0.000 1.077 48 W CB 2.312 31.733 29.460 -0.065 0.000 1.479 48 W HN 0.715 8.464 8.180 -0.528 0.115 0.593 49 Q N -2.009 117.848 119.800 0.095 0.000 2.495 49 Q HA 0.462 4.670 4.340 -0.220 0.000 0.287 49 Q C -2.798 173.299 176.000 0.161 0.000 1.078 49 Q CA -3.005 52.787 55.803 -0.018 0.000 0.793 49 Q CB 3.751 32.486 28.738 -0.005 0.000 1.459 49 Q HN -0.203 8.254 8.270 0.312 0.000 0.422 50 P HA 0.310 4.942 4.420 0.354 0.000 0.277 50 P C -2.234 175.162 177.300 0.160 0.000 1.240 50 P CA -2.181 61.044 63.100 0.208 0.000 0.798 50 P CB -0.382 31.409 31.700 0.152 0.000 0.979 51 P HA 0.001 4.483 4.420 0.104 0.000 0.276 51 P C -0.662 176.681 177.300 0.072 0.000 1.264 51 P CA -0.955 62.211 63.100 0.110 0.000 0.769 51 P CB 0.341 32.101 31.700 0.100 0.000 0.840 52 A N 5.154 128.007 122.820 0.055 0.000 2.054 52 A HA -0.312 4.028 4.320 0.033 0.000 0.223 52 A C -0.237 177.364 177.584 0.029 0.000 1.169 52 A CA 1.806 53.865 52.037 0.036 0.000 0.655 52 A CB -0.091 18.926 19.000 0.028 0.000 0.812 52 A HN 0.244 8.428 8.150 0.057 0.000 0.462 53 A N -3.329 119.510 122.820 0.031 0.000 2.644 53 A HA 0.408 4.737 4.320 0.015 0.000 0.343 53 A C -2.185 175.411 177.584 0.021 0.000 1.324 53 A CA -2.946 49.104 52.037 0.021 0.000 0.846 53 A CB 0.124 19.134 19.000 0.017 0.000 1.128 53 A HN -0.166 7.977 8.150 0.039 0.031 0.484 54 P HA -0.092 4.336 4.420 0.012 0.000 0.219 54 P C -0.675 176.618 177.300 -0.012 0.000 1.154 54 P CA 0.459 63.565 63.100 0.009 0.000 0.826 54 P CB 0.330 32.040 31.700 0.016 0.000 0.795 55 N N -4.652 114.043 118.700 -0.009 0.000 2.708 55 N HA -0.375 4.358 4.740 -0.012 0.000 0.251 55 N C -1.686 173.807 175.510 -0.028 0.000 1.017 55 N CA 0.871 53.912 53.050 -0.015 0.000 0.742 55 N CB -0.854 37.625 38.487 -0.013 0.000 0.943 55 N HN 0.298 8.676 8.380 -0.002 0.000 0.539 56 G N -5.852 102.929 108.800 -0.032 0.000 2.226 56 G HA2 -0.187 3.749 3.960 -0.041 0.000 0.257 56 G HA3 -0.187 3.736 3.960 -0.062 0.000 0.257 56 G C -2.369 172.499 174.900 -0.052 0.000 1.732 56 G CA -0.566 44.505 45.100 -0.047 0.000 0.914 56 G HN -0.615 7.664 8.290 -0.023 -0.002 0.742 57 I N 2.457 122.998 120.570 -0.049 0.000 2.668 57 I HA -0.183 3.973 4.170 -0.024 0.000 0.285 57 I C -0.292 175.780 176.117 -0.074 0.000 1.168 57 I CA -0.622 60.653 61.300 -0.042 0.000 1.424 57 I CB 0.567 38.547 38.000 -0.033 0.000 1.377 57 I HN 0.074 8.257 8.210 -0.045 0.000 0.560 58 I N 7.965 128.502 120.570 -0.054 0.000 2.533 58 I HA -0.190 3.975 4.170 -0.200 -0.116 0.284 58 I C -0.079 175.990 176.117 -0.080 0.000 1.109 58 I CA -0.416 60.823 61.300 -0.101 0.000 1.412 58 I CB -0.890 37.102 38.000 -0.013 0.000 1.396 58 I HN 0.110 8.314 8.210 -0.011 0.000 0.543 59 L N 6.125 127.247 121.223 -0.168 0.000 2.408 59 L HA 0.158 4.462 4.340 -0.058 0.000 0.215 59 L C -1.201 175.631 176.870 -0.064 0.000 1.081 59 L CA -0.285 54.484 54.840 -0.118 0.000 0.840 59 L CB 0.307 42.266 42.059 -0.168 0.000 1.002 59 L HN 1.335 9.264 8.230 -0.286 0.130 0.468 60 A N -6.278 116.472 122.820 -0.118 0.000 2.351 60 A HA 0.165 4.766 4.320 0.271 -0.119 0.296 60 A C -2.857 174.742 177.584 0.025 0.000 1.028 60 A CA 0.215 52.306 52.037 0.089 0.000 0.575 60 A CB 1.071 20.138 19.000 0.112 0.000 1.461 60 A HN -0.884 7.092 8.150 -0.291 0.000 0.589 61 Y N -3.540 116.905 120.300 0.242 0.000 2.669 61 Y HA 0.613 5.537 4.550 0.442 -0.109 0.335 61 Y C -1.263 174.935 175.900 0.497 0.000 1.116 61 Y CA -0.885 57.451 58.100 0.393 0.000 1.081 61 Y CB 5.626 44.270 38.460 0.307 0.000 1.297 61 Y HN 0.686 9.144 8.280 0.532 0.141 0.484 62 Q N 0.444 120.500 119.800 0.426 0.000 2.289 62 Q HA 0.720 5.251 4.340 -0.014 -0.200 0.270 62 Q C -1.934 173.935 176.000 -0.218 0.000 1.038 62 Q CA -0.925 54.843 55.803 -0.057 0.000 0.812 62 Q CB 4.738 33.111 28.738 -0.608 0.000 1.300 62 Q HN 0.808 9.231 8.270 0.417 0.097 0.427 63 I N 7.787 128.162 120.570 -0.325 0.000 2.466 63 I HA 0.570 4.766 4.170 -0.361 -0.243 0.279 63 I C -1.134 174.776 176.117 -0.345 0.000 1.033 63 I CA -1.538 59.509 61.300 -0.422 0.000 1.123 63 I CB 3.383 40.930 38.000 -0.755 0.000 1.237 63 I HN 1.202 9.118 8.210 -0.293 0.118 0.460 64 T N 8.103 122.470 114.554 -0.312 0.000 2.743 64 T HA 0.291 4.348 4.350 -0.488 0.000 0.293 64 T C -0.981 173.495 174.700 -0.373 0.000 0.945 64 T CA -1.927 59.952 62.100 -0.368 0.000 1.030 64 T CB 0.318 69.010 68.868 -0.293 0.000 0.912 64 T HN 0.480 8.560 8.240 -0.266 0.000 0.483 65 H N 4.037 122.903 119.070 -0.340 0.000 2.505 65 H HA 0.843 5.237 4.556 -0.583 -0.188 0.338 65 H C -1.582 173.676 175.328 -0.117 0.000 1.057 65 H CA -2.019 53.787 56.048 -0.404 0.000 1.202 65 H CB 1.641 31.086 29.762 -0.527 0.000 1.466 65 H HN -0.256 7.345 8.280 -1.132 0.000 0.499 66 R N 0.260 120.768 120.500 0.014 0.000 2.716 66 R HA 0.321 4.658 4.340 -0.005 0.000 0.271 66 R C -2.742 173.370 176.300 -0.313 0.000 1.028 66 R CA -1.597 54.456 56.100 -0.079 0.000 0.883 66 R CB 2.859 33.081 30.300 -0.130 0.000 1.250 66 R HN -0.495 7.784 8.270 0.015 0.000 0.465 67 L N 1.228 122.163 121.223 -0.479 0.000 2.313 67 L HA 0.218 4.101 4.340 -1.051 -0.174 0.282 67 L C -0.071 176.614 176.870 -0.308 0.000 1.092 67 L CA -0.389 54.063 54.840 -0.647 0.000 0.831 67 L CB 0.397 42.120 42.059 -0.560 0.000 1.159 67 L HN 0.307 8.347 8.230 -0.316 0.000 0.442 68 N N 3.257 121.810 118.700 -0.244 0.000 2.205 68 N HA -0.224 4.453 4.740 -0.105 0.000 0.186 68 N C -0.073 175.371 175.510 -0.110 0.000 1.015 68 N CA 2.344 55.319 53.050 -0.126 0.000 0.862 68 N CB 0.665 39.107 38.487 -0.076 0.000 0.986 68 N HN 0.434 8.537 8.380 -0.280 0.109 0.429 69 T N -3.744 110.732 114.554 -0.130 0.000 2.963 69 T HA 0.229 4.532 4.350 -0.079 0.000 0.328 69 T C -1.242 173.397 174.700 -0.103 0.000 1.048 69 T CA -0.546 61.498 62.100 -0.093 0.000 1.033 69 T CB 0.256 69.085 68.868 -0.066 0.000 1.010 69 T HN -0.305 7.818 8.240 -0.173 0.013 0.469 70 T N 3.835 118.334 114.554 -0.092 0.000 2.684 70 T HA 0.163 4.476 4.350 -0.061 0.000 0.294 70 T C -1.791 172.871 174.700 -0.063 0.000 1.783 70 T CA -0.179 61.873 62.100 -0.079 0.000 0.963 70 T CB 0.453 69.255 68.868 -0.110 0.000 2.009 70 T HN -0.153 8.036 8.240 -0.084 0.000 0.448 71 T N 0.613 115.136 114.554 -0.051 0.000 2.906 71 T HA 0.652 4.975 4.350 -0.044 0.000 0.295 71 T C -2.259 172.418 174.700 -0.038 0.000 1.075 71 T CA -0.104 61.972 62.100 -0.041 0.000 1.005 71 T CB 1.954 70.804 68.868 -0.029 0.000 1.136 71 T HN 0.385 8.596 8.240 -0.048 0.000 0.498 72 A N 2.247 125.046 122.820 -0.036 0.000 2.366 72 A HA 0.064 4.369 4.320 -0.024 0.000 0.288 72 A C -1.667 175.896 177.584 -0.035 0.000 1.012 72 A CA -0.365 51.652 52.037 -0.032 0.000 0.554 72 A CB 0.572 19.550 19.000 -0.036 0.000 1.527 72 A HN 0.565 8.694 8.150 -0.035 0.000 0.659 73 N N -0.477 118.201 118.700 -0.035 0.000 2.511 73 N HA -0.012 4.707 4.740 -0.035 0.000 0.190 73 N C -0.479 175.002 175.510 -0.049 0.000 1.037 73 N CA 1.075 54.102 53.050 -0.038 0.000 0.895 73 N CB 0.352 38.819 38.487 -0.032 0.000 1.149 73 N HN 0.687 9.047 8.380 -0.033 0.000 0.437 74 T N -2.930 111.589 114.554 -0.057 0.000 2.618 74 T HA 0.153 4.457 4.350 -0.077 0.000 0.293 74 T C -1.792 172.853 174.700 -0.092 0.000 1.093 74 T CA -1.346 60.709 62.100 -0.076 0.000 1.061 74 T CB 2.204 71.025 68.868 -0.078 0.000 1.498 74 T HN -0.612 7.597 8.240 -0.051 0.000 0.494 75 A N 0.918 123.663 122.820 -0.126 0.000 2.318 75 A HA 0.285 4.522 4.320 -0.139 0.000 0.317 75 A C -0.314 177.134 177.584 -0.227 0.000 1.159 75 A CA -0.640 51.294 52.037 -0.172 0.000 0.799 75 A CB 1.919 20.802 19.000 -0.195 0.000 1.194 75 A HN 0.075 8.147 8.150 -0.131 0.000 0.479 76 T N 5.805 120.207 114.554 -0.253 0.000 2.848 76 T HA -0.010 4.232 4.350 -0.180 0.000 0.283 76 T C -0.465 173.925 174.700 -0.517 0.000 0.919 76 T CA -0.013 61.930 62.100 -0.261 0.000 1.071 76 T CB -0.802 68.010 68.868 -0.094 0.000 0.912 76 T HN 0.261 8.381 8.240 -0.201 0.000 0.570 77 V N 5.081 124.773 119.914 -0.369 0.000 2.732 77 V HA 0.245 4.166 4.120 -0.542 -0.126 0.297 77 V C -1.090 174.882 176.094 -0.203 0.000 1.060 77 V CA -2.399 59.675 62.300 -0.376 0.000 1.038 77 V CB 1.364 32.986 31.823 -0.335 0.000 1.003 77 V HN -0.281 7.748 8.190 -0.270 0.000 0.481 78 E N 6.372 126.485 120.200 -0.144 0.000 2.199 78 E HA 0.368 4.733 4.350 0.024 0.000 0.269 78 E C -1.767 174.813 176.600 -0.032 0.000 0.899 78 E CA -1.742 54.657 56.400 -0.001 0.000 0.772 78 E CB 3.561 33.371 29.700 0.184 0.000 1.155 78 E HN 0.111 8.225 8.360 -0.220 0.114 0.408 79 V N 6.500 126.450 119.914 0.060 0.000 2.407 79 V HA 0.363 4.743 4.120 0.149 -0.171 0.278 79 V C -0.440 175.788 176.094 0.224 0.000 1.037 79 V CA -0.296 62.098 62.300 0.156 0.000 0.900 79 V CB 1.024 32.967 31.823 0.199 0.000 0.983 79 V HN 0.437 8.674 8.190 0.079 0.000 0.459 80 L N 5.722 127.126 121.223 0.300 0.000 2.335 80 L HA 0.324 4.836 4.340 0.285 0.000 0.268 80 L C -1.196 175.877 176.870 0.338 0.000 1.016 80 L CA -1.951 53.087 54.840 0.331 0.000 0.805 80 L CB 2.739 45.038 42.059 0.401 0.000 1.311 80 L HN 0.882 9.163 8.230 0.359 0.165 0.456 81 A N -0.290 122.699 122.820 0.281 0.000 2.296 81 A HA 0.216 4.659 4.320 0.205 0.000 0.264 81 A C -1.165 176.614 177.584 0.326 0.000 1.097 81 A CA -1.346 50.831 52.037 0.233 0.000 0.811 81 A CB -0.756 18.335 19.000 0.151 0.000 1.072 81 A HN 0.272 8.574 8.150 0.253 0.000 0.495 82 P HA -0.111 4.639 4.420 0.551 0.000 0.242 82 P C -1.092 176.355 177.300 0.246 0.000 1.197 82 P CA 1.202 64.494 63.100 0.320 0.000 0.765 82 P CB 0.189 31.978 31.700 0.148 0.000 0.936 83 S N -3.832 111.946 115.700 0.131 0.000 2.624 83 S HA 0.119 4.602 4.470 0.022 0.000 0.246 83 S C -1.028 173.542 174.600 -0.050 0.000 1.072 83 S CA -1.914 56.304 58.200 0.029 0.000 1.045 83 S CB -0.483 62.730 63.200 0.021 0.000 0.851 83 S HN -0.460 7.861 8.310 0.136 0.070 0.480 84 A N 2.077 124.850 122.820 -0.078 0.000 2.287 84 A HA 0.329 4.552 4.320 -0.162 0.000 0.317 84 A C -1.969 175.268 177.584 -0.578 0.000 1.220 84 A CA -0.756 51.189 52.037 -0.153 0.000 0.835 84 A CB 1.960 21.040 19.000 0.134 0.000 1.180 84 A HN -0.702 7.370 8.150 -0.027 0.062 0.500 85 R N 1.853 121.827 120.500 -0.876 0.000 2.279 85 R HA 0.039 3.213 4.340 -1.943 0.000 0.195 85 R C -1.170 173.743 176.300 -2.310 0.000 0.905 85 R CA 1.173 56.340 56.100 -1.554 0.000 1.044 85 R CB 1.474 31.287 30.300 -0.812 0.000 1.056 85 R HN 0.580 8.496 8.270 -0.589 0.000 0.535 86 Q N -4.175 114.840 119.800 -1.310 0.000 2.552 86 Q HA 0.161 4.181 4.340 -0.646 -0.067 0.289 86 Q C -1.533 174.598 176.000 0.219 0.000 1.097 86 Q CA -0.659 54.795 55.803 -0.581 0.000 0.812 86 Q CB 4.445 33.029 28.738 -0.258 0.000 1.460 86 Q HN -0.657 7.149 8.270 -0.774 0.000 0.452 87 Y N -0.852 119.650 120.300 0.335 0.000 2.641 87 Y HA 0.263 4.956 4.550 0.238 0.000 0.333 87 Y C -2.685 173.324 175.900 0.181 0.000 1.174 87 Y CA -0.949 57.347 58.100 0.326 0.000 1.057 87 Y CB 4.076 42.824 38.460 0.480 0.000 1.322 87 Y HN 0.026 8.549 8.280 0.405 0.000 0.457 88 T N 4.910 118.930 114.554 -0.888 0.000 2.824 88 T HA 0.416 4.742 4.350 -0.277 -0.142 0.282 88 T C -1.581 172.571 174.700 -0.913 0.000 0.993 88 T CA -0.821 60.905 62.100 -0.624 0.000 0.967 88 T CB 1.913 70.571 68.868 -0.351 0.000 0.960 88 T HN 0.126 7.547 8.240 -1.364 0.000 0.441 89 A N 7.663 130.324 122.820 -0.266 0.000 2.267 89 A HA 0.478 4.650 4.320 -0.246 0.000 0.315 89 A C -1.529 175.972 177.584 -0.138 0.000 1.297 89 A CA -1.646 50.328 52.037 -0.105 0.000 0.865 89 A CB 2.078 21.273 19.000 0.326 0.000 1.165 89 A HN 0.657 8.651 8.150 -0.077 0.110 0.513 90 T N -0.136 114.317 114.554 -0.169 0.000 2.912 90 T HA 0.291 4.726 4.350 -0.103 -0.147 0.288 90 T C 0.909 175.556 174.700 -0.088 0.000 1.030 90 T CA -2.497 59.536 62.100 -0.112 0.000 1.020 90 T CB 1.752 70.565 68.868 -0.091 0.000 1.056 90 T HN 0.021 8.144 8.240 -0.195 0.000 0.480 91 G N 3.023 111.787 108.800 -0.059 0.000 2.452 91 G HA2 -0.456 3.501 3.960 -0.006 0.000 0.275 91 G HA3 -0.456 3.506 3.960 0.004 0.000 0.275 91 G C -2.009 172.883 174.900 -0.014 0.000 1.131 91 G CA 0.340 45.429 45.100 -0.018 0.000 1.031 91 G HN 0.179 8.435 8.290 -0.058 0.000 0.511 92 L N -3.285 117.896 121.223 -0.070 0.000 2.362 92 L HA 0.129 4.507 4.340 0.063 0.000 0.271 92 L C -0.451 176.451 176.870 0.052 0.000 1.002 92 L CA -1.699 53.071 54.840 -0.117 0.000 0.818 92 L CB 2.674 44.329 42.059 -0.672 0.000 1.298 92 L HN -0.689 7.392 8.230 -0.079 0.101 0.420 93 K N 4.225 124.785 120.400 0.266 0.000 2.379 93 K HA 0.071 4.463 4.320 0.120 0.000 0.284 93 K C -1.979 174.743 176.600 0.204 0.000 1.044 93 K CA -1.701 54.708 56.287 0.203 0.000 0.974 93 K CB 0.408 33.017 32.500 0.183 0.000 0.962 93 K HN 0.489 9.055 8.250 0.526 0.000 0.474 94 P HA -0.101 4.372 4.420 0.088 0.000 0.274 94 P C -0.534 176.814 177.300 0.081 0.000 1.246 94 P CA -0.581 62.568 63.100 0.082 0.000 0.795 94 P CB 0.756 32.483 31.700 0.044 0.000 1.006 95 E N -3.425 116.814 120.200 0.066 0.000 2.358 95 E HA -0.421 3.952 4.350 0.039 0.000 0.246 95 E C -1.646 174.988 176.600 0.056 0.000 1.127 95 E CA 1.452 57.881 56.400 0.048 0.000 0.726 95 E CB -1.980 27.740 29.700 0.033 0.000 1.272 95 E HN 0.707 8.992 8.360 0.058 0.110 0.390 96 S N -4.623 111.129 115.700 0.087 0.000 2.757 96 S HA 0.284 4.771 4.470 0.029 0.000 0.285 96 S C -2.257 172.405 174.600 0.104 0.000 1.196 96 S CA -0.509 57.734 58.200 0.072 0.000 0.856 96 S CB 4.029 67.266 63.200 0.062 0.000 1.212 96 S HN -0.557 7.819 8.310 0.109 0.000 0.516 97 V N -0.785 119.153 119.914 0.041 0.000 2.656 97 V HA 0.353 4.699 4.120 0.142 -0.141 0.307 97 V C -1.594 174.510 176.094 0.017 0.000 1.051 97 V CA -1.343 61.000 62.300 0.070 0.000 0.893 97 V CB 1.830 33.659 31.823 0.009 0.000 0.999 97 V HN 0.579 8.737 8.190 -0.052 0.000 0.426 98 Y N 4.204 124.543 120.300 0.066 0.000 2.409 98 Y HA 0.670 5.461 4.550 0.055 -0.207 0.343 98 Y C -1.275 174.738 175.900 0.189 0.000 0.973 98 Y CA -1.586 56.584 58.100 0.117 0.000 1.064 98 Y CB 4.364 42.957 38.460 0.222 0.000 1.207 98 Y HN 1.053 9.411 8.280 0.337 0.124 0.452 99 L N 2.309 123.654 121.223 0.203 0.000 2.257 99 L HA 0.372 5.003 4.340 0.284 -0.120 0.290 99 L C -2.094 174.891 176.870 0.191 0.000 1.044 99 L CA -0.791 54.171 54.840 0.203 0.000 0.810 99 L CB 0.956 43.057 42.059 0.069 0.000 1.193 99 L HN 0.463 8.732 8.230 0.065 0.000 0.425 100 F N 8.061 128.133 119.950 0.204 0.000 2.361 100 F HA 0.536 5.381 4.527 0.145 -0.232 0.364 100 F C -0.717 175.110 175.800 0.044 0.000 1.120 100 F CA -1.425 56.676 58.000 0.169 0.000 1.102 100 F CB 1.551 40.737 39.000 0.311 0.000 1.183 100 F HN 1.438 9.992 8.300 0.657 0.141 0.476 101 R N 6.106 126.628 120.500 0.037 0.000 2.215 101 R HA 0.563 5.139 4.340 0.019 -0.224 0.336 101 R C -1.020 175.206 176.300 -0.125 0.000 0.996 101 R CA -1.122 54.958 56.100 -0.034 0.000 0.847 101 R CB 1.606 31.859 30.300 -0.079 0.000 1.127 101 R HN 0.437 8.667 8.270 -0.067 0.000 0.465 102 I N 8.907 129.393 120.570 -0.140 0.000 2.385 102 I HA 0.855 5.035 4.170 -0.356 -0.224 0.294 102 I C -0.872 175.192 176.117 -0.088 0.000 0.988 102 I CA -0.306 60.828 61.300 -0.277 0.000 1.265 102 I CB 2.145 39.809 38.000 -0.560 0.000 1.388 102 I HN 1.035 9.087 8.210 -0.076 0.113 0.480 103 T N 6.976 121.539 114.554 0.014 0.000 2.843 103 T HA 0.485 4.904 4.350 0.116 0.000 0.302 103 T C -2.014 172.816 174.700 0.217 0.000 1.232 103 T CA -1.410 60.786 62.100 0.160 0.000 1.009 103 T CB 3.657 72.620 68.868 0.157 0.000 1.254 103 T HN 0.343 8.587 8.240 0.006 0.000 0.504 104 A N 0.048 122.850 122.820 -0.030 0.000 2.354 104 A HA 0.645 4.446 4.320 -1.084 -0.132 0.321 104 A C -2.675 174.462 177.584 -0.744 0.000 1.125 104 A CA -2.313 49.313 52.037 -0.685 0.000 0.799 104 A CB 3.474 21.947 19.000 -0.877 0.000 1.293 104 A HN 0.639 8.819 8.150 0.050 0.000 0.452 105 Q N 1.249 120.352 119.800 -1.162 0.000 2.331 105 Q HA 0.731 4.236 4.340 -1.667 -0.165 0.267 105 Q C -0.592 174.973 176.000 -0.724 0.000 1.006 105 Q CA -1.609 53.312 55.803 -1.470 0.000 0.818 105 Q CB 3.403 30.960 28.738 -1.967 0.000 1.276 105 Q HN 0.894 8.493 8.270 -0.966 0.092 0.450 106 T N 3.750 117.972 114.554 -0.552 0.000 2.718 106 T HA 0.740 5.052 4.350 -0.278 -0.129 0.267 106 T C 0.334 174.888 174.700 -0.242 0.000 0.957 106 T CA -2.727 59.185 62.100 -0.314 0.000 1.025 106 T CB 2.874 71.606 68.868 -0.227 0.000 1.355 106 T HN 0.878 8.642 8.240 -0.596 0.119 0.572 107 R N -1.790 118.618 120.500 -0.154 0.000 2.280 107 R HA -0.131 4.142 4.340 -0.112 0.000 0.207 107 R C 0.460 176.704 176.300 -0.092 0.000 1.043 107 R CA 2.665 58.700 56.100 -0.108 0.000 1.006 107 R CB -0.370 29.886 30.300 -0.074 0.000 0.885 107 R HN 0.460 8.650 8.270 -0.133 0.000 0.467 108 K N -3.184 117.153 120.400 -0.104 0.000 2.276 108 K HA 0.074 4.364 4.320 -0.051 0.000 0.198 108 K C -0.090 176.466 176.600 -0.072 0.000 1.052 108 K CA -0.136 56.108 56.287 -0.071 0.000 0.984 108 K CB 0.451 32.916 32.500 -0.057 0.000 0.836 108 K HN -0.494 7.632 8.250 -0.129 0.047 0.490 109 G N -2.520 106.196 108.800 -0.140 0.000 2.366 109 G HA2 -0.137 3.718 3.960 -0.175 0.000 0.190 109 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.190 109 G C -2.875 171.861 174.900 -0.274 0.000 1.299 109 G CA -0.264 44.752 45.100 -0.139 0.000 1.056 109 G HN -0.924 7.159 8.290 -0.200 0.087 0.468 110 W N 1.990 123.252 121.300 -0.062 0.000 2.376 110 W HA 0.802 5.651 4.660 -0.104 -0.250 0.312 110 W C 0.504 176.983 176.519 -0.067 0.000 1.060 110 W CA -0.435 56.862 57.345 -0.079 0.000 1.221 110 W CB 1.299 30.713 29.460 -0.078 0.000 1.281 110 W HN 0.098 8.458 8.180 0.300 0.000 0.456 111 G N 3.659 112.514 108.800 0.092 0.000 2.582 111 G HA2 0.068 4.056 3.960 0.046 0.000 0.232 111 G HA3 0.068 4.274 3.960 0.013 -0.238 0.232 111 G C -1.151 173.792 174.900 0.071 0.000 1.458 111 G CA -0.825 44.306 45.100 0.052 0.000 1.062 111 G HN -0.411 7.894 8.290 0.025 0.000 0.566 112 E N -1.316 118.912 120.200 0.046 0.000 2.485 112 E HA -0.246 4.127 4.350 0.038 0.000 0.266 112 E C -1.156 175.476 176.600 0.053 0.000 1.137 112 E CA 1.792 58.219 56.400 0.044 0.000 1.010 112 E CB 1.059 30.783 29.700 0.039 0.000 0.986 112 E HN -0.393 7.987 8.360 0.033 0.000 0.460 113 A N -0.871 121.972 122.820 0.038 0.000 2.422 113 A HA 0.717 5.231 4.320 0.039 -0.170 0.302 113 A C -1.799 175.801 177.584 0.027 0.000 1.041 113 A CA -1.476 50.577 52.037 0.027 0.000 0.708 113 A CB 3.201 22.199 19.000 -0.003 0.000 1.257 113 A HN 0.031 8.200 8.150 0.031 0.000 0.414 114 A N 2.890 125.727 122.820 0.027 0.000 2.276 114 A HA 0.252 4.603 4.320 0.052 0.000 0.300 114 A C -1.020 176.592 177.584 0.048 0.000 1.235 114 A CA -1.108 50.955 52.037 0.044 0.000 0.867 114 A CB 1.095 20.131 19.000 0.060 0.000 1.137 114 A HN 0.859 8.921 8.150 0.015 0.097 0.527 115 E N 5.146 125.387 120.200 0.068 0.000 2.174 115 E HA 0.431 5.018 4.350 0.100 -0.177 0.282 115 E C -1.468 175.225 176.600 0.155 0.000 0.992 115 E CA -0.836 55.622 56.400 0.097 0.000 0.803 115 E CB 2.186 31.926 29.700 0.068 0.000 1.090 115 E HN 0.416 8.814 8.360 0.063 0.000 0.396 116 A N 6.183 129.155 122.820 0.253 0.000 2.381 116 A HA 0.459 4.942 4.320 0.271 0.000 0.299 116 A C -2.242 175.606 177.584 0.441 0.000 1.049 116 A CA -1.151 51.105 52.037 0.366 0.000 0.715 116 A CB 3.112 22.371 19.000 0.431 0.000 1.222 116 A HN 1.167 9.368 8.150 0.293 0.126 0.428 117 L N 4.382 125.751 121.223 0.243 0.000 2.379 117 L HA 0.918 5.614 4.340 0.221 -0.224 0.269 117 L C -0.460 176.258 176.870 -0.254 0.000 1.084 117 L CA -0.238 54.664 54.840 0.104 0.000 0.802 117 L CB 1.832 43.926 42.059 0.059 0.000 1.175 117 L HN 0.293 8.639 8.230 0.193 0.000 0.448 118 V N -0.763 118.982 119.914 -0.282 0.000 2.817 118 V HA 0.254 3.958 4.120 -0.693 0.000 0.303 118 V C -2.333 173.670 176.094 -0.151 0.000 1.151 118 V CA -2.073 59.846 62.300 -0.635 0.000 0.929 118 V CB 3.751 34.614 31.823 -1.600 0.000 1.030 118 V HN 0.692 8.797 8.190 0.025 0.099 0.427 119 V N 8.273 128.105 119.914 -0.137 0.000 2.785 119 V HA 0.669 5.021 4.120 0.079 -0.184 0.300 119 V C 0.156 176.253 176.094 0.005 0.000 1.062 119 V CA -1.091 61.206 62.300 -0.005 0.000 1.029 119 V CB 2.150 33.962 31.823 -0.017 0.000 1.024 119 V HN 0.404 8.471 8.190 -0.206 0.000 0.477 120 T N 3.146 117.741 114.554 0.068 0.000 2.770 120 T HA 0.388 4.879 4.350 0.003 -0.139 0.297 120 T C -0.696 174.021 174.700 0.029 0.000 0.997 120 T CA -1.513 60.611 62.100 0.041 0.000 0.949 120 T CB 0.572 69.482 68.868 0.070 0.000 0.941 120 T HN 0.204 8.511 8.240 0.113 0.000 0.457 121 T N 4.046 118.605 114.554 0.008 0.000 2.676 121 T HA 0.053 4.410 4.350 0.012 0.000 0.308 121 T C -1.027 173.674 174.700 0.001 0.000 1.740 121 T CA -1.367 60.738 62.100 0.008 0.000 0.982 121 T CB 1.615 70.489 68.868 0.009 0.000 1.724 121 T HN -0.037 8.202 8.240 -0.002 0.000 0.497 122 E N -0.196 120.006 120.200 0.002 0.000 2.276 122 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 122 E C 0.356 176.956 176.600 0.000 0.000 0.983 122 E CA 0.796 57.196 56.400 0.000 0.000 0.861 122 E CB 0.593 30.293 29.700 0.001 0.000 0.817 122 E HN 0.309 8.671 8.360 0.004 0.000 0.485 123 K N 1.378 121.778 120.400 0.001 0.000 2.349 123 K HA -0.091 4.230 4.320 0.001 0.000 0.289 123 K C -0.298 176.302 176.600 -0.001 0.000 1.064 123 K CA 0.005 56.292 56.287 0.001 0.000 0.947 123 K CB 0.068 32.569 32.500 0.002 0.000 1.007 123 K HN -0.708 7.543 8.250 0.002 0.000 0.478 124 R N 3.906 124.406 120.500 0.000 0.000 2.489 124 R HA -0.064 4.276 4.340 -0.001 0.000 0.287 124 R C 0.093 176.393 176.300 0.000 0.000 1.053 124 R CA 0.802 56.902 56.100 0.001 0.000 1.036 124 R CB 0.498 30.800 30.300 0.004 0.000 0.966 124 R HN 0.280 8.550 8.270 0.001 0.000 0.432 125 S N 1.884 117.583 115.700 -0.002 0.000 2.575 125 S HA 0.271 4.742 4.470 0.001 0.000 0.278 125 S C -1.222 173.378 174.600 -0.000 0.000 1.139 125 S CA -0.300 57.900 58.200 -0.002 0.000 0.954 125 S CB 1.277 64.474 63.200 -0.005 0.000 1.054 125 S HN 0.222 8.529 8.310 -0.005 0.000 0.483 126 G N 4.347 113.150 108.800 0.005 0.000 2.160 126 G HA2 0.225 4.190 3.960 0.008 0.000 0.288 126 G HA3 0.225 4.195 3.960 0.015 0.000 0.288 126 G C -2.045 172.862 174.900 0.012 0.000 1.335 126 G CA 0.269 45.375 45.100 0.010 0.000 1.249 126 G HN -0.035 8.259 8.290 0.005 0.000 0.614 127 P HA 0.108 4.534 4.420 0.010 0.000 0.218 127 P C -0.186 177.123 177.300 0.015 0.000 1.152 127 P CA -0.154 62.953 63.100 0.011 0.000 0.826 127 P CB 0.404 32.110 31.700 0.010 0.000 0.790 128 S N -0.177 115.534 115.700 0.020 0.000 3.312 128 S HA -0.094 4.394 4.470 0.029 0.000 0.667 128 S C -1.222 173.391 174.600 0.020 0.000 0.777 128 S CA 0.661 58.875 58.200 0.023 0.000 1.365 128 S CB 0.017 63.230 63.200 0.023 0.000 1.146 128 S HN -0.019 8.303 8.310 0.021 0.000 0.726 129 S N 0.847 116.561 115.700 0.022 0.000 2.680 129 S HA 0.556 5.037 4.470 0.019 0.000 0.284 129 S C -0.629 173.984 174.600 0.022 0.000 1.055 129 S CA 1.159 59.370 58.200 0.020 0.000 0.849 129 S CB 2.122 65.331 63.200 0.016 0.000 1.068 129 S HN 0.455 8.781 8.310 0.026 0.000 0.453 130 G N 0.000 108.812 108.800 0.020 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 130 G CA 0.000 45.113 45.100 0.021 0.000 0.502 130 G HN 0.000 8.301 8.290 0.018 0.000 0.925