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 1p6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLAEKIKVL IVDDQVTSRL LLGDALQQLG FKQITAAGDG EQGMKIMAQN DATA SEQUENCE PHHLVISDFN MPKMDGLGLL QAVRANPATK KAAFIILTAQ GDRALVQKAA DATA SEQUENCE ALGANNVLAK PFTIEKMKAA IEAVFGALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 S N 1.113 116.799 115.700 -0.023 0.000 2.395 2 S HA 0.049 4.507 4.470 -0.018 0.000 0.225 2 S C 0.237 174.824 174.600 -0.022 0.000 1.027 2 S CA 1.448 59.637 58.200 -0.019 0.000 0.965 2 S CB 0.587 63.779 63.200 -0.012 0.000 0.812 2 S HN 0.082 8.380 8.310 -0.020 0.000 0.482 3 L N -6.302 114.907 121.223 -0.023 0.000 2.309 3 L HA 0.328 4.652 4.340 -0.026 0.000 0.240 3 L C -0.537 176.314 176.870 -0.032 0.000 1.136 3 L CA -0.607 54.219 54.840 -0.023 0.000 0.985 3 L CB 1.367 43.418 42.059 -0.013 0.000 1.572 3 L HN -0.841 7.375 8.230 -0.023 0.000 0.426 4 A N -1.463 121.343 122.820 -0.024 0.000 2.084 4 A HA -0.313 3.979 4.320 -0.047 0.000 0.221 4 A C 1.894 179.464 177.584 -0.024 0.000 1.161 4 A CA 2.705 54.727 52.037 -0.024 0.000 0.653 4 A CB -0.536 18.467 19.000 0.005 0.000 0.802 4 A HN 0.254 8.395 8.150 -0.015 0.000 0.457 5 E N -1.620 118.572 120.200 -0.013 0.000 2.113 5 E HA -0.405 3.949 4.350 0.008 0.000 0.210 5 E C 1.271 177.861 176.600 -0.018 0.000 1.040 5 E CA 2.807 59.204 56.400 -0.005 0.000 0.847 5 E CB -0.629 29.070 29.700 -0.002 0.000 0.755 5 E HN 0.106 8.416 8.360 -0.011 0.044 0.459 6 K N -2.614 117.757 120.400 -0.049 0.000 2.034 6 K HA -0.233 4.056 4.320 -0.051 0.000 0.214 6 K C 0.983 177.504 176.600 -0.132 0.000 1.051 6 K CA 1.600 57.835 56.287 -0.086 0.000 0.931 6 K CB 0.161 32.590 32.500 -0.117 0.000 0.715 6 K HN -0.560 7.667 8.250 -0.050 -0.007 0.446 7 I N -1.551 118.913 120.570 -0.177 0.000 2.496 7 I HA -0.273 3.711 4.170 -0.309 0.000 0.285 7 I C -1.239 174.881 176.117 0.006 0.000 1.080 7 I CA 0.647 61.838 61.300 -0.180 0.000 1.404 7 I CB 0.440 38.317 38.000 -0.204 0.000 1.403 7 I HN -0.335 7.714 8.210 -0.150 0.071 0.539 8 K N 4.865 125.325 120.400 0.100 0.000 2.523 8 K HA 0.304 4.659 4.320 0.059 0.000 0.257 8 K C -2.094 174.573 176.600 0.111 0.000 0.932 8 K CA -1.604 54.740 56.287 0.096 0.000 0.812 8 K CB 4.173 36.736 32.500 0.106 0.000 1.326 8 K HN 0.270 8.639 8.250 0.199 0.000 0.433 9 V N -0.882 119.046 119.914 0.023 0.000 2.656 9 V HA 1.070 5.524 4.120 0.060 -0.299 0.307 9 V C -1.797 174.260 176.094 -0.062 0.000 1.051 9 V CA -3.017 59.278 62.300 -0.009 0.000 0.893 9 V CB 3.211 34.999 31.823 -0.059 0.000 0.999 9 V HN 0.657 8.825 8.190 -0.036 0.000 0.426 10 L N 5.961 127.173 121.223 -0.019 0.000 2.349 10 L HA 0.860 5.401 4.340 -0.067 -0.241 0.278 10 L C -2.053 174.792 176.870 -0.042 0.000 0.996 10 L CA -1.943 52.876 54.840 -0.034 0.000 0.825 10 L CB 2.753 44.810 42.059 -0.002 0.000 1.243 10 L HN 0.139 8.383 8.230 0.022 0.000 0.412 11 I N 4.348 124.877 120.570 -0.068 0.000 2.442 11 I HA 0.959 5.417 4.170 -0.042 -0.314 0.279 11 I C -1.648 174.442 176.117 -0.045 0.000 1.081 11 I CA -2.763 58.503 61.300 -0.057 0.000 1.197 11 I CB -0.974 36.982 38.000 -0.072 0.000 1.394 11 I HN 1.029 9.047 8.210 -0.088 0.139 0.488 12 V N 6.831 126.723 119.914 -0.036 0.000 2.604 12 V HA 0.323 4.425 4.120 -0.030 0.000 0.305 12 V C -2.428 173.650 176.094 -0.028 0.000 1.043 12 V CA -2.459 59.822 62.300 -0.032 0.000 0.888 12 V CB 2.858 34.661 31.823 -0.032 0.000 0.995 12 V HN -0.078 8.092 8.190 -0.033 0.000 0.429 13 D N 6.342 126.729 120.400 -0.021 0.000 2.626 13 D HA 0.264 5.078 4.640 -0.017 -0.183 0.278 13 D C -1.022 175.274 176.300 -0.008 0.000 1.211 13 D CA -0.890 53.101 54.000 -0.015 0.000 0.903 13 D CB 3.357 44.149 40.800 -0.014 0.000 1.408 13 D HN 0.136 8.494 8.370 -0.020 0.000 0.454 14 D N -1.438 118.962 120.400 0.000 0.000 2.347 14 D HA -0.072 4.568 4.640 -0.001 0.000 0.215 14 D C -0.503 175.799 176.300 0.004 0.000 0.976 14 D CA 1.529 55.531 54.000 0.003 0.000 0.884 14 D CB 1.119 41.925 40.800 0.011 0.000 0.915 14 D HN 0.484 9.517 8.370 0.005 -0.660 0.526 15 Q N -3.512 116.290 119.800 0.003 0.000 2.309 15 Q HA 0.181 4.522 4.340 0.003 0.000 0.273 15 Q C -0.494 175.506 176.000 0.001 0.000 1.040 15 Q CA -1.219 54.587 55.803 0.004 0.000 0.834 15 Q CB 3.217 31.960 28.738 0.009 0.000 1.345 15 Q HN -0.998 7.223 8.270 0.002 0.050 0.414 16 V N 4.208 124.123 119.914 0.001 0.000 2.250 16 V HA -0.466 3.652 4.120 -0.003 0.000 0.250 16 V C 1.166 177.261 176.094 0.002 0.000 1.060 16 V CA 4.114 66.414 62.300 0.000 0.000 1.030 16 V CB -0.566 31.259 31.823 0.002 0.000 0.643 16 V HN 0.419 8.610 8.190 0.002 0.000 0.445 17 T N -3.461 111.096 114.554 0.005 0.000 2.624 17 T HA -0.399 3.956 4.350 0.008 0.000 0.266 17 T C 2.056 176.756 174.700 0.000 0.000 1.050 17 T CA 4.116 66.220 62.100 0.006 0.000 1.163 17 T CB -0.625 68.249 68.868 0.011 0.000 0.861 17 T HN -0.078 8.166 8.240 0.007 0.000 0.443 18 S N 2.032 117.731 115.700 -0.001 0.000 2.348 18 S HA -0.305 4.157 4.470 -0.013 0.000 0.221 18 S C 1.806 176.396 174.600 -0.016 0.000 1.033 18 S CA 3.704 61.899 58.200 -0.009 0.000 1.010 18 S CB -0.329 62.869 63.200 -0.002 0.000 0.891 18 S HN -0.601 7.638 8.310 0.003 0.072 0.442 19 R N 1.873 122.366 120.500 -0.013 0.000 2.092 19 R HA -0.222 4.304 4.340 -0.024 -0.201 0.226 19 R C 2.428 178.723 176.300 -0.010 0.000 1.140 19 R CA 2.441 58.531 56.100 -0.017 0.000 0.910 19 R CB -0.383 29.907 30.300 -0.017 0.000 0.822 19 R HN -0.008 8.256 8.270 -0.009 0.000 0.433 20 L N -0.992 120.229 121.223 -0.003 0.000 2.171 20 L HA -0.294 4.050 4.340 0.007 0.000 0.216 20 L C 2.062 178.938 176.870 0.010 0.000 1.084 20 L CA 3.075 57.919 54.840 0.006 0.000 0.771 20 L CB -0.844 41.220 42.059 0.008 0.000 0.890 20 L HN 0.407 8.537 8.230 -0.004 0.098 0.437 21 L N -2.858 118.366 121.223 0.002 0.000 2.005 21 L HA -0.335 4.009 4.340 0.007 0.000 0.207 21 L C 2.109 178.980 176.870 0.002 0.000 1.072 21 L CA 3.161 58.001 54.840 -0.001 0.000 0.744 21 L CB -0.410 41.641 42.059 -0.014 0.000 0.895 21 L HN -0.481 7.538 8.230 -0.003 0.209 0.433 22 L N -3.470 117.749 121.223 -0.007 0.000 2.044 22 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 22 L C 2.046 178.931 176.870 0.025 0.000 1.075 22 L CA 2.989 57.827 54.840 -0.002 0.000 0.747 22 L CB -2.039 40.006 42.059 -0.023 0.000 0.903 22 L HN -0.007 8.135 8.230 -0.014 0.080 0.435 23 G N -1.554 107.255 108.800 0.016 0.000 2.450 23 G HA2 -0.419 3.549 3.960 0.013 0.000 0.220 23 G HA3 -0.419 3.544 3.960 0.005 0.000 0.220 23 G C 1.091 176.043 174.900 0.086 0.000 1.130 23 G CA 2.430 47.547 45.100 0.028 0.000 0.760 23 G HN 0.844 9.007 8.290 0.001 0.128 0.557 24 D N 2.489 122.927 120.400 0.064 0.000 2.120 24 D HA -0.129 4.564 4.640 0.088 0.000 0.202 24 D C 2.114 178.462 176.300 0.079 0.000 0.972 24 D CA 2.888 56.931 54.000 0.071 0.000 0.837 24 D CB -0.252 40.575 40.800 0.044 0.000 0.989 24 D HN -0.198 7.979 8.370 0.040 0.217 0.469 25 A N 0.691 123.549 122.820 0.063 0.000 1.898 25 A HA -0.231 4.121 4.320 0.054 0.000 0.216 25 A C 2.042 179.685 177.584 0.099 0.000 1.181 25 A CA 2.697 54.772 52.037 0.062 0.000 0.620 25 A CB -0.137 18.886 19.000 0.039 0.000 0.819 25 A HN -0.269 7.909 8.150 0.047 0.000 0.442 26 L N -2.800 118.499 121.223 0.127 0.000 2.012 26 L HA -0.347 4.104 4.340 0.184 0.000 0.210 26 L C 2.972 180.023 176.870 0.302 0.000 1.073 26 L CA 2.943 57.904 54.840 0.202 0.000 0.748 26 L CB -1.289 40.876 42.059 0.177 0.000 0.891 26 L HN 0.892 9.048 8.230 0.100 0.134 0.431 27 Q N -1.157 118.852 119.800 0.349 0.000 2.181 27 Q HA -0.395 4.135 4.340 0.316 0.000 0.205 27 Q C 2.246 178.246 176.000 -0.001 0.000 0.980 27 Q CA 2.637 58.609 55.803 0.282 0.000 0.862 27 Q CB -0.838 28.116 28.738 0.361 0.000 0.905 27 Q HN -0.183 8.147 8.270 0.285 0.111 0.429 28 Q N -1.000 118.829 119.800 0.048 0.000 2.436 28 Q HA -0.186 4.140 4.340 -0.023 0.000 0.209 28 Q C 1.443 177.442 176.000 -0.001 0.000 0.965 28 Q CA 1.703 57.511 55.803 0.008 0.000 0.910 28 Q CB 0.289 29.044 28.738 0.028 0.000 0.980 28 Q HN -0.543 7.646 8.270 0.091 0.135 0.491 29 L N -3.544 117.694 121.223 0.025 0.000 2.102 29 L HA 0.236 4.595 4.340 0.032 0.000 0.202 29 L C 0.464 177.299 176.870 -0.057 0.000 1.076 29 L CA 1.112 55.969 54.840 0.028 0.000 0.761 29 L CB 1.427 43.555 42.059 0.116 0.000 0.921 29 L HN -0.249 7.810 8.230 0.067 0.211 0.444 30 G N -0.652 108.074 108.800 -0.124 0.000 2.857 30 G HA2 -0.265 3.468 3.960 -0.378 0.000 0.166 30 G HA3 -0.265 3.585 3.960 -0.183 0.000 0.166 30 G C -1.299 173.482 174.900 -0.199 0.000 1.060 30 G CA -0.613 44.342 45.100 -0.241 0.000 0.976 30 G HN -0.642 7.590 8.290 -0.096 0.000 0.549 31 F N -3.598 116.333 119.950 -0.032 0.000 2.390 31 F HA 0.320 4.819 4.527 -0.048 0.000 0.307 31 F C -0.750 175.031 175.800 -0.031 0.000 1.227 31 F CA -1.979 56.005 58.000 -0.027 0.000 1.179 31 F CB -0.064 38.940 39.000 0.006 0.000 1.280 31 F HN -0.787 7.190 8.300 -0.539 0.000 0.548 32 K N -0.443 120.199 120.400 0.403 0.000 2.056 32 K HA -0.057 4.340 4.320 0.128 0.000 0.205 32 K C -0.167 176.665 176.600 0.386 0.000 1.035 32 K CA 1.609 58.044 56.287 0.245 0.000 0.955 32 K CB 0.796 33.350 32.500 0.090 0.000 0.769 32 K HN 0.284 8.738 8.250 0.340 0.000 0.447 33 Q N -1.749 118.216 119.800 0.275 0.000 2.589 33 Q HA 0.096 4.584 4.340 0.248 0.000 0.245 33 Q C -1.699 174.162 176.000 -0.230 0.000 0.931 33 Q CA -1.183 54.680 55.803 0.100 0.000 0.730 33 Q CB 1.660 30.432 28.738 0.058 0.000 1.315 33 Q HN -0.136 8.244 8.270 0.182 0.000 0.469 34 I N 5.570 125.659 120.570 -0.801 0.000 2.588 34 I HA -0.098 3.771 4.170 -0.711 -0.126 0.283 34 I C -0.439 175.456 176.117 -0.370 0.000 1.119 34 I CA 0.683 61.435 61.300 -0.913 0.000 1.419 34 I CB 0.791 37.798 38.000 -1.655 0.000 1.394 34 I HN 0.281 7.891 8.210 -1.001 0.000 0.562 35 T N 8.407 122.815 114.554 -0.243 0.000 3.031 35 T HA 0.199 4.480 4.350 -0.115 0.000 0.305 35 T C -2.181 172.459 174.700 -0.100 0.000 0.985 35 T CA -0.782 61.241 62.100 -0.129 0.000 1.008 35 T CB 1.666 70.486 68.868 -0.081 0.000 1.005 35 T HN 0.183 8.196 8.240 -0.245 0.080 0.444 36 A N 7.291 130.063 122.820 -0.079 0.000 2.303 36 A HA 0.624 5.013 4.320 -0.060 -0.106 0.317 36 A C -1.771 175.788 177.584 -0.042 0.000 1.149 36 A CA -1.215 50.787 52.037 -0.057 0.000 0.822 36 A CB 1.892 20.864 19.000 -0.048 0.000 1.131 36 A HN 0.437 8.542 8.150 -0.075 0.000 0.493 37 A N 1.304 124.102 122.820 -0.036 0.000 2.475 37 A HA 0.217 4.520 4.320 -0.028 0.000 0.281 37 A C -0.857 176.713 177.584 -0.025 0.000 1.263 37 A CA -1.348 50.671 52.037 -0.030 0.000 0.776 37 A CB 2.253 21.232 19.000 -0.034 0.000 1.347 37 A HN -0.245 7.883 8.150 -0.036 0.000 0.443 38 G N -2.692 106.094 108.800 -0.022 0.000 2.453 38 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.215 38 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.215 38 G C -1.274 173.615 174.900 -0.017 0.000 1.201 38 G CA 1.492 46.581 45.100 -0.018 0.000 0.784 38 G HN 0.020 8.496 8.290 -0.023 -0.200 0.545 39 D N -4.553 115.834 120.400 -0.021 0.000 2.926 39 D HA -0.081 4.632 4.640 -0.020 -0.085 0.282 39 D C 0.030 176.315 176.300 -0.026 0.000 1.201 39 D CA -0.613 53.375 54.000 -0.020 0.000 0.735 39 D CB 1.005 41.797 40.800 -0.013 0.000 1.257 39 D HN -0.855 7.500 8.370 -0.024 0.000 0.428 40 G N -0.388 108.397 108.800 -0.026 0.000 2.896 40 G HA2 -0.596 3.443 3.960 -0.039 0.000 0.412 40 G HA3 -0.596 3.408 3.960 -0.031 -0.062 0.412 40 G C 0.629 175.502 174.900 -0.044 0.000 0.986 40 G CA 2.542 47.622 45.100 -0.035 0.000 0.812 40 G HN 0.549 8.826 8.290 -0.021 0.000 0.907 41 E N 4.744 124.918 120.200 -0.043 0.000 2.049 41 E HA -0.522 3.792 4.350 -0.059 0.000 0.198 41 E C 2.339 178.912 176.600 -0.044 0.000 1.007 41 E CA 2.837 59.208 56.400 -0.048 0.000 0.809 41 E CB -1.131 28.544 29.700 -0.041 0.000 0.749 41 E HN 0.358 8.695 8.360 -0.038 0.000 0.450 42 Q N -0.830 118.949 119.800 -0.035 0.000 2.315 42 Q HA -0.290 4.032 4.340 -0.030 0.000 0.213 42 Q C 2.447 178.426 176.000 -0.036 0.000 0.994 42 Q CA 2.752 58.536 55.803 -0.031 0.000 0.906 42 Q CB -0.366 28.357 28.738 -0.025 0.000 0.918 42 Q HN 0.057 8.308 8.270 -0.031 0.000 0.427 43 G N -3.118 105.657 108.800 -0.041 0.000 2.727 43 G HA2 0.026 3.961 3.960 -0.042 0.000 0.203 43 G HA3 0.026 3.962 3.960 -0.040 0.000 0.203 43 G C 0.523 175.389 174.900 -0.056 0.000 1.117 43 G CA 0.521 45.594 45.100 -0.044 0.000 0.817 43 G HN -0.019 8.077 8.290 -0.041 0.170 0.553 44 M N 2.249 121.811 119.600 -0.063 0.000 2.065 44 M HA -0.283 4.149 4.480 -0.079 0.000 0.259 44 M C 1.493 177.728 176.300 -0.108 0.000 1.069 44 M CA 2.267 57.516 55.300 -0.085 0.000 1.110 44 M CB -0.401 32.143 32.600 -0.093 0.000 1.328 44 M HN 0.630 8.703 8.290 -0.057 0.183 0.405 45 K N -1.523 118.825 120.400 -0.087 0.000 2.103 45 K HA -0.361 3.900 4.320 -0.098 0.000 0.207 45 K C 2.492 179.037 176.600 -0.092 0.000 1.048 45 K CA 3.222 59.458 56.287 -0.086 0.000 0.930 45 K CB -0.825 31.639 32.500 -0.060 0.000 0.716 45 K HN 0.172 8.247 8.250 -0.071 0.132 0.444 46 I N 0.529 121.052 120.570 -0.077 0.000 2.208 46 I HA -0.365 3.772 4.170 -0.055 0.000 0.245 46 I C 1.972 178.034 176.117 -0.092 0.000 1.097 46 I CA 2.805 64.065 61.300 -0.067 0.000 1.363 46 I CB -0.631 37.340 38.000 -0.049 0.000 1.051 46 I HN -0.634 7.432 8.210 -0.068 0.103 0.413 47 M N -1.648 117.875 119.600 -0.129 0.000 2.229 47 M HA -0.341 4.084 4.480 -0.091 0.000 0.264 47 M C 1.723 177.727 176.300 -0.493 0.000 1.063 47 M CA 1.688 56.866 55.300 -0.204 0.000 1.114 47 M CB -0.959 31.545 32.600 -0.159 0.000 1.387 47 M HN -0.361 7.771 8.290 -0.114 0.089 0.420 48 A N -1.669 120.914 122.820 -0.395 0.000 1.877 48 A HA -0.315 3.640 4.320 -0.608 0.000 0.216 48 A C 2.161 179.642 177.584 -0.172 0.000 1.186 48 A CA 2.449 54.271 52.037 -0.359 0.000 0.620 48 A CB -0.464 18.424 19.000 -0.187 0.000 0.822 48 A HN -0.200 7.674 8.150 -0.259 0.121 0.443 49 Q N -1.783 117.954 119.800 -0.105 0.000 1.965 49 Q HA -0.181 4.144 4.340 -0.024 0.000 0.200 49 Q C 1.208 177.205 176.000 -0.004 0.000 0.981 49 Q CA 1.885 57.664 55.803 -0.039 0.000 0.834 49 Q CB 0.589 29.308 28.738 -0.033 0.000 0.900 49 Q HN -0.137 8.066 8.270 -0.112 0.000 0.426 50 N N -0.369 118.327 118.700 -0.006 0.000 2.366 50 N HA 0.280 5.044 4.740 0.041 0.000 0.277 50 N C -2.069 173.518 175.510 0.129 0.000 1.275 50 N CA -1.861 51.213 53.050 0.040 0.000 0.964 50 N CB -1.254 37.249 38.487 0.026 0.000 1.167 50 N HN -0.222 8.138 8.380 -0.033 0.000 0.568 51 P HA 0.048 4.655 4.420 0.312 0.000 0.275 51 P C -1.763 175.720 177.300 0.305 0.000 1.227 51 P CA 0.199 63.434 63.100 0.225 0.000 0.781 51 P CB 0.656 32.416 31.700 0.100 0.000 0.906 52 H N -1.167 117.948 119.070 0.074 0.000 2.851 52 H HA 0.292 4.899 4.556 0.085 0.000 0.372 52 H C -2.908 172.520 175.328 0.167 0.000 1.158 52 H CA -1.538 54.569 56.048 0.098 0.000 1.159 52 H CB 1.513 31.326 29.762 0.086 0.000 1.757 52 H HN -0.149 8.214 8.280 0.137 0.000 0.546 53 H N -0.595 118.506 119.070 0.052 0.000 2.636 53 H HA 0.180 4.690 4.556 -0.078 0.000 0.202 53 H C -2.039 173.301 175.328 0.020 0.000 0.870 53 H CA 0.795 56.836 56.048 -0.011 0.000 0.943 53 H CB 4.722 34.479 29.762 -0.008 0.000 1.259 53 H HN 0.501 8.850 8.280 0.243 0.077 0.440 54 L N -0.419 120.865 121.223 0.101 0.000 2.491 54 L HA 0.344 4.657 4.340 -0.045 0.000 0.267 54 L C -2.792 174.133 176.870 0.092 0.000 0.971 54 L CA -0.132 54.739 54.840 0.051 0.000 0.857 54 L CB 3.064 45.190 42.059 0.112 0.000 1.226 54 L HN 0.307 8.536 8.230 0.171 0.103 0.408 55 V N 7.966 127.951 119.914 0.118 0.000 2.481 55 V HA 0.174 4.356 4.120 0.103 0.000 0.286 55 V C -1.523 174.625 176.094 0.090 0.000 1.042 55 V CA -0.035 62.352 62.300 0.146 0.000 0.928 55 V CB 1.992 33.982 31.823 0.278 0.000 0.986 55 V HN 1.022 9.143 8.190 0.100 0.129 0.462 56 I N 2.459 123.052 120.570 0.038 0.000 2.512 56 I HA 0.664 4.970 4.170 -0.011 -0.143 0.287 56 I C -2.219 173.881 176.117 -0.028 0.000 1.069 56 I CA -2.232 59.065 61.300 -0.004 0.000 1.056 56 I CB 0.930 38.926 38.000 -0.007 0.000 1.229 56 I HN 1.147 9.261 8.210 0.026 0.112 0.429 57 S N 4.487 120.154 115.700 -0.056 0.000 2.794 57 S HA 0.765 5.347 4.470 -0.048 -0.141 0.299 57 S C -1.403 173.138 174.600 -0.099 0.000 1.179 57 S CA -2.258 55.905 58.200 -0.061 0.000 0.838 57 S CB 2.130 65.302 63.200 -0.046 0.000 1.206 57 S HN 0.882 9.144 8.310 -0.079 0.000 0.523 58 D N -0.303 120.059 120.400 -0.063 0.000 2.387 58 D HA 0.262 4.946 4.640 -0.078 -0.091 0.251 58 D C -0.209 176.079 176.300 -0.020 0.000 1.141 58 D CA -0.765 53.208 54.000 -0.045 0.000 0.987 58 D CB 0.456 41.262 40.800 0.009 0.000 1.116 58 D HN -0.359 7.988 8.370 -0.038 0.000 0.491 59 F N -1.730 118.213 119.950 -0.011 0.000 2.710 59 F HA -0.123 4.401 4.527 -0.005 0.000 0.298 59 F C 0.023 175.817 175.800 -0.009 0.000 1.137 59 F CA 0.589 58.584 58.000 -0.008 0.000 1.444 59 F CB 0.603 39.598 39.000 -0.009 0.000 1.111 59 F HN 0.502 8.852 8.300 0.185 0.061 0.580 60 N N -2.528 116.278 118.700 0.178 0.000 2.146 60 N HA -0.259 4.533 4.740 0.087 0.000 0.215 60 N C -0.374 175.184 175.510 0.080 0.000 1.313 60 N CA 1.386 54.493 53.050 0.096 0.000 0.877 60 N CB 0.694 39.214 38.487 0.056 0.000 1.076 60 N HN -0.104 8.326 8.380 0.146 0.038 0.437 61 M N -2.054 117.572 119.600 0.045 0.000 3.307 61 M HA 0.402 4.906 4.480 0.039 0.000 0.222 61 M C -2.386 173.923 176.300 0.015 0.000 1.243 61 M CA -2.202 53.116 55.300 0.030 0.000 1.270 61 M CB -0.933 31.678 32.600 0.018 0.000 1.187 61 M HN 0.208 8.519 8.290 0.035 0.000 0.598 62 P HA 0.117 4.537 4.420 0.000 0.000 0.323 62 P C 0.309 177.604 177.300 -0.009 0.000 1.319 62 P CA -1.399 61.700 63.100 -0.001 0.000 0.741 62 P CB 1.098 32.795 31.700 -0.004 0.000 1.545 63 K N -1.792 118.598 120.400 -0.016 0.000 2.147 63 K HA -0.230 4.080 4.320 -0.018 0.000 0.205 63 K C -0.618 175.964 176.600 -0.030 0.000 1.049 63 K CA 2.159 58.433 56.287 -0.022 0.000 0.936 63 K CB 0.320 32.805 32.500 -0.025 0.000 0.722 63 K HN 0.412 8.652 8.250 -0.017 0.000 0.446 64 M N -3.431 116.148 119.600 -0.036 0.000 2.255 64 M HA 0.170 4.621 4.480 -0.048 0.000 0.275 64 M C -2.098 174.171 176.300 -0.051 0.000 1.050 64 M CA -0.222 55.047 55.300 -0.052 0.000 0.978 64 M CB 3.209 35.765 32.600 -0.074 0.000 1.761 64 M HN -0.580 7.678 8.290 -0.032 0.013 0.479 65 D N 0.887 121.260 120.400 -0.043 0.000 2.533 65 D HA 0.237 4.858 4.640 -0.032 0.000 0.247 65 D C 1.532 177.804 176.300 -0.048 0.000 1.056 65 D CA -2.318 51.668 54.000 -0.023 0.000 1.054 65 D CB 3.342 44.163 40.800 0.035 0.000 1.400 65 D HN -0.419 7.927 8.370 -0.041 0.000 0.533 66 G N 0.453 109.244 108.800 -0.015 0.000 2.745 66 G HA2 -0.417 3.509 3.960 -0.056 0.000 0.225 66 G HA3 -0.417 3.583 3.960 0.068 0.000 0.225 66 G C 1.326 176.207 174.900 -0.032 0.000 1.108 66 G CA 2.751 47.846 45.100 -0.008 0.000 0.749 66 G HN 0.693 8.990 8.290 0.012 0.000 0.625 67 L N 0.386 121.607 121.223 -0.003 0.000 1.993 67 L HA -0.098 4.242 4.340 0.000 0.000 0.206 67 L C 1.909 178.746 176.870 -0.055 0.000 1.074 67 L CA 2.630 57.463 54.840 -0.011 0.000 0.746 67 L CB -1.512 40.553 42.059 0.010 0.000 0.896 67 L HN -0.473 7.750 8.230 0.024 0.021 0.435 68 G N -2.420 106.345 108.800 -0.058 0.000 2.422 68 G HA2 -0.268 3.657 3.960 -0.059 0.000 0.218 68 G HA3 -0.268 3.654 3.960 -0.063 0.000 0.218 68 G C 2.092 176.913 174.900 -0.132 0.000 1.146 68 G CA 2.156 47.211 45.100 -0.075 0.000 0.769 68 G HN 0.086 8.352 8.290 -0.039 0.000 0.547 69 L N 1.959 123.067 121.223 -0.192 0.000 2.012 69 L HA -0.267 3.908 4.340 -0.275 0.000 0.210 69 L C 1.659 178.261 176.870 -0.447 0.000 1.073 69 L CA 3.285 57.918 54.840 -0.345 0.000 0.748 69 L CB -0.262 41.530 42.059 -0.445 0.000 0.891 69 L HN 0.662 8.645 8.230 -0.159 0.151 0.431 70 L N -1.135 119.862 121.223 -0.376 0.000 1.943 70 L HA -0.588 3.539 4.340 -0.356 0.000 0.215 70 L C 1.599 178.395 176.870 -0.123 0.000 1.074 70 L CA 3.547 58.243 54.840 -0.240 0.000 0.759 70 L CB -0.464 41.556 42.059 -0.065 0.000 0.888 70 L HN -0.542 7.415 8.230 -0.281 0.105 0.433 71 Q N -2.932 116.821 119.800 -0.080 0.000 2.242 71 Q HA -0.509 3.817 4.340 -0.024 0.000 0.211 71 Q C 2.665 178.633 176.000 -0.053 0.000 0.992 71 Q CA 2.846 58.621 55.803 -0.046 0.000 0.889 71 Q CB -0.507 28.209 28.738 -0.037 0.000 0.913 71 Q HN -0.341 7.884 8.270 -0.075 0.000 0.422 72 A N -1.109 121.657 122.820 -0.091 0.000 1.877 72 A HA -0.216 4.070 4.320 -0.057 0.000 0.216 72 A C 2.059 179.612 177.584 -0.052 0.000 1.186 72 A CA 2.999 54.987 52.037 -0.081 0.000 0.620 72 A CB -0.810 18.119 19.000 -0.118 0.000 0.822 72 A HN -0.010 7.843 8.150 -0.129 0.219 0.443 73 V N -2.854 117.019 119.914 -0.068 0.000 2.255 73 V HA -0.365 3.861 4.120 0.052 -0.075 0.247 73 V C 2.112 178.231 176.094 0.042 0.000 1.051 73 V CA 2.996 65.310 62.300 0.023 0.000 1.018 73 V CB -0.162 31.713 31.823 0.087 0.000 0.641 73 V HN -0.047 7.972 8.190 -0.150 0.081 0.445 74 R N -1.957 118.559 120.500 0.027 0.000 2.198 74 R HA -0.335 4.032 4.340 0.045 0.000 0.258 74 R C 1.520 177.834 176.300 0.024 0.000 1.173 74 R CA 1.880 57.998 56.100 0.030 0.000 0.991 74 R CB -1.605 28.705 30.300 0.017 0.000 0.879 74 R HN -0.011 8.264 8.270 0.008 0.000 0.460 75 A N -2.278 120.551 122.820 0.015 0.000 1.878 75 A HA -0.044 4.284 4.320 0.014 0.000 0.213 75 A C 0.351 177.951 177.584 0.026 0.000 1.192 75 A CA 1.029 53.075 52.037 0.014 0.000 0.619 75 A CB 0.664 19.665 19.000 0.002 0.000 0.837 75 A HN -0.354 7.642 8.150 0.006 0.157 0.446 76 N N -1.556 117.166 118.700 0.037 0.000 2.425 76 N HA 0.394 5.163 4.740 0.049 0.000 0.268 76 N C -1.972 173.590 175.510 0.088 0.000 0.991 76 N CA -3.066 50.020 53.050 0.060 0.000 0.931 76 N CB 1.057 39.585 38.487 0.069 0.000 1.130 76 N HN -0.542 7.792 8.380 0.030 0.064 0.493 77 P HA -0.057 4.406 4.420 0.071 0.000 0.231 77 P C 0.251 177.598 177.300 0.078 0.000 1.168 77 P CA 1.352 64.493 63.100 0.069 0.000 0.779 77 P CB 0.534 32.261 31.700 0.046 0.000 0.844 78 A N -1.838 121.051 122.820 0.116 0.000 1.877 78 A HA -0.194 4.132 4.320 0.010 0.000 0.216 78 A C 1.332 178.956 177.584 0.066 0.000 1.186 78 A CA 2.873 54.974 52.037 0.108 0.000 0.620 78 A CB -1.181 17.984 19.000 0.276 0.000 0.822 78 A HN 0.083 8.271 8.150 0.127 0.038 0.443 79 T N -2.999 111.828 114.554 0.456 0.000 3.054 79 T HA -0.084 4.507 4.350 0.401 0.000 0.259 79 T C 1.896 176.794 174.700 0.331 0.000 1.092 79 T CA 1.918 64.323 62.100 0.508 0.000 1.121 79 T CB 0.245 69.402 68.868 0.481 0.000 0.912 79 T HN -0.429 8.046 8.240 0.392 0.000 0.489 80 K N 2.431 122.960 120.400 0.216 0.000 2.360 80 K HA -0.223 4.264 4.320 0.278 0.000 0.201 80 K C 0.728 177.392 176.600 0.107 0.000 1.046 80 K CA 2.178 58.576 56.287 0.184 0.000 0.945 80 K CB -0.794 31.773 32.500 0.113 0.000 0.750 80 K HN -0.316 7.949 8.250 0.180 0.092 0.464 81 K N -5.637 114.788 120.400 0.043 0.000 2.367 81 K HA 0.059 4.508 4.320 -0.036 -0.150 0.194 81 K C -0.088 176.438 176.600 -0.124 0.000 1.027 81 K CA -0.505 55.759 56.287 -0.038 0.000 1.075 81 K CB 0.509 32.987 32.500 -0.036 0.000 0.845 81 K HN -0.690 7.546 8.250 0.045 0.042 0.529 82 A N 0.035 122.807 122.820 -0.081 0.000 2.282 82 A HA 0.096 4.333 4.320 -0.298 -0.096 0.319 82 A C -1.770 175.526 177.584 -0.480 0.000 1.121 82 A CA -1.323 50.614 52.037 -0.167 0.000 0.836 82 A CB 2.370 21.397 19.000 0.046 0.000 1.146 82 A HN -0.113 7.845 8.150 0.064 0.230 0.494 83 A N -0.638 121.826 122.820 -0.594 0.000 2.248 83 A HA 0.597 3.991 4.320 -1.629 -0.051 0.316 83 A C -1.724 175.351 177.584 -0.848 0.000 1.101 83 A CA -1.858 49.574 52.037 -1.009 0.000 0.875 83 A CB 2.634 21.331 19.000 -0.504 0.000 1.207 83 A HN -0.116 7.799 8.150 -0.392 0.000 0.504 84 F N -6.306 113.618 119.950 -0.043 0.000 2.596 84 F HA 0.822 5.491 4.527 -0.040 -0.166 0.311 84 F C -1.309 174.438 175.800 -0.088 0.000 1.116 84 F CA -1.804 56.165 58.000 -0.051 0.000 0.957 84 F CB 3.250 42.226 39.000 -0.040 0.000 1.250 84 F HN 0.908 8.664 8.300 -0.718 0.113 0.444 85 I N 0.716 121.307 120.570 0.034 0.000 2.404 85 I HA 0.762 5.061 4.170 -0.104 -0.191 0.293 85 I C -1.035 174.966 176.117 -0.193 0.000 0.992 85 I CA -1.084 60.162 61.300 -0.090 0.000 1.149 85 I CB 2.484 40.426 38.000 -0.096 0.000 1.315 85 I HN 1.017 9.145 8.210 0.054 0.115 0.446 86 I N 5.005 125.330 120.570 -0.408 0.000 2.448 86 I HA 0.523 4.534 4.170 -0.554 -0.174 0.281 86 I C -1.121 174.038 176.117 -1.595 0.000 1.027 86 I CA -1.117 59.670 61.300 -0.854 0.000 1.111 86 I CB 0.792 38.333 38.000 -0.765 0.000 1.236 86 I HN 0.298 8.278 8.210 -0.383 0.000 0.452 87 L N 4.149 124.827 121.223 -0.907 0.000 2.283 87 L HA 0.738 4.823 4.340 -0.425 0.000 0.259 87 L C -2.179 174.723 176.870 0.054 0.000 1.027 87 L CA -2.467 52.123 54.840 -0.417 0.000 0.828 87 L CB 3.263 45.208 42.059 -0.190 0.000 1.380 87 L HN -0.209 7.702 8.230 -0.532 0.000 0.425 88 T N -2.473 112.256 114.554 0.291 0.000 2.838 88 T HA 0.257 4.705 4.350 0.162 0.000 0.292 88 T C 0.006 174.743 174.700 0.062 0.000 1.113 88 T CA -2.059 60.172 62.100 0.220 0.000 1.008 88 T CB 2.314 71.361 68.868 0.298 0.000 1.259 88 T HN 0.043 8.438 8.240 0.259 0.000 0.520 89 A N 0.779 123.628 122.820 0.049 0.000 2.131 89 A HA -0.089 4.220 4.320 -0.018 0.000 0.220 89 A C 0.189 177.784 177.584 0.019 0.000 1.158 89 A CA 2.380 54.429 52.037 0.019 0.000 0.665 89 A CB -0.231 18.797 19.000 0.047 0.000 0.795 89 A HN 0.520 8.710 8.150 0.068 0.000 0.460 90 Q N -4.640 115.189 119.800 0.050 0.000 2.418 90 Q HA 0.145 4.630 4.340 0.242 0.000 0.176 90 Q C -0.987 175.048 176.000 0.059 0.000 0.747 90 Q CA -0.019 55.858 55.803 0.123 0.000 0.776 90 Q CB 2.930 31.755 28.738 0.146 0.000 1.118 90 Q HN -0.499 7.755 8.270 0.066 0.056 0.570 91 G N -2.731 106.125 108.800 0.094 0.000 2.341 91 G HA2 -0.026 4.050 3.960 0.193 0.000 0.300 91 G HA3 -0.026 4.005 3.960 0.117 0.000 0.300 91 G C -2.178 172.746 174.900 0.039 0.000 1.706 91 G CA -0.259 44.913 45.100 0.119 0.000 0.916 91 G HN -0.141 8.191 8.290 0.070 0.000 0.716 92 D N 2.737 123.162 120.400 0.040 0.000 2.517 92 D HA 0.273 4.823 4.640 -0.150 0.000 0.263 92 D C -0.106 176.200 176.300 0.009 0.000 1.233 92 D CA -0.285 53.575 54.000 -0.234 0.000 0.849 92 D CB 1.051 41.261 40.800 -0.984 0.000 1.261 92 D HN 0.183 8.784 8.370 0.385 0.000 0.516 93 R N 1.635 122.179 120.500 0.074 0.000 2.096 93 R HA -0.493 3.949 4.340 0.170 0.000 0.235 93 R C 1.576 177.921 176.300 0.075 0.000 1.127 93 R CA 4.464 60.626 56.100 0.105 0.000 0.968 93 R CB 0.064 30.404 30.300 0.065 0.000 0.861 93 R HN 0.260 8.560 8.270 0.049 0.000 0.440 94 A N -1.017 121.811 122.820 0.014 0.000 1.972 94 A HA -0.166 4.165 4.320 0.019 0.000 0.219 94 A C 2.181 179.770 177.584 0.009 0.000 1.169 94 A CA 2.589 54.627 52.037 0.002 0.000 0.635 94 A CB -0.983 18.002 19.000 -0.026 0.000 0.810 94 A HN 0.178 8.314 8.150 -0.014 0.006 0.446 95 L N -1.594 119.607 121.223 -0.036 0.000 2.027 95 L HA -0.258 4.073 4.340 -0.015 0.000 0.206 95 L C 2.259 179.277 176.870 0.247 0.000 1.074 95 L CA 2.840 57.677 54.840 -0.005 0.000 0.745 95 L CB -1.130 40.651 42.059 -0.463 0.000 0.898 95 L HN -0.861 7.173 8.230 -0.117 0.125 0.433 96 V N 0.036 120.183 119.914 0.388 0.000 2.237 96 V HA -0.569 3.722 4.120 0.285 0.000 0.245 96 V C 2.118 178.299 176.094 0.145 0.000 1.046 96 V CA 4.670 67.139 62.300 0.283 0.000 1.007 96 V CB -0.677 31.284 31.823 0.230 0.000 0.638 96 V HN -0.023 8.431 8.190 0.440 0.000 0.445 97 Q N -2.866 116.998 119.800 0.106 0.000 2.248 97 Q HA -0.417 3.954 4.340 0.052 0.000 0.208 97 Q C 2.928 178.964 176.000 0.061 0.000 0.984 97 Q CA 3.451 59.292 55.803 0.063 0.000 0.875 97 Q CB -0.717 28.047 28.738 0.045 0.000 0.910 97 Q HN 0.391 8.627 8.270 0.113 0.102 0.433 98 K N -0.548 119.895 120.400 0.071 0.000 2.025 98 K HA -0.248 4.097 4.320 0.042 0.000 0.207 98 K C 1.957 178.599 176.600 0.069 0.000 1.049 98 K CA 2.944 59.265 56.287 0.058 0.000 0.933 98 K CB -0.274 32.254 32.500 0.047 0.000 0.714 98 K HN -0.365 7.794 8.250 0.088 0.144 0.438 99 A N -0.857 122.022 122.820 0.099 0.000 1.865 99 A HA -0.343 4.028 4.320 0.085 0.000 0.217 99 A C 1.745 179.392 177.584 0.105 0.000 1.191 99 A CA 3.256 55.358 52.037 0.107 0.000 0.623 99 A CB -0.908 18.177 19.000 0.142 0.000 0.826 99 A HN -0.233 7.914 8.150 0.127 0.079 0.444 100 A N -2.466 120.411 122.820 0.095 0.000 1.892 100 A HA -0.328 4.045 4.320 0.088 0.000 0.218 100 A C 2.350 179.967 177.584 0.055 0.000 1.188 100 A CA 2.787 54.866 52.037 0.071 0.000 0.631 100 A CB -0.680 18.343 19.000 0.038 0.000 0.822 100 A HN -0.090 8.116 8.150 0.093 0.000 0.447 101 A N -1.485 121.363 122.820 0.047 0.000 1.902 101 A HA -0.328 4.010 4.320 0.029 0.000 0.217 101 A C 2.234 179.840 177.584 0.037 0.000 1.181 101 A CA 2.453 54.511 52.037 0.035 0.000 0.623 101 A CB -0.330 18.687 19.000 0.029 0.000 0.818 101 A HN -0.288 7.720 8.150 0.049 0.172 0.443 102 L N -3.819 117.430 121.223 0.044 0.000 2.010 102 L HA -0.400 3.958 4.340 0.029 0.000 0.219 102 L C 1.404 178.298 176.870 0.040 0.000 1.077 102 L CA 2.603 57.466 54.840 0.039 0.000 0.773 102 L CB 0.125 42.209 42.059 0.041 0.000 0.892 102 L HN 0.510 8.569 8.230 0.050 0.201 0.436 103 G N -6.872 101.963 108.800 0.057 0.000 3.298 103 G HA2 -0.136 3.855 3.960 0.051 0.000 0.226 103 G HA3 -0.136 3.853 3.960 0.048 0.000 0.226 103 G C -2.383 172.577 174.900 0.101 0.000 1.138 103 G CA -0.328 44.809 45.100 0.061 0.000 1.136 103 G HN -0.482 7.863 8.290 0.073 -0.012 0.618 104 A N -0.849 122.056 122.820 0.141 0.000 2.279 104 A HA 0.386 4.917 4.320 0.351 0.000 0.303 104 A C -0.752 176.919 177.584 0.146 0.000 1.108 104 A CA -1.381 50.824 52.037 0.281 0.000 0.830 104 A CB 1.161 20.413 19.000 0.421 0.000 1.106 104 A HN -0.881 7.338 8.150 0.116 0.000 0.493 105 N N 0.110 118.874 118.700 0.106 0.000 2.135 105 N HA -0.249 4.482 4.740 -0.016 0.000 0.186 105 N C -0.592 174.811 175.510 -0.177 0.000 1.027 105 N CA 2.303 55.308 53.050 -0.075 0.000 0.849 105 N CB 0.942 39.338 38.487 -0.151 0.000 1.002 105 N HN 0.539 9.089 8.380 0.283 0.000 0.425 106 N N -4.112 114.374 118.700 -0.357 0.000 2.777 106 N HA 0.118 4.756 4.740 -0.170 0.000 0.260 106 N C -2.726 172.572 175.510 -0.353 0.000 1.113 106 N CA -0.179 52.691 53.050 -0.299 0.000 0.996 106 N CB 2.893 41.202 38.487 -0.296 0.000 1.584 106 N HN -0.093 7.900 8.380 -0.644 0.000 0.573 107 V N 4.401 124.231 119.914 -0.139 0.000 2.531 107 V HA 0.925 5.246 4.120 -0.082 -0.251 0.301 107 V C -2.243 173.812 176.094 -0.065 0.000 1.034 107 V CA -2.243 60.029 62.300 -0.047 0.000 0.865 107 V CB 1.811 33.703 31.823 0.117 0.000 0.995 107 V HN 0.099 8.238 8.190 -0.086 0.000 0.424 108 L N 7.074 128.240 121.223 -0.095 0.000 2.354 108 L HA 0.401 4.694 4.340 -0.079 0.000 0.269 108 L C -1.249 175.553 176.870 -0.114 0.000 1.005 108 L CA -2.193 52.583 54.840 -0.106 0.000 0.819 108 L CB 3.793 45.757 42.059 -0.160 0.000 1.311 108 L HN 0.021 8.191 8.230 -0.099 0.000 0.423 109 A N 0.500 123.274 122.820 -0.076 0.000 2.261 109 A HA 0.310 4.674 4.320 -0.220 -0.176 0.323 109 A C -0.981 176.559 177.584 -0.074 0.000 1.107 109 A CA -1.926 50.064 52.037 -0.078 0.000 0.883 109 A CB 2.529 21.586 19.000 0.095 0.000 1.251 109 A HN 0.223 8.345 8.150 -0.046 0.000 0.502 110 K N -1.800 118.560 120.400 -0.066 0.000 3.146 110 K HA 0.581 4.864 4.320 -0.061 0.000 0.168 110 K C -2.169 174.391 176.600 -0.066 0.000 1.075 110 K CA -3.948 52.297 56.287 -0.071 0.000 0.843 110 K CB -0.009 32.430 32.500 -0.102 0.000 1.002 110 K HN 0.389 8.610 8.250 -0.049 0.000 0.597 111 P HA 0.211 4.759 4.420 -0.036 -0.150 0.318 111 P C -0.648 176.604 177.300 -0.080 0.000 1.309 111 P CA -1.009 62.086 63.100 -0.009 0.000 0.736 111 P CB 0.529 32.279 31.700 0.083 0.000 1.440 112 F N -4.003 115.970 119.950 0.039 0.000 2.664 112 F HA 0.038 4.582 4.527 0.028 0.000 0.301 112 F C -0.397 175.415 175.800 0.021 0.000 1.126 112 F CA 0.147 58.163 58.000 0.028 0.000 1.373 112 F CB 0.330 39.344 39.000 0.024 0.000 1.042 112 F HN -0.124 8.331 8.300 0.258 0.000 0.535 113 T N 0.338 114.985 114.554 0.156 0.000 2.977 113 T HA 0.252 4.669 4.350 0.111 0.000 0.346 113 T C 0.429 175.165 174.700 0.060 0.000 1.140 113 T CA -2.478 59.683 62.100 0.102 0.000 1.040 113 T CB -0.933 67.984 68.868 0.082 0.000 1.046 113 T HN -0.426 7.789 8.240 0.109 0.090 0.494 114 I N 5.852 126.457 120.570 0.059 0.000 2.399 114 I HA -0.353 3.832 4.170 0.025 0.000 0.254 114 I C 0.916 177.046 176.117 0.021 0.000 1.146 114 I CA 2.734 64.055 61.300 0.035 0.000 1.412 114 I CB -0.381 37.643 38.000 0.040 0.000 1.076 114 I HN 0.574 8.830 8.210 0.077 0.000 0.432 115 E N 0.377 120.592 120.200 0.026 0.000 2.077 115 E HA -0.375 3.982 4.350 0.012 0.000 0.193 115 E C 2.290 178.893 176.600 0.005 0.000 0.989 115 E CA 3.320 59.729 56.400 0.016 0.000 0.800 115 E CB -0.480 29.232 29.700 0.019 0.000 0.746 115 E HN -0.053 8.300 8.360 0.036 0.028 0.452 116 K N -0.298 120.108 120.400 0.011 0.000 2.005 116 K HA -0.163 4.155 4.320 -0.004 0.000 0.206 116 K C 2.243 178.830 176.600 -0.021 0.000 1.044 116 K CA 2.329 58.617 56.287 0.001 0.000 0.942 116 K CB -0.285 32.227 32.500 0.020 0.000 0.727 116 K HN -0.179 7.976 8.250 0.024 0.109 0.439 117 M N 0.945 120.534 119.600 -0.018 0.000 2.073 117 M HA -0.354 4.240 4.480 -0.057 -0.148 0.258 117 M C 1.822 178.085 176.300 -0.062 0.000 1.070 117 M CA 4.101 59.375 55.300 -0.043 0.000 1.103 117 M CB -0.218 32.363 32.600 -0.031 0.000 1.321 117 M HN -0.060 8.230 8.290 -0.000 0.000 0.405 118 K N -1.195 119.184 120.400 -0.034 0.000 1.991 118 K HA -0.375 3.927 4.320 -0.030 0.000 0.212 118 K C 1.758 178.322 176.600 -0.060 0.000 1.049 118 K CA 3.564 59.832 56.287 -0.031 0.000 0.932 118 K CB -0.140 32.360 32.500 0.000 0.000 0.717 118 K HN 0.388 8.499 8.250 -0.014 0.131 0.441 119 A N -1.716 121.078 122.820 -0.045 0.000 1.978 119 A HA -0.263 4.032 4.320 -0.042 0.000 0.220 119 A C 2.003 179.530 177.584 -0.095 0.000 1.170 119 A CA 2.691 54.697 52.037 -0.051 0.000 0.636 119 A CB -0.817 18.166 19.000 -0.029 0.000 0.810 119 A HN -0.278 7.743 8.150 -0.027 0.113 0.448 120 A N -1.016 121.738 122.820 -0.109 0.000 1.851 120 A HA -0.361 3.886 4.320 -0.121 0.000 0.216 120 A C 1.782 179.201 177.584 -0.276 0.000 1.195 120 A CA 3.240 55.187 52.037 -0.150 0.000 0.622 120 A CB -0.460 18.466 19.000 -0.123 0.000 0.831 120 A HN 0.268 8.143 8.150 -0.084 0.225 0.444 121 I N -3.415 116.933 120.570 -0.370 0.000 2.208 121 I HA -0.575 3.008 4.170 -0.979 0.000 0.245 121 I C 1.545 177.171 176.117 -0.819 0.000 1.097 121 I CA 3.714 64.522 61.300 -0.821 0.000 1.363 121 I CB -0.272 37.310 38.000 -0.698 0.000 1.051 121 I HN 0.224 8.277 8.210 -0.262 0.000 0.413 122 E N -0.952 119.057 120.200 -0.318 0.000 2.331 122 E HA -0.409 3.953 4.350 0.020 0.000 0.199 122 E C 2.139 178.682 176.600 -0.095 0.000 1.008 122 E CA 3.073 59.412 56.400 -0.101 0.000 0.843 122 E CB -0.583 29.099 29.700 -0.030 0.000 0.761 122 E HN 0.369 8.424 8.360 -0.222 0.172 0.507 123 A N -0.592 122.124 122.820 -0.174 0.000 1.887 123 A HA -0.103 4.216 4.320 -0.063 -0.037 0.212 123 A C 1.707 179.215 177.584 -0.126 0.000 1.198 123 A CA 2.535 54.502 52.037 -0.117 0.000 0.628 123 A CB -0.024 18.909 19.000 -0.112 0.000 0.847 123 A HN -0.107 7.699 8.150 -0.243 0.199 0.449 124 V N -1.596 118.166 119.914 -0.252 0.000 2.594 124 V HA -0.365 3.868 4.120 -0.139 -0.196 0.253 124 V C 1.573 177.707 176.094 0.067 0.000 1.069 124 V CA 3.224 65.408 62.300 -0.194 0.000 1.082 124 V CB 0.373 31.999 31.823 -0.327 0.000 0.680 124 V HN -0.420 7.486 8.190 -0.372 0.061 0.469 125 F N -2.552 117.376 119.950 -0.035 0.000 2.754 125 F HA 0.163 4.685 4.527 -0.007 0.000 0.297 125 F C 0.458 176.252 175.800 -0.011 0.000 1.122 125 F CA -0.380 57.612 58.000 -0.014 0.000 1.400 125 F CB -0.171 38.827 39.000 -0.003 0.000 1.117 125 F HN 0.428 8.466 8.300 -0.236 0.120 0.587 126 G N -1.835 107.046 108.800 0.135 0.000 2.574 126 G HA2 0.116 4.121 3.960 0.076 0.000 0.158 126 G HA3 0.116 4.165 3.960 0.066 -0.050 0.158 126 G C -1.898 173.016 174.900 0.024 0.000 1.494 126 G CA 0.574 45.717 45.100 0.072 0.000 0.742 126 G HN -0.821 7.315 8.290 0.066 0.194 0.718 127 A N 2.733 125.552 122.820 -0.001 0.000 2.544 127 A HA 0.143 4.458 4.320 -0.009 0.000 0.301 127 A C 0.201 177.763 177.584 -0.037 0.000 1.368 127 A CA 0.056 52.083 52.037 -0.017 0.000 1.045 127 A CB -0.852 18.135 19.000 -0.020 0.000 1.129 127 A HN -0.527 7.620 8.150 -0.004 0.000 0.540 128 L N 2.625 123.829 121.223 -0.033 0.000 1.937 128 L HA -0.244 4.269 4.340 -0.071 -0.216 0.213 128 L C 0.725 177.562 176.870 -0.055 0.000 1.077 128 L CA 1.912 56.721 54.840 -0.052 0.000 0.758 128 L CB -0.060 41.972 42.059 -0.046 0.000 0.888 128 L HN -0.472 7.746 8.230 -0.020 0.000 0.433 129 K N 0.000 120.378 120.400 -0.037 0.000 2.780 129 K HA 0.000 4.301 4.320 -0.032 0.000 0.191 129 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 129 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 129 K HN 0.000 8.233 8.250 -0.029 0.000 0.543