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 2diz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTVL ALTENNFDDT IAEGITFIKF YAPWCGHCKT LAPTWEELSK DATA SEQUENCE KEFPGLAGVK IAEVDcTAER NIcSKYSVRG YPTLLLFRGG KKVSEHSGGR DATA SEQUENCE DLDSLHRFVL SQAKDEL 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.332 118.035 115.700 0.005 0.000 2.550 2 S HA -0.079 4.394 4.470 0.005 0.000 0.285 2 S C -0.043 174.560 174.600 0.006 0.000 1.326 2 S CA -0.096 58.108 58.200 0.005 0.000 1.037 2 S CB 0.751 63.955 63.200 0.006 0.000 0.838 2 S HN 0.073 8.387 8.310 0.005 0.000 0.519 3 S N 0.741 116.444 115.700 0.005 0.000 2.500 3 S HA 0.259 4.733 4.470 0.006 0.000 0.301 3 S C -0.299 174.304 174.600 0.006 0.000 1.092 3 S CA -0.264 57.940 58.200 0.005 0.000 1.030 3 S CB 1.108 64.310 63.200 0.004 0.000 1.031 3 S HN 0.120 8.433 8.310 0.005 0.000 0.483 4 G N 2.609 111.413 108.800 0.007 0.000 3.231 4 G HA2 -0.139 3.825 3.960 0.007 0.000 0.232 4 G HA3 -0.139 3.826 3.960 0.008 0.000 0.232 4 G C -0.750 174.155 174.900 0.010 0.000 2.928 4 G CA -0.325 44.780 45.100 0.008 0.000 0.879 4 G HN -0.008 8.287 8.290 0.007 0.000 0.424 5 S N 0.326 116.031 115.700 0.009 0.000 2.654 5 S HA 0.320 4.798 4.470 0.013 0.000 0.283 5 S C 1.296 175.903 174.600 0.012 0.000 1.180 5 S CA -0.607 57.600 58.200 0.012 0.000 1.021 5 S CB 1.791 64.998 63.200 0.011 0.000 1.018 5 S HN -0.438 7.876 8.310 0.008 0.000 0.532 6 S N 2.547 118.256 115.700 0.016 0.000 2.401 6 S HA -0.337 4.145 4.470 0.021 0.000 0.236 6 S C 1.453 176.059 174.600 0.010 0.000 1.058 6 S CA 2.234 60.445 58.200 0.018 0.000 1.151 6 S CB 0.313 63.529 63.200 0.025 0.000 1.049 6 S HN 0.439 8.760 8.310 0.018 0.000 0.432 7 G N -1.966 106.837 108.800 0.004 0.000 2.267 7 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.257 7 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.257 7 G C -0.418 174.473 174.900 -0.014 0.000 0.998 7 G CA 1.269 46.367 45.100 -0.005 0.000 0.620 7 G HN 0.162 8.457 8.290 0.007 0.000 0.529 8 T N -7.604 106.945 114.554 -0.009 0.000 3.176 8 T HA 0.104 4.433 4.350 -0.036 0.000 0.259 8 T C -1.524 173.163 174.700 -0.020 0.000 0.978 8 T CA -0.643 61.446 62.100 -0.018 0.000 1.050 8 T CB 2.480 71.348 68.868 -0.001 0.000 1.136 8 T HN -0.523 7.598 8.240 0.002 0.121 0.465 9 V N 0.295 120.221 119.914 0.020 0.000 2.950 9 V HA 0.129 4.367 4.120 0.016 -0.108 0.295 9 V C -2.000 174.143 176.094 0.082 0.000 1.297 9 V CA -0.779 61.559 62.300 0.063 0.000 0.962 9 V CB 3.901 35.821 31.823 0.161 0.000 1.081 9 V HN -0.750 7.455 8.190 0.026 0.000 0.432 10 L N 5.015 126.295 121.223 0.095 0.000 2.259 10 L HA 0.237 4.615 4.340 0.063 0.000 0.288 10 L C -0.772 176.158 176.870 0.101 0.000 1.051 10 L CA -1.104 53.784 54.840 0.080 0.000 0.824 10 L CB 1.097 43.190 42.059 0.057 0.000 1.206 10 L HN 0.546 8.735 8.230 0.107 0.104 0.429 11 A N 6.387 129.260 122.820 0.088 0.000 2.671 11 A HA 0.145 4.674 4.320 0.107 -0.144 0.306 11 A C -0.470 177.161 177.584 0.078 0.000 1.473 11 A CA -1.019 51.071 52.037 0.090 0.000 1.155 11 A CB -0.643 18.405 19.000 0.081 0.000 1.123 11 A HN 0.453 8.648 8.150 0.075 0.000 0.545 12 L N 3.853 125.128 121.223 0.087 0.000 2.453 12 L HA 0.068 4.457 4.340 0.081 0.000 0.261 12 L C -0.282 176.674 176.870 0.142 0.000 1.179 12 L CA -0.273 54.631 54.840 0.107 0.000 0.813 12 L CB 1.075 43.197 42.059 0.104 0.000 1.110 12 L HN -0.713 7.570 8.230 0.089 0.000 0.466 13 T N -4.984 109.660 114.554 0.150 0.000 2.907 13 T HA 0.160 4.570 4.350 0.100 0.000 0.290 13 T C 0.456 175.245 174.700 0.147 0.000 1.066 13 T CA -2.563 59.608 62.100 0.119 0.000 1.012 13 T CB 2.973 71.884 68.868 0.072 0.000 1.184 13 T HN -0.277 8.049 8.240 0.142 0.000 0.522 14 E N -1.555 118.685 120.200 0.066 0.000 2.401 14 E HA -0.261 4.095 4.350 0.010 0.000 0.199 14 E C 0.296 176.939 176.600 0.072 0.000 1.023 14 E CA 2.520 58.940 56.400 0.034 0.000 0.859 14 E CB -0.553 29.136 29.700 -0.018 0.000 0.780 14 E HN 0.395 8.778 8.360 0.038 0.000 0.523 15 N N -2.901 115.845 118.700 0.077 0.000 2.402 15 N HA 0.014 4.787 4.740 0.055 0.000 0.174 15 N C -0.211 175.347 175.510 0.079 0.000 1.027 15 N CA 1.628 54.717 53.050 0.065 0.000 0.891 15 N CB 1.889 40.403 38.487 0.045 0.000 1.016 15 N HN -0.617 7.723 8.380 0.077 0.087 0.439 16 N N -3.700 115.060 118.700 0.100 0.000 2.517 16 N HA 0.220 5.000 4.740 0.066 0.000 0.285 16 N C -1.218 174.356 175.510 0.106 0.000 1.528 16 N CA -0.441 52.658 53.050 0.082 0.000 0.892 16 N CB 1.289 39.807 38.487 0.051 0.000 1.356 16 N HN -0.648 7.696 8.380 0.112 0.104 0.495 17 F N 2.259 122.206 119.950 -0.004 0.000 2.374 17 F HA -0.122 4.390 4.527 -0.025 0.000 0.291 17 F C -0.638 175.136 175.800 -0.043 0.000 1.084 17 F CA 3.555 61.545 58.000 -0.018 0.000 1.413 17 F CB 0.737 39.741 39.000 0.007 0.000 1.099 17 F HN -0.323 8.143 8.300 0.277 0.000 0.534 18 D N -1.648 118.835 120.400 0.138 0.000 2.162 18 D HA -0.281 4.265 4.640 -0.156 0.000 0.205 18 D C 1.182 177.446 176.300 -0.060 0.000 0.964 18 D CA 2.680 56.687 54.000 0.011 0.000 0.847 18 D CB -0.254 40.633 40.800 0.145 0.000 0.988 18 D HN 0.188 8.722 8.370 0.274 0.000 0.480 19 D N 0.355 120.750 120.400 -0.010 0.000 2.116 19 D HA -0.272 4.365 4.640 -0.005 0.000 0.193 19 D C 1.990 178.262 176.300 -0.046 0.000 0.998 19 D CA 3.540 57.532 54.000 -0.014 0.000 0.836 19 D CB -0.502 40.303 40.800 0.007 0.000 0.951 19 D HN 0.412 8.802 8.370 0.033 0.000 0.449 20 T N 0.754 115.263 114.554 -0.076 0.000 2.569 20 T HA -0.345 3.976 4.350 -0.049 0.000 0.263 20 T C 2.085 176.721 174.700 -0.108 0.000 1.074 20 T CA 4.648 66.696 62.100 -0.087 0.000 1.176 20 T CB -0.050 68.754 68.868 -0.107 0.000 0.863 20 T HN -0.627 7.570 8.240 -0.072 0.000 0.410 21 I N -2.911 117.534 120.570 -0.209 0.000 2.479 21 I HA -0.398 3.714 4.170 -0.096 0.000 0.258 21 I C 0.897 176.977 176.117 -0.062 0.000 1.165 21 I CA 2.749 63.944 61.300 -0.174 0.000 1.422 21 I CB -0.627 37.124 38.000 -0.415 0.000 1.087 21 I HN -0.784 7.231 8.210 -0.324 0.000 0.441 22 A N -1.046 121.737 122.820 -0.061 0.000 1.902 22 A HA -0.297 4.026 4.320 0.005 0.000 0.217 22 A C 0.417 178.000 177.584 -0.001 0.000 1.181 22 A CA 1.908 53.937 52.037 -0.014 0.000 0.623 22 A CB -0.226 18.768 19.000 -0.010 0.000 0.818 22 A HN -0.430 7.502 8.150 -0.092 0.163 0.443 23 E N -1.785 118.408 120.200 -0.011 0.000 2.229 23 E HA -0.008 4.342 4.350 0.000 0.000 0.283 23 E C 0.714 177.311 176.600 -0.004 0.000 1.030 23 E CA -0.806 55.591 56.400 -0.005 0.000 0.836 23 E CB 0.453 30.149 29.700 -0.007 0.000 1.068 23 E HN -0.238 8.005 8.360 -0.024 0.102 0.401 24 G N 3.964 112.763 108.800 -0.003 0.000 2.586 24 G HA2 -0.408 3.545 3.960 -0.012 0.000 0.308 24 G HA3 -0.408 3.540 3.960 -0.020 0.000 0.308 24 G C -1.132 173.765 174.900 -0.006 0.000 1.317 24 G CA 0.120 45.213 45.100 -0.012 0.000 0.922 24 G HN 0.278 8.568 8.290 -0.001 0.000 0.551 25 I N 0.516 121.065 120.570 -0.034 0.000 2.474 25 I HA 0.202 4.598 4.170 0.037 -0.203 0.287 25 I C -0.074 176.043 176.117 -0.000 0.000 1.048 25 I CA 0.565 61.852 61.300 -0.022 0.000 1.383 25 I CB 0.860 38.794 38.000 -0.110 0.000 1.412 25 I HN -0.020 8.152 8.210 -0.063 0.000 0.531 26 T N 9.329 123.946 114.554 0.105 0.000 2.906 26 T HA 0.402 4.979 4.350 0.083 -0.178 0.302 26 T C -1.449 173.448 174.700 0.329 0.000 1.002 26 T CA -0.463 61.719 62.100 0.137 0.000 0.988 26 T CB 1.412 70.309 68.868 0.048 0.000 0.972 26 T HN 0.415 8.757 8.240 0.170 0.000 0.447 27 F N 9.803 129.820 119.950 0.113 0.000 2.390 27 F HA 0.229 4.914 4.527 0.263 0.000 0.361 27 F C -1.966 174.074 175.800 0.400 0.000 1.124 27 F CA -1.605 56.537 58.000 0.236 0.000 1.149 27 F CB 1.016 40.114 39.000 0.163 0.000 1.160 27 F HN 0.952 9.431 8.300 0.298 0.000 0.501 28 I N 6.262 126.891 120.570 0.099 0.000 2.577 28 I HA 0.345 4.806 4.170 0.155 -0.198 0.305 28 I C -1.644 174.167 176.117 -0.510 0.000 0.986 28 I CA -1.352 59.902 61.300 -0.076 0.000 1.189 28 I CB 3.105 40.951 38.000 -0.257 0.000 1.355 28 I HN 0.026 8.308 8.210 0.119 0.000 0.476 29 K N 3.835 123.766 120.400 -0.781 0.000 2.579 29 K HA 0.465 4.377 4.320 -0.908 -0.136 0.250 29 K C -1.459 174.709 176.600 -0.719 0.000 0.952 29 K CA -1.755 53.867 56.287 -1.108 0.000 0.857 29 K CB 2.693 33.815 32.500 -2.296 0.000 1.123 29 K HN -0.165 7.771 8.250 -0.523 0.000 0.433 30 F N 7.180 126.973 119.950 -0.261 0.000 2.375 30 F HA 0.696 5.422 4.527 -0.110 -0.266 0.362 30 F C -0.352 175.428 175.800 -0.034 0.000 1.129 30 F CA -1.161 56.770 58.000 -0.114 0.000 1.154 30 F CB -0.482 38.483 39.000 -0.058 0.000 1.205 30 F HN 0.688 8.930 8.300 -0.096 0.000 0.513 31 Y N 0.854 121.120 120.300 -0.058 0.000 2.659 31 Y HA 0.471 4.987 4.550 -0.056 0.000 0.333 31 Y C -2.915 172.818 175.900 -0.277 0.000 1.064 31 Y CA -3.064 54.945 58.100 -0.151 0.000 1.141 31 Y CB 3.485 41.795 38.460 -0.250 0.000 1.316 31 Y HN 0.152 8.347 8.280 -0.141 0.000 0.509 32 A N -3.153 119.341 122.820 -0.543 0.000 2.393 32 A HA 0.517 4.338 4.320 -0.833 0.000 0.306 32 A C -1.469 175.731 177.584 -0.641 0.000 1.050 32 A CA -3.267 48.181 52.037 -0.982 0.000 0.724 32 A CB 1.458 19.200 19.000 -2.097 0.000 1.248 32 A HN 0.117 8.101 8.150 -0.276 0.000 0.424 33 P HA -0.057 4.404 4.420 0.069 0.000 0.239 33 P C -1.496 175.777 177.300 -0.045 0.000 1.184 33 P CA 0.624 63.684 63.100 -0.066 0.000 0.760 33 P CB 0.209 31.919 31.700 0.015 0.000 0.884 34 W N -7.242 114.027 121.300 -0.051 0.000 3.103 34 W HA 0.155 4.797 4.660 -0.031 0.000 0.325 34 W C -1.040 175.445 176.519 -0.055 0.000 1.170 34 W CA -2.863 54.447 57.345 -0.058 0.000 1.712 34 W CB -0.677 28.731 29.460 -0.087 0.000 1.068 34 W HN -0.874 6.635 8.180 -0.939 0.108 0.592 35 C N 2.710 121.731 119.300 -0.464 0.000 2.466 35 C HA 0.057 4.543 4.460 0.044 0.000 0.379 35 C C 1.051 175.993 174.990 -0.081 0.000 1.251 35 C CA 0.318 59.145 59.018 -0.319 0.000 2.263 35 C CB 1.830 29.134 27.740 -0.727 0.000 2.511 35 C HN -0.441 7.154 8.230 -0.856 0.121 0.573 36 G N 3.226 112.046 108.800 0.033 0.000 2.524 36 G HA2 -0.076 3.890 3.960 0.010 0.000 0.210 36 G HA3 -0.076 3.921 3.960 0.062 0.000 0.210 36 G C 0.963 175.879 174.900 0.027 0.000 1.187 36 G CA 1.089 46.210 45.100 0.035 0.000 0.825 36 G HN 0.514 8.858 8.290 0.091 0.000 0.558 37 H N 3.084 122.147 119.070 -0.012 0.000 2.394 37 H HA -0.231 4.318 4.556 -0.010 0.000 0.297 37 H C 2.005 177.305 175.328 -0.048 0.000 1.113 37 H CA 3.312 59.351 56.048 -0.016 0.000 1.277 37 H CB -0.226 29.540 29.762 0.007 0.000 1.370 37 H HN 0.208 8.604 8.280 0.194 0.000 0.506 38 C N -2.275 117.064 119.300 0.066 0.000 2.411 38 C HA -0.323 4.149 4.460 0.020 0.000 0.279 38 C C 1.340 176.260 174.990 -0.116 0.000 1.288 38 C CA 4.285 63.285 59.018 -0.030 0.000 1.764 38 C CB -0.403 27.289 27.740 -0.081 0.000 1.974 38 C HN 0.054 8.300 8.230 0.058 0.018 0.498 39 K N -1.555 118.780 120.400 -0.109 0.000 2.211 39 K HA -0.291 3.942 4.320 -0.146 0.000 0.204 39 K C 0.993 177.521 176.600 -0.121 0.000 1.047 39 K CA 2.620 58.835 56.287 -0.119 0.000 0.935 39 K CB -0.465 31.985 32.500 -0.083 0.000 0.728 39 K HN 0.089 8.139 8.250 -0.078 0.153 0.452 40 T N -0.298 114.169 114.554 -0.145 0.000 2.904 40 T HA -0.182 4.094 4.350 -0.124 0.000 0.267 40 T C 0.915 175.558 174.700 -0.094 0.000 1.059 40 T CA 2.861 64.870 62.100 -0.152 0.000 1.137 40 T CB 0.397 69.096 68.868 -0.282 0.000 0.879 40 T HN -0.373 7.614 8.240 -0.163 0.155 0.467 41 L N 0.696 121.871 121.223 -0.079 0.000 2.375 41 L HA 0.107 4.453 4.340 0.010 0.000 0.215 41 L C 0.382 177.232 176.870 -0.034 0.000 1.108 41 L CA 0.587 55.411 54.840 -0.027 0.000 0.830 41 L CB -0.484 41.561 42.059 -0.024 0.000 0.959 41 L HN -0.540 7.495 8.230 -0.094 0.138 0.457 42 A N 0.695 123.441 122.820 -0.124 0.000 1.893 42 A HA -0.373 3.787 4.320 -0.267 0.000 0.222 42 A C -0.669 176.893 177.584 -0.036 0.000 1.309 42 A CA 4.993 56.937 52.037 -0.156 0.000 0.681 42 A CB -3.103 15.792 19.000 -0.174 0.000 0.842 42 A HN 0.236 8.165 8.150 -0.146 0.132 0.468 43 P HA -0.004 4.584 4.420 -0.001 -0.168 0.215 43 P C 1.770 179.090 177.300 0.035 0.000 1.157 43 P CA 2.203 65.304 63.100 0.000 0.000 0.859 43 P CB -0.180 31.510 31.700 -0.017 0.000 0.786 44 T N 1.057 115.640 114.554 0.049 0.000 2.597 44 T HA -0.448 3.928 4.350 0.042 0.000 0.267 44 T C 1.459 176.244 174.700 0.142 0.000 1.053 44 T CA 5.649 67.797 62.100 0.080 0.000 1.165 44 T CB -0.345 68.578 68.868 0.093 0.000 0.863 44 T HN -0.477 7.778 8.240 0.026 0.000 0.427 45 W N 0.069 121.352 121.300 -0.028 0.000 2.290 45 W HA -0.538 4.147 4.660 0.042 0.000 0.318 45 W C 1.199 177.725 176.519 0.012 0.000 1.248 45 W CA 3.192 60.535 57.345 -0.003 0.000 1.263 45 W CB 0.115 29.543 29.460 -0.054 0.000 1.147 45 W HN 0.432 8.686 8.180 0.303 0.107 0.494 46 E N -1.913 118.319 120.200 0.054 0.000 2.038 46 E HA -0.421 4.064 4.350 -0.095 -0.192 0.195 46 E C 2.693 179.235 176.600 -0.097 0.000 1.000 46 E CA 3.228 59.598 56.400 -0.049 0.000 0.803 46 E CB -0.295 29.405 29.700 0.000 0.000 0.750 46 E HN -0.750 7.616 8.360 0.148 0.083 0.448 47 E N -1.394 118.770 120.200 -0.061 0.000 2.108 47 E HA -0.385 3.919 4.350 -0.077 0.000 0.203 47 E C 2.433 178.959 176.600 -0.123 0.000 1.022 47 E CA 2.662 59.015 56.400 -0.078 0.000 0.823 47 E CB -0.428 29.240 29.700 -0.054 0.000 0.744 47 E HN -0.577 7.769 8.360 -0.023 0.000 0.456 48 L N -1.721 119.419 121.223 -0.138 0.000 1.990 48 L HA -0.316 3.944 4.340 -0.134 0.000 0.213 48 L C 2.262 179.037 176.870 -0.159 0.000 1.072 48 L CA 3.258 58.004 54.840 -0.156 0.000 0.755 48 L CB -0.209 41.731 42.059 -0.199 0.000 0.889 48 L HN -0.419 7.742 8.230 -0.114 0.001 0.432 49 S N -1.760 113.814 115.700 -0.210 0.000 2.380 49 S HA -0.362 4.053 4.470 -0.091 0.000 0.229 49 S C 1.329 175.882 174.600 -0.078 0.000 1.043 49 S CA 2.991 61.111 58.200 -0.132 0.000 1.038 49 S CB -0.473 62.640 63.200 -0.146 0.000 0.872 49 S HN -0.254 7.804 8.310 -0.297 0.074 0.456 50 K N -1.165 119.173 120.400 -0.104 0.000 2.148 50 K HA -0.133 4.145 4.320 -0.071 0.000 0.204 50 K C 1.064 177.578 176.600 -0.143 0.000 1.050 50 K CA 1.063 57.291 56.287 -0.099 0.000 0.942 50 K CB 0.052 32.493 32.500 -0.098 0.000 0.724 50 K HN -0.680 7.392 8.250 -0.118 0.108 0.446 51 K N -1.120 119.150 120.400 -0.217 0.000 2.402 51 K HA -0.167 3.928 4.320 -0.375 0.000 0.265 51 K C -0.690 175.689 176.600 -0.368 0.000 0.978 51 K CA 0.379 56.442 56.287 -0.374 0.000 0.913 51 K CB 0.258 32.442 32.500 -0.526 0.000 0.954 51 K HN -0.452 7.543 8.250 -0.197 0.136 0.511 52 E N 0.127 120.088 120.200 -0.399 0.000 2.266 52 E HA 0.265 4.519 4.350 -0.161 0.000 0.268 52 E C -1.190 175.222 176.600 -0.313 0.000 0.879 52 E CA -1.286 54.961 56.400 -0.256 0.000 0.762 52 E CB 3.140 32.789 29.700 -0.085 0.000 1.199 52 E HN 0.237 8.350 8.360 -0.411 0.000 0.422 53 F N 1.182 121.177 119.950 0.075 0.000 2.307 53 F HA 0.377 4.913 4.527 0.014 0.000 0.369 53 F C -1.524 174.274 175.800 -0.004 0.000 1.076 53 F CA -3.221 54.787 58.000 0.014 0.000 1.149 53 F CB 0.382 39.358 39.000 -0.041 0.000 1.410 53 F HN 0.408 8.909 8.300 0.335 0.000 0.481 54 P HA 0.078 4.536 4.420 0.063 0.000 0.271 54 P C 0.390 177.721 177.300 0.052 0.000 1.220 54 P CA 0.359 63.498 63.100 0.064 0.000 0.768 54 P CB 0.510 32.230 31.700 0.034 0.000 0.848 55 G N 1.989 110.812 108.800 0.039 0.000 2.267 55 G HA2 -0.258 3.711 3.960 0.015 0.000 0.257 55 G HA3 -0.258 3.710 3.960 0.013 0.000 0.257 55 G C -0.489 174.422 174.900 0.018 0.000 0.998 55 G CA -0.059 45.053 45.100 0.021 0.000 0.620 55 G HN 0.191 8.505 8.290 0.040 0.000 0.529 56 L N 0.403 121.650 121.223 0.039 0.000 2.358 56 L HA 0.233 4.565 4.340 -0.012 0.000 0.268 56 L C -0.225 176.648 176.870 0.005 0.000 1.032 56 L CA -1.422 53.425 54.840 0.011 0.000 0.805 56 L CB 1.044 43.109 42.059 0.010 0.000 1.253 56 L HN -0.709 7.452 8.230 0.074 0.113 0.452 57 A N 0.425 123.224 122.820 -0.035 0.000 2.448 57 A HA -0.032 4.282 4.320 -0.011 0.000 0.239 57 A C 0.559 178.118 177.584 -0.041 0.000 1.080 57 A CA -0.236 51.782 52.037 -0.032 0.000 0.779 57 A CB 0.440 19.415 19.000 -0.042 0.000 1.026 57 A HN -0.008 8.111 8.150 -0.052 0.000 0.499 58 G N -0.504 108.286 108.800 -0.015 0.000 2.577 58 G HA2 -0.114 3.870 3.960 0.039 0.000 0.290 58 G HA3 -0.114 3.851 3.960 0.007 0.000 0.290 58 G C -1.141 173.729 174.900 -0.050 0.000 0.703 58 G CA 0.422 45.522 45.100 -0.001 0.000 2.032 58 G HN 0.268 8.553 8.290 -0.008 0.000 0.508 59 V N 5.655 125.484 119.914 -0.141 0.000 2.585 59 V HA -0.066 4.112 4.120 -0.246 -0.206 0.296 59 V C 0.079 176.108 176.094 -0.107 0.000 1.035 59 V CA 1.394 63.507 62.300 -0.312 0.000 1.084 59 V CB 0.418 31.580 31.823 -1.103 0.000 0.953 59 V HN -0.223 7.891 8.190 -0.106 0.012 0.483 60 K N 7.901 128.267 120.400 -0.058 0.000 2.156 60 K HA 0.256 4.594 4.320 0.030 0.000 0.250 60 K C -1.754 174.872 176.600 0.043 0.000 0.955 60 K CA -1.436 54.857 56.287 0.011 0.000 0.855 60 K CB 2.809 35.315 32.500 0.010 0.000 1.101 60 K HN 0.829 8.926 8.250 -0.069 0.111 0.434 61 I N 1.366 121.954 120.570 0.030 0.000 2.411 61 I HA 0.594 4.989 4.170 0.079 -0.177 0.284 61 I C -1.015 175.143 176.117 0.069 0.000 1.012 61 I CA -2.439 58.856 61.300 -0.007 0.000 1.119 61 I CB 0.558 38.415 38.000 -0.237 0.000 1.261 61 I HN 0.401 8.623 8.210 0.021 0.000 0.448 62 A N 7.416 130.367 122.820 0.219 0.000 2.389 62 A HA 0.590 5.144 4.320 0.201 -0.113 0.293 62 A C -2.223 175.608 177.584 0.412 0.000 1.186 62 A CA -1.983 50.196 52.037 0.236 0.000 0.828 62 A CB 3.636 22.690 19.000 0.090 0.000 1.369 62 A HN 0.714 9.031 8.150 0.280 0.000 0.446 63 E N -2.470 117.860 120.200 0.218 0.000 2.383 63 E HA 0.364 4.757 4.350 -0.103 -0.105 0.275 63 E C -2.209 174.381 176.600 -0.017 0.000 0.918 63 E CA -0.966 55.479 56.400 0.074 0.000 0.764 63 E CB 4.346 34.157 29.700 0.186 0.000 1.252 63 E HN 0.564 8.936 8.360 0.162 0.085 0.449 64 V N 1.258 121.075 119.914 -0.161 0.000 2.733 64 V HA 0.411 4.605 4.120 -0.040 -0.098 0.306 64 V C -1.550 174.425 176.094 -0.197 0.000 1.084 64 V CA -0.885 61.341 62.300 -0.124 0.000 0.905 64 V CB 4.026 35.787 31.823 -0.103 0.000 1.010 64 V HN 0.500 8.530 8.190 -0.267 0.000 0.424 65 D N 5.960 126.217 120.400 -0.239 0.000 2.255 65 D HA 0.439 4.787 4.640 -0.807 -0.193 0.249 65 D C 0.611 176.819 176.300 -0.154 0.000 1.078 65 D CA -0.107 53.639 54.000 -0.423 0.000 0.896 65 D CB 1.460 42.029 40.800 -0.386 0.000 1.194 65 D HN 0.535 9.191 8.370 -0.140 -0.369 0.429 66 c N 1.493 120.008 118.600 -0.142 0.000 2.559 66 c HA 0.227 4.855 4.570 0.096 0.000 0.300 66 c C -0.521 173.614 174.090 0.075 0.000 1.288 66 c CA -0.184 56.179 56.329 0.056 0.000 1.699 66 c CB -1.805 40.832 42.510 0.211 0.000 1.819 66 c HN 0.356 8.391 8.230 -0.324 0.000 0.600 67 T N -4.524 110.034 114.554 0.007 0.000 2.964 67 T HA -0.020 4.384 4.350 0.090 0.000 0.249 67 T C -0.258 174.450 174.700 0.013 0.000 1.000 67 T CA 0.909 63.038 62.100 0.049 0.000 0.992 67 T CB 0.386 69.297 68.868 0.072 0.000 1.087 67 T HN -0.301 7.792 8.240 -0.076 0.101 0.489 68 A N 1.570 124.381 122.820 -0.015 0.000 2.055 68 A HA 0.189 4.507 4.320 -0.004 0.000 0.205 68 A C 0.487 178.064 177.584 -0.011 0.000 1.235 68 A CA 0.955 52.985 52.037 -0.012 0.000 0.822 68 A CB 0.873 19.862 19.000 -0.018 0.000 0.903 68 A HN -0.069 8.056 8.150 -0.042 0.000 0.473 69 E N -1.244 118.948 120.200 -0.013 0.000 2.585 69 E HA 0.289 4.783 4.350 -0.026 -0.160 0.206 69 E C 0.639 177.233 176.600 -0.009 0.000 1.007 69 E CA -1.387 55.002 56.400 -0.017 0.000 1.028 69 E CB -0.314 29.377 29.700 -0.015 0.000 1.087 69 E HN -0.583 7.766 8.360 -0.020 0.000 0.455 70 R N 0.203 120.707 120.500 0.006 0.000 2.159 70 R HA -0.504 3.864 4.340 0.046 0.000 0.249 70 R C 1.281 177.570 176.300 -0.018 0.000 1.136 70 R CA 4.261 60.370 56.100 0.016 0.000 0.951 70 R CB -0.603 29.707 30.300 0.017 0.000 0.876 70 R HN 0.300 8.494 8.270 0.006 0.080 0.440 71 N N -1.190 117.486 118.700 -0.040 0.000 2.122 71 N HA -0.345 4.359 4.740 -0.061 0.000 0.199 71 N C 2.432 177.876 175.510 -0.108 0.000 1.007 71 N CA 3.177 56.185 53.050 -0.070 0.000 0.892 71 N CB -0.561 37.882 38.487 -0.073 0.000 1.050 71 N HN 0.089 8.450 8.380 -0.032 -0.000 0.468 72 I N -0.434 120.060 120.570 -0.127 0.000 2.188 72 I HA -0.433 3.591 4.170 -0.243 0.000 0.237 72 I C 1.387 177.472 176.117 -0.053 0.000 1.073 72 I CA 3.815 65.014 61.300 -0.168 0.000 1.359 72 I CB -0.095 37.717 38.000 -0.312 0.000 1.083 72 I HN 0.088 8.128 8.210 -0.107 0.105 0.412 73 c N 0.170 118.776 118.600 0.009 0.000 2.353 73 c HA -0.507 3.862 4.570 -0.334 0.000 0.272 73 c C 2.778 176.817 174.090 -0.085 0.000 1.165 73 c CA 4.398 60.684 56.329 -0.071 0.000 1.786 73 c CB -2.239 40.315 42.510 0.074 0.000 2.071 73 c HN -0.379 7.887 8.230 0.060 0.000 0.451 74 S N -0.652 115.018 115.700 -0.050 0.000 2.374 74 S HA -0.420 4.027 4.470 -0.039 0.000 0.227 74 S C 1.917 176.450 174.600 -0.111 0.000 1.037 74 S CA 4.111 62.275 58.200 -0.060 0.000 1.024 74 S CB -0.349 62.823 63.200 -0.047 0.000 0.861 74 S HN 0.431 8.616 8.310 -0.027 0.108 0.456 75 K N 0.613 120.909 120.400 -0.174 0.000 2.152 75 K HA -0.286 3.907 4.320 -0.211 0.000 0.206 75 K C 0.500 176.886 176.600 -0.357 0.000 1.048 75 K CA 2.237 58.351 56.287 -0.287 0.000 0.933 75 K CB -0.201 32.053 32.500 -0.411 0.000 0.721 75 K HN -0.240 7.819 8.250 -0.160 0.096 0.447 76 Y N -2.928 117.258 120.300 -0.191 0.000 2.596 76 Y HA 0.033 4.518 4.550 -0.109 0.000 0.316 76 Y C -1.252 174.525 175.900 -0.204 0.000 1.156 76 Y CA -0.576 57.396 58.100 -0.214 0.000 1.300 76 Y CB -0.567 37.631 38.460 -0.435 0.000 1.130 76 Y HN -0.598 7.449 8.280 -0.166 0.134 0.518 77 S N -2.500 113.162 115.700 -0.062 0.000 3.367 77 S HA -0.441 4.045 4.470 -0.065 -0.055 0.375 77 S C -0.750 173.789 174.600 -0.101 0.000 0.962 77 S CA 1.555 59.715 58.200 -0.066 0.000 1.229 77 S CB -2.084 61.087 63.200 -0.047 0.000 0.905 77 S HN -0.143 7.923 8.310 -0.093 0.189 0.482 78 V N 0.457 120.288 119.914 -0.139 0.000 2.381 78 V HA -0.263 3.700 4.120 -0.262 0.000 0.257 78 V C -0.624 175.285 176.094 -0.309 0.000 1.057 78 V CA 1.793 63.949 62.300 -0.240 0.000 1.013 78 V CB -0.735 30.949 31.823 -0.232 0.000 1.069 78 V HN -0.681 7.430 8.190 -0.119 0.008 0.484 79 R N 7.322 127.596 120.500 -0.378 0.000 2.412 79 R HA 0.308 4.516 4.340 -0.221 0.000 0.212 79 R C -0.122 175.871 176.300 -0.512 0.000 0.878 79 R CA -0.486 55.418 56.100 -0.328 0.000 1.022 79 R CB 0.943 31.171 30.300 -0.120 0.000 1.265 79 R HN -0.388 7.690 8.270 -0.320 0.000 0.620 80 G N 1.708 110.209 108.800 -0.499 0.000 2.547 80 G HA2 0.221 4.071 3.960 -0.183 0.000 0.327 80 G HA3 0.221 4.064 3.960 -0.195 0.000 0.327 80 G C -1.861 172.805 174.900 -0.391 0.000 1.118 80 G CA -0.331 44.569 45.100 -0.333 0.000 1.022 80 G HN -0.202 7.839 8.290 -0.416 0.000 0.464 81 Y N 3.754 124.048 120.300 -0.011 0.000 2.376 81 Y HA 0.301 4.893 4.550 -0.059 -0.077 0.325 81 Y C -0.964 174.881 175.900 -0.093 0.000 1.199 81 Y CA -3.778 54.283 58.100 -0.065 0.000 1.206 81 Y CB 0.210 38.590 38.460 -0.133 0.000 1.229 81 Y HN -0.404 7.940 8.280 0.106 0.000 0.480 82 P HA -0.022 4.485 4.420 0.144 0.000 0.273 82 P C -1.693 175.589 177.300 -0.029 0.000 1.250 82 P CA -0.434 62.697 63.100 0.052 0.000 0.793 82 P CB 1.486 33.178 31.700 -0.014 0.000 1.011 83 T N -0.468 114.067 114.554 -0.031 0.000 2.921 83 T HA 0.261 4.558 4.350 -0.088 0.000 0.297 83 T C -1.696 172.960 174.700 -0.074 0.000 1.013 83 T CA -0.057 62.014 62.100 -0.049 0.000 0.990 83 T CB 2.776 71.624 68.868 -0.032 0.000 1.023 83 T HN -0.161 8.077 8.240 -0.004 0.000 0.447 84 L N 4.402 125.544 121.223 -0.134 0.000 2.341 84 L HA 0.759 4.989 4.340 -0.409 -0.135 0.267 84 L C -1.821 174.948 176.870 -0.167 0.000 1.009 84 L CA -1.226 53.441 54.840 -0.287 0.000 0.819 84 L CB 2.763 44.611 42.059 -0.353 0.000 1.323 84 L HN 0.526 8.693 8.230 -0.105 0.000 0.425 85 L N -1.638 119.420 121.223 -0.275 0.000 2.526 85 L HA 0.410 4.684 4.340 -0.110 0.000 0.263 85 L C -2.283 174.403 176.870 -0.306 0.000 0.943 85 L CA -0.740 53.975 54.840 -0.209 0.000 0.859 85 L CB 4.677 46.653 42.059 -0.138 0.000 1.313 85 L HN -0.059 7.857 8.230 -0.523 0.000 0.406 86 L N 1.643 122.775 121.223 -0.152 0.000 2.343 86 L HA 0.413 5.045 4.340 0.487 0.000 0.275 86 L C -2.077 174.467 176.870 -0.543 0.000 1.056 86 L CA -1.087 53.804 54.840 0.085 0.000 0.804 86 L CB 3.289 45.595 42.059 0.412 0.000 1.203 86 L HN -0.111 8.080 8.230 -0.065 0.000 0.440 87 F N 2.409 122.478 119.950 0.198 0.000 2.585 87 F HA 0.400 5.170 4.527 0.126 -0.168 0.319 87 F C -1.636 174.203 175.800 0.065 0.000 1.165 87 F CA -0.848 57.220 58.000 0.113 0.000 0.949 87 F CB 3.487 42.528 39.000 0.068 0.000 1.218 87 F HN -0.283 8.207 8.300 0.315 0.000 0.453 88 R N 3.308 123.922 120.500 0.191 0.000 2.468 88 R HA 0.310 4.703 4.340 0.090 0.000 0.302 88 R C 0.020 176.374 176.300 0.090 0.000 1.041 88 R CA -0.775 55.385 56.100 0.100 0.000 0.899 88 R CB 1.743 32.067 30.300 0.040 0.000 1.167 88 R HN -0.044 8.339 8.270 0.188 0.000 0.483 89 G N 7.139 115.984 108.800 0.075 0.000 2.213 89 G HA2 -0.247 3.737 3.960 0.040 0.000 0.236 89 G HA3 -0.247 3.747 3.960 0.056 0.000 0.236 89 G C -0.380 174.562 174.900 0.070 0.000 0.991 89 G CA 0.113 45.248 45.100 0.059 0.000 0.629 89 G HN 0.438 8.769 8.290 0.068 0.000 0.517 90 G N -2.221 106.642 108.800 0.106 0.000 2.227 90 G HA2 -0.265 3.730 3.960 0.059 0.000 0.168 90 G HA3 -0.265 3.738 3.960 0.072 0.000 0.168 90 G C -1.131 173.871 174.900 0.171 0.000 1.006 90 G CA -0.220 44.939 45.100 0.098 0.000 0.684 90 G HN 0.102 8.396 8.290 0.143 0.081 0.489 91 K N 0.552 121.097 120.400 0.241 0.000 2.426 91 K HA 0.389 4.921 4.320 0.352 0.000 0.251 91 K C -0.715 176.125 176.600 0.401 0.000 0.941 91 K CA -1.818 54.654 56.287 0.307 0.000 0.808 91 K CB 2.715 35.324 32.500 0.182 0.000 1.265 91 K HN -0.505 7.871 8.250 0.210 0.000 0.432 92 K N 3.082 123.767 120.400 0.473 0.000 2.527 92 K HA -0.090 4.192 4.320 -0.414 -0.210 0.278 92 K C -0.640 175.966 176.600 0.009 0.000 0.981 92 K CA 1.303 57.633 56.287 0.072 0.000 1.009 92 K CB -0.075 32.500 32.500 0.125 0.000 0.895 92 K HN 0.385 8.955 8.250 0.534 0.000 0.493 93 V N 3.548 123.404 119.914 -0.097 0.000 2.735 93 V HA 0.021 4.147 4.120 0.010 0.000 0.234 93 V C 0.262 176.359 176.094 0.006 0.000 1.121 93 V CA 0.719 63.010 62.300 -0.015 0.000 1.160 93 V CB 0.848 32.668 31.823 -0.006 0.000 0.908 93 V HN 0.670 8.587 8.190 -0.275 0.108 0.495 94 S N -1.388 114.342 115.700 0.049 0.000 2.570 94 S HA 0.145 4.663 4.470 0.079 0.000 0.270 94 S C -1.924 172.805 174.600 0.215 0.000 1.149 94 S CA -0.782 57.495 58.200 0.129 0.000 0.837 94 S CB 1.218 64.493 63.200 0.126 0.000 1.124 94 S HN -0.682 7.656 8.310 0.046 0.000 0.465 95 E N 6.378 126.690 120.200 0.187 0.000 2.055 95 E HA 0.118 4.542 4.350 0.123 0.000 0.274 95 E C -0.963 175.784 176.600 0.244 0.000 0.949 95 E CA -1.453 55.044 56.400 0.161 0.000 0.775 95 E CB 0.698 30.451 29.700 0.089 0.000 1.097 95 E HN 0.277 8.729 8.360 0.153 0.000 0.404 96 H N 8.445 127.550 119.070 0.059 0.000 3.191 96 H HA -0.132 4.535 4.556 0.184 0.000 0.261 96 H C -1.101 174.230 175.328 0.005 0.000 1.013 96 H CA 0.061 56.070 56.048 -0.066 0.000 1.457 96 H CB -0.093 29.359 29.762 -0.517 0.000 1.535 96 H HN 0.451 8.846 8.280 0.192 0.000 0.518 97 S N 6.860 122.796 115.700 0.392 0.000 2.128 97 S HA 0.141 4.678 4.470 0.110 0.000 0.157 97 S C -0.870 173.861 174.600 0.218 0.000 1.650 97 S CA -0.675 57.646 58.200 0.203 0.000 1.269 97 S CB -0.349 62.921 63.200 0.116 0.000 1.227 97 S HN -0.195 8.363 8.310 0.413 0.000 0.405 98 G N 1.541 110.513 108.800 0.287 0.000 3.541 98 G HA2 0.039 4.084 3.960 0.142 0.000 0.236 98 G HA3 0.039 4.128 3.960 0.215 0.000 0.236 98 G C -1.632 173.465 174.900 0.327 0.000 3.926 98 G CA 0.662 45.902 45.100 0.233 0.000 0.465 98 G HN -0.489 7.991 8.290 0.316 0.000 0.274 99 G N -0.609 108.311 108.800 0.200 0.000 2.684 99 G HA2 -0.056 4.008 3.960 0.173 0.000 0.107 99 G HA3 -0.056 4.138 3.960 0.390 0.000 0.107 99 G C -1.484 173.434 174.900 0.030 0.000 1.201 99 G CA 0.428 45.644 45.100 0.195 0.000 1.113 99 G HN -0.315 8.022 8.290 0.078 0.000 0.356 100 R N 0.764 121.171 120.500 -0.154 0.000 3.423 100 R HA -0.384 3.866 4.340 -0.151 0.000 0.271 100 R C -2.259 174.068 176.300 0.046 0.000 1.093 100 R CA 1.076 57.121 56.100 -0.092 0.000 0.730 100 R CB -1.975 28.292 30.300 -0.054 0.000 1.190 100 R HN 0.184 8.192 8.270 -0.437 0.000 0.437 101 D N -3.173 117.286 120.400 0.097 0.000 2.738 101 D HA 0.366 5.053 4.640 0.079 0.000 0.237 101 D C 0.362 176.733 176.300 0.118 0.000 1.123 101 D CA -1.398 52.662 54.000 0.100 0.000 0.856 101 D CB 3.177 44.032 40.800 0.092 0.000 1.552 101 D HN 0.025 8.474 8.370 0.132 0.000 0.480 102 L N 3.322 124.594 121.223 0.082 0.000 2.123 102 L HA -0.409 3.972 4.340 0.069 0.000 0.217 102 L C 0.591 177.504 176.870 0.072 0.000 1.081 102 L CA 3.540 58.414 54.840 0.058 0.000 0.772 102 L CB 0.142 42.205 42.059 0.008 0.000 0.890 102 L HN 0.546 8.815 8.230 0.064 0.000 0.437 103 D N -3.158 117.293 120.400 0.085 0.000 2.232 103 D HA -0.171 4.533 4.640 0.107 0.000 0.220 103 D C 1.639 178.042 176.300 0.172 0.000 0.982 103 D CA 3.739 57.805 54.000 0.111 0.000 0.892 103 D CB -0.316 40.531 40.800 0.078 0.000 1.040 103 D HN 0.158 8.548 8.370 0.076 0.025 0.463 104 S N 0.546 116.353 115.700 0.178 0.000 2.423 104 S HA -0.254 4.338 4.470 0.202 0.000 0.238 104 S C 2.137 176.949 174.600 0.354 0.000 1.028 104 S CA 2.832 61.181 58.200 0.248 0.000 1.000 104 S CB -0.669 62.694 63.200 0.272 0.000 0.797 104 S HN 0.093 8.491 8.310 0.146 0.000 0.487 105 L N 0.595 122.008 121.223 0.317 0.000 2.209 105 L HA 0.004 4.586 4.340 0.404 0.000 0.207 105 L C 1.806 178.820 176.870 0.239 0.000 1.094 105 L CA 2.422 57.453 54.840 0.318 0.000 0.790 105 L CB -0.305 41.936 42.059 0.303 0.000 0.932 105 L HN 0.363 8.692 8.230 0.249 0.050 0.447 106 H N 0.925 120.053 119.070 0.097 0.000 2.363 106 H HA -0.233 4.349 4.556 0.044 0.000 0.301 106 H C 2.110 177.485 175.328 0.077 0.000 1.074 106 H CA 4.306 60.373 56.048 0.031 0.000 1.354 106 H CB 0.920 30.635 29.762 -0.078 0.000 1.397 106 H HN 0.169 8.489 8.280 0.271 0.123 0.516 107 R N -1.669 118.861 120.500 0.051 0.000 2.115 107 R HA -0.264 3.994 4.340 -0.138 0.000 0.226 107 R C 1.721 178.009 176.300 -0.020 0.000 1.100 107 R CA 2.342 58.425 56.100 -0.029 0.000 0.980 107 R CB -1.380 28.938 30.300 0.030 0.000 0.875 107 R HN 0.159 8.526 8.270 0.161 0.000 0.445 108 F N 1.511 121.394 119.950 -0.112 0.000 2.065 108 F HA -0.323 4.083 4.527 -0.203 0.000 0.298 108 F C 1.653 177.327 175.800 -0.211 0.000 1.112 108 F CA 3.202 61.081 58.000 -0.202 0.000 1.212 108 F CB 0.064 38.880 39.000 -0.307 0.000 0.975 108 F HN -0.693 7.741 8.300 0.224 0.000 0.476 109 V N -1.722 118.213 119.914 0.036 0.000 2.379 109 V HA -0.463 3.523 4.120 -0.223 0.000 0.245 109 V C 1.895 177.896 176.094 -0.156 0.000 1.044 109 V CA 4.261 66.490 62.300 -0.119 0.000 1.036 109 V CB -0.477 31.278 31.823 -0.113 0.000 0.664 109 V HN -0.773 7.522 8.190 0.175 0.000 0.453 110 L N -2.640 118.524 121.223 -0.098 0.000 2.189 110 L HA -0.421 3.888 4.340 -0.051 0.000 0.214 110 L C 2.336 179.123 176.870 -0.138 0.000 1.097 110 L CA 3.213 57.987 54.840 -0.109 0.000 0.764 110 L CB -0.904 41.051 42.059 -0.173 0.000 0.900 110 L HN -0.476 7.706 8.230 -0.079 0.000 0.436 111 S N -1.921 113.661 115.700 -0.196 0.000 2.387 111 S HA -0.189 4.191 4.470 -0.151 0.000 0.221 111 S C 1.397 175.852 174.600 -0.242 0.000 1.041 111 S CA 1.964 60.040 58.200 -0.208 0.000 0.959 111 S CB 0.432 63.492 63.200 -0.235 0.000 0.843 111 S HN -0.302 7.729 8.310 -0.228 0.142 0.488 112 Q N 0.944 120.530 119.800 -0.356 0.000 1.993 112 Q HA -0.214 3.948 4.340 -0.297 0.000 0.202 112 Q C 1.650 177.532 176.000 -0.197 0.000 0.984 112 Q CA 2.116 57.724 55.803 -0.325 0.000 0.837 112 Q CB 0.186 28.653 28.738 -0.451 0.000 0.902 112 Q HN -0.497 7.498 8.270 -0.459 0.000 0.423 113 A N -2.178 120.533 122.820 -0.181 0.000 1.883 113 A HA -0.294 3.957 4.320 -0.114 0.000 0.217 113 A C 0.224 177.749 177.584 -0.100 0.000 1.186 113 A CA 1.769 53.728 52.037 -0.130 0.000 0.624 113 A CB -0.075 18.839 19.000 -0.144 0.000 0.822 113 A HN -0.031 7.888 8.150 -0.214 0.102 0.444 114 K N -0.506 119.833 120.400 -0.101 0.000 2.401 114 K HA -0.291 3.992 4.320 -0.061 0.000 0.267 114 K C -1.440 175.119 176.600 -0.068 0.000 1.140 114 K CA 0.915 57.156 56.287 -0.077 0.000 1.199 114 K CB -0.659 31.792 32.500 -0.082 0.000 0.822 114 K HN -0.601 7.578 8.250 -0.120 0.000 0.488 115 D N 4.130 124.500 120.400 -0.051 0.000 2.256 115 D HA 0.085 4.697 4.640 -0.046 0.000 0.240 115 D C -0.547 175.732 176.300 -0.034 0.000 1.062 115 D CA -0.322 53.653 54.000 -0.042 0.000 0.832 115 D CB 0.995 41.775 40.800 -0.034 0.000 1.135 115 D HN 0.034 8.377 8.370 -0.045 0.000 0.484 116 E N 3.466 123.646 120.200 -0.032 0.000 2.312 116 E HA 0.370 4.706 4.350 -0.024 0.000 0.267 116 E C -1.179 175.408 176.600 -0.022 0.000 0.894 116 E CA -0.444 55.940 56.400 -0.027 0.000 0.773 116 E CB 0.571 30.254 29.700 -0.029 0.000 1.241 116 E HN 0.284 8.623 8.360 -0.035 0.000 0.432 117 L N 0.000 121.212 121.223 -0.018 0.000 2.949 117 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 117 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 117 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 117 L HN 0.000 8.220 8.230 -0.017 0.000 0.502