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 1z7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKQELDAA LKKAKELASS APVVVFSKTY CGYCNRVKQL LTQVGASYKV DATA SEQUENCE VELDELSDGS QLQSALAHWT GRGTVPNVFI GGKQIGGCDT VVEKHQRNEL DATA SEQUENCE LPLLQDAAAT AKNPAQL 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 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 A N 2.580 125.393 122.820 -0.012 0.000 2.429 2 A HA 0.182 4.495 4.320 -0.013 0.000 0.242 2 A C 1.067 178.638 177.584 -0.022 0.000 1.088 2 A CA -0.372 51.656 52.037 -0.015 0.000 0.784 2 A CB 0.854 19.846 19.000 -0.014 0.000 1.038 2 A HN 0.140 8.284 8.150 -0.011 0.000 0.501 3 S N 1.411 117.095 115.700 -0.027 0.000 3.009 3 S HA -0.105 4.477 4.470 -0.031 -0.130 0.243 3 S C 0.648 175.216 174.600 -0.052 0.000 1.012 3 S CA 0.666 58.846 58.200 -0.035 0.000 1.113 3 S CB -1.531 61.649 63.200 -0.033 0.000 0.827 3 S HN 0.293 8.589 8.310 -0.023 0.000 0.495 4 K N 2.713 123.082 120.400 -0.050 0.000 2.057 4 K HA -0.394 3.872 4.320 -0.089 0.000 0.207 4 K C 1.346 177.900 176.600 -0.077 0.000 1.049 4 K CA 3.501 59.748 56.287 -0.067 0.000 0.931 4 K CB -0.176 32.296 32.500 -0.046 0.000 0.714 4 K HN -0.140 7.971 8.250 -0.038 0.116 0.440 5 Q N -1.748 118.018 119.800 -0.058 0.000 2.172 5 Q HA -0.239 4.064 4.340 -0.062 0.000 0.200 5 Q C 2.259 178.220 176.000 -0.064 0.000 0.964 5 Q CA 3.095 58.864 55.803 -0.057 0.000 0.855 5 Q CB -0.971 27.743 28.738 -0.040 0.000 0.918 5 Q HN 0.404 8.647 8.270 -0.046 0.000 0.444 6 E N 0.412 120.575 120.200 -0.061 0.000 2.072 6 E HA -0.330 3.989 4.350 -0.052 0.000 0.191 6 E C 2.347 178.897 176.600 -0.083 0.000 0.985 6 E CA 3.069 59.434 56.400 -0.059 0.000 0.801 6 E CB -0.843 28.829 29.700 -0.046 0.000 0.750 6 E HN -0.122 8.123 8.360 -0.054 0.082 0.452 7 L N 0.764 121.921 121.223 -0.111 0.000 2.046 7 L HA -0.295 3.960 4.340 -0.143 0.000 0.208 7 L C 1.173 177.919 176.870 -0.206 0.000 1.077 7 L CA 3.477 58.214 54.840 -0.172 0.000 0.747 7 L CB -0.108 41.812 42.059 -0.230 0.000 0.896 7 L HN 0.175 8.345 8.230 -0.101 0.000 0.432 8 D N -1.268 119.026 120.400 -0.176 0.000 2.144 8 D HA -0.372 4.163 4.640 -0.176 0.000 0.199 8 D C 1.663 177.890 176.300 -0.122 0.000 0.984 8 D CA 3.637 57.548 54.000 -0.149 0.000 0.834 8 D CB -0.005 40.732 40.800 -0.104 0.000 0.955 8 D HN 0.192 8.470 8.370 -0.152 0.000 0.465 9 A N -0.947 121.815 122.820 -0.097 0.000 1.898 9 A HA -0.200 4.073 4.320 -0.078 0.000 0.216 9 A C 1.893 179.426 177.584 -0.085 0.000 1.181 9 A CA 3.087 55.077 52.037 -0.079 0.000 0.620 9 A CB -0.761 18.204 19.000 -0.058 0.000 0.819 9 A HN 0.059 8.051 8.150 -0.092 0.103 0.442 10 A N -0.891 121.877 122.820 -0.086 0.000 1.933 10 A HA -0.309 3.977 4.320 -0.056 0.000 0.218 10 A C 1.627 179.146 177.584 -0.109 0.000 1.175 10 A CA 3.035 55.026 52.037 -0.077 0.000 0.628 10 A CB -0.566 18.396 19.000 -0.063 0.000 0.814 10 A HN 0.110 8.206 8.150 -0.089 0.000 0.444 11 L N -0.849 120.284 121.223 -0.150 0.000 2.017 11 L HA -0.358 3.844 4.340 -0.231 0.000 0.208 11 L C 1.398 178.083 176.870 -0.309 0.000 1.073 11 L CA 3.219 57.920 54.840 -0.232 0.000 0.745 11 L CB -0.994 40.947 42.059 -0.196 0.000 0.894 11 L HN 0.356 8.387 8.230 -0.151 0.108 0.432 12 K N -0.870 119.403 120.400 -0.211 0.000 2.032 12 K HA -0.471 3.715 4.320 -0.223 0.000 0.209 12 K C 2.031 178.544 176.600 -0.145 0.000 1.048 12 K CA 3.974 60.154 56.287 -0.180 0.000 0.927 12 K CB -0.174 32.257 32.500 -0.116 0.000 0.712 12 K HN 0.316 8.357 8.250 -0.168 0.108 0.441 13 K N -1.180 119.159 120.400 -0.102 0.000 2.148 13 K HA -0.257 4.040 4.320 -0.039 0.000 0.204 13 K C 2.010 178.593 176.600 -0.030 0.000 1.050 13 K CA 3.043 59.300 56.287 -0.050 0.000 0.942 13 K CB -0.122 32.364 32.500 -0.025 0.000 0.724 13 K HN -0.058 8.133 8.250 -0.099 0.000 0.446 14 A N -0.556 122.213 122.820 -0.085 0.000 1.902 14 A HA -0.277 4.109 4.320 0.110 0.000 0.217 14 A C 2.105 179.664 177.584 -0.040 0.000 1.181 14 A CA 3.370 55.380 52.037 -0.044 0.000 0.623 14 A CB -0.857 18.065 19.000 -0.130 0.000 0.818 14 A HN 0.375 8.257 8.150 -0.134 0.188 0.443 15 K N -1.511 118.698 120.400 -0.317 0.000 2.057 15 K HA -0.382 3.908 4.320 -0.050 0.000 0.207 15 K C 2.016 178.612 176.600 -0.006 0.000 1.049 15 K CA 3.897 60.059 56.287 -0.208 0.000 0.931 15 K CB -0.170 32.131 32.500 -0.332 0.000 0.714 15 K HN 0.061 8.045 8.250 -0.444 0.000 0.440 16 E N 0.353 120.537 120.200 -0.027 0.000 2.038 16 E HA -0.297 4.057 4.350 0.007 0.000 0.195 16 E C 2.688 179.308 176.600 0.033 0.000 1.000 16 E CA 3.163 59.566 56.400 0.004 0.000 0.803 16 E CB -0.119 29.574 29.700 -0.011 0.000 0.750 16 E HN -0.247 8.068 8.360 -0.075 0.000 0.448 17 L N -0.328 120.933 121.223 0.064 0.000 2.012 17 L HA -0.268 4.073 4.340 0.001 0.000 0.210 17 L C 2.851 179.721 176.870 0.000 0.000 1.073 17 L CA 3.006 57.877 54.840 0.052 0.000 0.748 17 L CB -0.032 42.129 42.059 0.170 0.000 0.891 17 L HN 0.431 8.595 8.230 0.073 0.109 0.431 18 A N -3.138 119.753 122.820 0.119 0.000 2.178 18 A HA -0.250 4.003 4.320 -0.112 0.000 0.218 18 A C 1.089 178.732 177.584 0.098 0.000 1.157 18 A CA 2.686 54.754 52.037 0.051 0.000 0.689 18 A CB -0.717 18.331 19.000 0.080 0.000 0.787 18 A HN 0.380 8.568 8.150 0.242 0.108 0.465 19 S N -4.397 111.352 115.700 0.082 0.000 2.603 19 S HA 0.263 4.793 4.470 0.100 0.000 0.232 19 S C 0.206 174.829 174.600 0.040 0.000 1.016 19 S CA 0.514 58.762 58.200 0.079 0.000 0.976 19 S CB 0.888 64.140 63.200 0.086 0.000 0.921 19 S HN -0.343 7.820 8.310 0.069 0.188 0.516 20 S N 2.470 118.178 115.700 0.013 0.000 2.515 20 S HA -0.137 4.335 4.470 0.004 0.000 0.231 20 S C -0.881 173.715 174.600 -0.006 0.000 0.987 20 S CA 1.739 59.937 58.200 -0.003 0.000 0.936 20 S CB 0.316 63.503 63.200 -0.021 0.000 0.766 20 S HN -0.312 7.879 8.310 0.003 0.121 0.528 21 A N -0.610 122.211 122.820 0.003 0.000 2.609 21 A HA 0.457 4.781 4.320 0.007 0.000 0.291 21 A C -2.778 174.829 177.584 0.038 0.000 1.096 21 A CA -2.002 50.041 52.037 0.010 0.000 0.684 21 A CB 0.690 19.687 19.000 -0.006 0.000 1.282 21 A HN -0.800 7.299 8.150 0.011 0.058 0.412 22 P HA -0.065 4.393 4.420 0.063 0.000 0.223 22 P C -1.556 175.793 177.300 0.081 0.000 1.151 22 P CA 1.646 64.782 63.100 0.060 0.000 0.787 22 P CB 0.402 32.132 31.700 0.050 0.000 0.788 23 V N -3.446 116.522 119.914 0.090 0.000 2.888 23 V HA 0.748 5.127 4.120 0.118 -0.189 0.309 23 V C -1.722 174.432 176.094 0.101 0.000 1.114 23 V CA -1.315 61.052 62.300 0.113 0.000 0.940 23 V CB 3.965 35.867 31.823 0.132 0.000 1.021 23 V HN -0.762 7.435 8.190 0.078 0.040 0.426 24 V N 4.225 124.185 119.914 0.078 0.000 2.808 24 V HA 0.479 4.734 4.120 -0.050 -0.165 0.308 24 V C -1.700 174.360 176.094 -0.056 0.000 1.099 24 V CA -1.162 61.100 62.300 -0.064 0.000 0.920 24 V CB 4.060 35.743 31.823 -0.233 0.000 1.014 24 V HN 0.786 9.055 8.190 0.130 0.000 0.425 25 V N 5.092 124.936 119.914 -0.116 0.000 2.327 25 V HA 0.393 4.699 4.120 0.057 -0.152 0.272 25 V C -0.632 175.412 176.094 -0.085 0.000 1.019 25 V CA -1.379 60.903 62.300 -0.029 0.000 0.814 25 V CB 0.821 32.648 31.823 0.007 0.000 1.040 25 V HN 0.615 8.637 8.190 -0.104 0.105 0.440 26 F N 8.316 128.319 119.950 0.088 0.000 2.538 26 F HA 0.155 4.881 4.527 0.044 -0.173 0.371 26 F C -0.018 175.811 175.800 0.049 0.000 1.087 26 F CA 1.565 59.600 58.000 0.060 0.000 1.250 26 F CB 0.138 39.178 39.000 0.065 0.000 1.110 26 F HN 0.693 9.147 8.300 0.256 0.000 0.570 27 S N 0.475 116.288 115.700 0.188 0.000 2.757 27 S HA 0.468 4.987 4.470 0.083 0.000 0.285 27 S C -1.347 173.285 174.600 0.053 0.000 1.196 27 S CA -0.817 57.437 58.200 0.091 0.000 0.856 27 S CB 2.953 66.187 63.200 0.057 0.000 1.212 27 S HN 0.860 9.192 8.310 0.195 0.095 0.516 28 K N -0.023 120.364 120.400 -0.021 0.000 2.433 28 K HA 0.291 4.618 4.320 0.010 0.000 0.252 28 K C -0.531 176.025 176.600 -0.074 0.000 1.015 28 K CA -1.165 55.086 56.287 -0.060 0.000 0.860 28 K CB 3.169 35.569 32.500 -0.166 0.000 1.359 28 K HN -0.190 8.034 8.250 -0.043 0.000 0.452 29 T N -2.155 112.403 114.554 0.007 0.000 3.007 29 T HA -0.179 4.432 4.350 0.070 -0.219 0.270 29 T C 0.223 175.007 174.700 0.141 0.000 1.107 29 T CA 2.634 64.794 62.100 0.101 0.000 1.118 29 T CB -0.213 68.764 68.868 0.181 0.000 0.889 29 T HN 0.365 8.640 8.240 0.059 0.000 0.506 30 Y N -4.552 115.772 120.300 0.041 0.000 2.438 30 Y HA 0.171 4.735 4.550 0.023 0.000 0.274 30 Y C -1.118 174.799 175.900 0.029 0.000 1.085 30 Y CA -2.232 55.886 58.100 0.030 0.000 1.199 30 Y CB -0.359 38.117 38.460 0.025 0.000 1.317 30 Y HN -0.552 7.429 8.280 -0.426 0.043 0.545 31 C N 3.576 122.580 119.300 -0.492 0.000 2.596 31 C HA -0.006 4.359 4.460 -0.159 0.000 0.414 31 C C 1.938 176.878 174.990 -0.083 0.000 1.396 31 C CA -0.128 58.731 59.018 -0.265 0.000 1.698 31 C CB 0.483 28.060 27.740 -0.270 0.000 2.572 31 C HN -0.022 7.662 8.230 -0.909 0.000 0.604 32 G N 2.176 110.920 108.800 -0.092 0.000 2.442 32 G HA2 -0.264 3.639 3.960 -0.095 0.000 0.219 32 G HA3 -0.264 3.543 3.960 -0.254 0.000 0.219 32 G C 0.405 175.193 174.900 -0.187 0.000 1.141 32 G CA 2.430 47.430 45.100 -0.166 0.000 0.763 32 G HN 0.625 8.874 8.290 -0.068 0.000 0.554 33 Y N 0.892 121.171 120.300 -0.034 0.000 2.242 33 Y HA -0.273 4.259 4.550 -0.030 0.000 0.291 33 Y C 2.175 178.046 175.900 -0.048 0.000 1.137 33 Y CA 2.679 60.756 58.100 -0.038 0.000 1.181 33 Y CB -0.162 38.276 38.460 -0.037 0.000 0.989 33 Y HN 0.063 8.238 8.280 -0.162 0.007 0.527 34 C N -1.442 117.909 119.300 0.086 0.000 2.432 34 C HA -0.445 4.037 4.460 0.038 0.000 0.277 34 C C 1.488 176.485 174.990 0.010 0.000 1.249 34 C CA 5.042 64.077 59.018 0.030 0.000 1.725 34 C CB -0.627 27.109 27.740 -0.008 0.000 2.028 34 C HN -0.195 7.967 8.230 0.060 0.105 0.477 35 N N -0.201 118.498 118.700 -0.002 0.000 2.069 35 N HA -0.414 4.332 4.740 0.011 0.000 0.191 35 N C 1.588 177.089 175.510 -0.015 0.000 1.031 35 N CA 3.438 56.485 53.050 -0.004 0.000 0.852 35 N CB -0.002 38.478 38.487 -0.012 0.000 1.018 35 N HN -0.059 8.313 8.380 -0.013 0.000 0.423 36 R N -0.417 120.071 120.500 -0.019 0.000 2.083 36 R HA -0.333 3.988 4.340 -0.032 0.000 0.237 36 R C 2.346 178.622 176.300 -0.040 0.000 1.137 36 R CA 3.426 59.513 56.100 -0.022 0.000 0.951 36 R CB -0.058 30.243 30.300 0.002 0.000 0.851 36 R HN 0.149 8.232 8.270 -0.021 0.175 0.434 37 V N -0.538 119.355 119.914 -0.036 0.000 2.343 37 V HA -0.435 3.621 4.120 -0.108 0.000 0.247 37 V C 1.788 177.767 176.094 -0.190 0.000 1.051 37 V CA 3.976 66.217 62.300 -0.099 0.000 1.036 37 V CB -0.611 31.170 31.823 -0.070 0.000 0.654 37 V HN 0.111 8.303 8.190 0.004 0.000 0.451 38 K N -0.394 119.923 120.400 -0.139 0.000 2.032 38 K HA -0.444 3.640 4.320 -0.393 0.000 0.209 38 K C 2.941 179.491 176.600 -0.082 0.000 1.048 38 K CA 4.306 60.516 56.287 -0.129 0.000 0.927 38 K CB -0.375 32.166 32.500 0.068 0.000 0.712 38 K HN 0.007 8.216 8.250 -0.068 0.000 0.441 39 Q N -1.025 118.747 119.800 -0.046 0.000 2.119 39 Q HA -0.322 4.021 4.340 0.004 0.000 0.201 39 Q C 2.366 178.311 176.000 -0.093 0.000 0.972 39 Q CA 3.265 59.047 55.803 -0.036 0.000 0.847 39 Q CB 0.049 28.771 28.738 -0.026 0.000 0.903 39 Q HN 0.072 8.319 8.270 -0.038 0.000 0.433 40 L N 0.947 122.080 121.223 -0.150 0.000 1.989 40 L HA -0.331 3.850 4.340 -0.265 0.000 0.211 40 L C 1.594 178.308 176.870 -0.260 0.000 1.071 40 L CA 3.429 58.125 54.840 -0.240 0.000 0.749 40 L CB -0.185 41.735 42.059 -0.232 0.000 0.890 40 L HN 0.246 8.215 8.230 -0.133 0.181 0.431 41 L N -2.997 118.066 121.223 -0.267 0.000 2.093 41 L HA -0.322 3.904 4.340 -0.191 0.000 0.208 41 L C 2.131 178.969 176.870 -0.053 0.000 1.085 41 L CA 3.380 58.069 54.840 -0.251 0.000 0.755 41 L CB -0.583 41.116 42.059 -0.599 0.000 0.904 41 L HN 0.077 8.121 8.230 -0.310 0.000 0.435 42 T N 2.016 116.586 114.554 0.027 0.000 2.746 42 T HA -0.428 4.062 4.350 0.235 0.000 0.267 42 T C 2.052 176.778 174.700 0.045 0.000 1.039 42 T CA 4.574 66.754 62.100 0.133 0.000 1.142 42 T CB -0.138 68.814 68.868 0.140 0.000 0.866 42 T HN -0.043 8.165 8.240 -0.054 0.000 0.444 43 Q N -0.112 119.679 119.800 -0.014 0.000 2.119 43 Q HA -0.286 4.058 4.340 0.006 0.000 0.201 43 Q C 2.542 178.541 176.000 -0.002 0.000 0.972 43 Q CA 2.985 58.778 55.803 -0.016 0.000 0.847 43 Q CB 0.110 28.820 28.738 -0.047 0.000 0.903 43 Q HN -0.210 8.031 8.270 -0.048 0.000 0.433 44 V N -8.498 111.403 119.914 -0.022 0.000 2.809 44 V HA -0.177 3.972 4.120 0.047 0.000 0.256 44 V C 0.527 176.642 176.094 0.035 0.000 1.080 44 V CA 1.718 64.031 62.300 0.021 0.000 1.102 44 V CB 0.070 31.906 31.823 0.023 0.000 0.705 44 V HN -0.815 7.330 8.190 -0.075 0.000 0.475 45 G N -2.937 105.889 108.800 0.042 0.000 2.135 45 G HA2 -0.384 3.687 3.960 0.054 0.000 0.183 45 G HA3 -0.384 3.601 3.960 0.042 0.000 0.183 45 G C -1.300 173.644 174.900 0.072 0.000 1.004 45 G CA -0.422 44.710 45.100 0.053 0.000 0.677 45 G HN -0.748 7.414 8.290 0.039 0.151 0.512 46 A N -0.173 122.709 122.820 0.103 0.000 2.366 46 A HA 0.039 4.540 4.320 0.100 -0.121 0.250 46 A C -1.609 176.093 177.584 0.198 0.000 1.099 46 A CA 0.049 52.174 52.037 0.146 0.000 0.794 46 A CB 0.624 19.712 19.000 0.147 0.000 1.056 46 A HN -0.107 8.099 8.150 0.095 0.000 0.499 47 S N 0.322 116.122 115.700 0.166 0.000 2.659 47 S HA 0.390 4.831 4.470 -0.047 0.000 0.312 47 S C -1.788 172.883 174.600 0.119 0.000 1.114 47 S CA -0.629 57.605 58.200 0.057 0.000 1.063 47 S CB 1.541 64.746 63.200 0.009 0.000 0.996 47 S HN -0.367 8.032 8.310 0.147 0.000 0.478 48 Y N -1.290 118.998 120.300 -0.020 0.000 2.544 48 Y HA 0.273 4.959 4.550 -0.025 -0.151 0.342 48 Y C -1.809 174.064 175.900 -0.045 0.000 1.062 48 Y CA -2.242 55.841 58.100 -0.029 0.000 1.023 48 Y CB 2.050 40.494 38.460 -0.026 0.000 1.308 48 Y HN -0.307 7.665 8.280 -0.513 0.000 0.457 49 K N 1.376 121.795 120.400 0.032 0.000 2.126 49 K HA 0.190 4.448 4.320 -0.104 0.000 0.257 49 K C -1.918 174.699 176.600 0.030 0.000 1.007 49 K CA -0.879 55.382 56.287 -0.043 0.000 0.928 49 K CB 1.579 34.032 32.500 -0.079 0.000 1.013 49 K HN 0.640 8.836 8.250 0.084 0.105 0.473 50 V N 2.171 122.073 119.914 -0.019 0.000 2.656 50 V HA 0.418 4.720 4.120 0.020 -0.171 0.307 50 V C -0.538 175.521 176.094 -0.059 0.000 1.051 50 V CA -0.938 61.367 62.300 0.007 0.000 0.893 50 V CB 2.875 34.741 31.823 0.072 0.000 0.999 50 V HN 0.125 8.280 8.190 -0.058 0.000 0.426 51 V N 6.080 125.948 119.914 -0.077 0.000 2.465 51 V HA 0.270 4.376 4.120 -0.024 0.000 0.263 51 V C -1.166 174.966 176.094 0.064 0.000 0.981 51 V CA -1.263 61.009 62.300 -0.046 0.000 0.838 51 V CB 0.782 32.486 31.823 -0.199 0.000 1.068 51 V HN 0.849 8.996 8.190 -0.071 0.000 0.458 52 E N 7.023 127.257 120.200 0.056 0.000 1.985 52 E HA -0.096 4.347 4.350 0.071 -0.050 0.268 52 E C 0.384 177.035 176.600 0.086 0.000 1.219 52 E CA 0.118 56.559 56.400 0.068 0.000 0.942 52 E CB -0.956 28.776 29.700 0.052 0.000 1.045 52 E HN 0.502 8.884 8.360 0.036 0.000 0.413 53 L N 4.419 125.708 121.223 0.109 0.000 2.549 53 L HA -0.301 4.106 4.340 0.111 0.000 0.229 53 L C 1.419 178.338 176.870 0.083 0.000 1.158 53 L CA 2.437 57.341 54.840 0.108 0.000 0.842 53 L CB -0.726 41.405 42.059 0.120 0.000 0.952 53 L HN 0.519 8.729 8.230 0.122 0.093 0.452 54 D N -2.331 118.118 120.400 0.082 0.000 2.317 54 D HA -0.155 4.539 4.640 0.089 0.000 0.211 54 D C 0.747 177.094 176.300 0.078 0.000 0.966 54 D CA 2.510 56.565 54.000 0.091 0.000 0.876 54 D CB 0.281 41.158 40.800 0.128 0.000 0.927 54 D HN -0.033 8.319 8.370 0.078 0.065 0.519 55 E N -2.269 117.972 120.200 0.069 0.000 2.421 55 E HA 0.060 4.442 4.350 0.054 0.000 0.209 55 E C 0.263 176.892 176.600 0.048 0.000 0.871 55 E CA -0.408 56.026 56.400 0.056 0.000 1.064 55 E CB 1.956 31.689 29.700 0.054 0.000 1.075 55 E HN -0.331 7.907 8.360 0.071 0.164 0.513 56 L N 1.507 122.762 121.223 0.054 0.000 2.559 56 L HA -0.059 4.306 4.340 0.041 0.000 0.282 56 L C 1.247 178.142 176.870 0.042 0.000 1.232 56 L CA 0.602 55.472 54.840 0.050 0.000 0.885 56 L CB 0.781 42.882 42.059 0.070 0.000 1.131 56 L HN -0.207 8.061 8.230 0.063 0.000 0.498 57 S N 6.157 121.876 115.700 0.032 0.000 2.440 57 S HA -0.263 4.221 4.470 0.024 0.000 0.238 57 S C -0.286 174.327 174.600 0.023 0.000 1.010 57 S CA 2.322 60.537 58.200 0.024 0.000 0.972 57 S CB 0.095 63.305 63.200 0.018 0.000 0.774 57 S HN 0.430 8.757 8.310 0.030 0.000 0.501 58 D N -0.848 119.568 120.400 0.026 0.000 2.620 58 D HA 0.143 4.794 4.640 0.018 0.000 0.260 58 D C 0.260 176.577 176.300 0.029 0.000 1.367 58 D CA -0.737 53.275 54.000 0.021 0.000 0.805 58 D CB -0.778 40.029 40.800 0.012 0.000 1.096 58 D HN -0.545 7.804 8.370 0.033 0.040 0.488 59 G N 0.122 108.947 108.800 0.042 0.000 2.475 59 G HA2 -0.372 3.628 3.960 0.067 0.000 0.220 59 G HA3 -0.372 3.829 3.960 0.064 -0.202 0.220 59 G C 0.702 175.629 174.900 0.044 0.000 1.125 59 G CA 2.405 47.538 45.100 0.055 0.000 0.755 59 G HN 0.136 8.351 8.290 0.042 0.101 0.565 60 S N 2.213 117.935 115.700 0.036 0.000 2.356 60 S HA -0.446 4.045 4.470 0.036 0.000 0.223 60 S C 2.270 176.881 174.600 0.019 0.000 1.032 60 S CA 3.515 61.733 58.200 0.030 0.000 1.005 60 S CB -0.350 62.867 63.200 0.028 0.000 0.867 60 S HN 0.132 8.464 8.310 0.036 0.000 0.449 61 Q N 1.884 121.690 119.800 0.011 0.000 2.172 61 Q HA -0.227 4.111 4.340 -0.003 0.000 0.200 61 Q C 2.289 178.286 176.000 -0.006 0.000 0.964 61 Q CA 2.641 58.442 55.803 -0.002 0.000 0.855 61 Q CB -0.075 28.656 28.738 -0.011 0.000 0.918 61 Q HN -0.574 7.704 8.270 0.013 0.000 0.444 62 L N 0.696 121.921 121.223 0.002 0.000 2.046 62 L HA -0.330 3.998 4.340 -0.020 0.000 0.208 62 L C 1.833 178.689 176.870 -0.024 0.000 1.077 62 L CA 3.017 57.853 54.840 -0.006 0.000 0.747 62 L CB -0.854 41.222 42.059 0.029 0.000 0.896 62 L HN 0.353 8.523 8.230 0.013 0.068 0.432 63 Q N -1.026 118.772 119.800 -0.004 0.000 2.119 63 Q HA -0.433 3.879 4.340 -0.047 0.000 0.201 63 Q C 2.249 178.257 176.000 0.012 0.000 0.972 63 Q CA 3.838 59.637 55.803 -0.007 0.000 0.847 63 Q CB 0.028 28.777 28.738 0.018 0.000 0.903 63 Q HN 0.665 8.837 8.270 0.015 0.108 0.433 64 S N 0.894 116.606 115.700 0.019 0.000 2.368 64 S HA -0.364 4.131 4.470 0.041 0.000 0.225 64 S C 1.921 176.560 174.600 0.064 0.000 1.030 64 S CA 3.820 62.040 58.200 0.033 0.000 0.999 64 S CB -0.607 62.602 63.200 0.014 0.000 0.844 64 S HN -0.105 8.136 8.310 0.013 0.077 0.459 65 A N 2.618 125.464 122.820 0.043 0.000 1.902 65 A HA -0.285 4.088 4.320 0.089 0.000 0.217 65 A C 1.530 179.253 177.584 0.232 0.000 1.181 65 A CA 2.996 55.089 52.037 0.095 0.000 0.623 65 A CB -0.616 18.384 19.000 0.001 0.000 0.818 65 A HN 0.327 8.377 8.150 0.009 0.105 0.443 66 L N -1.381 119.921 121.223 0.130 0.000 2.012 66 L HA -0.351 4.174 4.340 0.309 0.000 0.210 66 L C 2.520 179.476 176.870 0.143 0.000 1.073 66 L CA 2.775 57.696 54.840 0.134 0.000 0.748 66 L CB -1.411 40.600 42.059 -0.081 0.000 0.891 66 L HN 0.219 8.404 8.230 0.036 0.067 0.431 67 A N -0.601 122.281 122.820 0.103 0.000 1.877 67 A HA -0.332 4.097 4.320 0.042 -0.084 0.216 67 A C 1.803 179.461 177.584 0.124 0.000 1.186 67 A CA 2.976 55.062 52.037 0.082 0.000 0.620 67 A CB -0.702 18.335 19.000 0.062 0.000 0.822 67 A HN 0.388 8.586 8.150 0.079 0.000 0.443 68 H N -0.042 119.077 119.070 0.082 0.000 2.352 68 H HA -0.309 4.287 4.556 0.067 0.000 0.299 68 H C 1.665 177.097 175.328 0.175 0.000 1.097 68 H CA 3.559 59.665 56.048 0.096 0.000 1.311 68 H CB 0.064 29.868 29.762 0.070 0.000 1.377 68 H HN -0.242 8.201 8.280 0.272 0.000 0.504 69 W N 1.025 122.228 121.300 -0.161 0.000 2.443 69 W HA -0.082 4.335 4.660 -0.405 0.000 0.296 69 W C 1.648 178.100 176.519 -0.112 0.000 1.202 69 W CA 1.879 59.112 57.345 -0.187 0.000 1.312 69 W CB 0.495 29.962 29.460 0.012 0.000 1.120 69 W HN 0.354 8.610 8.180 0.422 0.178 0.536 70 T N -5.947 108.587 114.554 -0.033 0.000 3.014 70 T HA 0.073 4.244 4.350 -0.299 0.000 0.250 70 T C 1.435 176.067 174.700 -0.114 0.000 1.060 70 T CA 0.824 62.812 62.100 -0.186 0.000 1.040 70 T CB 2.173 70.914 68.868 -0.211 0.000 0.971 70 T HN -0.171 8.113 8.240 0.074 0.000 0.497 71 G N 2.300 111.066 108.800 -0.058 0.000 2.168 71 G HA2 -0.345 3.647 3.960 -0.023 0.000 0.257 71 G HA3 -0.345 3.583 3.960 -0.053 0.000 0.257 71 G C -1.048 173.825 174.900 -0.044 0.000 0.997 71 G CA 0.986 46.060 45.100 -0.044 0.000 0.708 71 G HN 0.213 8.487 8.290 -0.026 0.000 0.520 72 R N -0.282 120.190 120.500 -0.047 0.000 4.126 72 R HA 0.150 4.462 4.340 -0.046 0.000 0.128 72 R C 0.422 176.703 176.300 -0.032 0.000 0.687 72 R CA -0.085 55.983 56.100 -0.052 0.000 1.049 72 R CB 1.375 31.624 30.300 -0.085 0.000 1.559 72 R HN -0.617 7.589 8.270 -0.043 0.038 0.455 73 G N 1.912 110.696 108.800 -0.027 0.000 2.233 73 G HA2 -0.345 3.609 3.960 -0.009 0.000 0.270 73 G HA3 -0.345 3.619 3.960 0.007 0.000 0.270 73 G C -0.480 174.414 174.900 -0.009 0.000 1.011 73 G CA 0.676 45.772 45.100 -0.008 0.000 0.762 73 G HN 0.232 8.497 8.290 -0.042 0.000 0.511 74 T N -4.035 110.506 114.554 -0.022 0.000 2.748 74 T HA -0.055 4.281 4.350 -0.023 0.000 0.304 74 T C -0.972 173.728 174.700 -0.001 0.000 1.041 74 T CA -0.363 61.721 62.100 -0.027 0.000 1.033 74 T CB 1.173 70.004 68.868 -0.062 0.000 0.995 74 T HN -0.552 7.628 8.240 -0.036 0.039 0.536 75 V N -4.890 115.020 119.914 -0.006 0.000 2.735 75 V HA 0.360 4.518 4.120 0.062 0.000 0.310 75 V C -1.270 174.820 176.094 -0.006 0.000 1.061 75 V CA -4.229 58.085 62.300 0.023 0.000 0.913 75 V CB 0.706 32.547 31.823 0.030 0.000 1.005 75 V HN -0.161 8.011 8.190 -0.031 0.000 0.428 76 P HA 0.107 4.721 4.420 0.091 -0.139 0.272 76 P C -1.614 175.733 177.300 0.078 0.000 1.240 76 P CA -0.691 62.447 63.100 0.064 0.000 0.791 76 P CB 1.575 33.305 31.700 0.050 0.000 0.978 77 N N -0.440 118.367 118.700 0.179 0.000 2.430 77 N HA 0.307 5.246 4.740 0.102 -0.137 0.290 77 N C -1.985 173.750 175.510 0.375 0.000 1.063 77 N CA 0.029 53.222 53.050 0.238 0.000 0.883 77 N CB 3.708 42.382 38.487 0.312 0.000 1.465 77 N HN 0.444 8.864 8.380 0.234 0.100 0.493 78 V N 4.386 124.424 119.914 0.207 0.000 2.555 78 V HA 0.864 5.346 4.120 0.268 -0.202 0.302 78 V C -1.510 174.668 176.094 0.139 0.000 1.038 78 V CA -1.638 60.775 62.300 0.188 0.000 0.887 78 V CB 1.766 33.602 31.823 0.021 0.000 0.991 78 V HN 0.994 9.211 8.190 0.046 0.000 0.434 79 F N 5.841 125.818 119.950 0.045 0.000 2.551 79 F HA 0.759 5.444 4.527 0.011 -0.151 0.316 79 F C -1.088 174.729 175.800 0.028 0.000 1.089 79 F CA -1.638 56.390 58.000 0.046 0.000 0.915 79 F CB 4.486 43.564 39.000 0.130 0.000 1.186 79 F HN 0.632 9.172 8.300 0.399 0.000 0.456 80 I N -0.713 119.954 120.570 0.161 0.000 2.582 80 I HA 0.551 4.969 4.170 0.123 -0.175 0.292 80 I C 0.639 176.828 176.117 0.119 0.000 1.066 80 I CA -1.191 60.175 61.300 0.111 0.000 1.053 80 I CB 3.658 41.688 38.000 0.050 0.000 1.241 80 I HN 0.660 8.934 8.210 0.106 0.000 0.421 81 G N 8.467 117.335 108.800 0.113 0.000 2.321 81 G HA2 -0.439 3.576 3.960 0.092 0.000 0.287 81 G HA3 -0.439 3.571 3.960 0.082 0.000 0.287 81 G C 0.436 175.423 174.900 0.145 0.000 1.018 81 G CA 1.096 46.259 45.100 0.104 0.000 0.855 81 G HN 1.022 9.267 8.290 0.103 0.106 0.507 82 G N -2.837 106.090 108.800 0.213 0.000 2.143 82 G HA2 -0.502 3.845 3.960 0.343 0.000 0.248 82 G HA3 -0.502 3.601 3.960 0.237 0.000 0.248 82 G C -1.155 173.972 174.900 0.378 0.000 0.991 82 G CA -0.110 45.168 45.100 0.297 0.000 0.689 82 G HN 0.304 8.704 8.290 0.218 0.021 0.522 83 K N 0.366 120.940 120.400 0.290 0.000 2.378 83 K HA 0.282 4.696 4.320 0.157 0.000 0.252 83 K C -1.615 174.872 176.600 -0.189 0.000 0.931 83 K CA -1.639 54.714 56.287 0.111 0.000 0.794 83 K CB 2.699 35.217 32.500 0.030 0.000 1.181 83 K HN -0.360 7.876 8.250 0.236 0.156 0.425 84 Q N 5.286 124.655 119.800 -0.717 0.000 2.337 84 Q HA -0.187 2.844 4.340 -2.365 -0.111 0.270 84 Q C -0.576 175.048 176.000 -0.626 0.000 1.002 84 Q CA 1.733 56.706 55.803 -1.384 0.000 0.888 84 Q CB 0.269 28.198 28.738 -1.349 0.000 1.222 84 Q HN 0.566 8.526 8.270 -0.516 0.000 0.400 85 I N 5.355 125.623 120.570 -0.502 0.000 2.685 85 I HA 0.176 4.210 4.170 -0.226 0.000 0.251 85 I C -0.484 175.481 176.117 -0.254 0.000 1.102 85 I CA -0.649 60.489 61.300 -0.270 0.000 1.442 85 I CB 1.191 39.094 38.000 -0.162 0.000 1.194 85 I HN 0.863 8.709 8.210 -0.606 0.000 0.448 86 G N -4.944 103.698 108.800 -0.264 0.000 2.368 86 G HA2 -0.023 3.799 3.960 -0.229 0.000 0.269 86 G HA3 -0.023 3.843 3.960 -0.156 0.000 0.269 86 G C -2.376 172.447 174.900 -0.129 0.000 1.291 86 G CA -0.441 44.541 45.100 -0.196 0.000 0.903 86 G HN -0.788 7.330 8.290 -0.286 0.000 0.483 87 G N -1.872 106.868 108.800 -0.100 0.000 2.583 87 G HA2 0.720 4.806 3.960 -0.040 0.000 0.280 87 G HA3 0.720 4.627 3.960 -0.089 0.000 0.280 87 G C 0.687 175.546 174.900 -0.069 0.000 1.376 87 G CA -1.728 43.328 45.100 -0.074 0.000 1.043 87 G HN -0.501 7.724 8.290 -0.109 0.000 0.538 88 C N -1.110 118.147 119.300 -0.070 0.000 2.393 88 C HA -0.426 4.027 4.460 -0.012 0.000 0.276 88 C C 1.529 176.501 174.990 -0.030 0.000 1.215 88 C CA 3.877 62.875 59.018 -0.033 0.000 1.743 88 C CB -0.484 27.257 27.740 0.002 0.000 2.044 88 C HN 0.263 8.438 8.230 -0.090 0.000 0.464 89 D N 0.151 120.509 120.400 -0.069 0.000 2.144 89 D HA -0.295 4.341 4.640 -0.007 0.000 0.199 89 D C 1.387 177.665 176.300 -0.035 0.000 0.984 89 D CA 3.663 57.637 54.000 -0.044 0.000 0.834 89 D CB -0.285 40.472 40.800 -0.072 0.000 0.955 89 D HN 0.345 8.637 8.370 -0.130 0.000 0.465 90 T N 1.717 116.238 114.554 -0.054 0.000 2.708 90 T HA -0.332 3.989 4.350 -0.049 0.000 0.266 90 T C 1.973 176.651 174.700 -0.036 0.000 1.037 90 T CA 4.274 66.342 62.100 -0.054 0.000 1.146 90 T CB -0.126 68.693 68.868 -0.081 0.000 0.865 90 T HN -0.844 7.259 8.240 -0.071 0.095 0.435 91 V N 0.269 120.162 119.914 -0.035 0.000 2.427 91 V HA -0.323 3.786 4.120 -0.018 0.000 0.248 91 V C 1.429 177.536 176.094 0.021 0.000 1.051 91 V CA 3.755 66.043 62.300 -0.020 0.000 1.048 91 V CB -0.920 30.875 31.823 -0.046 0.000 0.666 91 V HN -0.155 8.008 8.190 -0.045 0.000 0.456 92 V N 1.724 121.652 119.914 0.024 0.000 2.343 92 V HA -0.548 3.631 4.120 0.098 0.000 0.247 92 V C 1.641 177.779 176.094 0.073 0.000 1.051 92 V CA 5.661 68.001 62.300 0.066 0.000 1.036 92 V CB -0.622 31.234 31.823 0.055 0.000 0.654 92 V HN 0.142 8.336 8.190 0.006 0.000 0.451 93 E N 0.232 120.450 120.200 0.030 0.000 2.051 93 E HA -0.503 3.854 4.350 0.011 0.000 0.192 93 E C 2.126 178.731 176.600 0.008 0.000 0.991 93 E CA 3.786 60.192 56.400 0.011 0.000 0.799 93 E CB -0.095 29.600 29.700 -0.008 0.000 0.748 93 E HN 0.159 8.527 8.360 0.014 0.000 0.449 94 K N -2.139 118.269 120.400 0.012 0.000 2.148 94 K HA -0.335 3.979 4.320 -0.010 0.000 0.204 94 K C 2.293 178.915 176.600 0.037 0.000 1.050 94 K CA 3.187 59.479 56.287 0.009 0.000 0.942 94 K CB -0.146 32.353 32.500 -0.001 0.000 0.724 94 K HN -0.028 8.226 8.250 0.007 0.000 0.446 95 H N 1.129 120.184 119.070 -0.026 0.000 2.357 95 H HA -0.290 4.254 4.556 -0.020 0.000 0.301 95 H C 2.797 178.115 175.328 -0.016 0.000 1.082 95 H CA 3.675 59.711 56.048 -0.021 0.000 1.342 95 H CB -0.038 29.711 29.762 -0.022 0.000 1.389 95 H HN 0.217 8.401 8.280 0.150 0.186 0.511 96 Q N -0.422 119.310 119.800 -0.114 0.000 2.124 96 Q HA -0.224 3.968 4.340 -0.246 0.000 0.202 96 Q C 2.309 178.232 176.000 -0.128 0.000 0.977 96 Q CA 2.494 58.208 55.803 -0.148 0.000 0.850 96 Q CB -0.344 28.366 28.738 -0.047 0.000 0.901 96 Q HN 0.036 8.322 8.270 0.026 0.000 0.429 97 R N -3.556 116.895 120.500 -0.082 0.000 2.339 97 R HA -0.073 4.230 4.340 -0.061 0.000 0.199 97 R C -0.282 175.973 176.300 -0.074 0.000 1.018 97 R CA -0.246 55.816 56.100 -0.065 0.000 1.036 97 R CB -0.189 30.087 30.300 -0.040 0.000 0.899 97 R HN -0.177 8.059 8.270 -0.056 0.000 0.473 98 N N -1.329 117.303 118.700 -0.114 0.000 2.714 98 N HA -0.373 4.365 4.740 -0.118 -0.068 0.252 98 N C -1.013 174.474 175.510 -0.039 0.000 1.014 98 N CA 1.196 54.190 53.050 -0.093 0.000 0.735 98 N CB -1.255 37.179 38.487 -0.088 0.000 0.924 98 N HN -0.125 7.942 8.380 -0.166 0.214 0.540 99 E N -2.316 117.870 120.200 -0.024 0.000 2.441 99 E HA 0.017 4.359 4.350 -0.013 0.000 0.212 99 E C 0.446 177.048 176.600 0.003 0.000 0.840 99 E CA 0.031 56.424 56.400 -0.012 0.000 1.143 99 E CB 0.897 30.585 29.700 -0.019 0.000 1.153 99 E HN 0.208 8.552 8.360 -0.028 0.000 0.539 100 L N 1.713 122.950 121.223 0.023 0.000 2.056 100 L HA -0.233 4.115 4.340 0.012 0.000 0.207 100 L C 0.918 177.813 176.870 0.042 0.000 1.078 100 L CA 3.274 58.134 54.840 0.034 0.000 0.749 100 L CB -0.037 42.061 42.059 0.065 0.000 0.901 100 L HN -0.210 7.933 8.230 0.028 0.104 0.433 101 L N -1.396 119.864 121.223 0.062 0.000 2.017 101 L HA -0.236 4.142 4.340 0.064 0.000 0.208 101 L C -1.214 175.676 176.870 0.033 0.000 1.073 101 L CA 5.435 60.311 54.840 0.060 0.000 0.745 101 L CB -2.345 39.759 42.059 0.075 0.000 0.894 101 L HN 0.190 8.462 8.230 0.070 0.000 0.432 102 P HA -0.247 4.182 4.420 0.014 0.000 0.216 102 P C 1.627 178.935 177.300 0.014 0.000 1.150 102 P CA 3.161 66.269 63.100 0.013 0.000 0.843 102 P CB -0.585 31.118 31.700 0.005 0.000 0.787 103 L N -2.896 118.334 121.223 0.013 0.000 2.109 103 L HA -0.134 4.212 4.340 0.010 0.000 0.207 103 L C 1.459 178.341 176.870 0.020 0.000 1.086 103 L CA 2.623 57.470 54.840 0.012 0.000 0.760 103 L CB -0.353 41.708 42.059 0.003 0.000 0.910 103 L HN -0.928 7.201 8.230 0.013 0.108 0.437 104 L N -0.844 120.393 121.223 0.024 0.000 2.046 104 L HA -0.543 3.817 4.340 0.034 0.000 0.208 104 L C 2.221 179.110 176.870 0.032 0.000 1.077 104 L CA 3.428 58.287 54.840 0.031 0.000 0.747 104 L CB -0.771 41.308 42.059 0.033 0.000 0.896 104 L HN 0.275 8.520 8.230 0.024 0.000 0.432 105 Q N -1.158 118.659 119.800 0.028 0.000 2.084 105 Q HA -0.305 4.051 4.340 0.027 0.000 0.202 105 Q C 2.777 178.791 176.000 0.022 0.000 0.978 105 Q CA 3.209 59.027 55.803 0.025 0.000 0.844 105 Q CB -0.430 28.321 28.738 0.021 0.000 0.898 105 Q HN 0.370 8.656 8.270 0.027 0.000 0.426 106 D N 0.040 120.453 120.400 0.020 0.000 2.144 106 D HA -0.214 4.436 4.640 0.017 0.000 0.199 106 D C 1.394 177.708 176.300 0.024 0.000 0.984 106 D CA 2.474 56.485 54.000 0.019 0.000 0.834 106 D CB 0.061 40.871 40.800 0.016 0.000 0.955 106 D HN -0.197 8.006 8.370 0.019 0.179 0.465 107 A N -3.644 119.193 122.820 0.028 0.000 2.235 107 A HA -0.051 4.290 4.320 0.034 0.000 0.208 107 A C -0.551 177.053 177.584 0.033 0.000 1.172 107 A CA -0.125 51.932 52.037 0.034 0.000 0.786 107 A CB -0.322 18.703 19.000 0.042 0.000 0.804 107 A HN -0.359 7.808 8.150 0.028 0.000 0.479 108 A N -3.853 118.984 122.820 0.029 0.000 2.774 108 A HA -0.392 4.125 4.320 0.025 -0.182 0.290 108 A C 0.124 177.727 177.584 0.031 0.000 1.484 108 A CA 1.197 53.250 52.037 0.027 0.000 0.863 108 A CB -2.049 16.964 19.000 0.022 0.000 0.989 108 A HN -0.369 7.569 8.150 0.027 0.228 0.554 109 A N -4.108 118.735 122.820 0.039 0.000 1.929 109 A HA -0.166 4.183 4.320 0.048 0.000 0.216 109 A C -0.175 177.441 177.584 0.053 0.000 1.176 109 A CA 1.823 53.891 52.037 0.051 0.000 0.628 109 A CB 0.496 19.535 19.000 0.065 0.000 0.816 109 A HN 0.072 8.216 8.150 0.039 0.029 0.444 110 T N -0.919 113.663 114.554 0.047 0.000 2.754 110 T HA -0.045 4.452 4.350 0.052 -0.116 0.282 110 T C 1.085 175.804 174.700 0.033 0.000 0.923 110 T CA -0.631 61.495 62.100 0.043 0.000 1.164 110 T CB -0.741 68.151 68.868 0.039 0.000 0.873 110 T HN -0.795 7.471 8.240 0.042 0.000 0.537 111 A N 9.385 132.222 122.820 0.030 0.000 2.125 111 A HA -0.192 4.138 4.320 0.018 0.000 0.219 111 A C 1.025 178.620 177.584 0.017 0.000 1.156 111 A CA 2.082 54.131 52.037 0.020 0.000 0.671 111 A CB -0.354 18.654 19.000 0.014 0.000 0.794 111 A HN 0.286 8.458 8.150 0.036 0.000 0.459 112 K N -2.806 117.606 120.400 0.020 0.000 2.211 112 K HA -0.253 4.076 4.320 0.015 0.000 0.204 112 K C 0.414 177.024 176.600 0.016 0.000 1.047 112 K CA 1.580 57.878 56.287 0.018 0.000 0.935 112 K CB 0.230 32.742 32.500 0.021 0.000 0.728 112 K HN 0.049 8.267 8.250 0.025 0.047 0.452 113 N N -1.991 116.720 118.700 0.018 0.000 2.707 113 N HA 0.350 5.099 4.740 0.014 0.000 0.249 113 N C -1.448 174.071 175.510 0.016 0.000 1.299 113 N CA -2.599 50.460 53.050 0.016 0.000 0.769 113 N CB 0.652 39.149 38.487 0.017 0.000 1.236 113 N HN -0.357 7.882 8.380 0.020 0.153 0.524 114 P HA 0.131 4.560 4.420 0.015 0.000 0.233 114 P C -0.111 177.196 177.300 0.013 0.000 1.167 114 P CA 1.061 64.169 63.100 0.013 0.000 0.770 114 P CB 0.358 32.064 31.700 0.010 0.000 0.837 115 A N -2.423 120.404 122.820 0.012 0.000 2.238 115 A HA -0.013 4.313 4.320 0.010 0.000 0.208 115 A C -1.054 176.537 177.584 0.012 0.000 1.177 115 A CA -0.260 51.784 52.037 0.011 0.000 0.804 115 A CB 0.258 19.263 19.000 0.009 0.000 0.823 115 A HN -0.382 7.875 8.150 0.012 -0.100 0.482 116 Q N -5.482 114.326 119.800 0.014 0.000 2.696 116 Q HA -0.531 4.028 4.340 0.017 -0.208 0.031 116 Q C -0.875 175.133 176.000 0.014 0.000 1.551 116 Q CA 0.308 56.120 55.803 0.015 0.000 0.218 116 Q CB -0.855 27.892 28.738 0.015 0.000 3.220 116 Q HN -0.679 7.514 8.270 0.015 0.085 0.312 117 L N 0.000 121.231 121.223 0.014 0.000 2.949 117 L HA 0.000 4.347 4.340 0.012 0.000 0.249 117 L CA 0.000 54.847 54.840 0.012 0.000 0.813 117 L CB 0.000 42.066 42.059 0.012 0.000 0.961 117 L HN 0.000 8.159 8.230 0.015 0.080 0.502