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 2djj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSEGPVT VVVAKNYNEI VLDDTKDVLI EFYAPWCGHC KALAPKYEEL DATA SEQUENCE GALYAKSEFK DRVVIAKVDA TANDVPDEIQ GFPTIKLYPA GAKGQPVTYS DATA SEQUENCE GSRTVEDLIK FIAENGKYKA A 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 P HA 0.026 4.441 4.420 -0.009 0.000 0.264 2 P C -1.473 175.821 177.300 -0.011 0.000 1.183 2 P CA 0.001 63.095 63.100 -0.010 0.000 0.763 2 P CB 0.561 32.256 31.700 -0.008 0.000 0.807 3 L N 2.362 123.579 121.223 -0.011 0.000 2.505 3 L HA 0.166 4.499 4.340 -0.012 0.000 0.266 3 L C -0.505 176.360 176.870 -0.010 0.000 0.954 3 L CA 0.463 55.296 54.840 -0.012 0.000 0.852 3 L CB 1.648 43.698 42.059 -0.015 0.000 1.282 3 L HN -0.174 8.050 8.230 -0.010 0.000 0.403 4 G N 3.121 111.915 108.800 -0.009 0.000 2.705 4 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.686 4 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.686 4 G C -1.229 173.667 174.900 -0.005 0.000 1.285 4 G CA -0.594 44.502 45.100 -0.007 0.000 0.800 4 G HN -0.183 8.102 8.290 -0.009 0.000 0.611 5 S N -1.035 114.663 115.700 -0.004 0.000 6.561 5 S HA -0.042 4.427 4.470 -0.003 0.000 0.088 5 S C -1.361 173.238 174.600 -0.001 0.000 1.257 5 S CA -0.122 58.076 58.200 -0.003 0.000 1.327 5 S CB 0.870 64.068 63.200 -0.003 0.000 1.856 5 S HN -0.165 8.143 8.310 -0.004 0.000 0.562 6 E N 1.352 121.551 120.200 -0.001 0.000 2.321 6 E HA 0.154 4.504 4.350 0.001 0.000 0.281 6 E C -1.284 175.316 176.600 0.001 0.000 0.910 6 E CA 0.049 56.450 56.400 0.001 0.000 0.770 6 E CB 1.805 31.506 29.700 0.003 0.000 1.225 6 E HN -0.021 8.338 8.360 -0.002 0.000 0.417 7 G N 4.470 113.270 108.800 0.001 0.000 3.320 7 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.430 7 G HA3 -0.149 3.812 3.960 0.002 0.000 0.430 7 G C -1.387 173.509 174.900 -0.007 0.000 0.806 7 G CA -0.893 44.207 45.100 -0.001 0.000 0.746 7 G HN 0.157 8.448 8.290 0.001 0.000 0.414 8 P HA -0.066 4.346 4.420 -0.014 0.000 0.213 8 P C -0.659 176.615 177.300 -0.042 0.000 1.169 8 P CA 0.724 63.811 63.100 -0.021 0.000 0.885 8 P CB 0.790 32.477 31.700 -0.021 0.000 0.779 9 V N 0.011 119.885 119.914 -0.067 0.000 2.599 9 V HA -0.200 3.894 4.120 -0.166 -0.073 0.300 9 V C 0.071 176.134 176.094 -0.051 0.000 1.034 9 V CA 0.562 62.792 62.300 -0.116 0.000 1.115 9 V CB 0.612 32.340 31.823 -0.158 0.000 0.934 9 V HN -0.258 7.899 8.190 -0.054 0.000 0.485 10 T N 11.556 126.074 114.554 -0.060 0.000 2.978 10 T HA -0.058 4.285 4.350 -0.012 0.000 0.278 10 T C -0.631 174.073 174.700 0.005 0.000 0.945 10 T CA -0.349 61.737 62.100 -0.024 0.000 1.070 10 T CB -0.881 67.968 68.868 -0.031 0.000 0.948 10 T HN 0.085 8.267 8.240 -0.097 0.000 0.617 11 V N 7.802 127.735 119.914 0.032 0.000 2.324 11 V HA -0.173 4.086 4.120 0.090 -0.085 0.244 11 V C -1.018 175.115 176.094 0.064 0.000 1.144 11 V CA 0.658 63.002 62.300 0.073 0.000 1.158 11 V CB -0.601 31.282 31.823 0.099 0.000 1.254 11 V HN -0.137 8.068 8.190 0.025 0.000 0.492 12 V N 8.617 128.561 119.914 0.050 0.000 2.385 12 V HA -0.057 4.086 4.120 0.038 0.000 0.269 12 V C -0.583 175.547 176.094 0.061 0.000 1.043 12 V CA -1.563 60.764 62.300 0.045 0.000 0.906 12 V CB -0.088 31.755 31.823 0.033 0.000 0.995 12 V HN -0.121 8.155 8.190 0.042 -0.061 0.467 13 V N 0.806 120.754 119.914 0.057 0.000 3.185 13 V HA 0.004 4.141 4.120 0.029 0.000 0.305 13 V C 0.801 176.951 176.094 0.092 0.000 1.090 13 V CA -0.693 61.636 62.300 0.048 0.000 1.107 13 V CB 0.710 32.552 31.823 0.031 0.000 1.061 13 V HN -0.160 8.059 8.190 0.048 0.000 0.480 14 A N 1.799 124.665 122.820 0.077 0.000 2.084 14 A HA -0.344 4.102 4.320 0.210 0.000 0.221 14 A C 0.933 178.630 177.584 0.188 0.000 1.161 14 A CA 3.144 55.272 52.037 0.150 0.000 0.653 14 A CB -0.363 18.688 19.000 0.086 0.000 0.802 14 A HN 0.786 8.957 8.150 0.035 0.000 0.457 15 K N -3.711 116.751 120.400 0.104 0.000 2.097 15 K HA -0.203 4.160 4.320 0.073 0.000 0.205 15 K C 0.720 177.355 176.600 0.059 0.000 1.050 15 K CA 1.989 58.319 56.287 0.072 0.000 0.938 15 K CB -0.073 32.452 32.500 0.041 0.000 0.718 15 K HN 0.040 8.286 8.250 0.078 0.051 0.442 16 N N -3.423 115.313 118.700 0.060 0.000 2.197 16 N HA 0.034 4.771 4.740 -0.005 0.000 0.201 16 N C 1.658 177.166 175.510 -0.003 0.000 1.148 16 N CA 0.183 53.243 53.050 0.017 0.000 0.883 16 N CB 0.883 39.375 38.487 0.008 0.000 1.012 16 N HN -0.258 8.067 8.380 0.077 0.101 0.507 17 Y N 2.870 123.131 120.300 -0.064 0.000 2.556 17 Y HA -0.406 4.060 4.550 -0.140 0.000 0.290 17 Y C -0.970 174.840 175.900 -0.150 0.000 1.149 17 Y CA 3.208 61.236 58.100 -0.121 0.000 1.329 17 Y CB -0.375 38.014 38.460 -0.118 0.000 0.975 17 Y HN 0.383 8.603 8.280 0.214 0.189 0.561 18 N N -4.693 113.691 118.700 -0.527 0.000 2.299 18 N HA -0.055 4.149 4.740 -0.894 0.000 0.187 18 N C 0.130 175.463 175.510 -0.294 0.000 1.099 18 N CA 1.562 54.279 53.050 -0.555 0.000 0.867 18 N CB 0.189 38.502 38.487 -0.291 0.000 0.974 18 N HN -0.074 8.105 8.380 -0.204 0.079 0.477 19 E N -2.140 117.937 120.200 -0.206 0.000 2.399 19 E HA 0.082 4.367 4.350 -0.108 0.000 0.205 19 E C 0.060 176.595 176.600 -0.107 0.000 0.906 19 E CA 0.757 57.085 56.400 -0.120 0.000 0.998 19 E CB 2.394 32.051 29.700 -0.070 0.000 1.002 19 E HN 0.121 8.139 8.360 -0.196 0.224 0.501 20 I N -4.457 116.039 120.570 -0.124 0.000 3.565 20 I HA 0.080 4.209 4.170 -0.069 0.000 0.287 20 I C 0.717 176.763 176.117 -0.118 0.000 1.193 20 I CA -0.496 60.750 61.300 -0.090 0.000 1.402 20 I CB 1.088 39.057 38.000 -0.052 0.000 1.284 20 I HN 0.198 8.318 8.210 -0.149 0.000 0.454 21 V N -1.859 117.941 119.914 -0.190 0.000 3.235 21 V HA -0.197 3.841 4.120 -0.138 0.000 0.259 21 V C 1.244 177.084 176.094 -0.423 0.000 1.133 21 V CA 2.479 64.632 62.300 -0.245 0.000 1.128 21 V CB 0.400 32.129 31.823 -0.157 0.000 0.757 21 V HN -0.426 7.541 8.190 -0.211 0.096 0.469 22 L N -3.393 117.556 121.223 -0.456 0.000 2.818 22 L HA 0.079 4.261 4.340 -0.264 0.000 0.243 22 L C -1.808 174.992 176.870 -0.118 0.000 1.185 22 L CA -1.108 53.527 54.840 -0.342 0.000 0.988 22 L CB 0.190 41.953 42.059 -0.492 0.000 1.292 22 L HN -0.815 7.119 8.230 -0.428 0.039 0.519 23 D N -0.481 119.868 120.400 -0.084 0.000 2.264 23 D HA -0.019 4.605 4.640 -0.028 0.000 0.250 23 D C 0.063 176.381 176.300 0.031 0.000 1.113 23 D CA -0.077 53.907 54.000 -0.026 0.000 0.871 23 D CB 1.844 42.625 40.800 -0.032 0.000 1.167 23 D HN -0.896 7.319 8.370 -0.114 0.087 0.447 24 D N 2.099 122.527 120.400 0.045 0.000 2.336 24 D HA -0.066 4.635 4.640 0.102 0.000 0.229 24 D C 0.603 176.961 176.300 0.097 0.000 1.061 24 D CA 1.075 55.123 54.000 0.079 0.000 0.875 24 D CB -0.254 40.586 40.800 0.066 0.000 0.904 24 D HN 0.393 8.781 8.370 0.029 0.000 0.525 25 T N -4.883 109.714 114.554 0.072 0.000 2.915 25 T HA -0.252 4.153 4.350 0.092 0.000 0.269 25 T C -0.160 174.605 174.700 0.109 0.000 1.071 25 T CA 1.740 63.887 62.100 0.078 0.000 1.132 25 T CB 0.045 68.934 68.868 0.035 0.000 0.878 25 T HN 0.026 8.200 8.240 0.046 0.094 0.479 26 K N -2.655 117.802 120.400 0.095 0.000 2.658 26 K HA 0.113 4.518 4.320 0.142 0.000 0.293 26 K C -2.989 173.669 176.600 0.096 0.000 1.026 26 K CA -1.165 55.148 56.287 0.044 0.000 0.871 26 K CB 1.811 34.234 32.500 -0.129 0.000 1.524 26 K HN -0.970 7.299 8.250 0.084 0.031 0.400 27 D N 0.184 120.641 120.400 0.096 0.000 2.339 27 D HA 0.070 4.968 4.640 0.176 -0.152 0.256 27 D C 0.026 176.373 176.300 0.079 0.000 1.214 27 D CA 0.574 54.656 54.000 0.137 0.000 0.877 27 D CB -0.167 40.736 40.800 0.171 0.000 1.111 27 D HN 0.044 8.409 8.370 -0.007 0.000 0.478 28 V N 4.320 124.296 119.914 0.104 0.000 2.417 28 V HA 0.601 4.962 4.120 0.003 -0.239 0.291 28 V C -1.416 174.719 176.094 0.069 0.000 1.024 28 V CA -1.461 60.871 62.300 0.053 0.000 0.861 28 V CB 2.226 34.065 31.823 0.027 0.000 0.985 28 V HN 0.808 8.990 8.190 0.160 0.104 0.436 29 L N 7.618 128.813 121.223 -0.046 0.000 2.272 29 L HA 0.399 4.711 4.340 -0.047 0.000 0.284 29 L C -1.891 174.941 176.870 -0.063 0.000 1.045 29 L CA -1.396 53.381 54.840 -0.106 0.000 0.842 29 L CB 0.173 42.059 42.059 -0.288 0.000 1.224 29 L HN 0.219 8.390 8.230 -0.098 0.000 0.430 30 I N 7.445 128.009 120.570 -0.010 0.000 2.331 30 I HA 0.156 4.401 4.170 -0.067 -0.116 0.292 30 I C -2.184 173.818 176.117 -0.193 0.000 0.998 30 I CA -1.228 59.999 61.300 -0.121 0.000 1.267 30 I CB 2.118 39.960 38.000 -0.264 0.000 1.386 30 I HN 1.094 9.357 8.210 0.088 0.000 0.476 31 E N 9.927 130.036 120.200 -0.151 0.000 2.267 31 E HA 0.314 4.750 4.350 -0.102 -0.147 0.241 31 E C -0.643 175.883 176.600 -0.124 0.000 0.950 31 E CA -2.522 53.766 56.400 -0.185 0.000 0.776 31 E CB 1.142 30.575 29.700 -0.445 0.000 1.207 31 E HN -0.252 8.082 8.360 -0.043 0.000 0.436 32 F N 5.406 125.359 119.950 0.006 0.000 2.629 32 F HA -0.013 4.737 4.527 0.044 -0.198 0.377 32 F C 0.150 176.017 175.800 0.113 0.000 1.101 32 F CA 1.725 59.723 58.000 -0.003 0.000 1.301 32 F CB -0.231 38.644 39.000 -0.209 0.000 1.062 32 F HN 0.319 8.539 8.300 -0.133 0.000 0.583 33 Y N 0.203 120.561 120.300 0.096 0.000 2.967 33 Y HA 0.440 5.081 4.550 0.152 0.000 0.311 33 Y C -3.136 172.871 175.900 0.179 0.000 1.555 33 Y CA -2.094 56.073 58.100 0.112 0.000 1.084 33 Y CB 1.569 40.034 38.460 0.007 0.000 1.508 33 Y HN 0.247 8.607 8.280 0.135 0.000 0.457 34 A N -3.684 119.209 122.820 0.121 0.000 2.552 34 A HA 0.839 5.231 4.320 -0.306 -0.256 0.288 34 A C -1.874 175.742 177.584 0.053 0.000 1.193 34 A CA -3.326 48.691 52.037 -0.034 0.000 0.713 34 A CB 2.108 21.260 19.000 0.254 0.000 1.305 34 A HN -0.018 8.394 8.150 0.436 0.000 0.424 35 P HA 0.080 4.550 4.420 0.083 0.000 0.245 35 P C -0.513 176.851 177.300 0.106 0.000 1.199 35 P CA 1.459 64.535 63.100 -0.041 0.000 0.807 35 P CB 0.546 32.120 31.700 -0.210 0.000 1.002 36 W N -2.948 118.383 121.300 0.052 0.000 3.005 36 W HA 0.253 4.933 4.660 0.033 0.000 0.374 36 W C -1.799 174.751 176.519 0.053 0.000 1.076 36 W CA -4.262 53.106 57.345 0.038 0.000 1.794 36 W CB -1.905 27.565 29.460 0.016 0.000 1.113 36 W HN -0.537 7.565 8.180 -0.063 0.041 0.584 37 C N 3.977 123.593 119.300 0.527 0.000 2.252 37 C HA 0.005 4.639 4.460 0.290 0.000 0.342 37 C C 1.179 176.294 174.990 0.209 0.000 1.110 37 C CA -0.821 58.413 59.018 0.359 0.000 1.581 37 C CB 0.394 28.381 27.740 0.412 0.000 2.087 37 C HN -0.239 8.215 8.230 0.491 0.070 0.500 38 G N 5.527 114.380 108.800 0.088 0.000 2.499 38 G HA2 -0.353 3.625 3.960 0.030 0.000 0.221 38 G HA3 -0.353 3.554 3.960 -0.087 0.000 0.221 38 G C 0.423 175.302 174.900 -0.034 0.000 1.109 38 G CA 1.991 47.085 45.100 -0.010 0.000 0.749 38 G HN 0.544 8.873 8.290 0.065 0.000 0.568 39 H N 0.072 119.187 119.070 0.075 0.000 2.299 39 H HA -0.133 4.447 4.556 0.041 0.000 0.302 39 H C 2.390 177.737 175.328 0.032 0.000 1.078 39 H CA 3.200 59.282 56.048 0.056 0.000 1.323 39 H CB 0.071 29.876 29.762 0.072 0.000 1.381 39 H HN -0.327 7.975 8.280 0.108 0.043 0.498 40 C N 0.438 119.849 119.300 0.185 0.000 2.413 40 C HA -0.320 4.123 4.460 -0.029 0.000 0.277 40 C C 1.133 176.115 174.990 -0.013 0.000 1.265 40 C CA 2.243 61.289 59.018 0.048 0.000 1.752 40 C CB -1.230 26.584 27.740 0.123 0.000 1.998 40 C HN -0.263 8.120 8.230 0.256 0.000 0.489 41 K N -1.876 118.547 120.400 0.039 0.000 2.281 41 K HA -0.281 4.038 4.320 -0.001 0.000 0.203 41 K C 1.186 177.786 176.600 0.000 0.000 1.046 41 K CA 2.220 58.517 56.287 0.016 0.000 0.938 41 K CB -0.806 31.715 32.500 0.035 0.000 0.737 41 K HN -0.609 7.681 8.250 0.086 0.012 0.458 42 A N -3.645 119.181 122.820 0.010 0.000 2.169 42 A HA 0.099 4.423 4.320 0.007 0.000 0.210 42 A C 0.614 178.199 177.584 0.002 0.000 1.168 42 A CA 1.378 53.422 52.037 0.012 0.000 0.813 42 A CB 0.465 19.483 19.000 0.029 0.000 0.861 42 A HN -0.255 7.722 8.150 0.029 0.190 0.481 43 L N -1.844 119.362 121.223 -0.028 0.000 2.529 43 L HA -0.015 4.309 4.340 -0.028 0.000 0.223 43 L C 1.280 178.088 176.870 -0.103 0.000 1.113 43 L CA 1.165 55.960 54.840 -0.075 0.000 0.861 43 L CB 0.381 42.350 42.059 -0.151 0.000 1.012 43 L HN -0.528 7.505 8.230 -0.026 0.181 0.461 44 A N 0.247 123.006 122.820 -0.101 0.000 1.930 44 A HA -0.083 4.181 4.320 -0.093 0.000 0.217 44 A C -1.337 176.255 177.584 0.013 0.000 1.175 44 A CA 4.513 56.510 52.037 -0.067 0.000 0.627 44 A CB -2.816 16.138 19.000 -0.077 0.000 0.815 44 A HN 0.178 8.230 8.150 -0.087 0.046 0.443 45 P HA -0.269 4.158 4.420 0.013 0.000 0.216 45 P C 1.029 178.344 177.300 0.025 0.000 1.150 45 P CA 2.525 65.634 63.100 0.015 0.000 0.843 45 P CB -0.722 30.985 31.700 0.012 0.000 0.787 46 K N -3.139 117.284 120.400 0.039 0.000 2.243 46 K HA -0.164 4.164 4.320 0.014 0.000 0.201 46 K C 2.248 178.877 176.600 0.049 0.000 1.051 46 K CA 2.675 58.984 56.287 0.037 0.000 0.970 46 K CB -0.902 31.622 32.500 0.040 0.000 0.755 46 K HN -0.609 7.643 8.250 0.035 0.019 0.465 47 Y N 1.767 121.991 120.300 -0.127 0.000 2.395 47 Y HA -0.254 4.178 4.550 -0.196 0.000 0.293 47 Y C 1.591 177.418 175.900 -0.121 0.000 1.123 47 Y CA 2.896 60.901 58.100 -0.158 0.000 1.227 47 Y CB 0.016 38.366 38.460 -0.183 0.000 1.012 47 Y HN -0.442 7.802 8.280 0.182 0.145 0.552 48 E N -2.253 117.967 120.200 0.034 0.000 2.190 48 E HA -0.210 4.131 4.350 -0.016 0.000 0.191 48 E C 2.950 179.543 176.600 -0.012 0.000 0.978 48 E CA 2.951 59.350 56.400 -0.001 0.000 0.839 48 E CB 0.080 29.786 29.700 0.010 0.000 0.787 48 E HN 0.428 8.710 8.360 0.060 0.115 0.473 49 E N -0.098 120.098 120.200 -0.007 0.000 2.122 49 E HA -0.166 4.192 4.350 0.012 0.000 0.190 49 E C 2.415 179.018 176.600 0.004 0.000 0.977 49 E CA 2.489 58.891 56.400 0.004 0.000 0.820 49 E CB 0.402 30.109 29.700 0.012 0.000 0.770 49 E HN -0.469 7.892 8.360 0.001 0.000 0.462 50 L N -0.643 120.548 121.223 -0.053 0.000 2.127 50 L HA -0.069 4.295 4.340 0.040 0.000 0.203 50 L C 1.547 178.335 176.870 -0.136 0.000 1.080 50 L CA 3.345 58.122 54.840 -0.106 0.000 0.768 50 L CB -0.033 41.846 42.059 -0.301 0.000 0.924 50 L HN 0.233 8.300 8.230 -0.070 0.121 0.444 51 G N -2.552 106.105 108.800 -0.238 0.000 2.418 51 G HA2 -0.388 3.393 3.960 -0.299 0.000 0.217 51 G HA3 -0.388 3.572 3.960 -0.275 -0.165 0.217 51 G C 0.569 175.445 174.900 -0.040 0.000 1.158 51 G CA 2.176 47.142 45.100 -0.223 0.000 0.771 51 G HN -0.487 7.546 8.290 -0.242 0.111 0.545 52 A N 1.538 124.348 122.820 -0.015 0.000 1.873 52 A HA -0.172 4.153 4.320 0.008 0.000 0.215 52 A C 1.351 178.973 177.584 0.064 0.000 1.186 52 A CA 2.545 54.593 52.037 0.018 0.000 0.616 52 A CB -0.688 18.319 19.000 0.012 0.000 0.823 52 A HN -0.566 7.452 8.150 -0.036 0.111 0.442 53 L N -3.836 117.449 121.223 0.103 0.000 2.083 53 L HA -0.353 4.044 4.340 0.095 0.000 0.209 53 L C 2.791 179.792 176.870 0.217 0.000 1.083 53 L CA 2.653 57.582 54.840 0.148 0.000 0.752 53 L CB -0.078 42.084 42.059 0.173 0.000 0.899 53 L HN -0.722 7.559 8.230 0.085 0.000 0.433 54 Y N -2.153 118.157 120.300 0.017 0.000 2.373 54 Y HA -0.339 4.308 4.550 0.162 0.000 0.293 54 Y C 1.105 177.023 175.900 0.031 0.000 1.129 54 Y CA 3.031 61.153 58.100 0.037 0.000 1.226 54 Y CB -0.375 38.034 38.460 -0.085 0.000 1.000 54 Y HN 0.498 8.781 8.280 0.362 0.213 0.549 55 A N -7.265 115.634 122.820 0.131 0.000 2.465 55 A HA 0.207 4.554 4.320 0.045 0.000 0.255 55 A C -0.679 176.919 177.584 0.023 0.000 1.274 55 A CA -0.284 51.783 52.037 0.051 0.000 0.920 55 A CB -0.507 18.504 19.000 0.019 0.000 1.033 55 A HN -0.163 7.834 8.150 0.131 0.231 0.516 56 K N -3.330 117.087 120.400 0.029 0.000 2.617 56 K HA 0.102 4.414 4.320 -0.014 0.000 0.184 56 K C -0.389 176.201 176.600 -0.016 0.000 1.295 56 K CA 0.195 56.483 56.287 0.001 0.000 1.112 56 K CB 1.421 33.925 32.500 0.006 0.000 1.069 56 K HN -0.622 7.481 8.250 0.060 0.183 0.570 57 S N 0.930 116.619 115.700 -0.019 0.000 3.096 57 S HA 0.124 4.558 4.470 -0.061 0.000 0.169 57 S C -0.098 174.362 174.600 -0.234 0.000 0.736 57 S CA 1.406 59.563 58.200 -0.072 0.000 0.976 57 S CB 1.442 64.653 63.200 0.017 0.000 0.705 57 S HN -0.072 8.245 8.310 0.012 0.000 0.666 58 E N -0.025 119.852 120.200 -0.538 0.000 2.887 58 E HA 0.180 4.216 4.350 -0.523 0.000 0.206 58 E C -0.874 174.914 176.600 -1.353 0.000 0.983 58 E CA 0.312 56.163 56.400 -0.915 0.000 1.141 58 E CB 0.659 29.746 29.700 -1.022 0.000 1.061 58 E HN 0.375 8.439 8.360 -0.492 0.000 0.468 59 F N -3.137 116.705 119.950 -0.180 0.000 2.895 59 F HA 0.079 4.487 4.527 -0.199 0.000 0.334 59 F C 0.456 176.151 175.800 -0.175 0.000 1.252 59 F CA -0.389 57.476 58.000 -0.226 0.000 1.056 59 F CB 0.517 39.291 39.000 -0.376 0.000 1.311 59 F HN -0.372 7.704 8.300 -0.269 0.062 0.506 60 K N -0.402 119.985 120.400 -0.022 0.000 2.280 60 K HA -0.196 4.347 4.320 0.024 -0.209 0.202 60 K C -0.262 176.322 176.600 -0.027 0.000 1.047 60 K CA 1.971 58.252 56.287 -0.011 0.000 0.942 60 K CB -0.895 31.587 32.500 -0.031 0.000 0.739 60 K HN 0.140 8.334 8.250 -0.094 0.000 0.457 61 D N -2.297 118.073 120.400 -0.051 0.000 2.424 61 D HA 0.124 4.737 4.640 -0.045 0.000 0.220 61 D C -0.849 175.395 176.300 -0.095 0.000 1.150 61 D CA -0.285 53.681 54.000 -0.057 0.000 0.831 61 D CB 0.102 40.872 40.800 -0.050 0.000 0.981 61 D HN -0.087 8.205 8.370 -0.065 0.039 0.500 62 R N -0.782 119.648 120.500 -0.117 0.000 3.361 62 R HA 0.191 4.289 4.340 -0.404 0.000 0.188 62 R C -1.722 174.444 176.300 -0.222 0.000 1.441 62 R CA -1.520 54.411 56.100 -0.280 0.000 0.810 62 R CB 2.624 32.770 30.300 -0.257 0.000 1.658 62 R HN -0.127 7.888 8.270 -0.059 0.220 0.483 63 V N 1.875 121.633 119.914 -0.261 0.000 2.583 63 V HA -0.240 4.094 4.120 -0.074 -0.258 0.302 63 V C -0.563 175.582 176.094 0.084 0.000 1.033 63 V CA 1.515 63.773 62.300 -0.070 0.000 1.194 63 V CB 0.215 32.037 31.823 -0.000 0.000 0.879 63 V HN 0.094 8.050 8.190 -0.389 0.000 0.482 64 V N 9.130 129.068 119.914 0.038 0.000 2.667 64 V HA 0.216 4.391 4.120 0.091 0.000 0.308 64 V C -1.053 174.987 176.094 -0.091 0.000 1.048 64 V CA -2.684 59.627 62.300 0.018 0.000 0.928 64 V CB 3.298 35.107 31.823 -0.023 0.000 1.004 64 V HN 0.408 8.600 8.190 0.003 0.000 0.444 65 I N 4.977 125.418 120.570 -0.215 0.000 2.322 65 I HA 0.003 3.895 4.170 -0.462 0.000 0.292 65 I C -1.437 174.466 176.117 -0.356 0.000 1.060 65 I CA -2.253 58.766 61.300 -0.468 0.000 1.309 65 I CB -2.086 35.431 38.000 -0.805 0.000 1.415 65 I HN 0.489 8.609 8.210 -0.150 0.000 0.492 66 A N 7.918 130.607 122.820 -0.219 0.000 2.299 66 A HA 0.844 5.314 4.320 -0.065 -0.189 0.332 66 A C -1.611 176.025 177.584 0.086 0.000 1.131 66 A CA -2.332 49.664 52.037 -0.069 0.000 0.844 66 A CB 3.613 22.580 19.000 -0.055 0.000 1.251 66 A HN 0.698 8.617 8.150 -0.208 0.105 0.486 67 K N -2.677 117.773 120.400 0.084 0.000 2.499 67 K HA 0.323 4.747 4.320 0.020 -0.092 0.277 67 K C -2.534 174.111 176.600 0.074 0.000 1.025 67 K CA -0.939 55.402 56.287 0.091 0.000 0.900 67 K CB 4.860 37.413 32.500 0.088 0.000 1.494 67 K HN -0.024 8.253 8.250 0.044 0.000 0.442 68 V N -2.544 117.478 119.914 0.180 0.000 3.108 68 V HA 0.100 4.338 4.120 0.108 -0.053 0.287 68 V C -3.088 172.972 176.094 -0.057 0.000 1.436 68 V CA -0.665 61.677 62.300 0.070 0.000 1.001 68 V CB 4.021 35.752 31.823 -0.154 0.000 1.141 68 V HN -0.031 8.352 8.190 0.321 0.000 0.443 69 D N 7.280 127.529 120.400 -0.252 0.000 2.393 69 D HA 0.245 4.394 4.640 -1.048 -0.137 0.232 69 D C 0.530 176.731 176.300 -0.165 0.000 1.192 69 D CA -0.012 53.681 54.000 -0.511 0.000 0.882 69 D CB 0.086 40.632 40.800 -0.424 0.000 1.038 69 D HN 0.241 8.540 8.370 -0.118 0.000 0.499 70 A N 5.978 128.781 122.820 -0.029 0.000 2.172 70 A HA -0.073 4.343 4.320 0.159 0.000 0.216 70 A C -0.029 177.691 177.584 0.228 0.000 1.154 70 A CA 2.118 54.264 52.037 0.182 0.000 0.701 70 A CB 0.019 19.137 19.000 0.196 0.000 0.789 70 A HN 0.131 8.222 8.150 -0.100 0.000 0.465 71 T N -4.061 110.538 114.554 0.075 0.000 2.985 71 T HA 0.038 4.419 4.350 0.051 0.000 0.254 71 T C -0.054 174.583 174.700 -0.104 0.000 1.021 71 T CA 0.658 62.756 62.100 -0.004 0.000 0.957 71 T CB 0.474 69.303 68.868 -0.064 0.000 1.047 71 T HN -0.603 7.708 8.240 -0.044 -0.097 0.511 72 A N 0.277 123.020 122.820 -0.128 0.000 2.229 72 A HA 0.157 4.400 4.320 -0.128 0.000 0.211 72 A C -0.508 177.035 177.584 -0.069 0.000 1.193 72 A CA 0.566 52.527 52.037 -0.126 0.000 0.879 72 A CB 1.798 20.698 19.000 -0.167 0.000 0.911 72 A HN -0.679 7.260 8.150 -0.137 0.129 0.492 73 N N -1.296 117.378 118.700 -0.042 0.000 2.352 73 N HA 0.147 4.884 4.740 -0.006 0.000 0.291 73 N C -1.962 173.562 175.510 0.023 0.000 1.040 73 N CA -0.562 52.485 53.050 -0.006 0.000 0.864 73 N CB 2.267 40.752 38.487 -0.003 0.000 1.440 73 N HN -0.094 8.259 8.380 -0.045 0.000 0.483 74 D N 4.435 124.853 120.400 0.030 0.000 2.367 74 D HA -0.047 4.620 4.640 0.045 0.000 0.255 74 D C -0.152 176.182 176.300 0.057 0.000 1.300 74 D CA 0.653 54.678 54.000 0.042 0.000 0.959 74 D CB -0.273 40.548 40.800 0.036 0.000 1.064 74 D HN 0.166 8.550 8.370 0.023 0.000 0.509 75 V N 1.445 121.390 119.914 0.051 0.000 2.732 75 V HA 0.270 4.438 4.120 0.081 0.000 0.297 75 V C -0.594 175.543 176.094 0.072 0.000 1.060 75 V CA -2.771 59.559 62.300 0.050 0.000 1.038 75 V CB 0.252 32.071 31.823 -0.007 0.000 1.003 75 V HN -0.529 7.690 8.190 0.049 0.000 0.481 76 P HA -0.017 4.461 4.420 0.098 0.000 0.229 76 P C -0.966 176.394 177.300 0.101 0.000 1.160 76 P CA 0.882 64.060 63.100 0.130 0.000 0.777 76 P CB 0.441 32.255 31.700 0.191 0.000 0.814 77 D N -0.306 120.143 120.400 0.082 0.000 2.163 77 D HA 0.079 4.750 4.640 0.052 0.000 0.248 77 D C -0.893 175.370 176.300 -0.060 0.000 1.035 77 D CA -0.558 53.461 54.000 0.030 0.000 0.872 77 D CB 1.540 42.378 40.800 0.063 0.000 1.183 77 D HN -0.477 7.896 8.370 0.083 0.047 0.445 78 E N 1.554 121.724 120.200 -0.050 0.000 2.349 78 E HA 0.017 4.347 4.350 -0.034 0.000 0.265 78 E C -1.089 175.430 176.600 -0.136 0.000 1.064 78 E CA -0.053 56.313 56.400 -0.057 0.000 0.886 78 E CB 1.202 30.891 29.700 -0.017 0.000 1.036 78 E HN 0.147 8.494 8.360 -0.022 0.000 0.413 79 I N 1.614 122.125 120.570 -0.099 0.000 2.476 79 I HA 0.202 4.222 4.170 -0.250 0.000 0.281 79 I C -0.466 175.672 176.117 0.035 0.000 1.040 79 I CA -0.435 60.754 61.300 -0.184 0.000 1.094 79 I CB 1.167 38.829 38.000 -0.563 0.000 1.219 79 I HN 0.211 8.425 8.210 0.007 0.000 0.450 80 Q N 7.147 126.944 119.800 -0.004 0.000 2.389 80 Q HA -0.021 4.368 4.340 0.082 0.000 0.204 80 Q C -0.234 175.813 176.000 0.078 0.000 0.944 80 Q CA 0.767 56.598 55.803 0.047 0.000 0.908 80 Q CB 1.078 29.819 28.738 0.005 0.000 1.002 80 Q HN 0.457 8.690 8.270 -0.063 0.000 0.493 81 G N -0.325 108.493 108.800 0.030 0.000 2.675 81 G HA2 0.161 4.177 3.960 0.094 0.000 0.297 81 G HA3 0.161 4.115 3.960 -0.010 0.000 0.297 81 G C -2.013 172.895 174.900 0.015 0.000 1.399 81 G CA -0.258 44.867 45.100 0.042 0.000 0.981 81 G HN -0.220 7.998 8.290 -0.054 0.039 0.519 82 F N 4.387 124.325 119.950 -0.020 0.000 2.427 82 F HA 0.283 4.821 4.527 0.020 0.000 0.346 82 F C -1.401 174.411 175.800 0.019 0.000 1.120 82 F CA -2.533 55.476 58.000 0.015 0.000 1.033 82 F CB 2.425 41.448 39.000 0.039 0.000 1.126 82 F HN 0.143 8.632 8.300 0.316 0.000 0.462 83 P HA 0.353 4.706 4.420 -0.112 0.000 0.323 83 P C -1.813 175.445 177.300 -0.070 0.000 1.309 83 P CA -0.961 62.152 63.100 0.021 0.000 0.739 83 P CB 0.959 32.739 31.700 0.135 0.000 1.454 84 T N -1.491 113.077 114.554 0.023 0.000 2.868 84 T HA 0.424 5.003 4.350 0.084 -0.179 0.306 84 T C -1.621 173.290 174.700 0.351 0.000 1.224 84 T CA -0.211 61.968 62.100 0.132 0.000 1.012 84 T CB 4.223 73.036 68.868 -0.092 0.000 1.221 84 T HN -0.292 8.022 8.240 0.123 0.000 0.499 85 I N 2.681 123.447 120.570 0.325 0.000 2.521 85 I HA 0.371 4.837 4.170 0.140 -0.213 0.277 85 I C -1.343 174.964 176.117 0.317 0.000 1.054 85 I CA -0.897 60.540 61.300 0.228 0.000 1.117 85 I CB 1.186 39.228 38.000 0.071 0.000 1.217 85 I HN 0.659 8.981 8.210 0.321 0.081 0.469 86 K N 5.181 125.787 120.400 0.343 0.000 2.183 86 K HA 0.143 4.856 4.320 0.360 -0.177 0.274 86 K C -1.867 174.914 176.600 0.301 0.000 1.009 86 K CA -1.401 55.114 56.287 0.379 0.000 0.888 86 K CB 2.412 35.268 32.500 0.593 0.000 1.078 86 K HN 0.205 8.631 8.250 0.292 0.000 0.459 87 L N 5.572 126.946 121.223 0.251 0.000 2.277 87 L HA 0.502 5.117 4.340 0.208 -0.150 0.284 87 L C -0.902 176.073 176.870 0.175 0.000 1.028 87 L CA -0.997 53.983 54.840 0.234 0.000 0.835 87 L CB 0.711 42.970 42.059 0.333 0.000 1.215 87 L HN -0.483 7.863 8.230 0.275 0.049 0.425 88 Y N 7.359 127.730 120.300 0.120 0.000 2.676 88 Y HA 0.431 5.056 4.550 0.125 0.000 0.338 88 Y C -1.653 174.305 175.900 0.097 0.000 1.057 88 Y CA -2.730 55.436 58.100 0.111 0.000 1.314 88 Y CB -0.914 37.603 38.460 0.096 0.000 1.164 88 Y HN 1.068 9.679 8.280 0.552 0.000 0.509 89 P HA -0.092 4.538 4.420 0.186 -0.098 0.271 89 P C -0.704 176.699 177.300 0.173 0.000 1.238 89 P CA -0.420 62.782 63.100 0.169 0.000 0.794 89 P CB 0.679 32.452 31.700 0.121 0.000 0.959 90 A N -0.698 122.238 122.820 0.193 0.000 3.117 90 A HA -0.046 4.370 4.320 0.160 0.000 0.255 90 A C -0.940 176.707 177.584 0.105 0.000 1.583 90 A CA -0.355 51.791 52.037 0.182 0.000 1.234 90 A CB -1.632 17.557 19.000 0.315 0.000 1.076 90 A HN 0.121 8.681 8.150 0.227 -0.274 0.653 91 G N -2.554 106.298 108.800 0.087 0.000 4.044 91 G HA2 -0.058 3.929 3.960 0.046 0.000 0.189 91 G HA3 -0.058 3.922 3.960 0.033 0.000 0.189 91 G C -1.352 173.578 174.900 0.050 0.000 0.838 91 G CA 0.755 45.886 45.100 0.052 0.000 0.876 91 G HN -0.399 7.855 8.290 0.106 0.100 0.419 92 A N 0.110 122.967 122.820 0.061 0.000 3.113 92 A HA 0.411 4.753 4.320 0.036 0.000 0.307 92 A C -0.315 177.297 177.584 0.047 0.000 1.025 92 A CA -0.653 51.410 52.037 0.043 0.000 1.012 92 A CB -0.353 18.664 19.000 0.027 0.000 1.085 92 A HN -0.377 7.821 8.150 0.079 0.000 0.519 93 K N -0.719 119.739 120.400 0.097 0.000 2.555 93 K HA -0.158 4.312 4.320 0.250 0.000 0.193 93 K C 0.195 176.881 176.600 0.143 0.000 1.032 93 K CA 1.148 57.550 56.287 0.192 0.000 1.004 93 K CB -0.139 32.490 32.500 0.216 0.000 0.804 93 K HN 0.016 8.322 8.250 0.092 0.000 0.496 94 G N -4.652 104.183 108.800 0.058 0.000 2.762 94 G HA2 0.053 4.067 3.960 0.090 0.000 0.209 94 G HA3 0.053 4.041 3.960 0.046 0.000 0.209 94 G C 0.016 174.915 174.900 -0.002 0.000 1.134 94 G CA -0.319 44.810 45.100 0.049 0.000 0.781 94 G HN -0.229 7.996 8.290 0.044 0.092 0.528 95 Q N 0.784 120.558 119.800 -0.043 0.000 2.563 95 Q HA 0.461 4.769 4.340 -0.053 0.000 0.367 95 Q C -2.316 173.622 176.000 -0.102 0.000 0.845 95 Q CA -2.923 52.846 55.803 -0.057 0.000 1.077 95 Q CB 1.221 29.947 28.738 -0.020 0.000 1.409 95 Q HN -0.712 7.536 8.270 -0.037 0.000 0.396 96 P HA -0.167 4.259 4.420 -0.216 -0.135 0.275 96 P C -0.573 176.688 177.300 -0.064 0.000 1.271 96 P CA -0.210 62.709 63.100 -0.302 0.000 0.861 96 P CB 0.617 31.792 31.700 -0.875 0.000 1.071 97 V N -0.612 119.348 119.914 0.078 0.000 2.217 97 V HA 0.116 4.323 4.120 0.145 0.000 0.264 97 V C -0.501 175.818 176.094 0.374 0.000 1.107 97 V CA -1.014 61.428 62.300 0.236 0.000 0.913 97 V CB -1.242 30.791 31.823 0.349 0.000 1.153 97 V HN -0.052 8.149 8.190 0.085 0.040 0.469 98 T N 6.533 121.219 114.554 0.220 0.000 2.928 98 T HA -0.119 4.492 4.350 0.307 -0.076 0.305 98 T C -1.086 173.787 174.700 0.288 0.000 1.035 98 T CA 0.869 63.109 62.100 0.234 0.000 1.145 98 T CB 0.747 69.667 68.868 0.086 0.000 0.963 98 T HN -0.187 8.121 8.240 0.113 0.000 0.545 99 Y N 5.445 125.864 120.300 0.199 0.000 2.715 99 Y HA 0.120 4.752 4.550 0.136 0.000 0.331 99 Y C -0.651 175.316 175.900 0.111 0.000 1.197 99 Y CA -0.559 57.658 58.100 0.195 0.000 1.079 99 Y CB 3.522 42.230 38.460 0.413 0.000 1.298 99 Y HN -0.195 8.296 8.280 0.404 0.032 0.477 100 S N 1.446 117.308 115.700 0.270 0.000 2.475 100 S HA 0.092 4.599 4.470 0.062 0.000 0.224 100 S C -0.681 174.002 174.600 0.138 0.000 1.042 100 S CA -0.031 58.244 58.200 0.126 0.000 0.935 100 S CB 1.282 64.509 63.200 0.045 0.000 0.801 100 S HN 0.246 8.788 8.310 0.387 0.000 0.509 101 G N -0.866 108.084 108.800 0.249 0.000 3.322 101 G HA2 -0.044 3.998 3.960 0.136 0.000 0.686 101 G HA3 -0.044 3.955 3.960 0.064 0.000 0.686 101 G C -1.584 173.371 174.900 0.092 0.000 1.015 101 G CA -0.345 44.834 45.100 0.132 0.000 0.826 101 G HN -0.326 8.240 8.290 0.460 0.000 0.538 102 S N 0.840 116.597 115.700 0.095 0.000 2.798 102 S HA 0.215 4.734 4.470 0.081 0.000 0.312 102 S C -1.267 173.371 174.600 0.063 0.000 1.122 102 S CA -1.307 56.944 58.200 0.085 0.000 0.949 102 S CB 2.258 65.520 63.200 0.103 0.000 1.235 102 S HN 0.026 8.391 8.310 0.093 0.000 0.552 103 R N -1.714 118.826 120.500 0.067 0.000 3.585 103 R HA 0.187 4.553 4.340 0.042 0.000 0.324 103 R C -1.666 174.660 176.300 0.043 0.000 1.372 103 R CA -0.568 55.563 56.100 0.053 0.000 1.291 103 R CB -0.749 29.588 30.300 0.060 0.000 1.470 103 R HN 0.233 8.548 8.270 0.075 0.000 0.633 104 T N -0.207 114.372 114.554 0.041 0.000 2.991 104 T HA 0.132 4.502 4.350 0.032 0.000 0.303 104 T C -0.098 174.619 174.700 0.028 0.000 1.015 104 T CA -1.345 60.776 62.100 0.036 0.000 1.007 104 T CB 2.318 71.212 68.868 0.042 0.000 1.034 104 T HN -0.792 7.406 8.240 0.043 0.069 0.446 105 V N 7.139 127.065 119.914 0.020 0.000 2.591 105 V HA -0.252 3.861 4.120 -0.012 0.000 0.249 105 V C 1.162 177.265 176.094 0.014 0.000 1.053 105 V CA 1.565 63.868 62.300 0.005 0.000 1.068 105 V CB -0.124 31.702 31.823 0.006 0.000 0.689 105 V HN 0.600 8.804 8.190 0.022 0.000 0.462 106 E N -0.357 119.858 120.200 0.026 0.000 2.110 106 E HA -0.358 4.012 4.350 0.033 0.000 0.193 106 E C 1.901 178.522 176.600 0.036 0.000 0.988 106 E CA 3.233 59.652 56.400 0.031 0.000 0.804 106 E CB -0.711 29.007 29.700 0.029 0.000 0.745 106 E HN -0.268 8.107 8.360 0.027 0.000 0.458 107 D N -1.070 119.355 120.400 0.042 0.000 2.224 107 D HA -0.123 4.539 4.640 0.037 0.000 0.205 107 D C 1.930 178.292 176.300 0.103 0.000 0.965 107 D CA 2.088 56.121 54.000 0.055 0.000 0.852 107 D CB 0.045 40.881 40.800 0.060 0.000 0.947 107 D HN -0.550 7.826 8.370 0.039 0.017 0.494 108 L N -0.552 120.711 121.223 0.066 0.000 2.044 108 L HA -0.359 4.028 4.340 0.078 0.000 0.205 108 L C 1.741 178.641 176.870 0.050 0.000 1.075 108 L CA 2.917 57.771 54.840 0.023 0.000 0.747 108 L CB 0.002 41.993 42.059 -0.113 0.000 0.903 108 L HN -0.849 7.248 8.230 0.035 0.154 0.435 109 I N -0.599 119.997 120.570 0.043 0.000 2.127 109 I HA -0.535 3.721 4.170 0.143 0.000 0.241 109 I C 2.682 178.849 176.117 0.083 0.000 1.075 109 I CA 3.915 65.266 61.300 0.085 0.000 1.334 109 I CB -0.063 37.980 38.000 0.071 0.000 1.040 109 I HN -0.191 8.036 8.210 0.028 0.000 0.405 110 K N -2.369 118.070 120.400 0.064 0.000 2.360 110 K HA -0.310 4.028 4.320 0.031 0.000 0.201 110 K C 2.402 179.031 176.600 0.049 0.000 1.046 110 K CA 2.586 58.897 56.287 0.040 0.000 0.945 110 K CB -0.424 32.084 32.500 0.013 0.000 0.750 110 K HN -0.722 7.562 8.250 0.057 0.000 0.464 111 F N 1.601 121.505 119.950 -0.077 0.000 1.999 111 F HA -0.308 4.137 4.527 -0.138 0.000 0.293 111 F C 1.109 176.873 175.800 -0.060 0.000 1.173 111 F CA 3.848 61.776 58.000 -0.119 0.000 1.162 111 F CB -0.054 38.831 39.000 -0.192 0.000 0.981 111 F HN -0.506 7.790 8.300 0.194 0.121 0.479 112 I N -2.612 118.175 120.570 0.362 0.000 3.010 112 I HA -0.438 3.949 4.170 0.288 -0.044 0.271 112 I C 1.419 177.626 176.117 0.150 0.000 1.293 112 I CA 2.923 64.362 61.300 0.232 0.000 1.452 112 I CB -1.285 36.798 38.000 0.139 0.000 1.082 112 I HN -0.287 8.096 8.210 0.288 0.000 0.484 113 A N -2.054 120.834 122.820 0.114 0.000 2.095 113 A HA -0.057 4.268 4.320 0.061 0.032 0.212 113 A C 1.042 178.653 177.584 0.044 0.000 1.162 113 A CA 1.994 54.068 52.037 0.062 0.000 0.753 113 A CB -0.090 18.931 19.000 0.036 0.000 0.840 113 A HN -0.353 7.758 8.150 0.133 0.119 0.468 114 E N -3.868 116.351 120.200 0.032 0.000 2.421 114 E HA 0.090 4.444 4.350 0.007 0.000 0.209 114 E C 0.725 177.325 176.600 -0.000 0.000 0.871 114 E CA 0.894 57.293 56.400 -0.001 0.000 1.064 114 E CB 1.968 31.645 29.700 -0.039 0.000 1.075 114 E HN -0.245 8.015 8.360 0.045 0.127 0.513 115 N N -1.704 117.008 118.700 0.021 0.000 2.402 115 N HA 0.110 4.860 4.740 0.017 0.000 0.174 115 N C 0.000 175.577 175.510 0.111 0.000 1.027 115 N CA 1.922 55.004 53.050 0.054 0.000 0.891 115 N CB 1.996 40.534 38.487 0.085 0.000 1.016 115 N HN 0.311 8.602 8.380 0.045 0.116 0.439 116 G N -2.238 106.642 108.800 0.133 0.000 2.572 116 G HA2 0.160 4.195 3.960 0.152 0.000 0.261 116 G HA3 0.160 4.432 3.960 0.160 -0.216 0.261 116 G C -0.854 174.111 174.900 0.109 0.000 1.197 116 G CA -0.837 44.348 45.100 0.142 0.000 0.870 116 G HN -0.860 7.389 8.290 0.135 0.122 0.548 117 K N 0.519 120.989 120.400 0.117 0.000 2.242 117 K HA -0.008 4.330 4.320 0.029 0.000 0.200 117 K C 1.349 177.963 176.600 0.024 0.000 1.050 117 K CA 2.126 58.440 56.287 0.046 0.000 0.981 117 K CB 0.510 33.016 32.500 0.010 0.000 0.795 117 K HN 0.244 8.815 8.250 0.159 -0.225 0.477 118 Y N -0.478 119.842 120.300 0.034 0.000 2.421 118 Y HA -0.371 4.197 4.550 0.030 0.000 0.292 118 Y C -0.296 175.612 175.900 0.014 0.000 1.136 118 Y CA 3.123 61.240 58.100 0.028 0.000 1.255 118 Y CB 0.287 38.766 38.460 0.033 0.000 0.991 118 Y HN -0.463 8.446 8.280 0.300 -0.449 0.552 119 K N -7.449 113.041 120.400 0.150 0.000 3.096 119 K HA -0.439 3.982 4.320 0.070 -0.059 0.266 119 K C -1.097 175.529 176.600 0.042 0.000 1.043 119 K CA 0.238 56.573 56.287 0.080 0.000 0.758 119 K CB -3.715 28.817 32.500 0.053 0.000 1.260 119 K HN -0.061 8.137 8.250 0.157 0.146 0.481 120 A N -1.654 121.172 122.820 0.009 0.000 2.535 120 A HA -0.197 3.970 4.320 -0.255 0.000 0.290 120 A C -1.590 175.868 177.584 -0.209 0.000 1.270 120 A CA 0.723 52.631 52.037 -0.216 0.000 0.937 120 A CB -0.528 18.262 19.000 -0.350 0.000 1.096 120 A HN -0.118 8.076 8.150 0.072 0.000 0.534 121 A N 0.000 122.710 122.820 -0.183 0.000 2.254 121 A HA 0.000 4.257 4.320 -0.106 0.000 0.244 121 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 121 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 121 A HN 0.000 8.058 8.150 -0.154 0.000 0.486