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 2kie_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMEPPL PVGAQPLATV EGMEMKGPLR EPCALTLAQR NGQYELIIQL DATA SEQUENCE HEKEQHVQDI IPINSHFRCV QEAEETLLID IASNSGcKIR VQGDWIRERR DATA SEQUENCE FEIPDEEHcL KFLSAVLAAQ KAQS 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 P HA 0.040 4.454 4.420 -0.010 0.000 0.222 2 P C -0.196 177.095 177.300 -0.015 0.000 1.147 2 P CA 0.336 63.429 63.100 -0.011 0.000 0.790 2 P CB 0.134 31.826 31.700 -0.012 0.000 0.780 3 L N 0.179 121.393 121.223 -0.015 0.000 2.417 3 L HA 0.011 4.339 4.340 -0.020 0.000 0.268 3 L C 0.922 177.783 176.870 -0.016 0.000 1.158 3 L CA -0.323 54.507 54.840 -0.017 0.000 0.819 3 L CB 0.224 42.273 42.059 -0.016 0.000 1.112 3 L HN -0.781 7.395 8.230 -0.013 0.045 0.458 4 G N -0.286 108.503 108.800 -0.018 0.000 2.616 4 G HA2 0.099 4.051 3.960 -0.014 0.000 0.268 4 G HA3 0.099 4.048 3.960 -0.019 0.000 0.268 4 G C -0.469 174.424 174.900 -0.013 0.000 1.213 4 G CA -0.662 44.429 45.100 -0.016 0.000 0.926 4 G HN 0.014 8.291 8.290 -0.022 0.000 0.523 5 S N -1.116 114.578 115.700 -0.010 0.000 2.474 5 S HA -0.178 4.288 4.470 -0.007 0.000 0.235 5 S C 0.202 174.797 174.600 -0.008 0.000 0.997 5 S CA 1.572 59.768 58.200 -0.007 0.000 0.949 5 S CB 0.283 63.480 63.200 -0.005 0.000 0.766 5 S HN 0.076 8.380 8.310 -0.009 0.000 0.517 6 M N 1.410 121.004 119.600 -0.009 0.000 2.530 6 M HA 0.110 4.586 4.480 -0.008 0.000 0.307 6 M C -1.192 175.099 176.300 -0.014 0.000 1.161 6 M CA -0.764 54.530 55.300 -0.009 0.000 0.903 6 M CB 2.381 34.978 32.600 -0.006 0.000 1.711 6 M HN -0.757 7.478 8.290 -0.011 0.048 0.451 7 E N 3.047 123.239 120.200 -0.014 0.000 2.565 7 E HA -0.124 4.214 4.350 -0.019 0.000 0.268 7 E C -1.339 175.246 176.600 -0.024 0.000 1.000 7 E CA -0.280 56.109 56.400 -0.018 0.000 0.964 7 E CB -0.316 29.375 29.700 -0.015 0.000 0.955 7 E HN 0.151 8.505 8.360 -0.011 0.000 0.459 8 P HA 0.166 4.558 4.420 -0.047 0.000 0.274 8 P C -1.872 175.402 177.300 -0.045 0.000 1.237 8 P CA -1.629 61.445 63.100 -0.043 0.000 0.793 8 P CB 0.288 31.961 31.700 -0.045 0.000 0.977 9 P HA -0.088 4.312 4.420 -0.033 0.000 0.218 9 P C -0.479 176.793 177.300 -0.047 0.000 1.149 9 P CA 0.836 63.904 63.100 -0.054 0.000 0.817 9 P CB 0.335 31.974 31.700 -0.101 0.000 0.785 10 L N -0.390 120.798 121.223 -0.058 0.000 2.472 10 L HA 0.024 4.329 4.340 -0.059 0.000 0.260 10 L C -1.697 175.144 176.870 -0.049 0.000 1.209 10 L CA -1.683 53.123 54.840 -0.058 0.000 0.817 10 L CB -1.083 40.938 42.059 -0.064 0.000 1.106 10 L HN -0.713 7.453 8.230 -0.065 0.025 0.479 11 P HA -0.004 4.394 4.420 -0.037 0.000 0.268 11 P C -0.725 176.549 177.300 -0.044 0.000 1.205 11 P CA -0.136 62.936 63.100 -0.046 0.000 0.771 11 P CB 0.445 32.112 31.700 -0.055 0.000 0.858 12 V N 1.691 121.584 119.914 -0.036 0.000 2.358 12 V HA -0.308 3.791 4.120 -0.034 0.000 0.246 12 V C 1.228 177.299 176.094 -0.038 0.000 1.047 12 V CA 2.340 64.620 62.300 -0.034 0.000 1.035 12 V CB -0.018 31.789 31.823 -0.026 0.000 0.658 12 V HN -0.128 8.044 8.190 -0.031 0.000 0.452 13 G N -3.104 105.672 108.800 -0.040 0.000 2.443 13 G HA2 -0.099 3.836 3.960 -0.042 0.000 0.219 13 G HA3 -0.099 3.835 3.960 -0.044 0.000 0.219 13 G C -0.878 173.987 174.900 -0.058 0.000 1.131 13 G CA 0.174 45.246 45.100 -0.045 0.000 0.775 13 G HN -0.266 8.002 8.290 -0.037 0.000 0.547 14 A N -1.202 121.581 122.820 -0.062 0.000 2.483 14 A HA -0.148 4.120 4.320 -0.086 0.000 0.238 14 A C -0.821 176.722 177.584 -0.068 0.000 1.070 14 A CA 0.621 52.614 52.037 -0.074 0.000 0.770 14 A CB 0.449 19.403 19.000 -0.077 0.000 1.008 14 A HN -0.473 7.517 8.150 -0.057 0.126 0.497 15 Q N 0.509 120.263 119.800 -0.076 0.000 2.644 15 Q HA 0.415 4.722 4.340 -0.054 0.000 0.245 15 Q C -2.090 173.878 176.000 -0.053 0.000 1.064 15 Q CA -3.098 52.666 55.803 -0.064 0.000 0.860 15 Q CB -0.002 28.691 28.738 -0.076 0.000 1.145 15 Q HN -0.216 7.999 8.270 -0.091 0.000 0.515 16 P HA -0.139 4.425 4.420 -0.033 -0.163 0.252 16 P C -0.743 176.548 177.300 -0.016 0.000 1.183 16 P CA 0.717 63.797 63.100 -0.033 0.000 0.973 16 P CB -0.719 30.959 31.700 -0.038 0.000 0.990 17 L N 3.215 124.438 121.223 0.001 0.000 2.056 17 L HA -0.250 4.096 4.340 0.010 0.000 0.207 17 L C 0.331 177.214 176.870 0.021 0.000 1.078 17 L CA 1.705 56.556 54.840 0.019 0.000 0.749 17 L CB 0.129 42.220 42.059 0.053 0.000 0.901 17 L HN 0.414 8.549 8.230 0.001 0.096 0.433 18 A N -5.288 117.551 122.820 0.031 0.000 2.549 18 A HA 0.297 4.627 4.320 0.017 0.000 0.297 18 A C -2.600 175.006 177.584 0.037 0.000 1.061 18 A CA -0.298 51.763 52.037 0.040 0.000 0.690 18 A CB 2.727 21.776 19.000 0.081 0.000 1.287 18 A HN -0.464 7.706 8.150 0.034 0.000 0.402 19 T N 2.152 116.700 114.554 -0.010 0.000 2.921 19 T HA 0.487 4.940 4.350 -0.029 -0.121 0.297 19 T C -1.123 173.507 174.700 -0.118 0.000 1.013 19 T CA -1.335 60.734 62.100 -0.051 0.000 0.990 19 T CB 1.777 70.605 68.868 -0.068 0.000 1.023 19 T HN 0.051 8.273 8.240 -0.030 0.000 0.447 20 V N 2.199 122.032 119.914 -0.135 0.000 3.078 20 V HA 0.538 4.506 4.120 -0.254 0.000 0.311 20 V C -2.328 173.692 176.094 -0.123 0.000 1.138 20 V CA -3.449 58.748 62.300 -0.173 0.000 1.007 20 V CB 3.364 35.097 31.823 -0.150 0.000 1.045 20 V HN 0.494 8.605 8.190 -0.131 0.000 0.432 21 E N 0.060 120.244 120.200 -0.027 0.000 2.134 21 E HA 0.259 4.650 4.350 0.069 0.000 0.278 21 E C -1.076 175.548 176.600 0.040 0.000 0.959 21 E CA -1.288 55.145 56.400 0.055 0.000 0.783 21 E CB 0.890 30.658 29.700 0.113 0.000 1.095 21 E HN 0.394 8.765 8.360 0.017 0.000 0.399 22 G N 1.755 110.574 108.800 0.032 0.000 3.222 22 G HA2 0.737 4.728 3.960 0.036 0.000 0.263 22 G HA3 0.737 4.729 3.960 -0.018 -0.043 0.263 22 G C -2.337 172.624 174.900 0.102 0.000 1.312 22 G CA -1.534 43.586 45.100 0.033 0.000 0.934 22 G HN 0.274 8.495 8.290 0.045 0.096 0.577 23 M N -1.580 118.086 119.600 0.111 0.000 2.267 23 M HA 0.193 4.836 4.480 0.130 -0.085 0.289 23 M C -2.275 174.089 176.300 0.107 0.000 1.043 23 M CA -0.118 55.248 55.300 0.110 0.000 0.928 23 M CB 4.864 37.507 32.600 0.070 0.000 1.613 23 M HN 0.661 8.909 8.290 0.106 0.106 0.450 24 E N 5.393 125.646 120.200 0.090 0.000 2.194 24 E HA 0.329 4.714 4.350 -0.225 -0.170 0.284 24 E C -1.430 175.085 176.600 -0.142 0.000 1.035 24 E CA -1.152 55.202 56.400 -0.078 0.000 0.836 24 E CB 2.134 31.839 29.700 0.008 0.000 1.070 24 E HN 0.263 8.687 8.360 0.107 0.000 0.401 25 M N 6.667 126.130 119.600 -0.229 0.000 2.336 25 M HA 0.486 4.910 4.480 -0.095 0.000 0.342 25 M C -1.420 174.775 176.300 -0.176 0.000 1.128 25 M CA -0.487 54.724 55.300 -0.148 0.000 1.016 25 M CB 2.452 34.989 32.600 -0.104 0.000 1.665 25 M HN 0.152 8.125 8.290 -0.345 0.110 0.445 26 K N 1.095 121.429 120.400 -0.109 0.000 2.426 26 K HA 0.397 4.650 4.320 -0.111 0.000 0.251 26 K C 1.012 177.578 176.600 -0.057 0.000 0.941 26 K CA -1.654 54.579 56.287 -0.091 0.000 0.808 26 K CB 3.680 36.136 32.500 -0.073 0.000 1.265 26 K HN 0.245 8.347 8.250 -0.080 0.100 0.432 27 G N 3.768 112.540 108.800 -0.047 0.000 2.766 27 G HA2 -0.280 3.661 3.960 -0.031 0.000 0.222 27 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.222 27 G C -0.376 174.510 174.900 -0.025 0.000 1.225 27 G CA 2.418 47.500 45.100 -0.031 0.000 0.784 27 G HN 0.576 8.835 8.290 -0.051 0.000 0.631 28 P HA -0.060 4.352 4.420 -0.013 0.000 0.218 28 P C -1.224 176.066 177.300 -0.016 0.000 1.149 28 P CA 0.905 63.995 63.100 -0.016 0.000 0.817 28 P CB 0.069 31.761 31.700 -0.013 0.000 0.785 29 L N -8.909 112.301 121.223 -0.022 0.000 3.133 29 L HA 0.287 4.616 4.340 -0.018 0.000 0.289 29 L C -2.602 174.251 176.870 -0.028 0.000 1.012 29 L CA -1.140 53.688 54.840 -0.020 0.000 1.001 29 L CB 1.180 43.231 42.059 -0.012 0.000 1.580 29 L HN -0.669 7.433 8.230 -0.027 0.112 0.373 30 R N -1.641 118.846 120.500 -0.021 0.000 2.930 30 R HA 0.657 5.046 4.340 -0.043 -0.075 0.257 30 R C -1.326 174.970 176.300 -0.007 0.000 1.107 30 R CA -1.390 54.695 56.100 -0.025 0.000 0.999 30 R CB 3.457 33.744 30.300 -0.021 0.000 1.209 30 R HN 0.234 8.496 8.270 -0.014 0.000 0.486 31 E N -3.198 117.004 120.200 0.004 0.000 2.343 31 E HA 0.455 4.823 4.350 0.030 0.000 0.286 31 E C -2.880 173.760 176.600 0.067 0.000 0.915 31 E CA -2.898 53.520 56.400 0.030 0.000 0.784 31 E CB 1.567 31.281 29.700 0.023 0.000 1.251 31 E HN 0.810 9.063 8.360 -0.007 0.104 0.407 32 P HA -0.108 4.406 4.420 0.156 0.000 0.266 32 P C -1.008 176.441 177.300 0.249 0.000 1.193 32 P CA 0.508 63.725 63.100 0.195 0.000 0.770 32 P CB 0.275 32.099 31.700 0.207 0.000 0.836 33 C N -2.699 116.741 119.300 0.233 0.000 3.292 33 C HA 0.710 5.014 4.460 -0.369 -0.065 0.369 33 C C -2.301 172.659 174.990 -0.050 0.000 1.664 33 C CA -3.325 55.668 59.018 -0.042 0.000 1.204 33 C CB 4.158 31.943 27.740 0.074 0.000 1.978 33 C HN 0.406 8.691 8.230 0.246 0.092 0.435 34 A N -2.235 120.488 122.820 -0.161 0.000 2.517 34 A HA 0.391 4.813 4.320 -0.067 -0.141 0.297 34 A C -2.557 174.913 177.584 -0.191 0.000 1.050 34 A CA -0.612 51.355 52.037 -0.117 0.000 0.694 34 A CB 3.090 22.046 19.000 -0.073 0.000 1.277 34 A HN 0.751 8.784 8.150 -0.194 0.000 0.400 35 L N 2.795 123.848 121.223 -0.284 0.000 2.287 35 L HA 0.524 4.703 4.340 -0.268 0.000 0.287 35 L C -0.624 176.133 176.870 -0.188 0.000 1.022 35 L CA -1.167 53.466 54.840 -0.345 0.000 0.814 35 L CB 1.575 43.161 42.059 -0.788 0.000 1.217 35 L HN 0.053 8.099 8.230 -0.307 0.000 0.420 36 T N 5.720 120.230 114.554 -0.073 0.000 2.881 36 T HA 0.551 5.066 4.350 0.023 -0.151 0.291 36 T C -1.902 172.810 174.700 0.020 0.000 0.990 36 T CA -0.143 61.949 62.100 -0.013 0.000 0.976 36 T CB 1.948 70.781 68.868 -0.058 0.000 0.970 36 T HN 0.528 8.710 8.240 -0.097 0.000 0.438 37 L N 7.991 129.259 121.223 0.075 0.000 2.292 37 L HA 0.398 4.737 4.340 -0.002 0.000 0.284 37 L C -2.531 174.343 176.870 0.008 0.000 1.065 37 L CA -1.425 53.438 54.840 0.038 0.000 0.806 37 L CB 2.425 44.520 42.059 0.060 0.000 1.175 37 L HN 0.503 8.802 8.230 0.115 0.000 0.431 38 A N 5.430 128.235 122.820 -0.024 0.000 2.515 38 A HA 0.623 5.143 4.320 -0.031 -0.218 0.298 38 A C -2.901 174.635 177.584 -0.081 0.000 1.059 38 A CA -1.403 50.606 52.037 -0.047 0.000 0.698 38 A CB 3.967 22.925 19.000 -0.071 0.000 1.289 38 A HN 0.779 8.903 8.150 -0.043 0.000 0.404 39 Q N 2.072 121.795 119.800 -0.129 0.000 2.325 39 Q HA 0.684 4.995 4.340 -0.329 -0.169 0.262 39 Q C -0.986 174.892 176.000 -0.203 0.000 0.968 39 Q CA -1.248 54.397 55.803 -0.263 0.000 0.877 39 Q CB 2.606 31.123 28.738 -0.369 0.000 1.253 39 Q HN 0.033 8.139 8.270 -0.102 0.103 0.448 40 R N 6.934 127.315 120.500 -0.199 0.000 2.575 40 R HA 0.394 4.658 4.340 -0.126 0.000 0.293 40 R C -0.838 175.382 176.300 -0.133 0.000 0.983 40 R CA -0.217 55.798 56.100 -0.141 0.000 0.887 40 R CB 2.781 33.013 30.300 -0.112 0.000 1.184 40 R HN 0.643 8.777 8.270 -0.227 0.000 0.445 41 N N 6.483 125.118 118.700 -0.108 0.000 2.747 41 N HA -0.309 4.388 4.740 -0.072 0.000 0.249 41 N C -0.321 175.127 175.510 -0.104 0.000 1.107 41 N CA 0.456 53.454 53.050 -0.087 0.000 0.707 41 N CB -1.253 37.195 38.487 -0.065 0.000 1.054 41 N HN 0.879 9.200 8.380 -0.100 0.000 0.555 42 G N -6.408 102.304 108.800 -0.146 0.000 2.153 42 G HA2 -0.487 3.355 3.960 -0.197 0.000 0.252 42 G HA3 -0.487 3.407 3.960 -0.110 0.000 0.252 42 G C -0.897 173.876 174.900 -0.211 0.000 0.994 42 G CA 0.351 45.352 45.100 -0.166 0.000 0.698 42 G HN 0.238 8.414 8.290 -0.158 0.019 0.521 43 Q N -1.327 118.323 119.800 -0.251 0.000 2.433 43 Q HA 0.329 4.585 4.340 -0.141 0.000 0.279 43 Q C -2.350 173.436 176.000 -0.357 0.000 1.105 43 Q CA -2.466 53.210 55.803 -0.212 0.000 0.815 43 Q CB 3.264 31.948 28.738 -0.090 0.000 1.403 43 Q HN -0.680 7.275 8.270 -0.233 0.175 0.435 44 Y N 0.882 121.138 120.300 -0.072 0.000 2.323 44 Y HA 0.224 4.718 4.550 -0.093 0.000 0.331 44 Y C -0.399 175.411 175.900 -0.149 0.000 1.092 44 Y CA -0.712 57.330 58.100 -0.097 0.000 1.150 44 Y CB 1.695 40.105 38.460 -0.082 0.000 1.200 44 Y HN 0.524 8.900 8.280 0.160 0.000 0.472 45 E N 0.635 120.803 120.200 -0.055 0.000 2.343 45 E HA 0.318 4.607 4.350 -0.260 -0.094 0.278 45 E C -2.686 173.773 176.600 -0.235 0.000 0.910 45 E CA -1.555 54.727 56.400 -0.196 0.000 0.757 45 E CB 4.312 33.891 29.700 -0.201 0.000 1.218 45 E HN 0.816 9.157 8.360 -0.031 0.000 0.435 46 L N 4.053 125.038 121.223 -0.397 0.000 2.272 46 L HA 0.421 4.641 4.340 -0.201 0.000 0.289 46 L C -2.170 174.520 176.870 -0.301 0.000 1.032 46 L CA -0.965 53.670 54.840 -0.342 0.000 0.810 46 L CB 2.444 44.191 42.059 -0.519 0.000 1.205 46 L HN 0.253 8.155 8.230 -0.547 0.000 0.422 47 I N 6.868 127.319 120.570 -0.198 0.000 2.354 47 I HA 0.470 4.694 4.170 -0.217 -0.185 0.292 47 I C -1.071 174.947 176.117 -0.166 0.000 0.989 47 I CA -1.051 60.139 61.300 -0.183 0.000 1.188 47 I CB 1.874 39.789 38.000 -0.142 0.000 1.342 47 I HN 0.732 8.855 8.210 -0.146 0.000 0.457 48 I N 7.551 128.021 120.570 -0.168 0.000 2.339 48 I HA 0.340 4.515 4.170 -0.208 -0.131 0.290 48 I C -1.324 174.733 176.117 -0.099 0.000 0.994 48 I CA -0.970 60.230 61.300 -0.168 0.000 1.191 48 I CB 1.136 39.022 38.000 -0.189 0.000 1.343 48 I HN 0.057 8.170 8.210 -0.163 0.000 0.458 49 Q N 6.358 126.090 119.800 -0.114 0.000 2.307 49 Q HA 0.591 5.085 4.340 -0.045 -0.181 0.262 49 Q C -1.118 174.792 176.000 -0.149 0.000 0.961 49 Q CA -1.706 54.039 55.803 -0.096 0.000 0.882 49 Q CB 3.026 31.698 28.738 -0.109 0.000 1.264 49 Q HN 0.647 8.829 8.270 -0.146 0.000 0.446 50 L N 3.159 124.330 121.223 -0.086 0.000 2.282 50 L HA 0.212 4.470 4.340 -0.137 0.000 0.288 50 L C 0.891 177.659 176.870 -0.170 0.000 1.033 50 L CA -1.018 53.756 54.840 -0.111 0.000 0.807 50 L CB 1.006 43.053 42.059 -0.020 0.000 1.209 50 L HN 0.159 8.373 8.230 -0.027 0.000 0.423 51 H N 5.227 124.302 119.070 0.008 0.000 3.383 51 H HA -0.069 4.308 4.556 -0.297 0.000 0.283 51 H C -0.234 174.958 175.328 -0.226 0.000 1.218 51 H CA -0.539 55.436 56.048 -0.122 0.000 1.223 51 H CB -2.419 27.357 29.762 0.022 0.000 1.352 51 H HN 0.074 8.244 8.280 -0.183 0.000 0.654 52 E N 1.034 121.135 120.200 -0.165 0.000 2.534 52 E HA -0.276 4.042 4.350 -0.052 0.000 0.264 52 E C 0.515 177.030 176.600 -0.141 0.000 0.981 52 E CA 0.496 56.827 56.400 -0.115 0.000 0.948 52 E CB 0.826 30.467 29.700 -0.098 0.000 0.934 52 E HN -0.171 7.927 8.360 -0.188 0.149 0.459 53 K N 3.701 124.059 120.400 -0.069 0.000 2.097 53 K HA -0.244 4.044 4.320 -0.054 0.000 0.206 53 K C 1.324 177.892 176.600 -0.054 0.000 1.049 53 K CA 2.251 58.507 56.287 -0.052 0.000 0.933 53 K CB -0.167 32.319 32.500 -0.025 0.000 0.717 53 K HN 0.298 8.521 8.250 -0.044 0.000 0.442 54 E N -0.500 119.671 120.200 -0.048 0.000 1.998 54 E HA -0.157 4.183 4.350 -0.017 0.000 0.195 54 E C 0.786 177.365 176.600 -0.036 0.000 0.994 54 E CA 1.557 57.939 56.400 -0.030 0.000 0.835 54 E CB 0.426 30.115 29.700 -0.018 0.000 0.786 54 E HN -0.169 8.164 8.360 -0.046 0.000 0.467 55 Q N -3.046 116.724 119.800 -0.050 0.000 2.377 55 Q HA 0.168 4.504 4.340 -0.007 0.000 0.279 55 Q C -2.128 173.834 176.000 -0.064 0.000 1.049 55 Q CA -0.951 54.837 55.803 -0.025 0.000 0.825 55 Q CB 2.218 30.973 28.738 0.029 0.000 1.401 55 Q HN -0.469 7.770 8.270 -0.051 0.000 0.404 56 H N 2.208 121.290 119.070 0.020 0.000 3.253 56 H HA -0.103 4.677 4.556 -0.003 -0.226 0.250 56 H C 0.066 175.388 175.328 -0.009 0.000 1.051 56 H CA 0.626 56.674 56.048 0.001 0.000 1.458 56 H CB -0.234 29.528 29.762 -0.000 0.000 1.549 56 H HN 0.241 8.647 8.280 0.211 0.000 0.506 57 V N 4.941 124.886 119.914 0.052 0.000 2.637 57 V HA -0.153 3.993 4.120 0.043 0.000 0.296 57 V C -0.474 175.642 176.094 0.036 0.000 1.046 57 V CA 0.176 62.500 62.300 0.040 0.000 1.066 57 V CB 0.530 32.370 31.823 0.028 0.000 0.968 57 V HN 0.050 8.242 8.190 0.004 0.000 0.483 58 Q N 6.162 125.979 119.800 0.028 0.000 2.390 58 Q HA 0.028 4.360 4.340 -0.013 0.000 0.249 58 Q C -1.181 174.814 176.000 -0.008 0.000 0.996 58 Q CA -0.377 55.426 55.803 -0.000 0.000 0.899 58 Q CB 0.745 29.480 28.738 -0.005 0.000 1.216 58 Q HN 0.278 8.568 8.270 0.034 0.000 0.465 59 D N 8.865 129.245 120.400 -0.033 0.000 2.392 59 D HA 0.266 4.906 4.640 -0.001 0.000 0.228 59 D C -1.414 174.783 176.300 -0.172 0.000 1.074 59 D CA -1.065 52.907 54.000 -0.046 0.000 0.838 59 D CB 1.321 42.121 40.800 0.001 0.000 1.067 59 D HN -0.197 8.148 8.370 -0.043 0.000 0.511 60 I N 3.703 124.100 120.570 -0.287 0.000 2.291 60 I HA 0.031 3.982 4.170 -0.365 0.000 0.292 60 I C -0.985 174.601 176.117 -0.886 0.000 1.064 60 I CA -1.620 59.389 61.300 -0.485 0.000 1.269 60 I CB -0.674 37.062 38.000 -0.440 0.000 1.418 60 I HN 0.356 8.436 8.210 -0.216 0.000 0.485 61 I N 8.516 128.686 120.570 -0.666 0.000 2.460 61 I HA 0.409 3.921 4.170 -1.096 0.000 0.277 61 I C -2.022 173.707 176.117 -0.646 0.000 1.057 61 I CA -4.522 56.345 61.300 -0.721 0.000 1.179 61 I CB 0.167 37.933 38.000 -0.391 0.000 1.329 61 I HN 0.268 8.185 8.210 -0.487 0.000 0.478 62 P HA -0.025 4.203 4.420 -0.320 0.000 0.266 62 P C -1.258 175.860 177.300 -0.303 0.000 1.195 62 P CA -0.131 62.772 63.100 -0.329 0.000 0.768 62 P CB 0.304 31.916 31.700 -0.147 0.000 0.838 63 I N 4.167 124.579 120.570 -0.263 0.000 2.352 63 I HA -0.156 3.898 4.170 -0.195 0.000 0.290 63 I C -1.630 174.540 176.117 0.087 0.000 1.036 63 I CA 0.584 61.807 61.300 -0.128 0.000 1.336 63 I CB -0.650 37.285 38.000 -0.108 0.000 1.407 63 I HN -0.101 7.983 8.210 -0.209 0.000 0.497 64 N N 6.151 124.983 118.700 0.221 0.000 3.465 64 N HA 0.112 5.115 4.740 0.093 -0.207 0.332 64 N C -1.598 174.000 175.510 0.146 0.000 1.492 64 N CA -0.838 52.287 53.050 0.125 0.000 0.867 64 N CB 0.530 39.036 38.487 0.032 0.000 1.899 64 N HN -0.697 7.939 8.380 0.427 0.000 0.502 65 S N -1.379 114.356 115.700 0.059 0.000 2.368 65 S HA -0.224 4.296 4.470 0.084 0.000 0.225 65 S C 0.795 175.528 174.600 0.221 0.000 1.030 65 S CA 2.437 60.694 58.200 0.095 0.000 0.999 65 S CB -0.183 63.052 63.200 0.058 0.000 0.844 65 S HN 0.148 8.450 8.310 -0.012 0.000 0.459 66 H N -2.824 116.329 119.070 0.139 0.000 2.421 66 H HA -0.264 4.358 4.556 0.111 0.000 0.298 66 H C -0.501 174.943 175.328 0.193 0.000 1.087 66 H CA 1.478 57.620 56.048 0.157 0.000 1.330 66 H CB 0.263 30.144 29.762 0.200 0.000 1.388 66 H HN -0.438 7.966 8.280 0.053 -0.092 0.526 67 F N -0.237 119.835 119.950 0.202 0.000 2.411 67 F HA 0.160 4.773 4.527 0.143 0.000 0.350 67 F C -1.230 174.618 175.800 0.079 0.000 1.114 67 F CA -0.266 57.810 58.000 0.126 0.000 1.135 67 F CB 1.377 40.422 39.000 0.075 0.000 1.120 67 F HN -0.555 8.212 8.300 0.431 -0.208 0.495 68 R N 6.665 126.653 120.500 -0.852 0.000 2.673 68 R HA 0.331 4.332 4.340 -0.565 0.000 0.281 68 R C -2.375 173.442 176.300 -0.805 0.000 0.991 68 R CA -1.433 54.262 56.100 -0.675 0.000 0.896 68 R CB 4.686 34.831 30.300 -0.258 0.000 1.201 68 R HN -0.107 7.719 8.270 -0.740 0.000 0.457 69 C N 5.077 124.062 119.300 -0.525 0.000 2.294 69 C HA 0.577 5.050 4.460 -0.235 -0.154 0.319 69 C C -1.449 173.471 174.990 -0.118 0.000 1.164 69 C CA -2.566 56.291 59.018 -0.268 0.000 1.497 69 C CB 0.803 28.459 27.740 -0.140 0.000 2.061 69 C HN 0.664 8.657 8.230 -0.396 0.000 0.438 70 V N 5.765 125.638 119.914 -0.067 0.000 2.370 70 V HA 0.341 4.439 4.120 -0.038 0.000 0.279 70 V C -2.153 173.948 176.094 0.012 0.000 1.029 70 V CA -2.161 60.121 62.300 -0.029 0.000 0.870 70 V CB 1.213 33.020 31.823 -0.027 0.000 0.984 70 V HN -0.231 7.921 8.190 -0.063 0.000 0.451 71 Q N 8.483 128.292 119.800 0.013 0.000 2.361 71 Q HA -0.047 4.486 4.340 0.060 -0.156 0.250 71 Q C 0.332 176.349 176.000 0.028 0.000 1.023 71 Q CA -0.802 55.023 55.803 0.035 0.000 0.915 71 Q CB -0.083 28.673 28.738 0.030 0.000 1.238 71 Q HN 0.087 8.465 8.270 -0.002 -0.109 0.451 72 E N 5.469 125.690 120.200 0.035 0.000 2.160 72 E HA -0.384 3.982 4.350 0.026 0.000 0.180 72 E C -1.709 174.900 176.600 0.015 0.000 1.452 72 E CA 1.338 57.753 56.400 0.026 0.000 0.683 72 E CB -1.392 28.324 29.700 0.026 0.000 1.072 72 E HN -0.012 8.377 8.360 0.048 0.000 0.332 73 A N -0.103 122.723 122.820 0.011 0.000 2.522 73 A HA 0.092 4.414 4.320 0.004 0.000 0.291 73 A C -0.862 176.722 177.584 -0.001 0.000 1.039 73 A CA -0.361 51.678 52.037 0.004 0.000 0.643 73 A CB 1.460 20.460 19.000 0.001 0.000 1.310 73 A HN -0.701 7.456 8.150 0.013 0.000 0.436 74 E N -0.573 119.625 120.200 -0.003 0.000 2.072 74 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 74 E C -0.161 176.432 176.600 -0.012 0.000 0.985 74 E CA 2.337 58.734 56.400 -0.006 0.000 0.801 74 E CB 0.498 30.196 29.700 -0.005 0.000 0.750 74 E HN 0.368 8.727 8.360 -0.002 0.000 0.452 75 E N -2.796 117.396 120.200 -0.013 0.000 2.762 75 E HA 0.058 4.390 4.350 -0.029 0.000 0.384 75 E C -1.713 174.874 176.600 -0.020 0.000 1.086 75 E CA -0.173 56.215 56.400 -0.021 0.000 0.769 75 E CB -0.106 29.583 29.700 -0.019 0.000 1.560 75 E HN -0.329 8.025 8.360 -0.010 0.000 0.384 76 T N 3.652 118.193 114.554 -0.021 0.000 3.278 76 T HA 0.302 4.641 4.350 -0.018 0.000 0.246 76 T C 0.871 175.554 174.700 -0.029 0.000 1.281 76 T CA -0.043 62.045 62.100 -0.020 0.000 1.281 76 T CB -0.243 68.618 68.868 -0.011 0.000 1.064 76 T HN 0.190 8.416 8.240 -0.022 0.000 0.628 77 L N 0.257 121.457 121.223 -0.037 0.000 2.093 77 L HA -0.153 4.152 4.340 -0.057 0.000 0.208 77 L C 1.163 178.007 176.870 -0.043 0.000 1.085 77 L CA 1.702 56.513 54.840 -0.049 0.000 0.755 77 L CB -0.032 41.995 42.059 -0.053 0.000 0.904 77 L HN -0.429 7.724 8.230 -0.035 0.056 0.435 78 L N -3.794 117.409 121.223 -0.034 0.000 2.046 78 L HA -0.257 4.062 4.340 -0.036 0.000 0.208 78 L C 0.314 177.165 176.870 -0.031 0.000 1.077 78 L CA 1.773 56.594 54.840 -0.032 0.000 0.747 78 L CB -0.104 41.941 42.059 -0.024 0.000 0.896 78 L HN -0.356 7.842 8.230 -0.029 0.014 0.432 79 I N -3.126 117.429 120.570 -0.025 0.000 2.433 79 I HA -0.005 4.152 4.170 -0.023 0.000 0.292 79 I C -1.433 174.673 176.117 -0.018 0.000 1.001 79 I CA -0.460 60.828 61.300 -0.020 0.000 1.119 79 I CB 1.263 39.256 38.000 -0.013 0.000 1.289 79 I HN -0.671 7.525 8.210 -0.023 0.000 0.438 80 D N 3.371 123.760 120.400 -0.018 0.000 2.097 80 D HA 0.090 4.730 4.640 0.000 0.000 0.325 80 D C 1.068 177.371 176.300 0.004 0.000 1.087 80 D CA 1.383 55.378 54.000 -0.009 0.000 0.917 80 D CB 2.303 43.085 40.800 -0.030 0.000 1.784 80 D HN 0.333 8.690 8.370 -0.021 0.000 0.532 81 I N 1.225 121.793 120.570 -0.004 0.000 2.226 81 I HA -0.486 3.696 4.170 0.020 0.000 0.245 81 I C 0.848 176.973 176.117 0.014 0.000 1.100 81 I CA 3.466 64.771 61.300 0.008 0.000 1.374 81 I CB 0.085 38.085 38.000 -0.000 0.000 1.057 81 I HN -0.047 8.153 8.210 -0.016 0.000 0.413 82 A N -3.804 119.020 122.820 0.007 0.000 2.009 82 A HA -0.265 4.059 4.320 0.007 0.000 0.222 82 A C 1.052 178.644 177.584 0.014 0.000 1.175 82 A CA 2.240 54.282 52.037 0.008 0.000 0.651 82 A CB -0.765 18.238 19.000 0.004 0.000 0.815 82 A HN -0.100 8.050 8.150 0.001 0.000 0.459 83 S N -1.974 113.737 115.700 0.019 0.000 3.208 83 S HA 0.050 4.532 4.470 0.022 0.000 0.195 83 S C -1.213 173.408 174.600 0.036 0.000 1.394 83 S CA -2.080 56.136 58.200 0.025 0.000 1.127 83 S CB -1.361 61.855 63.200 0.027 0.000 1.282 83 S HN -0.531 7.646 8.310 0.018 0.144 0.513 84 N N 2.952 121.672 118.700 0.033 0.000 2.374 84 N HA -0.053 4.720 4.740 0.056 0.000 0.284 84 N C -0.279 175.254 175.510 0.037 0.000 1.280 84 N CA 0.727 53.802 53.050 0.042 0.000 0.963 84 N CB 0.800 39.308 38.487 0.035 0.000 1.141 84 N HN -0.748 7.589 8.380 0.026 0.058 0.565 85 S N -2.073 113.649 115.700 0.037 0.000 3.644 85 S HA -0.246 4.237 4.470 0.023 0.000 0.584 85 S C -0.243 174.377 174.600 0.034 0.000 0.658 85 S CA 0.893 59.110 58.200 0.028 0.000 1.414 85 S CB -0.336 62.876 63.200 0.020 0.000 0.901 85 S HN 0.301 8.636 8.310 0.042 0.000 0.867 86 G N 1.938 110.762 108.800 0.040 0.000 2.460 86 G HA2 -0.363 3.850 3.960 0.048 0.000 0.259 86 G HA3 -0.363 3.618 3.960 0.035 0.000 0.259 86 G C -0.179 174.756 174.900 0.059 0.000 0.959 86 G CA 0.378 45.505 45.100 0.045 0.000 1.330 86 G HN 0.146 8.460 8.290 0.040 0.000 0.451 87 c N 0.584 119.234 118.600 0.083 0.000 2.369 87 c HA 0.151 4.769 4.570 0.081 0.000 0.358 87 c C -0.356 173.803 174.090 0.115 0.000 1.274 87 c CA -1.638 54.752 56.329 0.102 0.000 1.935 87 c CB 0.257 42.850 42.510 0.139 0.000 2.431 87 c HN -0.423 7.861 8.230 0.091 0.000 0.545 88 K N 3.390 123.851 120.400 0.101 0.000 2.274 88 K HA 0.878 5.450 4.320 0.127 -0.176 0.262 88 K C -0.890 175.787 176.600 0.127 0.000 0.961 88 K CA -1.128 55.224 56.287 0.108 0.000 0.833 88 K CB 1.674 34.215 32.500 0.068 0.000 1.102 88 K HN 0.346 8.646 8.250 0.084 0.000 0.436 89 I N -0.583 120.097 120.570 0.184 0.000 2.892 89 I HA 0.943 5.394 4.170 0.125 -0.206 0.306 89 I C -1.940 174.310 176.117 0.223 0.000 1.078 89 I CA -2.977 58.436 61.300 0.189 0.000 1.032 89 I CB 4.494 42.637 38.000 0.239 0.000 1.229 89 I HN 0.830 9.174 8.210 0.224 0.000 0.435 90 R N 0.133 120.729 120.500 0.159 0.000 2.686 90 R HA 0.721 5.346 4.340 0.231 -0.147 0.286 90 R C -0.927 175.454 176.300 0.136 0.000 0.969 90 R CA -1.659 54.537 56.100 0.160 0.000 0.898 90 R CB 3.138 33.478 30.300 0.067 0.000 1.183 90 R HN -0.161 8.170 8.270 0.103 0.000 0.456 91 V N 2.457 122.507 119.914 0.227 0.000 2.495 91 V HA 0.836 5.161 4.120 -0.059 -0.241 0.298 91 V C -1.481 174.695 176.094 0.137 0.000 1.031 91 V CA -2.073 60.314 62.300 0.146 0.000 0.871 91 V CB 2.613 34.636 31.823 0.333 0.000 0.988 91 V HN 0.076 8.458 8.190 0.321 0.000 0.432 92 Q N 4.052 123.885 119.800 0.055 0.000 2.315 92 Q HA 0.318 4.818 4.340 0.122 -0.087 0.273 92 Q C -1.752 174.314 176.000 0.109 0.000 1.053 92 Q CA -1.589 54.264 55.803 0.083 0.000 0.817 92 Q CB 3.465 32.225 28.738 0.037 0.000 1.326 92 Q HN -0.034 8.204 8.270 -0.053 0.000 0.423 93 G N 1.204 110.094 108.800 0.150 0.000 2.341 93 G HA2 0.112 4.178 3.960 0.111 0.000 0.299 93 G HA3 0.112 4.299 3.960 0.292 -0.052 0.299 93 G C -2.121 172.866 174.900 0.145 0.000 1.274 93 G CA 0.521 45.729 45.100 0.180 0.000 0.853 93 G HN 0.392 8.767 8.290 0.141 0.000 0.493 94 D N 1.143 121.618 120.400 0.125 0.000 2.117 94 D HA -0.238 4.371 4.640 -0.052 0.000 0.197 94 D C 1.642 177.950 176.300 0.013 0.000 0.987 94 D CA 2.641 56.639 54.000 -0.003 0.000 0.829 94 D CB -0.022 40.724 40.800 -0.090 0.000 0.961 94 D HN 0.445 8.922 8.370 0.178 0.000 0.460 95 W N -2.471 118.880 121.300 0.086 0.000 2.363 95 W HA -0.164 4.536 4.660 0.066 0.000 0.296 95 W C 0.160 176.727 176.519 0.080 0.000 1.212 95 W CA 0.426 57.821 57.345 0.083 0.000 1.260 95 W CB 0.395 29.915 29.460 0.099 0.000 1.131 95 W HN -0.381 8.121 8.180 0.538 0.000 0.530 96 I N -9.429 111.324 120.570 0.305 0.000 2.722 96 I HA 0.383 4.654 4.170 0.167 0.000 0.295 96 I C -0.295 175.910 176.117 0.147 0.000 1.161 96 I CA -2.769 58.657 61.300 0.210 0.000 1.032 96 I CB 2.943 41.092 38.000 0.247 0.000 1.244 96 I HN -0.786 7.609 8.210 0.332 0.014 0.421 97 R N 3.573 124.131 120.500 0.096 0.000 2.062 97 R HA -0.197 4.175 4.340 0.052 0.000 0.231 97 R C -0.455 175.885 176.300 0.067 0.000 1.136 97 R CA 2.287 58.425 56.100 0.062 0.000 0.948 97 R CB 0.737 31.059 30.300 0.037 0.000 0.845 97 R HN 0.436 8.760 8.270 0.090 0.000 0.430 98 E N -2.862 117.380 120.200 0.071 0.000 2.597 98 E HA 0.351 4.986 4.350 0.089 -0.232 0.310 98 E C -1.613 175.011 176.600 0.039 0.000 0.970 98 E CA -0.686 55.751 56.400 0.062 0.000 0.819 98 E CB 2.131 31.849 29.700 0.030 0.000 1.267 98 E HN -0.620 7.783 8.360 0.071 0.000 0.411 99 R N 2.236 122.763 120.500 0.044 0.000 2.698 99 R HA 0.396 4.646 4.340 -0.151 0.000 0.275 99 R C -1.776 174.346 176.300 -0.297 0.000 1.001 99 R CA -0.934 55.092 56.100 -0.124 0.000 0.896 99 R CB 3.947 34.207 30.300 -0.068 0.000 1.218 99 R HN -0.029 8.309 8.270 0.113 0.000 0.462 100 R N -0.078 120.097 120.500 -0.541 0.000 2.604 100 R HA 0.661 5.008 4.340 -0.182 -0.117 0.287 100 R C -0.858 174.909 176.300 -0.888 0.000 0.970 100 R CA -0.892 54.941 56.100 -0.445 0.000 0.946 100 R CB 2.530 32.704 30.300 -0.210 0.000 1.127 100 R HN -0.174 7.797 8.270 -0.497 0.000 0.473 101 F N -0.383 119.593 119.950 0.045 0.000 2.601 101 F HA 0.580 5.290 4.527 0.021 -0.170 0.309 101 F C -1.490 174.330 175.800 0.034 0.000 1.089 101 F CA -1.070 56.951 58.000 0.035 0.000 0.940 101 F CB 4.940 43.967 39.000 0.046 0.000 1.273 101 F HN 0.602 8.964 8.300 0.103 0.000 0.450 102 E N 0.261 120.577 120.200 0.194 0.000 2.383 102 E HA 0.878 5.518 4.350 0.133 -0.211 0.275 102 E C -1.850 174.796 176.600 0.077 0.000 0.918 102 E CA -1.895 54.576 56.400 0.117 0.000 0.764 102 E CB 5.061 34.805 29.700 0.073 0.000 1.252 102 E HN 0.347 8.831 8.360 0.206 0.000 0.449 103 I N 2.306 122.915 120.570 0.064 0.000 2.521 103 I HA 0.536 4.723 4.170 0.028 0.000 0.277 103 I C -1.686 174.463 176.117 0.053 0.000 1.054 103 I CA -3.078 58.246 61.300 0.041 0.000 1.117 103 I CB 1.500 39.512 38.000 0.019 0.000 1.217 103 I HN 0.122 8.382 8.210 0.084 0.000 0.469 104 P HA -0.010 4.429 4.420 0.030 0.000 0.233 104 P C -1.007 176.301 177.300 0.013 0.000 1.167 104 P CA 0.667 63.784 63.100 0.028 0.000 0.770 104 P CB 0.260 31.973 31.700 0.022 0.000 0.837 105 D N 0.344 120.754 120.400 0.016 0.000 2.393 105 D HA 0.130 4.722 4.640 -0.081 0.000 0.232 105 D C -0.041 176.253 176.300 -0.011 0.000 1.192 105 D CA -0.584 53.389 54.000 -0.045 0.000 0.882 105 D CB -0.131 40.617 40.800 -0.087 0.000 1.038 105 D HN -0.251 8.084 8.370 0.043 0.061 0.499 106 E N 5.506 125.693 120.200 -0.020 0.000 2.038 106 E HA -0.539 3.838 4.350 0.045 0.000 0.195 106 E C 1.182 177.797 176.600 0.026 0.000 1.000 106 E CA 4.131 60.539 56.400 0.015 0.000 0.803 106 E CB 0.536 30.237 29.700 0.003 0.000 0.750 106 E HN -0.088 8.249 8.360 -0.037 0.000 0.448 107 E N -1.924 118.259 120.200 -0.029 0.000 2.097 107 E HA -0.340 4.031 4.350 0.034 0.000 0.196 107 E C 2.230 178.908 176.600 0.130 0.000 1.000 107 E CA 3.100 59.505 56.400 0.009 0.000 0.804 107 E CB -1.346 28.320 29.700 -0.057 0.000 0.740 107 E HN 0.523 8.836 8.360 -0.078 0.000 0.454 108 H N -0.626 118.473 119.070 0.049 0.000 2.389 108 H HA -0.187 4.406 4.556 0.062 0.000 0.299 108 H C 2.177 177.572 175.328 0.112 0.000 1.081 108 H CA 2.215 58.301 56.048 0.063 0.000 1.345 108 H CB 0.075 29.860 29.762 0.037 0.000 1.393 108 H HN -0.185 8.046 8.280 -0.076 0.003 0.520 109 c N 0.657 119.400 118.600 0.239 0.000 2.413 109 c HA -0.368 4.403 4.570 0.334 0.000 0.277 109 c C 1.998 176.221 174.090 0.222 0.000 1.265 109 c CA 4.668 61.146 56.329 0.248 0.000 1.752 109 c CB -1.746 40.868 42.510 0.173 0.000 1.998 109 c HN 0.468 8.615 8.230 0.185 0.193 0.489 110 L N -1.368 119.946 121.223 0.151 0.000 2.017 110 L HA -0.510 3.877 4.340 0.079 0.000 0.208 110 L C 2.108 179.036 176.870 0.095 0.000 1.073 110 L CA 3.913 58.813 54.840 0.100 0.000 0.745 110 L CB -0.632 41.472 42.059 0.074 0.000 0.894 110 L HN 0.140 8.440 8.230 0.141 0.014 0.432 111 K N -0.801 119.676 120.400 0.128 0.000 2.057 111 K HA -0.265 4.093 4.320 0.064 0.000 0.206 111 K C 2.834 179.503 176.600 0.115 0.000 1.050 111 K CA 3.144 59.493 56.287 0.104 0.000 0.935 111 K CB -0.181 32.384 32.500 0.108 0.000 0.715 111 K HN -0.810 7.535 8.250 0.157 0.000 0.439 112 F N 1.425 121.392 119.950 0.029 0.000 2.102 112 F HA -0.332 4.197 4.527 0.004 0.000 0.298 112 F C 1.343 177.155 175.800 0.020 0.000 1.105 112 F CA 3.158 61.169 58.000 0.018 0.000 1.239 112 F CB 0.115 39.132 39.000 0.028 0.000 0.991 112 F HN -0.172 8.323 8.300 0.325 0.000 0.474 113 L N -2.694 118.423 121.223 -0.176 0.000 2.056 113 L HA -0.495 3.517 4.340 -0.547 0.000 0.207 113 L C 2.238 178.986 176.870 -0.204 0.000 1.078 113 L CA 3.203 57.877 54.840 -0.276 0.000 0.749 113 L CB -0.544 41.489 42.059 -0.043 0.000 0.901 113 L HN 0.575 8.769 8.230 0.131 0.114 0.433 114 S N 0.263 115.902 115.700 -0.102 0.000 2.356 114 S HA -0.317 4.107 4.470 -0.076 0.000 0.223 114 S C 1.973 176.509 174.600 -0.107 0.000 1.032 114 S CA 3.257 61.410 58.200 -0.078 0.000 1.005 114 S CB -1.024 62.159 63.200 -0.029 0.000 0.867 114 S HN 0.164 8.339 8.310 -0.046 0.107 0.449 115 A N 1.585 124.341 122.820 -0.107 0.000 1.873 115 A HA -0.180 4.097 4.320 -0.072 0.000 0.215 115 A C 2.187 179.671 177.584 -0.167 0.000 1.186 115 A CA 2.905 54.883 52.037 -0.098 0.000 0.616 115 A CB -0.664 18.313 19.000 -0.037 0.000 0.823 115 A HN 0.157 8.149 8.150 -0.086 0.107 0.442 116 V N -0.690 119.061 119.914 -0.271 0.000 2.343 116 V HA -0.391 3.611 4.120 -0.197 0.000 0.247 116 V C 1.881 177.851 176.094 -0.207 0.000 1.051 116 V CA 4.145 66.277 62.300 -0.279 0.000 1.036 116 V CB -0.540 30.971 31.823 -0.520 0.000 0.654 116 V HN -0.155 7.821 8.190 -0.358 0.000 0.451 117 L N 0.826 121.924 121.223 -0.207 0.000 2.046 117 L HA -0.224 4.041 4.340 -0.125 0.000 0.208 117 L C 1.509 178.290 176.870 -0.148 0.000 1.077 117 L CA 2.818 57.570 54.840 -0.147 0.000 0.747 117 L CB -0.904 41.082 42.059 -0.122 0.000 0.896 117 L HN 0.221 8.192 8.230 -0.246 0.112 0.432 118 A N -1.813 120.908 122.820 -0.164 0.000 1.933 118 A HA -0.382 3.852 4.320 -0.142 0.000 0.218 118 A C 1.879 179.282 177.584 -0.301 0.000 1.175 118 A CA 3.119 55.047 52.037 -0.182 0.000 0.628 118 A CB -1.207 17.703 19.000 -0.150 0.000 0.814 118 A HN 0.044 8.099 8.150 -0.158 0.000 0.444 119 A N -1.540 121.039 122.820 -0.402 0.000 1.877 119 A HA -0.361 3.219 4.320 -1.233 0.000 0.216 119 A C 2.433 179.791 177.584 -0.377 0.000 1.186 119 A CA 3.065 54.689 52.037 -0.690 0.000 0.620 119 A CB -0.848 17.822 19.000 -0.550 0.000 0.822 119 A HN -0.224 7.639 8.150 -0.308 0.102 0.443 120 Q N -2.032 117.659 119.800 -0.181 0.000 2.123 120 Q HA -0.348 3.968 4.340 -0.041 0.000 0.199 120 Q C 2.545 178.494 176.000 -0.086 0.000 0.966 120 Q CA 2.803 58.561 55.803 -0.075 0.000 0.845 120 Q CB 0.025 28.754 28.738 -0.015 0.000 0.907 120 Q HN -0.265 7.906 8.270 -0.165 0.000 0.439 121 K N 0.337 120.671 120.400 -0.109 0.000 2.026 121 K HA -0.298 3.984 4.320 -0.062 0.000 0.208 121 K C 1.764 178.313 176.600 -0.084 0.000 1.048 121 K CA 2.658 58.894 56.287 -0.085 0.000 0.929 121 K CB -0.003 32.445 32.500 -0.087 0.000 0.713 121 K HN 0.155 8.217 8.250 -0.133 0.108 0.439 122 A N -2.288 120.456 122.820 -0.126 0.000 1.933 122 A HA -0.232 4.048 4.320 -0.066 0.000 0.218 122 A C 2.053 179.602 177.584 -0.057 0.000 1.175 122 A CA 2.553 54.530 52.037 -0.099 0.000 0.628 122 A CB -0.113 18.797 19.000 -0.150 0.000 0.814 122 A HN -0.099 7.837 8.150 -0.181 0.105 0.444 123 Q N -3.124 116.637 119.800 -0.065 0.000 2.123 123 Q HA -0.205 4.139 4.340 0.006 0.000 0.199 123 Q C 0.910 176.904 176.000 -0.010 0.000 0.966 123 Q CA 2.114 57.907 55.803 -0.015 0.000 0.845 123 Q CB 1.062 29.800 28.738 -0.000 0.000 0.907 123 Q HN -0.536 7.587 8.270 -0.111 0.080 0.439 124 S N 0.000 115.688 115.700 -0.020 0.000 2.498 124 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 124 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 124 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 124 S HN 0.000 8.289 8.310 -0.034 0.000 0.517