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 2yub_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVQD QLPYSVTLIS MPATTECRRG FSVTVESASS NYATTVQVKE DATA SEQUENCE VNRMHISPNN RNAIHPGDRI LEINGTPVRT LRVEEVEDAI KQTSQTLQLL DATA SEQUENCE IEHDPVPQRL DQSGPSSG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 1.333 117.038 115.700 0.008 0.000 2.492 2 S HA -0.078 4.398 4.470 0.009 0.000 0.234 2 S C 0.138 174.745 174.600 0.011 0.000 1.050 2 S CA 1.185 59.390 58.200 0.009 0.000 1.203 2 S CB 0.267 63.472 63.200 0.010 0.000 1.161 2 S HN 0.008 8.322 8.310 0.008 0.000 0.417 3 S N -1.434 114.274 115.700 0.013 0.000 2.747 3 S HA 0.106 4.586 4.470 0.016 0.000 0.300 3 S C -1.274 173.335 174.600 0.014 0.000 1.121 3 S CA -0.592 57.618 58.200 0.016 0.000 0.995 3 S CB 2.346 65.558 63.200 0.020 0.000 1.113 3 S HN -0.341 7.976 8.310 0.012 0.000 0.547 4 G N 0.802 109.612 108.800 0.015 0.000 2.219 4 G HA2 -0.037 3.929 3.960 0.010 0.000 0.304 4 G HA3 -0.037 3.929 3.960 0.010 0.000 0.304 4 G C -2.023 172.884 174.900 0.013 0.000 1.712 4 G CA 0.382 45.489 45.100 0.012 0.000 0.905 4 G HN 0.164 8.466 8.290 0.019 0.000 0.706 5 S N 2.966 118.671 115.700 0.009 0.000 2.479 5 S HA 0.217 4.693 4.470 0.011 0.000 0.169 5 S C 0.085 174.684 174.600 -0.001 0.000 1.181 5 S CA 0.100 58.305 58.200 0.009 0.000 1.169 5 S CB 1.312 64.522 63.200 0.017 0.000 1.384 5 S HN -0.073 8.240 8.310 0.005 0.000 0.412 6 S N 1.699 117.399 115.700 0.000 0.000 3.491 6 S HA -0.186 4.283 4.470 -0.002 0.000 0.371 6 S C -0.689 173.903 174.600 -0.013 0.000 0.980 6 S CA 0.550 58.748 58.200 -0.004 0.000 1.204 6 S CB -0.461 62.737 63.200 -0.003 0.000 0.915 6 S HN -0.086 8.226 8.310 0.004 0.000 0.482 7 G N -0.210 108.583 108.800 -0.012 0.000 2.040 7 G HA2 -0.112 3.837 3.960 -0.017 0.000 0.195 7 G HA3 -0.112 3.830 3.960 -0.030 0.000 0.195 7 G C -0.508 174.383 174.900 -0.015 0.000 2.245 7 G CA -0.586 44.503 45.100 -0.019 0.000 0.911 7 G HN -0.426 7.859 8.290 -0.007 0.001 0.566 8 V N 0.785 120.693 119.914 -0.009 0.000 2.649 8 V HA -0.016 4.103 4.120 -0.002 0.000 0.248 8 V C -0.151 175.939 176.094 -0.007 0.000 1.054 8 V CA 0.506 62.803 62.300 -0.005 0.000 1.073 8 V CB 0.203 32.025 31.823 -0.002 0.000 0.699 8 V HN -0.106 8.078 8.190 -0.009 0.000 0.463 9 Q N 0.794 120.588 119.800 -0.010 0.000 2.700 9 Q HA -0.080 4.256 4.340 -0.007 0.000 0.232 9 Q C -0.910 175.082 176.000 -0.014 0.000 1.110 9 Q CA 0.145 55.942 55.803 -0.011 0.000 1.026 9 Q CB 0.296 29.026 28.738 -0.013 0.000 1.311 9 Q HN -0.254 8.009 8.270 -0.011 0.000 0.583 10 D N -0.937 119.456 120.400 -0.012 0.000 2.303 10 D HA 0.018 4.649 4.640 -0.015 0.000 0.236 10 D C -0.787 175.502 176.300 -0.019 0.000 1.068 10 D CA -0.689 53.303 54.000 -0.012 0.000 0.830 10 D CB 0.042 40.841 40.800 -0.002 0.000 1.109 10 D HN 0.092 8.457 8.370 -0.009 0.000 0.496 11 Q N -0.264 119.516 119.800 -0.032 0.000 2.281 11 Q HA 0.261 4.587 4.340 -0.024 0.000 0.263 11 Q C -0.743 175.226 176.000 -0.051 0.000 0.989 11 Q CA -0.461 55.320 55.803 -0.038 0.000 0.852 11 Q CB 1.139 29.850 28.738 -0.045 0.000 1.337 11 Q HN 0.231 8.477 8.270 -0.040 0.000 0.418 12 L N 0.194 121.400 121.223 -0.027 0.000 0.596 12 L HA -0.230 4.111 4.340 0.002 0.000 0.356 12 L C -1.483 175.395 176.870 0.013 0.000 1.005 12 L CA -0.578 54.253 54.840 -0.015 0.000 1.223 12 L CB -0.466 41.566 42.059 -0.046 0.000 0.021 12 L HN 0.253 8.473 8.230 -0.017 0.000 0.096 13 P HA 0.025 4.503 4.420 0.097 0.000 0.273 13 P C -1.998 175.470 177.300 0.280 0.000 1.250 13 P CA -0.125 63.047 63.100 0.120 0.000 0.793 13 P CB 0.713 32.471 31.700 0.095 0.000 1.011 14 Y N -3.073 117.236 120.300 0.015 0.000 2.598 14 Y HA -0.031 4.536 4.550 0.028 0.000 0.333 14 Y C -1.239 174.676 175.900 0.026 0.000 1.196 14 Y CA 0.065 58.178 58.100 0.022 0.000 1.145 14 Y CB 3.016 41.487 38.460 0.019 0.000 1.349 14 Y HN -0.113 8.282 8.280 0.192 0.000 0.469 15 S N 4.801 120.421 115.700 -0.132 0.000 2.774 15 S HA 0.388 4.855 4.470 -0.005 0.000 0.297 15 S C -1.832 172.710 174.600 -0.097 0.000 1.143 15 S CA -0.394 57.764 58.200 -0.070 0.000 1.090 15 S CB 1.374 64.540 63.200 -0.055 0.000 1.019 15 S HN 0.407 8.457 8.310 -0.433 0.000 0.482 16 V N 6.371 126.267 119.914 -0.030 0.000 2.644 16 V HA 0.125 4.206 4.120 -0.065 0.000 0.295 16 V C 0.136 176.229 176.094 -0.002 0.000 1.053 16 V CA -0.213 62.075 62.300 -0.021 0.000 0.987 16 V CB 1.298 33.134 31.823 0.021 0.000 1.006 16 V HN 0.485 8.680 8.190 0.008 0.000 0.472 17 T N 8.291 122.840 114.554 -0.009 0.000 2.876 17 T HA 0.291 4.644 4.350 0.006 0.000 0.289 17 T C -2.201 172.487 174.700 -0.020 0.000 1.014 17 T CA -1.069 61.030 62.100 -0.000 0.000 0.986 17 T CB 2.126 71.012 68.868 0.030 0.000 1.021 17 T HN 0.505 8.725 8.240 -0.032 0.000 0.458 18 L N 5.084 126.296 121.223 -0.018 0.000 2.409 18 L HA 0.463 4.947 4.340 -0.027 -0.160 0.272 18 L C -1.647 175.207 176.870 -0.027 0.000 0.980 18 L CA -1.404 53.423 54.840 -0.021 0.000 0.826 18 L CB 2.820 44.873 42.059 -0.010 0.000 1.268 18 L HN 0.310 8.532 8.230 -0.012 0.000 0.407 19 I N 1.530 122.078 120.570 -0.036 0.000 2.418 19 I HA 0.459 4.609 4.170 -0.033 0.000 0.287 19 I C -2.071 174.034 176.117 -0.021 0.000 1.008 19 I CA -1.126 60.150 61.300 -0.039 0.000 1.104 19 I CB 0.876 38.833 38.000 -0.071 0.000 1.264 19 I HN 0.589 8.777 8.210 -0.037 0.000 0.438 20 S N 8.344 124.037 115.700 -0.012 0.000 2.622 20 S HA 0.314 4.920 4.470 0.006 -0.131 0.283 20 S C -0.922 173.680 174.600 0.004 0.000 1.197 20 S CA -0.899 57.302 58.200 0.001 0.000 1.146 20 S CB 0.639 63.840 63.200 0.001 0.000 1.007 20 S HN 0.427 8.728 8.310 -0.014 0.000 0.478 21 M N 4.052 123.660 119.600 0.013 0.000 2.456 21 M HA 0.540 5.027 4.480 0.011 0.000 0.324 21 M C -2.564 173.750 176.300 0.024 0.000 1.124 21 M CA -3.450 51.860 55.300 0.017 0.000 0.959 21 M CB 0.366 32.980 32.600 0.022 0.000 1.692 21 M HN -0.132 8.170 8.290 0.020 0.000 0.444 22 P HA -0.010 4.419 4.420 0.015 0.000 0.271 22 P C -0.354 176.958 177.300 0.020 0.000 1.220 22 P CA 0.155 63.265 63.100 0.016 0.000 0.768 22 P CB -0.215 31.492 31.700 0.012 0.000 0.848 23 A N 4.141 126.970 122.820 0.016 0.000 5.726 23 A HA -0.364 4.101 4.320 0.007 -0.141 0.383 23 A C 0.515 178.111 177.584 0.020 0.000 1.737 23 A CA 1.838 53.881 52.037 0.011 0.000 1.014 23 A CB -0.635 18.366 19.000 0.002 0.000 1.399 23 A HN 0.354 8.460 8.150 0.014 0.052 0.471 24 T N -2.370 112.187 114.554 0.005 0.000 3.460 24 T HA 0.148 4.520 4.350 0.038 0.000 0.304 24 T C -0.225 174.469 174.700 -0.009 0.000 0.991 24 T CA -0.908 61.196 62.100 0.007 0.000 0.975 24 T CB 0.567 69.421 68.868 -0.022 0.000 1.196 24 T HN 0.154 8.390 8.240 -0.007 0.000 0.490 25 T N -0.211 114.343 114.554 -0.000 0.000 4.308 25 T HA -0.451 3.903 4.350 0.007 0.000 0.338 25 T C -0.905 173.785 174.700 -0.018 0.000 0.756 25 T CA 0.977 63.077 62.100 0.000 0.000 1.963 25 T CB -1.000 67.879 68.868 0.019 0.000 1.887 25 T HN -0.005 8.237 8.240 0.004 0.000 0.916 26 E N -4.786 115.401 120.200 -0.023 0.000 6.884 26 E HA -0.494 3.840 4.350 -0.027 0.000 0.172 26 E C -0.579 175.991 176.600 -0.051 0.000 1.455 26 E CA 0.976 57.358 56.400 -0.029 0.000 2.484 26 E CB -0.491 29.198 29.700 -0.019 0.000 1.770 26 E HN -0.193 8.156 8.360 -0.018 0.000 0.475 27 C N -2.722 116.549 119.300 -0.048 0.000 0.168 27 C HA -0.338 4.092 4.460 -0.049 0.000 0.017 27 C C -0.648 174.291 174.990 -0.084 0.000 0.171 27 C CA 0.929 59.910 59.018 -0.062 0.000 0.499 27 C CB 0.806 28.504 27.740 -0.070 0.000 3.212 27 C HN -0.020 8.189 8.230 -0.035 0.000 1.118 28 R N 1.214 121.653 120.500 -0.102 0.000 2.774 28 R HA -0.126 4.154 4.340 -0.100 0.000 0.269 28 R C -0.090 176.112 176.300 -0.164 0.000 1.068 28 R CA 0.417 56.446 56.100 -0.118 0.000 1.180 28 R CB 0.600 30.836 30.300 -0.107 0.000 1.077 28 R HN 0.022 8.235 8.270 -0.095 0.000 0.513 29 R N -1.053 119.346 120.500 -0.168 0.000 3.127 29 R HA -0.221 4.027 4.340 -0.154 0.000 0.290 29 R C 0.891 177.066 176.300 -0.208 0.000 1.089 29 R CA 0.806 56.788 56.100 -0.197 0.000 1.188 29 R CB 0.108 30.227 30.300 -0.301 0.000 1.175 29 R HN 0.104 8.280 8.270 -0.156 0.000 0.550 30 G N -4.887 103.846 108.800 -0.110 0.000 2.748 30 G HA2 0.080 3.947 3.960 -0.155 0.000 0.204 30 G HA3 0.080 4.146 3.960 0.177 0.000 0.204 30 G C -1.348 173.679 174.900 0.212 0.000 1.095 30 G CA 0.084 45.211 45.100 0.044 0.000 0.775 30 G HN 0.315 8.547 8.290 -0.097 0.000 0.531 31 F N -1.450 118.521 119.950 0.036 0.000 2.561 31 F HA 0.648 5.211 4.527 0.059 0.000 0.321 31 F C -2.406 173.405 175.800 0.018 0.000 1.065 31 F CA -3.234 54.790 58.000 0.039 0.000 0.934 31 F CB 2.638 41.657 39.000 0.032 0.000 1.215 31 F HN -0.774 7.448 8.300 -0.130 0.000 0.471 32 S N 0.271 116.014 115.700 0.072 0.000 2.638 32 S HA 0.333 4.689 4.470 -0.191 0.000 0.298 32 S C -0.952 173.706 174.600 0.096 0.000 1.111 32 S CA -1.325 56.857 58.200 -0.030 0.000 1.027 32 S CB 1.865 65.069 63.200 0.006 0.000 1.064 32 S HN -0.101 8.337 8.310 0.213 0.000 0.525 33 V N -2.935 116.993 119.914 0.024 0.000 3.040 33 V HA 0.620 4.925 4.120 0.131 -0.107 0.312 33 V C -1.036 175.077 176.094 0.031 0.000 1.115 33 V CA -2.850 59.496 62.300 0.076 0.000 0.998 33 V CB 3.317 35.194 31.823 0.089 0.000 1.042 33 V HN -0.001 8.161 8.190 -0.047 0.000 0.433 34 T N 4.454 119.029 114.554 0.034 0.000 2.823 34 T HA 0.294 4.650 4.350 0.009 0.000 0.279 34 T C -1.721 172.981 174.700 0.004 0.000 0.998 34 T CA -0.709 61.400 62.100 0.015 0.000 0.994 34 T CB 1.600 70.478 68.868 0.017 0.000 0.960 34 T HN 0.562 8.831 8.240 0.048 0.000 0.448 35 V N 6.306 126.217 119.914 -0.005 0.000 2.378 35 V HA 0.363 4.588 4.120 -0.024 -0.119 0.288 35 V C -0.902 175.182 176.094 -0.017 0.000 1.016 35 V CA -1.462 60.828 62.300 -0.017 0.000 0.840 35 V CB 1.167 32.978 31.823 -0.019 0.000 0.994 35 V HN 0.428 8.617 8.190 -0.003 0.000 0.431 36 E N 8.086 128.269 120.200 -0.028 0.000 2.151 36 E HA 0.349 4.696 4.350 -0.005 0.000 0.275 36 E C -1.206 175.376 176.600 -0.030 0.000 0.936 36 E CA -1.049 55.339 56.400 -0.019 0.000 0.777 36 E CB 2.059 31.750 29.700 -0.014 0.000 1.108 36 E HN 0.491 8.827 8.360 -0.040 0.000 0.401 37 S N 2.921 118.626 115.700 0.009 0.000 2.701 37 S HA 0.162 4.689 4.470 0.017 -0.047 0.242 37 S C 0.349 175.005 174.600 0.095 0.000 1.025 37 S CA 0.074 58.308 58.200 0.056 0.000 1.016 37 S CB 1.361 64.617 63.200 0.093 0.000 0.977 37 S HN 0.639 8.960 8.310 0.018 0.000 0.546 38 A N 4.213 127.066 122.820 0.056 0.000 4.725 38 A HA -0.199 4.144 4.320 0.038 0.000 0.343 38 A C -0.129 177.487 177.584 0.053 0.000 1.760 38 A CA 2.369 54.439 52.037 0.054 0.000 0.747 38 A CB -1.827 17.214 19.000 0.068 0.000 1.450 38 A HN -0.025 8.089 8.150 0.034 0.057 0.454 39 S N -0.353 115.386 115.700 0.065 0.000 2.977 39 S HA 0.118 4.612 4.470 0.039 0.000 0.250 39 S C -0.449 174.179 174.600 0.047 0.000 1.005 39 S CA -0.217 58.010 58.200 0.046 0.000 1.081 39 S CB 1.503 64.721 63.200 0.030 0.000 1.018 39 S HN 0.154 8.515 8.310 0.085 0.000 0.539 40 S N 1.771 117.521 115.700 0.084 0.000 2.993 40 S HA 0.300 4.781 4.470 0.018 0.000 0.281 40 S C -0.757 173.901 174.600 0.097 0.000 1.033 40 S CA -0.990 57.253 58.200 0.071 0.000 0.950 40 S CB 1.364 64.611 63.200 0.078 0.000 1.349 40 S HN -0.113 8.153 8.310 0.112 0.112 0.652 41 N N -2.533 116.237 118.700 0.116 0.000 2.445 41 N HA 0.193 4.988 4.740 0.090 0.000 0.204 41 N C -0.630 175.005 175.510 0.208 0.000 1.098 41 N CA 0.441 53.560 53.050 0.115 0.000 0.859 41 N CB 1.210 39.729 38.487 0.054 0.000 1.249 41 N HN 0.150 8.575 8.380 0.076 0.000 0.462 42 Y N -1.033 119.268 120.300 0.002 0.000 2.286 42 Y HA 0.037 4.588 4.550 0.002 0.000 0.347 42 Y C -2.052 173.851 175.900 0.004 0.000 1.351 42 Y CA -3.636 54.466 58.100 0.003 0.000 1.640 42 Y CB 0.170 38.632 38.460 0.003 0.000 1.560 42 Y HN -0.813 7.703 8.280 0.393 0.000 0.574 43 A N -3.004 119.602 122.820 -0.357 0.000 2.322 43 A HA -0.041 4.136 4.320 -0.238 0.000 0.269 43 A C -1.131 175.949 177.584 -0.840 0.000 1.094 43 A CA -0.330 51.447 52.037 -0.433 0.000 0.807 43 A CB 1.223 20.079 19.000 -0.240 0.000 1.047 43 A HN 0.025 8.045 8.150 -0.216 0.000 0.487 44 T N 0.666 114.963 114.554 -0.428 0.000 3.168 44 T HA 0.184 4.263 4.350 -0.452 0.000 0.261 44 T C -0.409 174.198 174.700 -0.156 0.000 0.931 44 T CA 0.052 61.959 62.100 -0.323 0.000 0.949 44 T CB 1.158 69.938 68.868 -0.147 0.000 1.229 44 T HN 0.303 8.389 8.240 -0.256 0.000 0.504 45 T N 3.215 117.702 114.554 -0.111 0.000 3.012 45 T HA 0.185 4.499 4.350 -0.059 0.000 0.330 45 T C -2.808 171.865 174.700 -0.045 0.000 1.321 45 T CA 0.160 62.223 62.100 -0.061 0.000 1.067 45 T CB 2.915 71.763 68.868 -0.033 0.000 1.235 45 T HN -0.615 7.553 8.240 -0.119 0.000 0.479 46 V N 3.631 123.528 119.914 -0.028 0.000 2.604 46 V HA 0.867 5.231 4.120 -0.010 -0.251 0.305 46 V C -1.141 174.954 176.094 0.002 0.000 1.043 46 V CA -1.914 60.380 62.300 -0.010 0.000 0.888 46 V CB 2.418 34.238 31.823 -0.004 0.000 0.995 46 V HN 0.502 8.675 8.190 -0.027 0.000 0.429 47 Q N 4.620 124.429 119.800 0.014 0.000 2.421 47 Q HA 0.402 4.747 4.340 0.008 0.000 0.280 47 Q C -1.284 174.742 176.000 0.043 0.000 1.085 47 Q CA -1.077 54.736 55.803 0.018 0.000 0.807 47 Q CB 5.091 33.836 28.738 0.012 0.000 1.405 47 Q HN 0.021 8.302 8.270 0.017 0.000 0.419 48 V N 3.323 123.261 119.914 0.041 0.000 2.389 48 V HA -0.031 4.166 4.120 0.128 0.000 0.264 48 V C -0.074 176.062 176.094 0.070 0.000 1.049 48 V CA 0.639 62.984 62.300 0.075 0.000 0.932 48 V CB -1.018 30.827 31.823 0.036 0.000 1.011 48 V HN -0.016 8.185 8.190 0.018 0.000 0.475 49 K N 8.180 128.632 120.400 0.088 0.000 1.991 49 K HA -0.084 4.264 4.320 0.048 0.000 0.208 49 K C 0.054 176.700 176.600 0.076 0.000 1.038 49 K CA 1.898 58.224 56.287 0.066 0.000 0.943 49 K CB 0.561 33.094 32.500 0.056 0.000 0.736 49 K HN -0.193 8.125 8.250 0.113 0.000 0.440 50 E N -1.994 118.271 120.200 0.108 0.000 2.312 50 E HA 0.187 4.590 4.350 0.090 0.000 0.267 50 E C -1.958 174.749 176.600 0.178 0.000 0.894 50 E CA -1.348 55.121 56.400 0.114 0.000 0.773 50 E CB 3.268 33.024 29.700 0.093 0.000 1.241 50 E HN -0.419 8.017 8.360 0.127 0.000 0.432 51 V N 0.582 120.588 119.914 0.154 0.000 2.777 51 V HA 0.151 4.440 4.120 0.282 0.000 0.306 51 V C -1.723 174.455 176.094 0.139 0.000 1.112 51 V CA -1.298 61.107 62.300 0.176 0.000 0.917 51 V CB 2.879 34.758 31.823 0.093 0.000 1.018 51 V HN 0.053 8.314 8.190 0.118 0.000 0.426 52 N N 4.543 123.341 118.700 0.163 0.000 2.424 52 N HA 0.157 4.931 4.740 0.056 0.000 0.271 52 N C 0.706 176.256 175.510 0.066 0.000 0.985 52 N CA -0.773 52.334 53.050 0.095 0.000 0.921 52 N CB 1.753 40.296 38.487 0.094 0.000 1.149 52 N HN 0.192 8.715 8.380 0.237 0.000 0.492 53 R N 4.314 124.831 120.500 0.028 0.000 2.193 53 R HA -0.201 4.143 4.340 0.008 0.000 0.213 53 R C 0.454 176.754 176.300 0.001 0.000 1.055 53 R CA 2.879 58.987 56.100 0.015 0.000 0.995 53 R CB 0.048 30.363 30.300 0.025 0.000 0.893 53 R HN 0.602 8.886 8.270 0.024 0.000 0.459 54 M N -4.098 115.479 119.600 -0.038 0.000 2.248 54 M HA -0.181 4.283 4.480 -0.026 0.000 0.265 54 M C 1.458 177.759 176.300 0.002 0.000 1.079 54 M CA 2.753 58.017 55.300 -0.060 0.000 1.150 54 M CB -0.231 32.281 32.600 -0.147 0.000 1.366 54 M HN -0.382 7.831 8.290 -0.065 0.039 0.433 55 H N -2.232 116.861 119.070 0.037 0.000 2.423 55 H HA -0.132 4.444 4.556 0.034 0.000 0.297 55 H C 0.990 176.347 175.328 0.048 0.000 1.075 55 H CA 1.368 57.442 56.048 0.044 0.000 1.342 55 H CB 0.219 30.017 29.762 0.059 0.000 1.395 55 H HN -0.156 8.087 8.280 -0.063 0.000 0.530 56 I N -3.180 117.490 120.570 0.166 0.000 3.233 56 I HA -0.107 4.131 4.170 0.114 0.000 0.228 56 I C -0.131 176.015 176.117 0.049 0.000 1.039 56 I CA 1.930 63.288 61.300 0.097 0.000 1.455 56 I CB 1.245 39.274 38.000 0.049 0.000 1.311 56 I HN -0.685 7.596 8.210 0.147 0.017 0.437 57 S N -6.992 108.718 115.700 0.016 0.000 2.752 57 S HA 0.086 4.561 4.470 0.009 0.000 0.279 57 S C -2.153 172.435 174.600 -0.020 0.000 0.949 57 S CA -0.730 57.471 58.200 0.002 0.000 0.916 57 S CB 1.377 64.579 63.200 0.003 0.000 1.157 57 S HN -0.506 7.807 8.310 0.004 0.000 0.459 58 P HA -0.031 4.376 4.420 -0.023 0.000 0.239 58 P C -0.601 176.681 177.300 -0.031 0.000 1.184 58 P CA 1.457 64.545 63.100 -0.021 0.000 0.760 58 P CB 0.218 31.912 31.700 -0.010 0.000 0.884 59 N N -0.327 118.353 118.700 -0.033 0.000 2.322 59 N HA -0.148 4.573 4.740 -0.032 0.000 0.186 59 N C 1.170 176.645 175.510 -0.058 0.000 1.037 59 N CA 1.911 54.940 53.050 -0.036 0.000 0.869 59 N CB -0.306 38.167 38.487 -0.025 0.000 1.036 59 N HN 0.105 8.376 8.380 -0.027 0.093 0.439 60 N N -0.524 118.134 118.700 -0.068 0.000 2.467 60 N HA -0.150 4.534 4.740 -0.094 0.000 0.184 60 N C 0.986 176.393 175.510 -0.171 0.000 1.106 60 N CA 1.588 54.577 53.050 -0.102 0.000 0.892 60 N CB -0.466 37.967 38.487 -0.089 0.000 0.969 60 N HN 0.022 8.371 8.380 -0.053 0.000 0.454 61 R N -0.084 120.316 120.500 -0.167 0.000 2.115 61 R HA -0.272 3.876 4.340 -0.321 0.000 0.230 61 R C -0.207 175.823 176.300 -0.450 0.000 1.111 61 R CA 2.651 58.587 56.100 -0.273 0.000 0.976 61 R CB -0.404 29.812 30.300 -0.140 0.000 0.870 61 R HN -0.350 7.794 8.270 -0.111 0.059 0.445 62 N N -1.497 117.065 118.700 -0.229 0.000 2.207 62 N HA -0.176 4.495 4.740 -0.116 0.000 0.182 62 N C 0.864 176.305 175.510 -0.114 0.000 1.020 62 N CA 2.774 55.738 53.050 -0.143 0.000 0.858 62 N CB 0.468 38.923 38.487 -0.053 0.000 0.991 62 N HN -0.812 7.454 8.380 -0.151 0.023 0.427 63 A N -0.499 122.254 122.820 -0.113 0.000 1.845 63 A HA -0.205 4.133 4.320 0.031 0.000 0.215 63 A C 0.098 177.622 177.584 -0.100 0.000 1.195 63 A CA 2.148 54.151 52.037 -0.056 0.000 0.616 63 A CB 0.200 19.158 19.000 -0.070 0.000 0.832 63 A HN -0.632 7.442 8.150 -0.127 0.000 0.443 64 I N -3.313 117.122 120.570 -0.225 0.000 2.970 64 I HA -0.064 3.985 4.170 -0.203 0.000 0.310 64 I C -1.932 174.002 176.117 -0.305 0.000 1.010 64 I CA -0.105 61.039 61.300 -0.260 0.000 1.228 64 I CB 1.380 39.171 38.000 -0.349 0.000 1.433 64 I HN -0.454 7.608 8.210 -0.247 0.000 0.573 65 H N -1.002 117.989 119.070 -0.132 0.000 2.961 65 H HA 0.239 4.752 4.556 -0.071 0.000 0.278 65 H C -2.442 172.844 175.328 -0.070 0.000 1.338 65 H CA -1.626 54.376 56.048 -0.078 0.000 1.373 65 H CB 2.096 31.841 29.762 -0.028 0.000 1.915 65 H HN -0.130 8.081 8.280 -0.114 0.000 0.500 66 P HA -0.158 4.294 4.420 0.053 0.000 0.270 66 P C -0.163 177.148 177.300 0.020 0.000 1.242 66 P CA 0.626 63.760 63.100 0.056 0.000 0.768 66 P CB -0.583 31.148 31.700 0.051 0.000 0.820 67 G N 5.779 114.586 108.800 0.012 0.000 2.421 67 G HA2 -0.272 3.688 3.960 0.001 0.000 0.188 67 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.188 67 G C -0.431 174.459 174.900 -0.018 0.000 1.001 67 G CA -0.241 44.858 45.100 -0.003 0.000 0.693 67 G HN 0.020 8.320 8.290 0.017 0.000 0.479 68 D N 1.725 122.104 120.400 -0.036 0.000 2.376 68 D HA 0.108 4.694 4.640 -0.090 0.000 0.268 68 D C -1.512 174.754 176.300 -0.058 0.000 1.252 68 D CA 0.654 54.604 54.000 -0.083 0.000 1.041 68 D CB 1.888 42.594 40.800 -0.156 0.000 1.109 68 D HN -0.605 7.752 8.370 -0.022 0.000 0.552 69 R N -4.174 116.282 120.500 -0.074 0.000 2.514 69 R HA 0.383 4.803 4.340 -0.024 -0.095 0.296 69 R C -1.375 174.898 176.300 -0.045 0.000 1.012 69 R CA -1.342 54.733 56.100 -0.041 0.000 0.897 69 R CB 2.101 32.386 30.300 -0.025 0.000 1.184 69 R HN 0.237 8.439 8.270 -0.113 0.000 0.440 70 I N 4.229 124.785 120.570 -0.023 0.000 2.436 70 I HA -0.167 4.114 4.170 -0.035 -0.132 0.289 70 I C -0.259 175.851 176.117 -0.011 0.000 1.083 70 I CA 0.937 62.226 61.300 -0.017 0.000 1.372 70 I CB -0.236 37.772 38.000 0.014 0.000 1.408 70 I HN 0.014 8.219 8.210 -0.009 0.000 0.516 71 L N 5.621 126.837 121.223 -0.011 0.000 2.102 71 L HA 0.024 4.364 4.340 -0.001 0.000 0.202 71 L C 0.251 177.121 176.870 0.000 0.000 1.076 71 L CA 1.883 56.723 54.840 -0.000 0.000 0.761 71 L CB 0.380 42.446 42.059 0.011 0.000 0.921 71 L HN -0.001 8.217 8.230 -0.020 0.000 0.444 72 E N -5.028 115.174 120.200 0.002 0.000 2.340 72 E HA 0.678 5.152 4.350 0.003 -0.122 0.273 72 E C -1.941 174.666 176.600 0.011 0.000 0.891 72 E CA -1.434 54.970 56.400 0.006 0.000 0.757 72 E CB 4.303 34.008 29.700 0.008 0.000 1.231 72 E HN -0.880 7.479 8.360 -0.001 0.000 0.439 73 I N 1.462 122.041 120.570 0.015 0.000 2.389 73 I HA 0.274 4.591 4.170 0.032 -0.127 0.288 73 I C -0.949 175.181 176.117 0.021 0.000 0.999 73 I CA -1.262 60.053 61.300 0.025 0.000 1.129 73 I CB 1.970 39.988 38.000 0.031 0.000 1.288 73 I HN 0.192 8.408 8.210 0.010 0.000 0.444 74 N N 5.064 123.778 118.700 0.024 0.000 2.863 74 N HA -0.361 4.391 4.740 0.020 0.000 0.245 74 N C -0.485 175.033 175.510 0.013 0.000 1.001 74 N CA 1.860 54.921 53.050 0.019 0.000 0.901 74 N CB -0.050 38.447 38.487 0.017 0.000 1.124 74 N HN 0.927 9.214 8.380 0.028 0.110 0.582 75 G N -4.521 104.286 108.800 0.012 0.000 2.173 75 G HA2 -0.288 3.678 3.960 0.010 0.000 0.174 75 G HA3 -0.288 3.678 3.960 0.010 0.000 0.174 75 G C -1.506 173.400 174.900 0.010 0.000 1.025 75 G CA -0.020 45.086 45.100 0.010 0.000 0.706 75 G HN 0.307 8.519 8.290 0.013 0.086 0.499 76 T N -2.969 111.592 114.554 0.010 0.000 2.909 76 T HA 0.303 4.659 4.350 0.010 0.000 0.299 76 T C -2.859 171.845 174.700 0.007 0.000 1.073 76 T CA -3.370 58.736 62.100 0.009 0.000 0.999 76 T CB 1.737 70.610 68.868 0.009 0.000 1.098 76 T HN -0.931 7.225 8.240 0.011 0.091 0.477 77 P HA 0.150 4.571 4.420 0.002 0.000 0.270 77 P C 0.816 178.111 177.300 -0.009 0.000 1.242 77 P CA -0.393 62.708 63.100 0.002 0.000 0.768 77 P CB -0.146 31.558 31.700 0.008 0.000 0.820 78 V N 0.923 120.825 119.914 -0.019 0.000 2.626 78 V HA -0.342 3.758 4.120 -0.034 0.000 0.252 78 V C 0.239 176.284 176.094 -0.082 0.000 1.067 78 V CA 2.943 65.219 62.300 -0.041 0.000 1.081 78 V CB 0.062 31.862 31.823 -0.038 0.000 0.686 78 V HN -0.521 7.661 8.190 -0.013 0.000 0.468 79 R N -5.644 114.814 120.500 -0.070 0.000 2.293 79 R HA -0.219 4.014 4.340 -0.177 0.000 0.219 79 R C 0.647 176.896 176.300 -0.085 0.000 1.091 79 R CA 1.864 57.903 56.100 -0.102 0.000 1.004 79 R CB -0.720 29.555 30.300 -0.040 0.000 0.865 79 R HN 0.195 8.409 8.270 -0.040 0.031 0.469 80 T N -5.701 108.836 114.554 -0.027 0.000 2.987 80 T HA 0.089 4.510 4.350 0.119 0.000 0.248 80 T C 0.045 174.771 174.700 0.043 0.000 0.997 80 T CA -0.204 61.925 62.100 0.047 0.000 1.013 80 T CB 2.425 71.325 68.868 0.053 0.000 1.077 80 T HN -0.598 7.436 8.240 -0.029 0.188 0.483 81 L N 3.613 124.836 121.223 -0.000 0.000 2.565 81 L HA -0.110 4.245 4.340 0.024 0.000 0.275 81 L C -0.122 176.747 176.870 -0.001 0.000 1.137 81 L CA 0.326 55.169 54.840 0.005 0.000 0.915 81 L CB -0.382 41.673 42.059 -0.006 0.000 1.232 81 L HN -0.545 7.595 8.230 -0.017 0.080 0.473 82 R N 2.599 123.126 120.500 0.046 0.000 2.740 82 R HA -0.310 4.101 4.340 0.118 0.000 0.263 82 R C 1.170 177.483 176.300 0.022 0.000 0.997 82 R CA 0.742 56.884 56.100 0.069 0.000 1.108 82 R CB 0.403 30.753 30.300 0.083 0.000 0.969 82 R HN -0.048 8.257 8.270 0.059 0.000 0.431 83 V N 2.435 122.364 119.914 0.024 0.000 2.233 83 V HA -0.571 3.536 4.120 -0.023 0.000 0.252 83 V C 1.836 177.931 176.094 0.002 0.000 1.063 83 V CA 4.377 66.678 62.300 0.002 0.000 1.032 83 V CB -0.367 31.466 31.823 0.017 0.000 0.645 83 V HN 0.798 9.061 8.190 0.061 -0.037 0.446 84 E N -2.643 117.564 120.200 0.012 0.000 2.147 84 E HA -0.490 3.860 4.350 -0.000 0.000 0.199 84 E C 2.433 179.033 176.600 0.000 0.000 1.005 84 E CA 3.226 59.629 56.400 0.005 0.000 0.810 84 E CB -1.064 28.642 29.700 0.011 0.000 0.736 84 E HN 0.396 8.771 8.360 0.024 0.000 0.460 85 E N -0.268 119.935 120.200 0.005 0.000 2.047 85 E HA -0.189 4.161 4.350 0.001 0.000 0.191 85 E C 2.344 178.940 176.600 -0.006 0.000 0.987 85 E CA 2.793 59.194 56.400 0.002 0.000 0.799 85 E CB -0.287 29.418 29.700 0.008 0.000 0.752 85 E HN -0.203 8.038 8.360 0.012 0.127 0.449 86 V N -0.845 119.062 119.914 -0.011 0.000 2.594 86 V HA -0.399 3.715 4.120 -0.009 0.000 0.253 86 V C 2.440 178.523 176.094 -0.018 0.000 1.069 86 V CA 4.270 66.561 62.300 -0.015 0.000 1.082 86 V CB -0.469 31.339 31.823 -0.025 0.000 0.680 86 V HN 0.005 8.114 8.190 -0.011 0.075 0.469 87 E N -0.731 119.457 120.200 -0.021 0.000 2.060 87 E HA -0.189 4.136 4.350 -0.042 0.000 0.189 87 E C 2.269 178.846 176.600 -0.038 0.000 0.974 87 E CA 3.013 59.393 56.400 -0.033 0.000 0.808 87 E CB -0.168 29.516 29.700 -0.028 0.000 0.768 87 E HN -0.128 8.101 8.360 -0.016 0.121 0.453 88 D N 0.385 120.770 120.400 -0.026 0.000 2.116 88 D HA -0.299 4.323 4.640 -0.029 0.000 0.193 88 D C 2.082 178.365 176.300 -0.028 0.000 0.998 88 D CA 3.245 57.230 54.000 -0.025 0.000 0.836 88 D CB -0.385 40.406 40.800 -0.014 0.000 0.951 88 D HN 0.109 8.354 8.370 -0.018 0.113 0.449 89 A N -1.245 121.563 122.820 -0.020 0.000 1.915 89 A HA -0.268 4.046 4.320 -0.010 0.000 0.220 89 A C 2.345 179.911 177.584 -0.031 0.000 1.198 89 A CA 3.058 55.086 52.037 -0.015 0.000 0.647 89 A CB -0.598 18.401 19.000 -0.001 0.000 0.825 89 A HN -0.317 7.824 8.150 -0.016 0.000 0.456 90 I N -3.756 116.779 120.570 -0.058 0.000 2.252 90 I HA -0.336 3.762 4.170 -0.120 0.000 0.245 90 I C 1.395 177.442 176.117 -0.117 0.000 1.102 90 I CA 1.071 62.298 61.300 -0.120 0.000 1.385 90 I CB -1.305 36.582 38.000 -0.187 0.000 1.064 90 I HN -0.676 7.414 8.210 -0.052 0.089 0.414 91 K N -3.529 116.820 120.400 -0.086 0.000 2.113 91 K HA -0.301 3.966 4.320 -0.088 0.000 0.208 91 K C 1.269 177.833 176.600 -0.060 0.000 1.047 91 K CA 0.896 57.139 56.287 -0.073 0.000 0.928 91 K CB -0.410 32.059 32.500 -0.052 0.000 0.716 91 K HN -0.630 7.490 8.250 -0.073 0.087 0.446 92 Q N -1.527 118.246 119.800 -0.046 0.000 2.292 92 Q HA -0.188 4.135 4.340 -0.028 0.000 0.290 92 Q C 0.656 176.634 176.000 -0.035 0.000 1.161 92 Q CA 0.955 56.738 55.803 -0.032 0.000 0.974 92 Q CB -1.231 27.496 28.738 -0.019 0.000 1.136 92 Q HN -0.634 7.494 8.270 -0.044 0.116 0.398 93 T N -0.202 114.331 114.554 -0.035 0.000 3.269 93 T HA 0.178 4.507 4.350 -0.036 0.000 0.269 93 T C -0.915 173.772 174.700 -0.022 0.000 0.993 93 T CA -0.615 61.463 62.100 -0.035 0.000 0.909 93 T CB 0.736 69.575 68.868 -0.049 0.000 1.115 93 T HN -0.213 8.007 8.240 -0.033 0.000 0.543 94 S N -1.929 113.762 115.700 -0.015 0.000 3.051 94 S HA 0.172 4.638 4.470 -0.008 0.000 0.250 94 S C -1.228 173.369 174.600 -0.004 0.000 0.906 94 S CA 0.161 58.355 58.200 -0.009 0.000 1.234 94 S CB -0.192 63.002 63.200 -0.010 0.000 1.175 94 S HN -0.007 8.219 8.310 -0.015 0.075 0.635 95 Q N 1.190 120.989 119.800 -0.001 0.000 2.501 95 Q HA 0.278 4.620 4.340 0.003 0.000 0.288 95 Q C -1.693 174.312 176.000 0.010 0.000 1.051 95 Q CA -1.702 54.103 55.803 0.003 0.000 0.788 95 Q CB 3.359 32.098 28.738 0.002 0.000 1.469 95 Q HN -0.693 7.576 8.270 -0.003 0.000 0.416 96 T N 1.436 115.996 114.554 0.011 0.000 2.765 96 T HA -0.141 4.398 4.350 0.019 -0.178 0.284 96 T C -0.292 174.422 174.700 0.024 0.000 0.946 96 T CA 0.725 62.835 62.100 0.017 0.000 1.185 96 T CB -0.296 68.580 68.868 0.013 0.000 0.887 96 T HN 0.302 8.547 8.240 0.009 0.000 0.532 97 L N 7.221 128.466 121.223 0.037 0.000 2.283 97 L HA 0.211 4.579 4.340 0.047 0.000 0.287 97 L C -1.679 175.225 176.870 0.056 0.000 1.073 97 L CA -1.509 53.366 54.840 0.057 0.000 0.822 97 L CB 0.802 42.919 42.059 0.096 0.000 1.186 97 L HN 0.715 8.968 8.230 0.039 0.000 0.436 98 Q N 6.380 126.206 119.800 0.043 0.000 2.257 98 Q HA 0.729 5.325 4.340 0.019 -0.244 0.255 98 Q C -1.024 174.995 176.000 0.031 0.000 0.920 98 Q CA -1.168 54.651 55.803 0.027 0.000 0.927 98 Q CB 2.117 30.865 28.738 0.017 0.000 1.229 98 Q HN 0.253 8.547 8.270 0.039 0.000 0.433 99 L N 4.362 125.589 121.223 0.007 0.000 2.406 99 L HA 0.370 4.719 4.340 0.016 0.000 0.272 99 L C -2.004 174.846 176.870 -0.033 0.000 0.980 99 L CA -0.928 53.907 54.840 -0.008 0.000 0.831 99 L CB 3.005 45.036 42.059 -0.047 0.000 1.253 99 L HN 0.770 8.996 8.230 -0.007 0.000 0.406 100 L N 6.263 127.472 121.223 -0.025 0.000 2.272 100 L HA 0.587 5.075 4.340 -0.033 -0.168 0.284 100 L C -2.089 174.750 176.870 -0.052 0.000 1.045 100 L CA -1.216 53.606 54.840 -0.030 0.000 0.842 100 L CB 1.516 43.569 42.059 -0.011 0.000 1.224 100 L HN -0.014 8.210 8.230 -0.011 0.000 0.430 101 I N 6.058 126.578 120.570 -0.083 0.000 2.440 101 I HA 0.345 4.442 4.170 -0.122 0.000 0.294 101 I C -1.114 174.913 176.117 -0.150 0.000 0.995 101 I CA -3.111 58.108 61.300 -0.135 0.000 1.306 101 I CB 0.526 38.410 38.000 -0.192 0.000 1.407 101 I HN -0.041 8.123 8.210 -0.077 0.000 0.501 102 E N 4.726 124.816 120.200 -0.184 0.000 2.156 102 E HA 0.157 4.403 4.350 -0.173 0.000 0.279 102 E C -1.382 175.027 176.600 -0.319 0.000 0.965 102 E CA -2.143 54.135 56.400 -0.204 0.000 0.789 102 E CB 1.391 31.023 29.700 -0.113 0.000 1.098 102 E HN 0.046 8.403 8.360 -0.175 -0.102 0.397 103 H N 6.723 125.621 119.070 -0.285 0.000 2.587 103 H HA 0.335 4.786 4.556 -0.176 0.000 0.325 103 H C -0.985 174.110 175.328 -0.388 0.000 1.012 103 H CA -1.430 54.469 56.048 -0.248 0.000 1.213 103 H CB 2.852 32.519 29.762 -0.158 0.000 1.431 103 H HN 0.306 8.448 8.280 -0.230 0.000 0.492 104 D N 5.345 125.674 120.400 -0.119 0.000 2.253 104 D HA 0.137 4.589 4.640 -0.314 0.000 0.249 104 D C -0.810 175.483 176.300 -0.011 0.000 1.049 104 D CA -2.845 51.083 54.000 -0.120 0.000 0.929 104 D CB 0.327 41.144 40.800 0.028 0.000 1.176 104 D HN 0.100 8.469 8.370 -0.002 0.000 0.437 105 P HA -0.133 4.284 4.420 -0.006 0.000 0.215 105 P C -0.160 177.156 177.300 0.026 0.000 1.157 105 P CA 0.493 63.607 63.100 0.023 0.000 0.859 105 P CB 0.216 31.948 31.700 0.053 0.000 0.786 106 V N 0.961 120.903 119.914 0.047 0.000 2.931 106 V HA -0.200 3.939 4.120 0.032 0.000 0.290 106 V C -1.578 174.530 176.094 0.024 0.000 1.315 106 V CA -1.208 61.114 62.300 0.037 0.000 1.393 106 V CB -0.046 31.805 31.823 0.048 0.000 0.887 106 V HN -0.479 7.754 8.190 0.071 0.000 0.520 107 P HA 0.060 4.481 4.420 0.002 0.000 0.272 107 P C -1.371 175.936 177.300 0.011 0.000 1.230 107 P CA -0.457 62.648 63.100 0.008 0.000 0.788 107 P CB 0.746 32.449 31.700 0.005 0.000 0.949 108 Q N 1.337 121.140 119.800 0.006 0.000 2.297 108 Q HA -0.153 4.194 4.340 0.013 0.000 0.267 108 Q C -0.042 175.961 176.000 0.004 0.000 1.006 108 Q CA 0.311 56.117 55.803 0.006 0.000 0.896 108 Q CB 0.295 29.034 28.738 0.000 0.000 1.186 108 Q HN 0.185 8.456 8.270 0.001 0.000 0.392 109 R N 5.947 126.451 120.500 0.007 0.000 2.606 109 R HA -0.123 4.220 4.340 0.005 0.000 0.276 109 R C -0.651 175.649 176.300 0.001 0.000 1.416 109 R CA 0.169 56.272 56.100 0.005 0.000 1.064 109 R CB -2.120 28.184 30.300 0.007 0.000 1.117 109 R HN 0.359 8.635 8.270 0.009 0.000 0.543 110 L N 4.772 125.995 121.223 -0.001 0.000 2.874 110 L HA 0.225 4.562 4.340 -0.004 0.000 0.229 110 L C 0.775 177.643 176.870 -0.002 0.000 1.200 110 L CA -0.083 54.755 54.840 -0.003 0.000 0.976 110 L CB 1.056 43.112 42.059 -0.005 0.000 1.887 110 L HN -0.144 8.086 8.230 -0.000 0.000 0.543 111 D N -2.039 118.359 120.400 -0.003 0.000 2.169 111 D HA -0.073 4.566 4.640 -0.002 0.000 0.253 111 D C -0.826 175.473 176.300 -0.001 0.000 1.257 111 D CA 1.275 55.274 54.000 -0.002 0.000 0.976 111 D CB 0.403 41.201 40.800 -0.003 0.000 1.195 111 D HN -0.132 8.235 8.370 -0.005 0.000 0.534 112 Q N -1.542 118.257 119.800 -0.001 0.000 2.275 112 Q HA 0.169 4.509 4.340 -0.001 0.000 0.314 112 Q C -1.597 174.402 176.000 -0.001 0.000 0.851 112 Q CA -0.275 55.528 55.803 -0.001 0.000 1.083 112 Q CB 0.840 29.578 28.738 0.000 0.000 1.341 112 Q HN 0.066 8.335 8.270 -0.002 0.000 0.402 113 S N 0.362 116.061 115.700 -0.002 0.000 2.620 113 S HA 0.286 4.755 4.470 -0.001 0.000 0.244 113 S C 0.040 174.638 174.600 -0.002 0.000 1.192 113 S CA -0.036 58.163 58.200 -0.002 0.000 1.148 113 S CB 0.707 63.906 63.200 -0.002 0.000 1.106 113 S HN -0.268 8.041 8.310 -0.002 0.000 0.474 114 G N 3.118 111.917 108.800 -0.002 0.000 2.494 114 G HA2 0.291 4.249 3.960 -0.003 0.000 0.270 114 G HA3 0.291 4.249 3.960 -0.002 0.000 0.270 114 G C -1.979 172.919 174.900 -0.002 0.000 1.423 114 G CA -1.326 43.773 45.100 -0.002 0.000 1.055 114 G HN 0.008 8.297 8.290 -0.002 0.000 0.536 115 P HA 0.041 4.460 4.420 -0.003 0.000 0.266 115 P C -0.902 176.397 177.300 -0.002 0.000 1.419 115 P CA -0.170 62.928 63.100 -0.002 0.000 1.112 115 P CB -0.850 30.849 31.700 -0.003 0.000 1.438 116 S N 5.468 121.167 115.700 -0.002 0.000 2.614 116 S HA -0.162 4.307 4.470 -0.001 0.000 0.251 116 S C -0.281 174.319 174.600 -0.001 0.000 1.388 116 S CA 0.400 58.599 58.200 -0.001 0.000 0.973 116 S CB 0.411 63.610 63.200 -0.001 0.000 0.926 116 S HN -0.220 8.088 8.310 -0.002 0.000 0.580 117 S N 0.029 115.729 115.700 -0.001 0.000 3.394 117 S HA -0.251 4.219 4.470 -0.001 0.000 0.490 117 S C -0.214 174.385 174.600 -0.001 0.000 0.702 117 S CA 0.181 58.380 58.200 -0.001 0.000 1.358 117 S CB -1.206 61.993 63.200 -0.001 0.000 1.128 117 S HN 0.719 9.028 8.310 -0.001 0.000 0.775 118 G N 0.000 108.799 108.800 -0.001 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 118 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 118 G HN 0.000 8.289 8.290 -0.001 0.000 0.925