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 2yrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSHD SRLTAGVPDT PTRLVFSALG PTSLRVSWQE PRCERPLQGY DATA SEQUENCE SVEYQLLNGG ELHRLNIPNP AQTSVVVEDL LPNHSYVFRV RAQSQEGWGR DATA SEQUENCE EREGVITIES QVSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.309 116.011 115.700 0.003 0.000 2.560 2 S HA 0.320 4.793 4.470 0.004 0.000 0.276 2 S C -0.116 174.486 174.600 0.005 0.000 1.350 2 S CA 0.352 58.554 58.200 0.004 0.000 1.024 2 S CB 0.480 63.682 63.200 0.003 0.000 0.864 2 S HN 0.619 8.931 8.310 0.003 0.000 0.536 3 S N 1.794 117.497 115.700 0.005 0.000 2.664 3 S HA 0.810 5.284 4.470 0.007 0.000 0.304 3 S C -1.394 173.211 174.600 0.007 0.000 1.099 3 S CA -0.918 57.285 58.200 0.006 0.000 1.003 3 S CB 2.215 65.419 63.200 0.007 0.000 1.092 3 S HN 0.325 8.637 8.310 0.005 0.000 0.525 4 G N 0.765 109.570 108.800 0.009 0.000 3.239 4 G HA2 0.136 4.104 3.960 0.013 0.000 0.666 4 G HA3 0.136 4.101 3.960 0.008 0.000 0.666 4 G C -1.676 173.230 174.900 0.010 0.000 1.313 4 G CA -0.765 44.341 45.100 0.010 0.000 1.001 4 G HN 0.779 9.075 8.290 0.010 0.000 0.573 5 S N 2.094 117.801 115.700 0.013 0.000 2.651 5 S HA 0.375 4.849 4.470 0.007 0.000 0.279 5 S C -1.146 173.459 174.600 0.008 0.000 1.148 5 S CA -0.894 57.312 58.200 0.011 0.000 0.837 5 S CB 1.946 65.155 63.200 0.015 0.000 1.138 5 S HN -0.094 8.226 8.310 0.017 0.000 0.478 6 S N 0.923 116.623 115.700 -0.001 0.000 2.546 6 S HA 0.370 4.829 4.470 -0.018 0.000 0.272 6 S C -1.125 173.460 174.600 -0.025 0.000 1.140 6 S CA 0.266 58.457 58.200 -0.015 0.000 0.920 6 S CB 1.107 64.297 63.200 -0.017 0.000 1.083 6 S HN 0.378 8.688 8.310 0.000 0.000 0.476 7 G N 1.892 110.661 108.800 -0.053 0.000 2.361 7 G HA2 -0.123 3.803 3.960 -0.057 0.000 0.305 7 G HA3 -0.123 3.817 3.960 -0.032 0.000 0.305 7 G C -1.408 173.431 174.900 -0.102 0.000 1.367 7 G CA -0.611 44.454 45.100 -0.058 0.000 0.951 7 G HN -0.229 8.015 8.290 -0.076 0.000 0.615 8 S N -1.084 114.568 115.700 -0.079 0.000 2.555 8 S HA -0.143 4.240 4.470 -0.145 0.000 0.264 8 S C -0.197 174.373 174.600 -0.051 0.000 1.378 8 S CA 0.827 58.975 58.200 -0.086 0.000 0.996 8 S CB 0.557 63.742 63.200 -0.024 0.000 0.869 8 S HN -0.018 8.262 8.310 -0.051 0.000 0.546 9 H N 0.676 119.747 119.070 0.001 0.000 2.655 9 H HA 0.076 4.632 4.556 0.000 0.000 0.309 9 H C -0.757 174.571 175.328 0.000 0.000 1.180 9 H CA -0.751 55.298 56.048 0.000 0.000 1.087 9 H CB -0.398 29.364 29.762 0.000 0.000 1.494 9 H HN 0.194 8.491 8.280 0.030 0.000 0.515 10 D N -0.942 119.523 120.400 0.109 0.000 2.483 10 D HA -0.007 4.669 4.640 0.060 0.000 0.220 10 D C -0.489 175.840 176.300 0.049 0.000 1.173 10 D CA 0.017 54.055 54.000 0.063 0.000 0.964 10 D CB -1.410 39.414 40.800 0.039 0.000 1.046 10 D HN -0.439 7.890 8.370 0.086 0.092 0.517 11 S N 2.041 117.765 115.700 0.040 0.000 2.769 11 S HA 0.080 4.564 4.470 0.023 0.000 0.258 11 S C 1.247 175.852 174.600 0.008 0.000 1.080 11 S CA 0.003 58.216 58.200 0.022 0.000 0.943 11 S CB 1.608 64.819 63.200 0.019 0.000 0.893 11 S HN -0.226 8.109 8.310 0.041 0.000 0.490 12 R N 1.220 121.722 120.500 0.003 0.000 2.313 12 R HA 0.045 4.379 4.340 -0.009 0.000 0.199 12 R C -0.366 175.934 176.300 -0.000 0.000 0.958 12 R CA -0.207 55.890 56.100 -0.005 0.000 1.047 12 R CB 0.078 30.371 30.300 -0.012 0.000 0.955 12 R HN 0.291 8.565 8.270 0.007 0.000 0.481 13 L N 0.632 121.860 121.223 0.007 0.000 2.558 13 L HA -0.125 4.221 4.340 0.010 0.000 0.301 13 L C 0.713 177.585 176.870 0.003 0.000 1.267 13 L CA 0.881 55.726 54.840 0.009 0.000 0.854 13 L CB 0.220 42.287 42.059 0.014 0.000 1.103 13 L HN -0.543 7.607 8.230 0.012 0.087 0.522 14 T N -3.146 111.410 114.554 0.004 0.000 2.751 14 T HA -0.233 4.296 4.350 -0.010 -0.185 0.279 14 T C -0.304 174.396 174.700 0.000 0.000 0.941 14 T CA 0.931 63.030 62.100 -0.001 0.000 1.192 14 T CB 0.134 69.004 68.868 0.004 0.000 0.883 14 T HN -0.040 8.205 8.240 0.008 0.000 0.534 15 A N 8.175 130.992 122.820 -0.005 0.000 2.074 15 A HA 0.288 4.609 4.320 0.003 0.000 0.200 15 A C 0.642 178.222 177.584 -0.007 0.000 1.335 15 A CA 0.576 52.612 52.037 -0.002 0.000 0.922 15 A CB 1.181 20.180 19.000 -0.001 0.000 0.972 15 A HN -0.146 8.196 8.150 -0.010 -0.198 0.475 16 G N 0.069 108.859 108.800 -0.016 0.000 3.279 16 G HA2 0.122 4.073 3.960 -0.015 0.000 0.230 16 G HA3 0.122 4.066 3.960 -0.027 0.000 0.230 16 G C -1.204 173.677 174.900 -0.032 0.000 1.230 16 G CA -0.459 44.628 45.100 -0.022 0.000 0.891 16 G HN -0.553 7.898 8.290 -0.018 -0.172 0.518 17 V N -1.896 118.003 119.914 -0.025 0.000 2.881 17 V HA 0.307 4.389 4.120 -0.062 0.000 0.303 17 V C -1.081 175.002 176.094 -0.019 0.000 1.070 17 V CA -4.630 57.651 62.300 -0.033 0.000 1.074 17 V CB -0.148 31.668 31.823 -0.012 0.000 1.012 17 V HN -0.805 7.254 8.190 -0.015 0.122 0.482 18 P HA 0.127 4.757 4.420 0.005 -0.206 0.271 18 P C -0.595 176.725 177.300 0.033 0.000 1.226 18 P CA -0.897 62.202 63.100 -0.002 0.000 0.765 18 P CB 0.508 32.189 31.700 -0.033 0.000 0.835 19 D N 5.197 125.624 120.400 0.044 0.000 2.368 19 D HA -0.088 4.580 4.640 0.045 0.000 0.240 19 D C -0.384 175.959 176.300 0.071 0.000 1.169 19 D CA -0.227 53.805 54.000 0.052 0.000 0.906 19 D CB 1.465 42.294 40.800 0.047 0.000 1.187 19 D HN -0.065 8.330 8.370 0.041 0.000 0.435 20 T N 2.751 117.345 114.554 0.066 0.000 2.849 20 T HA -0.110 4.287 4.350 0.077 0.000 0.289 20 T C -1.484 173.270 174.700 0.091 0.000 1.010 20 T CA -0.109 62.035 62.100 0.074 0.000 1.161 20 T CB -0.562 68.342 68.868 0.061 0.000 0.989 20 T HN 0.097 8.371 8.240 0.056 0.000 0.523 21 P HA 0.050 4.567 4.420 0.162 0.000 0.272 21 P C -0.122 177.249 177.300 0.119 0.000 1.240 21 P CA -0.621 62.566 63.100 0.145 0.000 0.791 21 P CB 1.063 32.868 31.700 0.176 0.000 0.978 22 T N 1.280 115.909 114.554 0.126 0.000 2.754 22 T HA 0.010 4.409 4.350 0.081 0.000 0.286 22 T C 0.296 175.054 174.700 0.097 0.000 0.997 22 T CA 0.473 62.630 62.100 0.095 0.000 0.982 22 T CB 0.669 69.582 68.868 0.076 0.000 1.027 22 T HN -0.112 8.217 8.240 0.149 0.000 0.529 23 R N -0.613 119.933 120.500 0.077 0.000 2.767 23 R HA -0.247 4.148 4.340 0.092 0.000 0.264 23 R C 0.443 176.774 176.300 0.052 0.000 0.987 23 R CA 1.237 57.382 56.100 0.076 0.000 1.114 23 R CB 0.083 30.425 30.300 0.071 0.000 0.976 23 R HN 0.083 8.394 8.270 0.068 0.000 0.437 24 L N -1.866 119.365 121.223 0.013 0.000 2.387 24 L HA 0.496 4.954 4.340 -0.054 -0.151 0.266 24 L C 0.207 176.894 176.870 -0.306 0.000 1.059 24 L CA -1.343 53.403 54.840 -0.157 0.000 0.801 24 L CB 1.642 43.512 42.059 -0.313 0.000 1.223 24 L HN 0.076 8.347 8.230 0.068 0.000 0.456 25 V N 0.811 120.463 119.914 -0.437 0.000 2.376 25 V HA 0.175 4.185 4.120 -0.183 0.000 0.287 25 V C -1.406 174.402 176.094 -0.477 0.000 1.015 25 V CA -0.743 61.358 62.300 -0.331 0.000 0.834 25 V CB 1.624 33.341 31.823 -0.177 0.000 1.001 25 V HN 0.065 7.999 8.190 -0.401 0.015 0.428 26 F N 6.977 126.881 119.950 -0.077 0.000 2.408 26 F HA 0.342 4.981 4.527 -0.171 -0.214 0.344 26 F C 0.304 176.048 175.800 -0.094 0.000 1.112 26 F CA -0.713 57.211 58.000 -0.126 0.000 1.096 26 F CB 1.444 40.358 39.000 -0.143 0.000 1.129 26 F HN 0.381 8.750 8.300 0.115 0.000 0.486 27 S N 3.694 119.422 115.700 0.047 0.000 2.460 27 S HA -0.111 4.368 4.470 0.014 0.000 0.226 27 S C -0.572 174.038 174.600 0.018 0.000 1.057 27 S CA -0.211 57.995 58.200 0.011 0.000 0.948 27 S CB 0.777 63.959 63.200 -0.029 0.000 0.822 27 S HN 0.130 8.524 8.310 0.012 -0.077 0.512 28 A N -0.959 121.869 122.820 0.013 0.000 2.734 28 A HA -0.214 4.276 4.320 -0.011 -0.176 0.296 28 A C -0.300 177.280 177.584 -0.008 0.000 1.474 28 A CA 0.306 52.343 52.037 0.000 0.000 0.735 28 A CB -1.723 17.282 19.000 0.008 0.000 1.062 28 A HN 0.038 8.195 8.150 0.011 0.000 0.463 29 L N -4.575 116.638 121.223 -0.017 0.000 2.283 29 L HA -0.336 3.995 4.340 -0.015 0.000 0.217 29 L C 1.183 178.045 176.870 -0.013 0.000 1.104 29 L CA 1.267 56.097 54.840 -0.017 0.000 0.772 29 L CB -0.991 41.054 42.059 -0.022 0.000 0.899 29 L HN 0.002 8.218 8.230 -0.023 0.000 0.439 30 G N -5.169 103.624 108.800 -0.012 0.000 2.490 30 G HA2 0.175 4.133 3.960 -0.004 0.000 0.308 30 G HA3 0.175 4.130 3.960 -0.009 0.000 0.308 30 G C -2.003 172.895 174.900 -0.003 0.000 1.286 30 G CA 0.233 45.328 45.100 -0.007 0.000 0.825 30 G HN -0.745 7.477 8.290 -0.015 0.059 0.479 31 P HA -0.075 4.358 4.420 0.021 0.000 0.221 31 P C -0.905 176.399 177.300 0.008 0.000 1.150 31 P CA 1.831 64.939 63.100 0.012 0.000 0.800 31 P CB 0.503 32.212 31.700 0.015 0.000 0.787 32 T N -8.174 106.373 114.554 -0.011 0.000 3.252 32 T HA 0.164 4.494 4.350 -0.034 0.000 0.286 32 T C -1.443 173.225 174.700 -0.052 0.000 1.013 32 T CA -1.754 60.327 62.100 -0.032 0.000 0.914 32 T CB -0.144 68.707 68.868 -0.029 0.000 1.131 32 T HN -0.142 8.064 8.240 -0.011 0.027 0.529 33 S N 0.454 116.128 115.700 -0.043 0.000 2.549 33 S HA 0.703 5.265 4.470 -0.067 -0.133 0.280 33 S C -2.007 172.562 174.600 -0.052 0.000 1.109 33 S CA -1.062 57.108 58.200 -0.050 0.000 0.905 33 S CB 3.383 66.562 63.200 -0.034 0.000 1.081 33 S HN -0.747 7.368 8.310 -0.029 0.177 0.477 34 L N -1.179 120.003 121.223 -0.068 0.000 2.720 34 L HA 0.267 4.661 4.340 -0.047 -0.083 0.261 34 L C -2.370 174.449 176.870 -0.085 0.000 1.046 34 L CA 0.002 54.796 54.840 -0.076 0.000 0.886 34 L CB 5.140 47.124 42.059 -0.125 0.000 1.493 34 L HN 0.768 8.875 8.230 -0.071 0.081 0.407 35 R N 1.269 121.715 120.500 -0.091 0.000 2.631 35 R HA 0.396 4.871 4.340 -0.088 -0.188 0.289 35 R C -1.630 174.565 176.300 -0.176 0.000 1.303 35 R CA -0.401 55.636 56.100 -0.105 0.000 0.989 35 R CB 2.397 32.646 30.300 -0.085 0.000 1.208 35 R HN 0.300 8.532 8.270 -0.064 0.000 0.461 36 V N 8.410 128.208 119.914 -0.192 0.000 2.432 36 V HA 0.376 4.376 4.120 -0.558 -0.215 0.275 36 V C -1.818 174.218 176.094 -0.097 0.000 1.043 36 V CA -0.672 61.462 62.300 -0.278 0.000 0.925 36 V CB 1.948 33.639 31.823 -0.219 0.000 0.985 36 V HN 0.599 8.722 8.190 -0.112 0.000 0.466 37 S N 6.566 122.143 115.700 -0.205 0.000 2.594 37 S HA 0.684 4.911 4.470 -0.654 -0.149 0.296 37 S C -0.951 173.561 174.600 -0.147 0.000 1.124 37 S CA -1.893 56.106 58.200 -0.335 0.000 1.011 37 S CB 1.918 64.906 63.200 -0.353 0.000 1.016 37 S HN -0.159 7.937 8.310 -0.324 0.020 0.485 38 W N 4.394 125.567 121.300 -0.212 0.000 3.052 38 W HA 0.612 5.185 4.660 -0.144 0.000 0.366 38 W C -1.408 175.026 176.519 -0.142 0.000 1.438 38 W CA -2.553 54.693 57.345 -0.165 0.000 1.266 38 W CB 1.088 30.459 29.460 -0.147 0.000 1.720 38 W HN 0.086 7.517 8.180 -1.247 0.000 0.657 39 Q N 0.311 120.196 119.800 0.143 0.000 2.325 39 Q HA 0.235 4.528 4.340 -0.078 0.000 0.270 39 Q C -0.396 175.702 176.000 0.164 0.000 1.020 39 Q CA -1.552 54.280 55.803 0.048 0.000 0.785 39 Q CB 2.903 31.668 28.738 0.045 0.000 1.259 39 Q HN 0.238 8.684 8.270 0.293 0.000 0.452 40 E N 8.373 128.643 120.200 0.118 0.000 2.734 40 E HA -0.187 4.419 4.350 0.425 0.000 0.235 40 E C -1.113 175.605 176.600 0.197 0.000 1.107 40 E CA -1.005 55.535 56.400 0.234 0.000 0.951 40 E CB -0.044 29.751 29.700 0.158 0.000 0.955 40 E HN 0.374 8.735 8.360 0.003 0.000 0.515 41 P HA 0.077 4.574 4.420 0.129 0.000 0.274 41 P C -0.895 176.472 177.300 0.110 0.000 1.260 41 P CA -0.552 62.642 63.100 0.157 0.000 0.793 41 P CB 1.000 32.801 31.700 0.168 0.000 1.048 42 R N -1.448 119.098 120.500 0.076 0.000 2.543 42 R HA -0.103 4.267 4.340 0.050 0.000 0.277 42 R C -1.319 175.005 176.300 0.039 0.000 1.074 42 R CA 1.032 57.163 56.100 0.051 0.000 1.076 42 R CB -0.250 30.075 30.300 0.040 0.000 0.993 42 R HN 0.299 8.614 8.270 0.075 0.000 0.459 43 C N 3.226 122.541 119.300 0.025 0.000 3.018 43 C HA 0.460 4.922 4.460 0.003 0.000 0.413 43 C C -0.290 174.699 174.990 -0.001 0.000 1.015 43 C CA -1.467 57.554 59.018 0.005 0.000 1.233 43 C CB 2.200 29.935 27.740 -0.008 0.000 1.630 43 C HN 0.201 8.447 8.230 0.027 0.000 0.532 44 E N 2.490 122.687 120.200 -0.005 0.000 2.209 44 E HA -0.267 4.082 4.350 -0.002 0.000 0.196 44 E C 0.274 176.865 176.600 -0.015 0.000 0.993 44 E CA 2.181 58.577 56.400 -0.007 0.000 0.819 44 E CB 0.156 29.852 29.700 -0.008 0.000 0.745 44 E HN 0.514 8.871 8.360 -0.005 0.000 0.477 45 R N -2.047 118.437 120.500 -0.026 0.000 2.668 45 R HA 0.384 4.706 4.340 -0.029 0.000 0.279 45 R C -2.098 174.177 176.300 -0.041 0.000 0.976 45 R CA -3.747 52.331 56.100 -0.036 0.000 0.978 45 R CB -0.324 29.945 30.300 -0.051 0.000 1.133 45 R HN -0.697 7.522 8.270 -0.028 0.035 0.484 46 P HA 0.060 4.466 4.420 -0.022 0.000 0.271 46 P C -0.716 176.542 177.300 -0.070 0.000 1.233 46 P CA -0.305 62.772 63.100 -0.038 0.000 0.764 46 P CB 0.405 32.087 31.700 -0.029 0.000 0.825 47 L N 3.253 124.431 121.223 -0.075 0.000 2.483 47 L HA -0.199 4.122 4.340 -0.202 -0.102 0.276 47 L C 0.713 177.504 176.870 -0.132 0.000 1.213 47 L CA 0.893 55.643 54.840 -0.150 0.000 0.843 47 L CB -0.117 41.834 42.059 -0.181 0.000 1.107 47 L HN 0.291 8.497 8.230 -0.039 0.000 0.487 48 Q N -0.533 119.149 119.800 -0.197 0.000 2.392 48 Q HA 0.124 4.414 4.340 -0.083 0.000 0.219 48 Q C 0.090 176.030 176.000 -0.099 0.000 0.895 48 Q CA 0.201 55.922 55.803 -0.138 0.000 0.929 48 Q CB 1.907 30.543 28.738 -0.171 0.000 1.077 48 Q HN 0.618 8.609 8.270 -0.287 0.107 0.532 49 G N -4.631 104.064 108.800 -0.174 0.000 2.364 49 G HA2 0.222 4.266 3.960 0.141 0.000 0.286 49 G HA3 0.222 4.314 3.960 0.033 -0.112 0.286 49 G C -3.088 171.717 174.900 -0.158 0.000 1.241 49 G CA 0.717 45.806 45.100 -0.019 0.000 0.887 49 G HN -0.744 7.352 8.290 -0.323 0.000 0.484 50 Y N -3.373 117.035 120.300 0.180 0.000 2.625 50 Y HA 0.401 5.154 4.550 0.194 -0.087 0.338 50 Y C -2.382 173.652 175.900 0.224 0.000 1.123 50 Y CA -0.610 57.607 58.100 0.194 0.000 1.046 50 Y CB 5.508 44.094 38.460 0.210 0.000 1.299 50 Y HN -0.428 8.051 8.280 0.333 0.000 0.464 51 S N -0.311 115.567 115.700 0.295 0.000 2.672 51 S HA 0.787 5.574 4.470 0.138 -0.234 0.291 51 S C -1.603 172.959 174.600 -0.062 0.000 1.145 51 S CA -1.249 57.011 58.200 0.100 0.000 1.013 51 S CB 1.947 65.085 63.200 -0.104 0.000 1.017 51 S HN 0.745 9.213 8.310 0.264 0.000 0.487 52 V N 8.610 128.514 119.914 -0.016 0.000 2.284 52 V HA 0.285 4.372 4.120 -0.055 0.000 0.274 52 V C -1.065 175.087 176.094 0.097 0.000 1.023 52 V CA -1.525 60.789 62.300 0.024 0.000 0.808 52 V CB -0.180 31.717 31.823 0.124 0.000 1.035 52 V HN 1.017 9.123 8.190 0.051 0.115 0.445 53 E N 9.446 129.660 120.200 0.024 0.000 2.174 53 E HA 0.597 5.102 4.350 -0.102 -0.216 0.282 53 E C -1.285 175.301 176.600 -0.022 0.000 0.992 53 E CA -1.162 55.207 56.400 -0.051 0.000 0.803 53 E CB 2.333 31.965 29.700 -0.113 0.000 1.090 53 E HN -0.077 8.279 8.360 -0.006 0.000 0.396 54 Y N 0.993 121.198 120.300 -0.158 0.000 2.524 54 Y HA 1.005 5.568 4.550 -0.438 -0.276 0.347 54 Y C -2.585 173.211 175.900 -0.173 0.000 1.005 54 Y CA -3.114 54.725 58.100 -0.434 0.000 1.025 54 Y CB 3.751 41.523 38.460 -1.147 0.000 1.275 54 Y HN 0.437 8.441 8.280 -0.460 0.000 0.460 55 Q N -0.292 119.593 119.800 0.142 0.000 2.594 55 Q HA 0.390 5.104 4.340 0.434 -0.113 0.278 55 Q C -1.938 174.220 176.000 0.263 0.000 0.961 55 Q CA -1.308 54.656 55.803 0.268 0.000 0.844 55 Q CB 4.429 33.199 28.738 0.053 0.000 1.475 55 Q HN -0.142 8.171 8.270 0.071 0.000 0.389 56 L N 2.646 123.945 121.223 0.127 0.000 2.700 56 L HA -0.285 3.730 4.340 -0.898 -0.214 0.276 56 L C 0.978 177.756 176.870 -0.153 0.000 1.200 56 L CA 1.365 56.023 54.840 -0.304 0.000 0.951 56 L CB -0.607 41.344 42.059 -0.180 0.000 1.226 56 L HN 0.708 9.109 8.230 0.284 0.000 0.489 57 L N 4.360 125.473 121.223 -0.183 0.000 2.010 57 L HA -0.396 3.916 4.340 -0.046 0.000 0.219 57 L C 1.107 177.933 176.870 -0.074 0.000 1.077 57 L CA 2.915 57.701 54.840 -0.090 0.000 0.773 57 L CB 0.269 42.275 42.059 -0.088 0.000 0.892 57 L HN 0.537 8.452 8.230 -0.298 0.136 0.436 58 N N -1.157 117.486 118.700 -0.094 0.000 2.069 58 N HA -0.157 4.549 4.740 -0.058 0.000 0.191 58 N C -0.166 175.316 175.510 -0.045 0.000 1.031 58 N CA 1.230 54.240 53.050 -0.067 0.000 0.852 58 N CB 0.316 38.758 38.487 -0.075 0.000 1.018 58 N HN 0.005 8.308 8.380 -0.133 -0.003 0.423 59 G N -1.998 106.776 108.800 -0.042 0.000 2.588 59 G HA2 -0.134 3.845 3.960 -0.020 0.000 0.239 59 G HA3 -0.134 3.813 3.960 -0.021 0.000 0.239 59 G C -1.906 172.990 174.900 -0.006 0.000 1.275 59 G CA -0.325 44.762 45.100 -0.022 0.000 1.181 59 G HN -0.481 7.695 8.290 -0.060 0.078 0.595 60 G N 1.877 110.685 108.800 0.013 0.000 3.495 60 G HA2 0.050 4.026 3.960 0.027 0.000 0.178 60 G HA3 0.050 4.049 3.960 0.066 0.000 0.178 60 G C -2.024 172.903 174.900 0.045 0.000 1.262 60 G CA 0.383 45.507 45.100 0.040 0.000 1.096 60 G HN 0.043 8.341 8.290 0.014 0.000 0.727 61 E N 1.983 122.244 120.200 0.102 0.000 2.197 61 E HA 0.202 4.543 4.350 -0.014 0.000 0.281 61 E C -1.574 175.063 176.600 0.061 0.000 0.995 61 E CA -0.808 55.631 56.400 0.065 0.000 0.808 61 E CB 1.550 31.333 29.700 0.139 0.000 1.093 61 E HN -0.006 8.452 8.360 0.163 0.000 0.394 62 L N 6.591 127.748 121.223 -0.110 0.000 2.272 62 L HA 0.369 4.796 4.340 -0.136 -0.169 0.289 62 L C -1.277 175.365 176.870 -0.381 0.000 1.032 62 L CA -1.018 53.712 54.840 -0.184 0.000 0.810 62 L CB 0.624 42.588 42.059 -0.158 0.000 1.205 62 L HN 0.359 8.499 8.230 -0.150 0.000 0.422 63 H N 7.268 125.964 119.070 -0.623 0.000 2.551 63 H HA 0.283 4.627 4.556 -0.354 0.000 0.321 63 H C -1.561 173.468 175.328 -0.500 0.000 1.028 63 H CA -1.169 54.504 56.048 -0.625 0.000 1.215 63 H CB 2.016 31.222 29.762 -0.927 0.000 1.414 63 H HN 0.713 8.635 8.280 -0.597 0.000 0.480 64 R N 6.277 126.666 120.500 -0.185 0.000 2.229 64 R HA 0.091 4.357 4.340 -0.124 0.000 0.328 64 R C -1.565 174.727 176.300 -0.015 0.000 1.009 64 R CA -0.909 55.122 56.100 -0.115 0.000 0.864 64 R CB 0.765 30.984 30.300 -0.134 0.000 1.085 64 R HN 0.458 8.616 8.270 -0.187 0.000 0.453 65 L N 7.498 128.750 121.223 0.047 0.000 2.287 65 L HA 0.285 4.691 4.340 0.110 0.000 0.287 65 L C -1.069 175.873 176.870 0.121 0.000 1.022 65 L CA -1.099 53.811 54.840 0.117 0.000 0.814 65 L CB 1.332 43.510 42.059 0.199 0.000 1.217 65 L HN 0.102 8.242 8.230 0.037 0.112 0.420 66 N N 4.236 123.015 118.700 0.131 0.000 2.473 66 N HA 0.506 5.511 4.740 0.200 -0.145 0.291 66 N C -1.065 174.563 175.510 0.196 0.000 1.083 66 N CA -0.896 52.256 53.050 0.171 0.000 0.951 66 N CB 1.906 40.483 38.487 0.151 0.000 1.164 66 N HN 0.366 8.815 8.380 0.115 0.000 0.480 67 I N 3.119 123.838 120.570 0.248 0.000 2.359 67 I HA 0.508 4.810 4.170 0.221 0.000 0.284 67 I C -1.692 174.549 176.117 0.207 0.000 1.018 67 I CA -4.570 56.886 61.300 0.261 0.000 1.173 67 I CB -0.028 38.215 38.000 0.406 0.000 1.326 67 I HN 0.541 8.919 8.210 0.280 0.000 0.462 68 P HA -0.021 4.455 4.420 0.093 0.000 0.239 68 P C -1.461 175.900 177.300 0.101 0.000 1.184 68 P CA 0.474 63.638 63.100 0.106 0.000 0.760 68 P CB 0.111 31.861 31.700 0.084 0.000 0.884 69 N N -2.163 116.622 118.700 0.142 0.000 2.491 69 N HA 0.199 4.997 4.740 0.097 0.000 0.274 69 N C -0.728 174.910 175.510 0.212 0.000 1.023 69 N CA -3.264 49.866 53.050 0.133 0.000 0.902 69 N CB 1.202 39.750 38.487 0.103 0.000 1.267 69 N HN -0.660 7.715 8.380 0.181 0.113 0.503 70 P HA -0.095 4.534 4.420 0.349 0.000 0.234 70 P C -1.126 176.354 177.300 0.300 0.000 1.167 70 P CA 1.154 64.402 63.100 0.247 0.000 0.763 70 P CB 0.635 32.389 31.700 0.091 0.000 0.835 71 A N -4.992 117.931 122.820 0.171 0.000 2.063 71 A HA 0.018 4.397 4.320 0.100 0.000 0.211 71 A C -0.747 176.844 177.584 0.011 0.000 1.177 71 A CA -0.472 51.618 52.037 0.088 0.000 0.759 71 A CB -0.068 18.956 19.000 0.040 0.000 0.857 71 A HN -0.244 8.072 8.150 0.141 -0.081 0.468 72 Q N 0.500 120.321 119.800 0.034 0.000 2.359 72 Q HA -0.138 4.119 4.340 -0.138 0.000 0.249 72 Q C -0.221 175.615 176.000 -0.273 0.000 1.181 72 Q CA 0.416 56.174 55.803 -0.076 0.000 0.897 72 Q CB -0.964 27.784 28.738 0.017 0.000 1.424 72 Q HN -0.706 7.527 8.270 0.110 0.103 0.478 73 T N 1.596 115.774 114.554 -0.628 0.000 3.264 73 T HA 0.101 3.326 4.350 -1.876 0.000 0.257 73 T C -1.562 171.950 174.700 -1.981 0.000 0.976 73 T CA -0.842 60.340 62.100 -1.530 0.000 0.908 73 T CB -0.000 68.183 68.868 -1.141 0.000 1.082 73 T HN -0.319 7.641 8.240 -0.466 0.000 0.567 74 S N 0.356 115.309 115.700 -1.244 0.000 2.562 74 S HA 0.751 4.848 4.470 -0.974 -0.211 0.274 74 S C -2.038 172.405 174.600 -0.262 0.000 1.160 74 S CA -0.880 56.855 58.200 -0.775 0.000 0.933 74 S CB 2.665 65.582 63.200 -0.472 0.000 1.100 74 S HN -0.806 6.938 8.310 -0.782 0.096 0.468 75 V N 2.614 122.519 119.914 -0.015 0.000 2.841 75 V HA 0.372 4.528 4.120 0.061 0.000 0.310 75 V C -2.514 173.613 176.094 0.055 0.000 1.090 75 V CA -2.135 60.232 62.300 0.110 0.000 0.930 75 V CB 3.699 35.697 31.823 0.292 0.000 1.014 75 V HN 0.980 9.175 8.190 0.008 0.000 0.425 76 V N 7.110 127.046 119.914 0.036 0.000 2.383 76 V HA 0.182 4.437 4.120 -0.027 -0.150 0.275 76 V C -0.571 175.535 176.094 0.019 0.000 1.036 76 V CA -0.618 61.684 62.300 0.003 0.000 0.889 76 V CB 0.428 32.245 31.823 -0.009 0.000 0.985 76 V HN 0.231 8.449 8.190 0.046 0.000 0.459 77 V N 9.963 129.866 119.914 -0.019 0.000 2.370 77 V HA 0.146 4.271 4.120 0.009 0.000 0.279 77 V C -1.226 174.803 176.094 -0.109 0.000 1.029 77 V CA -0.715 61.557 62.300 -0.047 0.000 0.870 77 V CB 0.686 32.477 31.823 -0.053 0.000 0.984 77 V HN 0.667 8.703 8.190 -0.055 0.121 0.451 78 E N 6.240 126.379 120.200 -0.101 0.000 2.428 78 E HA 0.528 4.963 4.350 -0.112 -0.152 0.259 78 E C -1.305 175.215 176.600 -0.132 0.000 0.930 78 E CA -1.904 54.435 56.400 -0.101 0.000 0.823 78 E CB 3.142 32.813 29.700 -0.048 0.000 1.403 78 E HN 0.279 8.601 8.360 -0.063 0.000 0.415 79 D N -4.399 115.941 120.400 -0.101 0.000 2.835 79 D HA -0.334 4.269 4.640 -0.063 0.000 0.230 79 D C -0.608 175.600 176.300 -0.154 0.000 1.130 79 D CA 1.363 55.306 54.000 -0.094 0.000 0.738 79 D CB -1.866 38.895 40.800 -0.066 0.000 1.090 79 D HN -0.164 8.160 8.370 -0.077 0.000 0.433 80 L N -3.664 117.452 121.223 -0.178 0.000 2.397 80 L HA 0.214 4.371 4.340 -0.305 0.000 0.266 80 L C -0.232 176.604 176.870 -0.058 0.000 1.040 80 L CA -1.108 53.595 54.840 -0.229 0.000 0.800 80 L CB 1.665 43.515 42.059 -0.348 0.000 1.324 80 L HN -0.828 7.317 8.230 -0.142 0.000 0.469 81 L N -0.296 120.967 121.223 0.067 0.000 2.317 81 L HA 0.471 4.783 4.340 -0.047 0.000 0.281 81 L C -1.960 174.963 176.870 0.088 0.000 1.024 81 L CA -3.323 51.511 54.840 -0.010 0.000 0.810 81 L CB 1.203 43.090 42.059 -0.286 0.000 1.240 81 L HN -0.239 8.124 8.230 0.222 0.000 0.427 82 P HA -0.022 4.468 4.420 0.115 0.000 0.271 82 P C -0.392 177.065 177.300 0.262 0.000 1.218 82 P CA -0.556 62.620 63.100 0.126 0.000 0.780 82 P CB 0.566 32.311 31.700 0.074 0.000 0.901 83 N N -2.823 115.990 118.700 0.188 0.000 2.727 83 N HA -0.444 4.513 4.740 0.069 -0.175 0.249 83 N C -1.612 173.974 175.510 0.125 0.000 1.048 83 N CA 1.580 54.711 53.050 0.135 0.000 0.714 83 N CB -0.679 37.863 38.487 0.092 0.000 0.959 83 N HN 0.224 8.682 8.380 0.131 0.000 0.544 84 H N -2.705 116.373 119.070 0.012 0.000 2.771 84 H HA 0.254 4.746 4.556 -0.107 0.000 0.361 84 H C -1.118 174.137 175.328 -0.122 0.000 1.108 84 H CA -1.390 54.610 56.048 -0.080 0.000 1.201 84 H CB 3.999 33.708 29.762 -0.088 0.000 1.681 84 H HN -0.575 7.854 8.280 0.259 0.006 0.534 85 S N 2.939 118.538 115.700 -0.169 0.000 2.562 85 S HA 0.699 5.422 4.470 -0.005 -0.256 0.275 85 S C -0.903 173.512 174.600 -0.309 0.000 1.281 85 S CA -0.440 57.681 58.200 -0.133 0.000 1.045 85 S CB 1.284 64.416 63.200 -0.114 0.000 0.962 85 S HN 0.420 8.590 8.310 -0.234 0.000 0.503 86 Y N 1.406 121.738 120.300 0.053 0.000 2.354 86 Y HA 0.252 5.038 4.550 -0.010 -0.243 0.330 86 Y C -0.876 175.021 175.900 -0.005 0.000 1.011 86 Y CA -0.720 57.377 58.100 -0.004 0.000 1.099 86 Y CB 3.753 42.173 38.460 -0.067 0.000 1.179 86 Y HN 0.117 8.509 8.280 0.186 0.000 0.442 87 V N 4.497 124.464 119.914 0.088 0.000 2.370 87 V HA 0.053 4.281 4.120 0.180 0.000 0.257 87 V C -1.687 174.457 176.094 0.085 0.000 1.064 87 V CA -0.511 61.855 62.300 0.110 0.000 0.975 87 V CB 0.681 32.542 31.823 0.062 0.000 1.067 87 V HN 0.661 8.888 8.190 0.062 0.000 0.485 88 F N 10.901 131.016 119.950 0.276 0.000 2.375 88 F HA 0.292 5.169 4.527 0.304 -0.166 0.362 88 F C -0.659 175.260 175.800 0.198 0.000 1.129 88 F CA -0.525 57.657 58.000 0.304 0.000 1.154 88 F CB 0.333 39.610 39.000 0.462 0.000 1.205 88 F HN 0.480 9.042 8.300 0.606 0.102 0.513 89 R N 4.544 125.174 120.500 0.218 0.000 2.247 89 R HA 0.554 5.228 4.340 0.134 -0.253 0.329 89 R C -0.593 175.727 176.300 0.034 0.000 1.014 89 R CA -1.378 54.788 56.100 0.110 0.000 0.907 89 R CB 0.702 31.028 30.300 0.043 0.000 1.146 89 R HN 1.029 9.392 8.270 0.156 0.000 0.499 90 V N 5.781 125.687 119.914 -0.013 0.000 2.546 90 V HA 0.435 4.589 4.120 -0.234 -0.175 0.284 90 V C -1.212 174.796 176.094 -0.145 0.000 1.050 90 V CA 0.202 62.378 62.300 -0.207 0.000 0.981 90 V CB 1.127 32.684 31.823 -0.442 0.000 0.990 90 V HN -0.213 8.000 8.190 0.038 0.000 0.474 91 R N 5.516 125.946 120.500 -0.117 0.000 2.837 91 R HA 0.594 5.096 4.340 0.054 -0.130 0.271 91 R C -2.270 174.153 176.300 0.205 0.000 0.993 91 R CA -2.358 53.776 56.100 0.057 0.000 0.931 91 R CB 5.016 35.347 30.300 0.052 0.000 1.206 91 R HN 0.935 8.997 8.270 -0.172 0.105 0.474 92 A N 0.082 123.016 122.820 0.190 0.000 2.356 92 A HA 0.509 4.604 4.320 -0.374 0.000 0.323 92 A C -2.597 174.883 177.584 -0.173 0.000 1.119 92 A CA -1.957 50.008 52.037 -0.120 0.000 0.790 92 A CB 3.872 22.775 19.000 -0.162 0.000 1.273 92 A HN 0.225 8.488 8.150 0.189 0.000 0.452 93 Q N 1.071 120.517 119.800 -0.590 0.000 2.323 93 Q HA 0.522 4.554 4.340 -0.764 -0.150 0.271 93 Q C -1.493 174.163 176.000 -0.574 0.000 1.048 93 Q CA -1.440 53.833 55.803 -0.883 0.000 0.792 93 Q CB 3.990 31.641 28.738 -1.812 0.000 1.280 93 Q HN -0.128 7.714 8.270 -0.712 0.000 0.441 94 S N 5.443 120.881 115.700 -0.437 0.000 2.667 94 S HA 0.414 4.722 4.470 -0.269 0.000 0.292 94 S C -0.707 173.749 174.600 -0.241 0.000 1.126 94 S CA -1.589 56.443 58.200 -0.280 0.000 0.881 94 S CB 3.577 66.666 63.200 -0.185 0.000 1.132 94 S HN -0.043 7.995 8.310 -0.452 0.000 0.492 95 Q N 1.029 120.730 119.800 -0.165 0.000 2.315 95 Q HA -0.352 3.908 4.340 -0.133 0.000 0.213 95 Q C 0.854 176.780 176.000 -0.122 0.000 0.994 95 Q CA 2.824 58.550 55.803 -0.128 0.000 0.906 95 Q CB -0.043 28.643 28.738 -0.087 0.000 0.918 95 Q HN 0.419 8.603 8.270 -0.144 0.000 0.427 96 E N -1.577 118.549 120.200 -0.123 0.000 2.011 96 E HA -0.084 4.222 4.350 -0.073 0.000 0.191 96 E C 0.642 177.171 176.600 -0.118 0.000 0.980 96 E CA 1.228 57.571 56.400 -0.096 0.000 0.814 96 E CB 1.099 30.756 29.700 -0.073 0.000 0.775 96 E HN -0.612 7.623 8.360 -0.130 0.047 0.454 97 G N -3.843 104.856 108.800 -0.168 0.000 2.340 97 G HA2 0.010 3.789 3.960 -0.301 0.000 0.299 97 G HA3 0.010 3.922 3.960 -0.079 0.000 0.299 97 G C -2.572 172.185 174.900 -0.237 0.000 1.291 97 G CA -0.378 44.602 45.100 -0.200 0.000 0.841 97 G HN -0.887 7.299 8.290 -0.174 0.000 0.500 98 W N 1.060 122.335 121.300 -0.042 0.000 2.356 98 W HA 0.246 5.038 4.660 -0.066 -0.171 0.311 98 W C 0.464 176.960 176.519 -0.037 0.000 1.328 98 W CA 0.705 58.021 57.345 -0.049 0.000 1.251 98 W CB 0.381 29.815 29.460 -0.043 0.000 1.280 98 W HN 0.160 8.407 8.180 0.112 0.000 0.524 99 G N 3.601 112.509 108.800 0.179 0.000 3.229 99 G HA2 0.378 4.390 3.960 0.086 0.000 0.165 99 G HA3 0.378 4.619 3.960 0.070 -0.238 0.165 99 G C -1.078 173.891 174.900 0.115 0.000 1.753 99 G CA -0.264 44.901 45.100 0.108 0.000 1.054 99 G HN -0.276 8.113 8.290 0.165 0.000 0.544 100 R N -0.062 120.490 120.500 0.086 0.000 2.607 100 R HA 0.296 4.674 4.340 0.062 0.000 0.261 100 R C -1.370 174.973 176.300 0.072 0.000 1.051 100 R CA -1.336 54.806 56.100 0.070 0.000 1.110 100 R CB 2.873 33.208 30.300 0.057 0.000 1.158 100 R HN -0.491 7.825 8.270 0.077 0.000 0.543 101 E N -2.109 118.121 120.200 0.050 0.000 2.314 101 E HA 0.596 5.079 4.350 0.041 -0.109 0.272 101 E C -1.597 175.029 176.600 0.043 0.000 0.884 101 E CA -1.725 54.697 56.400 0.037 0.000 0.753 101 E CB 3.100 32.804 29.700 0.007 0.000 1.213 101 E HN 0.092 8.478 8.360 0.043 0.000 0.432 102 R N 2.469 122.997 120.500 0.048 0.000 2.349 102 R HA 0.159 4.541 4.340 0.069 0.000 0.299 102 R C -0.924 175.432 176.300 0.093 0.000 1.027 102 R CA -1.350 54.793 56.100 0.071 0.000 0.958 102 R CB 1.801 32.150 30.300 0.082 0.000 1.047 102 R HN 0.104 8.393 8.270 0.032 0.000 0.468 103 E N 4.631 124.894 120.200 0.105 0.000 2.249 103 E HA -0.009 4.428 4.350 0.145 0.000 0.280 103 E C -0.731 175.988 176.600 0.198 0.000 1.016 103 E CA -0.645 55.837 56.400 0.136 0.000 0.830 103 E CB 1.694 31.454 29.700 0.099 0.000 1.081 103 E HN 0.358 8.773 8.360 0.092 0.000 0.395 104 G N 5.320 114.299 108.800 0.298 0.000 2.354 104 G HA2 0.200 4.350 3.960 0.317 0.000 0.285 104 G HA3 0.200 4.519 3.960 0.599 0.000 0.285 104 G C -2.495 172.682 174.900 0.462 0.000 1.390 104 G CA 0.013 45.376 45.100 0.437 0.000 1.231 104 G HN 0.030 8.501 8.290 0.302 0.000 0.603 105 V N 6.012 126.043 119.914 0.196 0.000 2.539 105 V HA 0.772 5.274 4.120 0.225 -0.248 0.292 105 V C -0.986 174.999 176.094 -0.182 0.000 1.045 105 V CA -1.264 61.089 62.300 0.087 0.000 0.945 105 V CB 2.085 33.943 31.823 0.057 0.000 0.993 105 V HN 0.039 8.323 8.190 0.157 0.000 0.464 106 I N 7.632 128.076 120.570 -0.209 0.000 2.646 106 I HA 0.403 4.320 4.170 -0.422 0.000 0.299 106 I C -1.916 174.145 176.117 -0.094 0.000 1.036 106 I CA -1.779 59.301 61.300 -0.368 0.000 1.074 106 I CB 4.441 42.018 38.000 -0.704 0.000 1.258 106 I HN 0.145 8.384 8.210 0.049 0.000 0.430 107 T N 9.254 123.754 114.554 -0.091 0.000 2.874 107 T HA 0.158 4.507 4.350 -0.002 0.000 0.321 107 T C -1.074 173.625 174.700 -0.003 0.000 1.075 107 T CA -1.186 60.897 62.100 -0.028 0.000 0.966 107 T CB 0.469 69.314 68.868 -0.039 0.000 1.001 107 T HN 0.128 8.287 8.240 -0.136 0.000 0.476 108 I N 6.822 127.422 120.570 0.051 0.000 2.872 108 I HA -0.255 3.937 4.170 0.036 0.000 0.287 108 I C -0.898 175.240 176.117 0.035 0.000 1.197 108 I CA 0.130 61.465 61.300 0.057 0.000 1.390 108 I CB -1.125 36.942 38.000 0.112 0.000 1.400 108 I HN -0.204 8.062 8.210 0.093 0.000 0.544 109 E N 7.552 127.762 120.200 0.018 0.000 2.186 109 E HA 0.248 4.607 4.350 0.015 0.000 0.255 109 E C -1.412 175.195 176.600 0.013 0.000 0.881 109 E CA -1.113 55.294 56.400 0.012 0.000 0.752 109 E CB 1.219 30.920 29.700 0.002 0.000 1.176 109 E HN 0.088 8.455 8.360 0.012 0.000 0.421 110 S N 3.247 118.957 115.700 0.017 0.000 2.690 110 S HA 0.093 4.570 4.470 0.012 0.000 0.291 110 S C 0.104 174.711 174.600 0.010 0.000 1.138 110 S CA -0.221 57.987 58.200 0.014 0.000 1.013 110 S CB 0.974 64.186 63.200 0.019 0.000 1.053 110 S HN 0.184 8.506 8.310 0.021 0.000 0.539 111 Q N 1.089 120.894 119.800 0.008 0.000 2.470 111 Q HA -0.256 4.087 4.340 0.005 0.000 0.294 111 Q C -2.141 173.862 176.000 0.004 0.000 1.356 111 Q CA 0.320 56.127 55.803 0.006 0.000 0.805 111 Q CB -0.481 28.261 28.738 0.007 0.000 1.157 111 Q HN 0.319 8.594 8.270 0.008 0.000 0.431 112 V N -0.878 119.038 119.914 0.004 0.000 2.482 112 V HA 0.183 4.305 4.120 0.002 0.000 0.295 112 V C -0.019 176.076 176.094 0.002 0.000 1.026 112 V CA -0.898 61.404 62.300 0.003 0.000 0.856 112 V CB 0.848 32.672 31.823 0.003 0.000 1.001 112 V HN -0.210 7.982 8.190 0.004 0.000 0.424 113 S N 7.290 122.991 115.700 0.002 0.000 2.481 113 S HA 0.118 4.589 4.470 0.001 0.000 0.243 113 S C 0.528 175.129 174.600 0.001 0.000 1.152 113 S CA -0.260 57.940 58.200 0.001 0.000 1.168 113 S CB 0.710 63.911 63.200 0.001 0.000 0.835 113 S HN 0.309 8.620 8.310 0.001 0.000 0.474 114 G N 2.267 111.068 108.800 0.001 0.000 2.591 114 G HA2 -0.286 3.675 3.960 0.002 0.000 0.278 114 G HA3 -0.286 3.675 3.960 0.001 0.000 0.278 114 G C -2.026 172.874 174.900 0.001 0.000 1.293 114 G CA -0.615 44.486 45.100 0.001 0.000 0.930 114 G HN -0.311 7.903 8.290 0.002 0.077 0.562 115 P HA 0.046 4.467 4.420 0.001 0.000 0.282 115 P C -1.575 175.725 177.300 0.001 0.000 1.286 115 P CA -0.591 62.509 63.100 0.001 0.000 0.777 115 P CB 0.720 32.420 31.700 0.001 0.000 1.184 116 S N -1.051 114.649 115.700 0.000 0.000 2.775 116 S HA 0.106 4.576 4.470 0.000 0.000 0.277 116 S C -0.054 174.546 174.600 0.000 0.000 1.156 116 S CA -0.215 57.985 58.200 0.000 0.000 1.081 116 S CB 0.744 63.944 63.200 0.000 0.000 1.054 116 S HN -0.094 8.216 8.310 0.000 0.000 0.482 117 S N 5.699 121.399 115.700 -0.000 0.000 2.549 117 S HA 0.072 4.542 4.470 0.000 0.000 0.283 117 S C 0.542 175.142 174.600 -0.000 0.000 1.320 117 S CA 0.503 58.703 58.200 -0.000 0.000 1.058 117 S CB 0.439 63.639 63.200 -0.000 0.000 0.882 117 S HN 0.362 8.672 8.310 -0.000 0.000 0.498 118 G N 0.000 108.800 108.800 -0.000 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 118 G HN 0.000 8.290 8.290 0.000 0.000 0.925