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 1wqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVQ KPLHEQLWYH GAIPRAEVAE LLVHSGDFLV RESQGKQEYV DATA SEQUENCE LSVLWDGLPR HFIIQSLDNL YRLEGEGFPS IPLLIDHLLS TQQPLTKKSG DATA SEQUENCE VVLHRAVPSG PSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -1.086 114.615 115.700 0.002 0.000 2.672 2 S HA 0.667 5.138 4.470 0.002 0.000 0.271 2 S C -1.790 172.811 174.600 0.002 0.000 1.171 2 S CA -0.598 57.603 58.200 0.002 0.000 0.817 2 S CB 1.134 64.335 63.200 0.002 0.000 1.150 2 S HN 0.490 8.801 8.310 0.002 0.000 0.478 3 S N -0.413 115.288 115.700 0.002 0.000 2.672 3 S HA 0.410 4.881 4.470 0.001 0.000 0.271 3 S C -1.746 172.855 174.600 0.002 0.000 1.171 3 S CA -0.474 57.727 58.200 0.002 0.000 0.817 3 S CB 2.227 65.430 63.200 0.003 0.000 1.150 3 S HN 0.504 8.816 8.310 0.002 0.000 0.478 4 G N 0.460 109.261 108.800 0.002 0.000 2.569 4 G HA2 0.681 4.643 3.960 0.002 0.000 0.300 4 G HA3 0.681 4.642 3.960 0.001 0.000 0.300 4 G C -2.059 172.843 174.900 0.003 0.000 1.269 4 G CA -0.501 44.600 45.100 0.002 0.000 0.959 4 G HN 0.308 8.600 8.290 0.002 0.000 0.478 5 S N 0.361 116.063 115.700 0.004 0.000 2.668 5 S HA 0.336 4.809 4.470 0.006 0.000 0.277 5 S C -1.268 173.335 174.600 0.005 0.000 1.170 5 S CA -0.105 58.099 58.200 0.005 0.000 0.994 5 S CB 2.117 65.320 63.200 0.006 0.000 1.051 5 S HN 0.428 8.740 8.310 0.003 0.000 0.484 6 S N 2.365 118.068 115.700 0.005 0.000 2.705 6 S HA 0.208 4.681 4.470 0.005 0.000 0.280 6 S C -0.676 173.927 174.600 0.006 0.000 1.174 6 S CA -0.138 58.064 58.200 0.004 0.000 0.823 6 S CB 0.751 63.951 63.200 0.000 0.000 1.162 6 S HN -0.013 8.300 8.310 0.005 0.000 0.487 7 G N 2.020 110.823 108.800 0.006 0.000 3.064 7 G HA2 0.224 4.191 3.960 0.011 0.000 0.286 7 G HA3 0.224 4.190 3.960 0.010 0.000 0.286 7 G C 0.467 175.368 174.900 0.003 0.000 0.834 7 G CA -0.591 44.514 45.100 0.008 0.000 1.856 7 G HN 0.538 8.831 8.290 0.005 0.000 0.559 8 E N 4.493 124.694 120.200 0.002 0.000 2.265 8 E HA -0.348 3.991 4.350 -0.017 0.000 0.196 8 E C 1.285 177.884 176.600 -0.002 0.000 0.996 8 E CA 2.443 58.840 56.400 -0.005 0.000 0.832 8 E CB -0.084 29.617 29.700 0.002 0.000 0.756 8 E HN -0.300 8.033 8.360 0.007 0.032 0.491 9 V N -1.503 118.417 119.914 0.010 0.000 2.469 9 V HA -0.354 3.787 4.120 0.036 0.000 0.251 9 V C 0.742 176.837 176.094 0.001 0.000 1.064 9 V CA 2.377 64.685 62.300 0.013 0.000 1.066 9 V CB 0.085 31.909 31.823 0.001 0.000 0.667 9 V HN -0.004 8.163 8.190 0.012 0.030 0.461 10 Q N -3.589 116.207 119.800 -0.006 0.000 2.444 10 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 10 Q C 0.145 176.118 176.000 -0.046 0.000 0.948 10 Q CA 0.570 56.366 55.803 -0.012 0.000 0.946 10 Q CB 0.156 28.894 28.738 -0.000 0.000 1.027 10 Q HN -0.717 7.526 8.270 -0.002 0.026 0.513 11 K N 0.498 120.857 120.400 -0.069 0.000 2.436 11 K HA -0.110 4.146 4.320 -0.107 0.000 0.275 11 K C -1.552 174.923 176.600 -0.209 0.000 0.999 11 K CA -1.214 54.997 56.287 -0.125 0.000 0.980 11 K CB -0.862 31.561 32.500 -0.130 0.000 0.919 11 K HN -0.305 7.725 8.250 -0.050 0.190 0.484 12 P HA -0.008 4.212 4.420 -0.333 0.000 0.268 12 P C 1.128 178.075 177.300 -0.588 0.000 1.205 12 P CA -0.665 62.135 63.100 -0.501 0.000 0.771 12 P CB 0.925 32.094 31.700 -0.884 0.000 0.858 13 L N 2.932 123.842 121.223 -0.521 0.000 2.081 13 L HA -0.428 3.528 4.340 -0.641 0.000 0.212 13 L C 1.539 178.035 176.870 -0.623 0.000 1.080 13 L CA 3.832 58.308 54.840 -0.608 0.000 0.754 13 L CB 0.063 41.749 42.059 -0.622 0.000 0.893 13 L HN 0.640 8.627 8.230 -0.405 0.000 0.433 14 H N -3.259 115.606 119.070 -0.341 0.000 2.518 14 H HA -0.191 4.346 4.556 -0.032 0.000 0.292 14 H C 0.704 176.015 175.328 -0.028 0.000 1.068 14 H CA 1.687 57.670 56.048 -0.109 0.000 1.275 14 H CB -0.745 29.004 29.762 -0.022 0.000 1.375 14 H HN 0.395 8.295 8.280 -0.618 0.009 0.563 15 E N -3.325 116.812 120.200 -0.104 0.000 2.498 15 E HA 0.113 4.474 4.350 0.019 0.000 0.203 15 E C -0.525 175.927 176.600 -0.248 0.000 1.013 15 E CA -1.028 55.328 56.400 -0.074 0.000 0.927 15 E CB 0.591 30.268 29.700 -0.038 0.000 1.012 15 E HN -0.398 7.570 8.360 -0.397 0.153 0.482 16 Q N 0.709 120.227 119.800 -0.469 0.000 2.300 16 Q HA -0.064 3.870 4.340 -0.677 0.000 0.280 16 Q C 1.835 177.456 176.000 -0.631 0.000 1.033 16 Q CA -0.175 55.128 55.803 -0.833 0.000 0.903 16 Q CB 0.640 28.267 28.738 -1.852 0.000 1.195 16 Q HN -0.514 7.296 8.270 -0.475 0.176 0.386 17 L N 0.600 121.522 121.223 -0.500 0.000 2.187 17 L HA -0.073 4.113 4.340 -0.257 0.000 0.213 17 L C 0.876 177.608 176.870 -0.231 0.000 1.100 17 L CA 2.560 57.229 54.840 -0.285 0.000 0.765 17 L CB -1.030 40.942 42.059 -0.146 0.000 0.904 17 L HN 0.473 8.415 8.230 -0.479 0.000 0.437 18 W N -7.738 113.524 121.300 -0.063 0.000 3.256 18 W HA 0.166 5.033 4.660 0.030 -0.189 0.269 18 W C -1.046 175.577 176.519 0.173 0.000 1.310 18 W CA -2.490 54.861 57.345 0.010 0.000 1.673 18 W CB -0.271 29.154 29.460 -0.059 0.000 1.115 18 W HN -0.780 6.940 8.180 -0.727 0.024 0.686 19 Y N 2.697 123.002 120.300 0.008 0.000 2.802 19 Y HA 0.219 5.175 4.550 0.374 -0.181 0.330 19 Y C -0.571 175.352 175.900 0.039 0.000 1.193 19 Y CA -1.471 56.688 58.100 0.099 0.000 1.427 19 Y CB -0.645 37.727 38.460 -0.147 0.000 1.357 19 Y HN -0.279 7.724 8.280 -0.164 0.179 0.501 20 H N 5.920 124.843 119.070 -0.246 0.000 2.559 20 H HA -0.034 4.396 4.556 -0.210 0.000 0.273 20 H C 0.710 175.779 175.328 -0.433 0.000 1.000 20 H CA 1.363 57.255 56.048 -0.261 0.000 1.195 20 H CB 0.905 30.612 29.762 -0.091 0.000 1.368 20 H HN -0.249 8.272 8.280 0.402 0.000 0.592 21 G N -1.715 106.628 108.800 -0.762 0.000 2.587 21 G HA2 -0.269 3.181 3.960 -0.851 0.000 0.212 21 G HA3 -0.269 3.490 3.960 -0.335 0.000 0.212 21 G C -0.550 174.287 174.900 -0.105 0.000 1.327 21 G CA -0.619 44.156 45.100 -0.542 0.000 0.898 21 G HN -0.723 6.784 8.290 -1.210 0.057 0.551 22 A N 0.596 123.419 122.820 0.005 0.000 2.223 22 A HA 0.115 4.758 4.320 0.082 -0.274 0.222 22 A C 0.426 178.021 177.584 0.019 0.000 1.317 22 A CA -0.515 51.551 52.037 0.047 0.000 0.985 22 A CB -1.108 17.924 19.000 0.054 0.000 0.858 22 A HN 0.289 8.442 8.150 0.005 0.000 0.496 23 I N -3.516 117.058 120.570 0.006 0.000 2.872 23 I HA -0.053 4.117 4.170 -0.000 0.000 0.291 23 I C -1.945 174.169 176.117 -0.003 0.000 1.216 23 I CA -1.670 59.631 61.300 0.001 0.000 1.424 23 I CB -0.474 37.529 38.000 0.005 0.000 1.351 23 I HN -0.975 7.110 8.210 -0.005 0.122 0.592 24 P HA 0.222 4.628 4.420 -0.024 0.000 0.276 24 P C 0.085 177.369 177.300 -0.025 0.000 1.252 24 P CA -0.857 62.232 63.100 -0.020 0.000 0.802 24 P CB 1.143 32.834 31.700 -0.016 0.000 1.035 25 R N -0.088 120.389 120.500 -0.038 0.000 2.200 25 R HA -0.353 3.971 4.340 -0.027 0.000 0.234 25 R C 1.644 177.939 176.300 -0.009 0.000 1.127 25 R CA 2.678 58.758 56.100 -0.034 0.000 0.989 25 R CB -1.656 28.601 30.300 -0.071 0.000 0.869 25 R HN 0.462 8.703 8.270 -0.048 0.000 0.459 26 A N -1.846 120.967 122.820 -0.012 0.000 1.929 26 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 26 A C 2.154 179.731 177.584 -0.011 0.000 1.176 26 A CA 2.442 54.475 52.037 -0.007 0.000 0.628 26 A CB -0.910 18.085 19.000 -0.007 0.000 0.816 26 A HN 0.233 8.336 8.150 -0.016 0.037 0.444 27 E N -1.512 118.678 120.200 -0.017 0.000 2.072 27 E HA -0.230 4.109 4.350 -0.018 0.000 0.190 27 E C 2.753 179.323 176.600 -0.050 0.000 0.982 27 E CA 2.279 58.664 56.400 -0.025 0.000 0.803 27 E CB -0.204 29.485 29.700 -0.018 0.000 0.755 27 E HN -0.590 7.760 8.360 -0.016 0.000 0.453 28 V N 0.891 120.773 119.914 -0.054 0.000 2.287 28 V HA -0.456 3.565 4.120 -0.166 0.000 0.248 28 V C 2.010 178.076 176.094 -0.046 0.000 1.053 28 V CA 3.934 66.190 62.300 -0.074 0.000 1.027 28 V CB -0.335 31.481 31.823 -0.012 0.000 0.646 28 V HN -0.407 7.761 8.190 -0.035 0.000 0.447 29 A N -2.482 120.334 122.820 -0.007 0.000 2.076 29 A HA -0.314 4.013 4.320 0.011 0.000 0.220 29 A C 0.516 178.088 177.584 -0.020 0.000 1.160 29 A CA 2.468 54.505 52.037 0.000 0.000 0.653 29 A CB -0.508 18.500 19.000 0.013 0.000 0.801 29 A HN -0.557 7.594 8.150 0.001 0.000 0.455 30 E N -3.147 117.034 120.200 -0.031 0.000 2.489 30 E HA -0.083 4.249 4.350 -0.030 0.000 0.193 30 E C 0.654 177.226 176.600 -0.047 0.000 1.057 30 E CA 0.620 57.000 56.400 -0.033 0.000 0.866 30 E CB 0.081 29.767 29.700 -0.023 0.000 0.916 30 E HN -0.683 7.513 8.360 -0.034 0.143 0.500 31 L N -2.360 118.822 121.223 -0.068 0.000 2.269 31 L HA -0.032 4.278 4.340 -0.050 0.000 0.200 31 L C 0.172 177.001 176.870 -0.069 0.000 1.069 31 L CA 1.412 56.205 54.840 -0.079 0.000 0.804 31 L CB 0.966 42.920 42.059 -0.176 0.000 0.987 31 L HN -0.431 7.578 8.230 -0.074 0.177 0.468 32 L N -3.423 117.766 121.223 -0.056 0.000 2.315 32 L HA -0.122 4.311 4.340 -0.036 -0.115 0.283 32 L C -0.120 176.716 176.870 -0.058 0.000 1.089 32 L CA 0.885 55.705 54.840 -0.034 0.000 0.833 32 L CB -0.902 41.165 42.059 0.015 0.000 1.170 32 L HN -0.815 7.383 8.230 -0.053 0.000 0.442 33 V N 2.354 122.189 119.914 -0.132 0.000 3.212 33 V HA 0.035 4.087 4.120 -0.114 0.000 0.244 33 V C -0.182 175.839 176.094 -0.122 0.000 1.151 33 V CA 0.703 62.873 62.300 -0.217 0.000 1.119 33 V CB 1.558 33.123 31.823 -0.430 0.000 0.838 33 V HN 0.468 8.908 8.190 -0.152 -0.341 0.470 34 H N -1.975 117.094 119.070 -0.002 0.000 2.855 34 H HA 0.317 4.843 4.556 -0.049 0.000 0.363 34 H C -1.460 173.861 175.328 -0.011 0.000 1.185 34 H CA -3.170 52.861 56.048 -0.029 0.000 1.174 34 H CB 3.295 33.031 29.762 -0.042 0.000 1.857 34 H HN -0.202 8.425 8.280 -0.087 -0.400 0.565 35 S N 0.985 116.713 115.700 0.047 0.000 2.516 35 S HA -0.485 4.141 4.470 0.126 -0.080 0.282 35 S C 0.912 175.557 174.600 0.075 0.000 1.286 35 S CA 2.155 60.337 58.200 -0.029 0.000 1.066 35 S CB -0.018 62.898 63.200 -0.473 0.000 0.884 35 S HN 0.426 8.721 8.310 -0.025 0.000 0.491 36 G N 6.603 115.656 108.800 0.421 0.000 2.218 36 G HA2 -0.395 4.251 3.960 0.778 0.000 0.216 36 G HA3 -0.395 3.825 3.960 0.434 0.000 0.216 36 G C -0.708 174.460 174.900 0.447 0.000 0.994 36 G CA -0.298 45.132 45.100 0.550 0.000 0.637 36 G HN 1.109 9.726 8.290 0.545 0.000 0.505 37 D N 4.235 124.819 120.400 0.306 0.000 2.390 37 D HA 0.631 5.585 4.640 0.182 -0.205 0.249 37 D C -1.094 175.363 176.300 0.261 0.000 1.144 37 D CA 1.184 55.309 54.000 0.209 0.000 0.880 37 D CB 0.292 41.150 40.800 0.097 0.000 1.182 37 D HN -0.661 7.795 8.370 0.260 0.070 0.451 38 F N -0.226 119.774 119.950 0.084 0.000 2.626 38 F HA 1.140 5.884 4.527 0.062 -0.180 0.311 38 F C -2.900 172.936 175.800 0.059 0.000 1.088 38 F CA -2.140 55.888 58.000 0.046 0.000 0.949 38 F CB 4.244 43.230 39.000 -0.023 0.000 1.322 38 F HN -0.041 8.178 8.300 -0.134 0.000 0.461 39 L N -6.064 115.255 121.223 0.159 0.000 2.720 39 L HA 0.498 4.952 4.340 0.189 0.000 0.261 39 L C -2.801 174.257 176.870 0.313 0.000 1.046 39 L CA -0.796 54.166 54.840 0.203 0.000 0.886 39 L CB 3.038 45.168 42.059 0.118 0.000 1.493 39 L HN 0.709 9.114 8.230 0.291 0.000 0.407 40 V N -0.454 119.731 119.914 0.451 0.000 2.540 40 V HA 0.660 5.162 4.120 0.320 -0.190 0.302 40 V C -1.688 174.692 176.094 0.477 0.000 1.035 40 V CA -1.398 61.166 62.300 0.441 0.000 0.873 40 V CB 2.832 34.951 31.823 0.494 0.000 0.992 40 V HN 0.675 9.250 8.190 0.641 0.000 0.428 41 R N 3.977 124.705 120.500 0.381 0.000 2.854 41 R HA 0.779 5.405 4.340 0.260 -0.130 0.271 41 R C -2.068 174.476 176.300 0.407 0.000 0.994 41 R CA -3.146 53.138 56.100 0.306 0.000 0.945 41 R CB 4.063 34.458 30.300 0.159 0.000 1.194 41 R HN 0.894 9.371 8.270 0.344 0.000 0.476 42 E N 0.634 121.046 120.200 0.353 0.000 2.242 42 E HA 0.306 4.843 4.350 0.311 0.000 0.275 42 E C -0.012 176.659 176.600 0.117 0.000 1.002 42 E CA -1.343 55.227 56.400 0.284 0.000 0.841 42 E CB 2.292 32.175 29.700 0.305 0.000 1.109 42 E HN 0.027 8.409 8.360 0.242 0.124 0.394 43 S N 4.767 120.495 115.700 0.047 0.000 2.579 43 S HA -0.098 4.386 4.470 0.023 0.000 0.275 43 S C -0.349 174.256 174.600 0.008 0.000 1.345 43 S CA 1.158 59.369 58.200 0.018 0.000 1.031 43 S CB 0.706 63.905 63.200 -0.001 0.000 0.892 43 S HN 0.312 8.624 8.310 0.002 0.000 0.529 44 Q N 1.803 121.604 119.800 0.002 0.000 2.286 44 Q HA -0.070 4.273 4.340 0.006 0.000 0.267 44 Q C 1.489 177.487 176.000 -0.003 0.000 1.028 44 Q CA 0.445 56.247 55.803 -0.000 0.000 0.901 44 Q CB -0.419 28.314 28.738 -0.007 0.000 1.183 44 Q HN 0.196 8.464 8.270 -0.003 0.000 0.392 45 G N 5.619 114.418 108.800 -0.000 0.000 5.431 45 G HA2 -0.536 3.425 3.960 0.001 0.000 0.322 45 G HA3 -0.536 3.423 3.960 -0.002 0.000 0.322 45 G C -0.466 174.430 174.900 -0.008 0.000 1.370 45 G CA 0.230 45.329 45.100 -0.002 0.000 0.963 45 G HN 0.504 8.797 8.290 0.004 0.000 0.797 46 K N 4.020 124.414 120.400 -0.011 0.000 2.511 46 K HA -0.160 4.152 4.320 -0.014 0.000 0.280 46 K C 0.158 176.734 176.600 -0.041 0.000 1.008 46 K CA 0.055 56.331 56.287 -0.018 0.000 1.050 46 K CB 0.553 33.046 32.500 -0.011 0.000 0.889 46 K HN -0.183 8.026 8.250 -0.008 0.036 0.484 47 Q N 5.667 125.434 119.800 -0.054 0.000 2.837 47 Q HA -0.120 4.271 4.340 -0.139 -0.135 0.235 47 Q C -0.953 174.945 176.000 -0.170 0.000 1.348 47 Q CA 0.066 55.800 55.803 -0.115 0.000 0.990 47 Q CB -0.511 28.182 28.738 -0.075 0.000 1.570 47 Q HN 0.447 8.697 8.270 -0.035 0.000 0.575 48 E N 3.425 123.507 120.200 -0.196 0.000 2.292 48 E HA 0.257 4.503 4.350 -0.173 0.000 0.272 48 E C -1.822 174.669 176.600 -0.182 0.000 0.881 48 E CA -1.446 54.859 56.400 -0.159 0.000 0.754 48 E CB 2.978 32.668 29.700 -0.017 0.000 1.201 48 E HN -0.521 7.708 8.360 -0.164 0.033 0.425 49 Y N 3.236 123.590 120.300 0.090 0.000 2.307 49 Y HA 0.377 5.146 4.550 0.146 -0.131 0.324 49 Y C 0.019 175.978 175.900 0.099 0.000 1.238 49 Y CA -0.035 58.124 58.100 0.099 0.000 1.280 49 Y CB 1.756 40.237 38.460 0.035 0.000 1.248 49 Y HN 0.429 8.701 8.280 -0.014 0.000 0.508 50 V N -0.088 120.011 119.914 0.308 0.000 2.525 50 V HA 0.228 4.607 4.120 0.211 -0.133 0.299 50 V C -1.863 174.378 176.094 0.245 0.000 1.034 50 V CA -1.104 61.334 62.300 0.231 0.000 0.863 50 V CB 3.163 35.090 31.823 0.172 0.000 0.999 50 V HN 0.952 9.373 8.190 0.384 0.000 0.423 51 L N 8.441 129.800 121.223 0.227 0.000 2.305 51 L HA 0.512 5.115 4.340 0.198 -0.145 0.281 51 L C -2.205 174.835 176.870 0.283 0.000 1.085 51 L CA -0.743 54.227 54.840 0.216 0.000 0.813 51 L CB 1.933 44.074 42.059 0.137 0.000 1.157 51 L HN 0.669 9.037 8.230 0.230 0.000 0.436 52 S N 6.490 122.344 115.700 0.257 0.000 2.552 52 S HA 0.692 5.412 4.470 0.134 -0.170 0.314 52 S C -2.007 172.716 174.600 0.205 0.000 1.099 52 S CA -1.974 56.346 58.200 0.201 0.000 1.070 52 S CB 1.430 64.769 63.200 0.230 0.000 0.998 52 S HN 0.886 9.346 8.310 0.251 0.000 0.474 53 V N 5.341 125.374 119.914 0.198 0.000 2.962 53 V HA 1.040 5.468 4.120 0.245 -0.160 0.313 53 V C -3.280 172.928 176.094 0.189 0.000 1.099 53 V CA -3.114 59.336 62.300 0.250 0.000 0.971 53 V CB 4.336 36.341 31.823 0.303 0.000 1.028 53 V HN -0.095 8.164 8.190 0.115 0.000 0.430 54 L N 3.623 124.979 121.223 0.221 0.000 2.322 54 L HA 0.472 4.896 4.340 0.139 0.000 0.279 54 L C -2.227 174.874 176.870 0.384 0.000 1.036 54 L CA -1.369 53.594 54.840 0.206 0.000 0.807 54 L CB 3.106 45.244 42.059 0.132 0.000 1.226 54 L HN 0.109 8.488 8.230 0.248 0.000 0.433 55 W N 5.792 127.116 121.300 0.039 0.000 3.571 55 W HA 0.063 4.742 4.660 0.031 0.000 0.294 55 W C -0.984 175.547 176.519 0.019 0.000 1.257 55 W CA -0.044 57.325 57.345 0.039 0.000 1.206 55 W CB 3.250 32.752 29.460 0.070 0.000 1.325 55 W HN -0.261 8.079 8.180 0.266 0.000 0.546 56 D N 5.010 125.367 120.400 -0.072 0.000 3.067 56 D HA -0.376 4.180 4.640 -0.140 0.000 0.216 56 D C 0.146 176.445 176.300 -0.002 0.000 1.162 56 D CA 1.392 55.368 54.000 -0.039 0.000 0.960 56 D CB -0.184 40.668 40.800 0.087 0.000 1.129 56 D HN 0.732 8.837 8.370 -0.441 0.000 0.408 57 G N -4.990 103.817 108.800 0.011 0.000 2.140 57 G HA2 -0.392 3.577 3.960 0.014 0.000 0.211 57 G HA3 -0.392 3.570 3.960 0.002 0.000 0.211 57 G C -1.327 173.588 174.900 0.026 0.000 1.013 57 G CA -0.183 44.925 45.100 0.014 0.000 0.705 57 G HN 0.146 8.366 8.290 0.024 0.084 0.508 58 L N 0.115 121.363 121.223 0.042 0.000 2.482 58 L HA 0.444 4.788 4.340 0.007 0.000 0.269 58 L C -2.486 174.378 176.870 -0.010 0.000 0.967 58 L CA -2.971 51.879 54.840 0.016 0.000 0.851 58 L CB 2.772 44.841 42.059 0.017 0.000 1.242 58 L HN -0.493 7.781 8.230 0.073 0.000 0.404 59 P HA 0.163 4.674 4.420 -0.061 -0.128 0.275 59 P C -0.913 176.129 177.300 -0.430 0.000 1.276 59 P CA -0.649 62.365 63.100 -0.143 0.000 0.782 59 P CB 0.124 31.773 31.700 -0.085 0.000 0.851 60 R N 4.688 124.936 120.500 -0.420 0.000 2.577 60 R HA 0.192 4.148 4.340 -0.640 0.000 0.269 60 R C -0.780 174.901 176.300 -1.033 0.000 1.084 60 R CA -1.394 54.283 56.100 -0.704 0.000 1.163 60 R CB 1.283 31.205 30.300 -0.630 0.000 1.100 60 R HN 0.692 8.848 8.270 -0.190 0.000 0.547 61 H N -0.515 118.182 119.070 -0.621 0.000 2.744 61 H HA 0.587 5.164 4.556 -0.201 -0.142 0.339 61 H C -0.496 174.520 175.328 -0.520 0.000 1.004 61 H CA -0.821 55.001 56.048 -0.377 0.000 1.257 61 H CB 1.888 31.546 29.762 -0.173 0.000 1.552 61 H HN 0.179 7.948 8.280 -0.852 0.000 0.522 62 F N 4.054 124.067 119.950 0.104 0.000 2.430 62 F HA 0.240 4.798 4.527 0.051 0.000 0.362 62 F C -1.224 174.620 175.800 0.073 0.000 1.103 62 F CA -1.670 56.364 58.000 0.056 0.000 1.045 62 F CB 1.292 40.292 39.000 0.001 0.000 1.276 62 F HN 1.013 9.441 8.300 0.214 0.000 0.444 63 I N 4.115 124.813 120.570 0.213 0.000 2.581 63 I HA -0.198 4.070 4.170 0.162 0.000 0.285 63 I C -0.245 175.973 176.117 0.168 0.000 1.129 63 I CA 0.482 61.879 61.300 0.163 0.000 1.397 63 I CB -0.232 37.837 38.000 0.115 0.000 1.399 63 I HN 0.515 8.837 8.210 0.187 0.000 0.537 64 I N 8.546 129.216 120.570 0.166 0.000 2.648 64 I HA -0.258 3.992 4.170 0.133 0.000 0.284 64 I C -0.163 176.066 176.117 0.188 0.000 1.153 64 I CA 1.177 62.571 61.300 0.157 0.000 1.426 64 I CB -0.380 37.693 38.000 0.121 0.000 1.381 64 I HN -0.291 8.024 8.210 0.176 0.000 0.571 65 Q N 7.645 127.554 119.800 0.182 0.000 2.235 65 Q HA 0.323 4.753 4.340 0.150 0.000 0.256 65 Q C -0.829 175.302 176.000 0.219 0.000 0.951 65 Q CA -1.976 53.926 55.803 0.164 0.000 0.890 65 Q CB 2.652 31.451 28.738 0.103 0.000 1.279 65 Q HN 0.011 8.378 8.270 0.160 0.000 0.444 66 S N 1.768 117.559 115.700 0.151 0.000 2.614 66 S HA 0.822 5.470 4.470 -0.028 -0.195 0.288 66 S C -0.891 173.697 174.600 -0.019 0.000 1.137 66 S CA -1.066 57.152 58.200 0.029 0.000 0.992 66 S CB 1.974 65.168 63.200 -0.010 0.000 1.026 66 S HN 0.265 8.648 8.310 0.121 0.000 0.486 67 L N -1.556 119.631 121.223 -0.060 0.000 1.918 67 L HA 0.329 4.647 4.340 -0.038 0.000 0.150 67 L C 1.106 177.937 176.870 -0.064 0.000 1.315 67 L CA 0.957 55.771 54.840 -0.045 0.000 1.085 67 L CB 0.194 42.242 42.059 -0.019 0.000 2.248 67 L HN 0.015 8.188 8.230 -0.095 0.000 0.481 68 D N 2.431 122.790 120.400 -0.068 0.000 2.494 68 D HA -0.022 4.583 4.640 -0.059 0.000 0.249 68 D C -0.109 176.134 176.300 -0.094 0.000 1.223 68 D CA 0.706 54.663 54.000 -0.071 0.000 0.865 68 D CB -1.622 39.139 40.800 -0.064 0.000 0.974 68 D HN 0.170 8.505 8.370 -0.059 0.000 0.491 69 N N -3.875 114.751 118.700 -0.123 0.000 2.863 69 N HA -0.462 4.173 4.740 -0.175 0.000 0.245 69 N C -2.366 173.022 175.510 -0.203 0.000 1.001 69 N CA 1.475 54.435 53.050 -0.151 0.000 0.901 69 N CB -0.387 38.043 38.487 -0.094 0.000 1.124 69 N HN -0.228 7.956 8.380 -0.121 0.123 0.582 70 L N -5.266 115.831 121.223 -0.210 0.000 2.354 70 L HA 0.352 4.746 4.340 -0.138 -0.137 0.264 70 L C -1.529 175.239 176.870 -0.170 0.000 1.008 70 L CA -0.813 53.933 54.840 -0.157 0.000 0.819 70 L CB 2.866 44.881 42.059 -0.074 0.000 1.339 70 L HN -0.773 7.268 8.230 -0.178 0.082 0.420 71 Y N -0.715 119.625 120.300 0.067 0.000 2.387 71 Y HA 0.796 5.565 4.550 0.061 -0.183 0.336 71 Y C -0.368 175.568 175.900 0.060 0.000 1.067 71 Y CA -1.333 56.808 58.100 0.069 0.000 1.114 71 Y CB 2.039 40.552 38.460 0.088 0.000 1.208 71 Y HN 0.150 8.589 8.280 0.265 0.000 0.458 72 R N -0.827 119.796 120.500 0.206 0.000 2.829 72 R HA 0.434 4.840 4.340 0.109 0.000 0.267 72 R C -2.637 173.705 176.300 0.070 0.000 1.051 72 R CA -0.920 55.245 56.100 0.108 0.000 0.927 72 R CB 3.411 33.747 30.300 0.060 0.000 1.292 72 R HN 0.867 9.268 8.270 0.219 0.000 0.445 73 L N -2.047 119.186 121.223 0.017 0.000 3.048 73 L HA 0.401 4.757 4.340 0.027 0.000 0.278 73 L C -0.144 176.709 176.870 -0.028 0.000 1.057 73 L CA 1.299 56.133 54.840 -0.011 0.000 1.073 73 L CB 1.831 43.840 42.059 -0.084 0.000 1.802 73 L HN 0.786 9.020 8.230 0.006 0.000 0.562 74 E N -1.245 118.932 120.200 -0.039 0.000 2.521 74 E HA -0.010 4.325 4.350 -0.025 0.000 0.199 74 E C -0.260 176.322 176.600 -0.031 0.000 1.006 74 E CA 0.455 56.831 56.400 -0.040 0.000 1.630 74 E CB 1.094 30.750 29.700 -0.074 0.000 2.725 74 E HN 0.121 8.460 8.360 -0.036 0.000 1.103 75 G N -0.266 108.517 108.800 -0.027 0.000 3.194 75 G HA2 0.182 4.128 3.960 -0.022 0.000 0.160 75 G HA3 0.182 4.136 3.960 -0.009 0.000 0.160 75 G C -1.236 173.652 174.900 -0.021 0.000 1.267 75 G CA -1.101 43.988 45.100 -0.019 0.000 0.962 75 G HN -0.274 7.998 8.290 -0.030 0.000 0.612 76 E N 0.095 120.278 120.200 -0.029 0.000 2.391 76 E HA -0.072 4.221 4.350 -0.096 0.000 0.255 76 E C -0.772 175.810 176.600 -0.030 0.000 1.187 76 E CA 0.141 56.490 56.400 -0.084 0.000 0.941 76 E CB 1.338 30.926 29.700 -0.187 0.000 1.010 76 E HN 0.217 8.571 8.360 -0.010 0.000 0.458 77 G N -2.323 106.426 108.800 -0.084 0.000 2.816 77 G HA2 0.485 4.638 3.960 0.187 0.000 0.288 77 G HA3 0.485 4.473 3.960 0.030 -0.010 0.288 77 G C -2.191 172.663 174.900 -0.076 0.000 1.334 77 G CA -1.044 44.082 45.100 0.043 0.000 0.978 77 G HN 0.054 8.230 8.290 -0.189 0.000 0.493 78 F N -2.971 116.978 119.950 -0.003 0.000 2.643 78 F HA 0.515 5.020 4.527 -0.038 0.000 0.314 78 F C -1.792 174.035 175.800 0.045 0.000 1.096 78 F CA -2.099 55.901 58.000 -0.001 0.000 0.953 78 F CB 3.494 42.496 39.000 0.004 0.000 1.345 78 F HN -0.553 7.946 8.300 0.331 0.000 0.468 79 P HA -0.040 4.409 4.420 0.049 0.000 0.234 79 P C -1.135 176.298 177.300 0.221 0.000 1.167 79 P CA 1.021 64.201 63.100 0.135 0.000 0.763 79 P CB 0.363 32.118 31.700 0.091 0.000 0.835 80 S N -6.231 109.662 115.700 0.323 0.000 2.570 80 S HA 0.082 4.868 4.470 0.527 0.000 0.270 80 S C -0.258 174.482 174.600 0.234 0.000 1.149 80 S CA -2.363 56.036 58.200 0.331 0.000 0.837 80 S CB 2.020 65.318 63.200 0.163 0.000 1.124 80 S HN -1.037 7.417 8.310 0.351 0.066 0.465 81 I N 3.902 124.474 120.570 0.004 0.000 2.127 81 I HA -0.166 3.881 4.170 -0.205 0.000 0.241 81 I C -0.096 176.013 176.117 -0.014 0.000 1.075 81 I CA 4.407 65.606 61.300 -0.169 0.000 1.334 81 I CB -3.095 34.679 38.000 -0.375 0.000 1.040 81 I HN 0.446 8.637 8.210 -0.030 0.000 0.405 82 P HA -0.124 4.543 4.420 0.412 0.000 0.217 82 P C 1.749 179.046 177.300 -0.006 0.000 1.150 82 P CA 2.679 65.910 63.100 0.219 0.000 0.832 82 P CB -0.586 31.241 31.700 0.212 0.000 0.787 83 L N -2.662 118.515 121.223 -0.077 0.000 2.042 83 L HA -0.221 3.958 4.340 -0.268 0.000 0.210 83 L C 2.684 179.100 176.870 -0.758 0.000 1.076 83 L CA 3.098 57.758 54.840 -0.300 0.000 0.749 83 L CB -1.135 40.876 42.059 -0.080 0.000 0.893 83 L HN -0.200 8.031 8.230 0.002 0.000 0.432 84 L N -0.224 120.728 121.223 -0.452 0.000 2.023 84 L HA -0.292 3.647 4.340 -0.668 0.000 0.205 84 L C 1.976 178.663 176.870 -0.305 0.000 1.073 84 L CA 3.145 57.770 54.840 -0.358 0.000 0.745 84 L CB -0.440 41.630 42.059 0.019 0.000 0.900 84 L HN -0.628 7.492 8.230 -0.167 0.010 0.435 85 I N -0.737 119.653 120.570 -0.300 0.000 2.151 85 I HA -0.573 3.311 4.170 -0.477 0.000 0.243 85 I C 2.345 178.261 176.117 -0.335 0.000 1.080 85 I CA 3.123 64.174 61.300 -0.417 0.000 1.339 85 I CB -1.767 35.894 38.000 -0.565 0.000 1.039 85 I HN -0.045 8.015 8.210 -0.250 0.000 0.409 86 D N -0.753 119.516 120.400 -0.219 0.000 2.123 86 D HA -0.398 4.188 4.640 -0.090 0.000 0.196 86 D C 2.002 178.186 176.300 -0.194 0.000 0.992 86 D CA 3.782 57.692 54.000 -0.150 0.000 0.833 86 D CB 0.218 40.956 40.800 -0.104 0.000 0.954 86 D HN 0.309 8.566 8.370 -0.190 0.000 0.455 87 H N 0.295 119.136 119.070 -0.382 0.000 2.321 87 H HA -0.266 4.171 4.556 -0.200 0.000 0.300 87 H C 2.069 177.284 175.328 -0.188 0.000 1.087 87 H CA 3.678 59.552 56.048 -0.290 0.000 1.319 87 H CB 0.106 29.632 29.762 -0.394 0.000 1.379 87 H HN -0.630 7.354 8.280 -0.364 0.077 0.501 88 L N -0.720 120.371 121.223 -0.219 0.000 2.083 88 L HA -0.257 3.931 4.340 -0.254 0.000 0.209 88 L C 1.990 178.677 176.870 -0.305 0.000 1.083 88 L CA 3.426 58.105 54.840 -0.269 0.000 0.752 88 L CB -0.406 41.480 42.059 -0.289 0.000 0.899 88 L HN -0.076 8.045 8.230 -0.183 0.000 0.433 89 L N -4.006 117.043 121.223 -0.290 0.000 2.201 89 L HA -0.257 3.944 4.340 -0.232 0.000 0.212 89 L C 1.720 178.479 176.870 -0.186 0.000 1.105 89 L CA 2.436 57.144 54.840 -0.220 0.000 0.775 89 L CB -0.278 41.694 42.059 -0.145 0.000 0.913 89 L HN -0.232 7.733 8.230 -0.295 0.088 0.440 90 S N -2.369 113.198 115.700 -0.221 0.000 2.341 90 S HA -0.057 4.333 4.470 -0.134 0.000 0.216 90 S C 1.711 176.169 174.600 -0.238 0.000 1.034 90 S CA 2.354 60.433 58.200 -0.202 0.000 0.964 90 S CB 0.810 63.889 63.200 -0.201 0.000 0.882 90 S HN -0.160 7.844 8.310 -0.262 0.148 0.469 91 T N -2.276 112.055 114.554 -0.372 0.000 3.081 91 T HA 0.022 4.249 4.350 -0.205 0.000 0.255 91 T C 0.291 174.865 174.700 -0.210 0.000 1.113 91 T CA 1.097 63.017 62.100 -0.300 0.000 1.082 91 T CB 1.073 69.685 68.868 -0.427 0.000 0.939 91 T HN -0.001 7.805 8.240 -0.547 0.105 0.506 92 Q N -3.251 116.413 119.800 -0.227 0.000 2.481 92 Q HA -0.429 3.890 4.340 -0.242 -0.124 0.272 92 Q C -0.674 175.226 176.000 -0.167 0.000 1.157 92 Q CA 1.375 57.057 55.803 -0.201 0.000 0.935 92 Q CB -3.009 25.628 28.738 -0.168 0.000 1.338 92 Q HN -0.113 7.860 8.270 -0.269 0.136 0.494 93 Q N -1.319 118.382 119.800 -0.165 0.000 2.373 93 Q HA 0.125 4.405 4.340 -0.099 0.000 0.255 93 Q C -1.732 174.164 176.000 -0.173 0.000 0.980 93 Q CA -1.129 54.599 55.803 -0.126 0.000 0.882 93 Q CB 0.198 28.891 28.738 -0.076 0.000 1.249 93 Q HN -0.313 7.816 8.270 -0.194 0.024 0.438 94 P HA 0.018 4.400 4.420 -0.302 -0.143 0.275 94 P C -1.058 176.076 177.300 -0.278 0.000 1.228 94 P CA -0.595 62.359 63.100 -0.243 0.000 0.786 94 P CB 0.976 32.556 31.700 -0.199 0.000 0.927 95 L N 0.947 121.926 121.223 -0.407 0.000 2.046 95 L HA -0.212 3.871 4.340 -0.429 0.000 0.208 95 L C -0.305 176.315 176.870 -0.417 0.000 1.077 95 L CA 2.264 56.793 54.840 -0.519 0.000 0.747 95 L CB 0.561 42.074 42.059 -0.910 0.000 0.896 95 L HN 0.824 8.775 8.230 -0.466 0.000 0.432 96 T N -9.623 104.735 114.554 -0.327 0.000 3.097 96 T HA 0.129 4.500 4.350 -0.137 -0.102 0.332 96 T C -1.077 173.556 174.700 -0.112 0.000 1.269 96 T CA -1.461 60.537 62.100 -0.170 0.000 1.076 96 T CB 2.627 71.442 68.868 -0.089 0.000 1.209 96 T HN -0.912 7.122 8.240 -0.343 0.000 0.474 97 K N 5.003 125.362 120.400 -0.068 0.000 2.074 97 K HA -0.376 3.912 4.320 -0.054 0.000 0.209 97 K C 0.760 177.347 176.600 -0.022 0.000 1.048 97 K CA 2.892 59.153 56.287 -0.043 0.000 0.926 97 K CB -0.081 32.404 32.500 -0.026 0.000 0.713 97 K HN 0.340 8.877 8.250 -0.060 -0.323 0.444 98 K N -4.194 116.204 120.400 -0.003 0.000 2.442 98 K HA -0.163 4.169 4.320 0.020 0.000 0.198 98 K C 0.665 177.284 176.600 0.031 0.000 1.044 98 K CA 1.264 57.563 56.287 0.022 0.000 0.948 98 K CB -0.477 32.045 32.500 0.038 0.000 0.762 98 K HN 0.113 8.353 8.250 -0.003 0.009 0.472 99 S N -4.335 111.371 115.700 0.009 0.000 2.882 99 S HA 0.132 4.628 4.470 0.045 0.000 0.258 99 S C -0.151 174.400 174.600 -0.082 0.000 1.081 99 S CA 0.297 58.501 58.200 0.007 0.000 0.886 99 S CB 2.694 65.938 63.200 0.074 0.000 0.855 99 S HN -0.224 7.895 8.310 -0.025 0.176 0.467 100 G N 1.932 110.636 108.800 -0.161 0.000 2.143 100 G HA2 -0.357 3.491 3.960 -0.185 0.000 0.248 100 G HA3 -0.357 3.546 3.960 -0.095 0.000 0.248 100 G C -0.640 173.939 174.900 -0.535 0.000 0.991 100 G CA 0.705 45.677 45.100 -0.214 0.000 0.689 100 G HN 0.118 8.318 8.290 -0.149 0.000 0.522 101 V N -0.753 118.686 119.914 -0.792 0.000 2.811 101 V HA -0.156 2.160 4.120 -3.007 0.000 0.302 101 V C -1.271 174.231 176.094 -0.987 0.000 1.063 101 V CA 0.797 62.228 62.300 -1.449 0.000 1.088 101 V CB 0.823 32.168 31.823 -0.795 0.000 0.982 101 V HN -0.556 7.296 8.190 -0.518 0.028 0.485 102 V N 3.064 122.366 119.914 -1.021 0.000 3.001 102 V HA 0.220 4.109 4.120 -0.384 0.000 0.314 102 V C -1.156 174.900 176.094 -0.064 0.000 1.099 102 V CA -1.630 60.448 62.300 -0.371 0.000 0.989 102 V CB 3.546 35.288 31.823 -0.136 0.000 1.040 102 V HN 0.212 7.272 8.190 -1.884 0.000 0.434 103 L N 1.905 123.036 121.223 -0.153 0.000 2.275 103 L HA 0.192 4.747 4.340 0.158 -0.121 0.288 103 L C -0.019 176.845 176.870 -0.010 0.000 1.046 103 L CA 0.020 54.821 54.840 -0.065 0.000 0.805 103 L CB -0.031 41.720 42.059 -0.514 0.000 1.193 103 L HN 0.538 8.602 8.230 -0.276 0.000 0.426 104 H N 3.501 122.703 119.070 0.221 0.000 2.501 104 H HA 0.203 4.840 4.556 0.135 0.000 0.281 104 H C 0.313 175.775 175.328 0.222 0.000 0.988 104 H CA 1.174 57.339 56.048 0.195 0.000 1.232 104 H CB 3.549 33.429 29.762 0.196 0.000 1.455 104 H HN 0.725 9.223 8.280 0.559 0.118 0.501 105 R N -1.620 119.129 120.500 0.415 0.000 2.629 105 R HA 0.147 4.663 4.340 0.295 0.000 0.266 105 R C -2.475 173.861 176.300 0.060 0.000 1.051 105 R CA -0.625 55.638 56.100 0.273 0.000 0.895 105 R CB 3.587 33.990 30.300 0.172 0.000 1.246 105 R HN -0.617 7.950 8.270 0.496 0.000 0.459 106 A N 3.770 126.455 122.820 -0.225 0.000 2.313 106 A HA 0.706 4.109 4.320 -1.852 -0.193 0.261 106 A C -0.454 176.959 177.584 -0.286 0.000 1.090 106 A CA -0.854 50.702 52.037 -0.801 0.000 0.807 106 A CB 1.111 19.895 19.000 -0.360 0.000 1.055 106 A HN 0.361 8.521 8.150 0.018 0.000 0.492 107 V N -5.552 114.237 119.914 -0.209 0.000 2.409 107 V HA 0.568 4.676 4.120 -0.020 0.000 0.291 107 V C -2.319 173.846 176.094 0.119 0.000 1.020 107 V CA -3.729 58.564 62.300 -0.012 0.000 0.848 107 V CB 2.071 33.885 31.823 -0.016 0.000 0.990 107 V HN -0.143 7.879 8.190 -0.281 0.000 0.430 108 P HA 0.376 4.943 4.420 -0.060 -0.183 0.276 108 P C 0.064 177.358 177.300 -0.010 0.000 1.244 108 P CA -1.269 61.826 63.100 -0.009 0.000 0.801 108 P CB 1.235 32.920 31.700 -0.023 0.000 1.006 109 S N 0.960 116.506 115.700 -0.255 0.000 2.370 109 S HA -0.273 3.962 4.470 -0.391 0.000 0.226 109 S C 0.504 175.088 174.600 -0.026 0.000 1.033 109 S CA 2.357 60.390 58.200 -0.279 0.000 1.011 109 S CB 0.368 63.358 63.200 -0.349 0.000 0.852 109 S HN -0.005 8.123 8.310 -0.303 0.000 0.457 110 G N -1.170 107.608 108.800 -0.038 0.000 2.337 110 G HA2 -0.008 3.954 3.960 0.003 0.000 0.298 110 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.298 110 G C -2.446 172.438 174.900 -0.026 0.000 1.335 110 G CA -0.413 44.679 45.100 -0.013 0.000 0.875 110 G HN -0.620 7.628 8.290 -0.071 0.000 0.579 111 P HA 0.085 4.493 4.420 -0.020 0.000 0.239 111 P C -0.191 177.096 177.300 -0.022 0.000 1.184 111 P CA 0.444 63.533 63.100 -0.018 0.000 0.760 111 P CB 0.440 32.134 31.700 -0.011 0.000 0.884 112 S N -0.484 115.200 115.700 -0.026 0.000 2.370 112 S HA -0.125 4.333 4.470 -0.020 0.000 0.226 112 S C 0.549 175.131 174.600 -0.031 0.000 1.033 112 S CA 1.940 60.124 58.200 -0.026 0.000 1.011 112 S CB 0.146 63.329 63.200 -0.028 0.000 0.852 112 S HN -0.007 8.200 8.310 -0.026 0.087 0.457 113 S N -2.030 113.645 115.700 -0.042 0.000 2.596 113 S HA 0.192 4.641 4.470 -0.035 0.000 0.270 113 S C -1.840 172.726 174.600 -0.057 0.000 1.155 113 S CA -0.082 58.092 58.200 -0.045 0.000 0.827 113 S CB 2.177 65.349 63.200 -0.047 0.000 1.130 113 S HN -0.643 7.637 8.310 -0.050 0.000 0.467 114 G N 0.000 108.768 108.800 -0.054 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.923 3.960 -0.062 0.000 0.244 114 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 114 G HN 0.000 8.263 8.290 -0.044 0.000 0.925