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 1v5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSY EGILYKKGAF MKPWKARWFV LDKTKHQLRY YDHRMDTECK DATA SEQUENCE GVIDLAEVEA VAPGTPTIGA PKTVDEKAFF DVKTTRRVYN FCAQDVPSAQ DATA SEQUENCE QWVDRIQSCL SSGPSSG 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 3.838 3.960 -0.203 0.000 0.244 1 G C 0.000 174.833 174.900 -0.112 0.000 0.946 1 G CA 0.000 44.975 45.100 -0.209 0.000 0.502 2 S N -0.066 115.590 115.700 -0.073 0.000 1.577 2 S HA -0.441 4.010 4.470 -0.032 0.000 0.240 2 S C -0.079 174.507 174.600 -0.023 0.000 0.755 2 S CA 1.449 59.624 58.200 -0.041 0.000 1.398 2 S CB -0.718 62.457 63.200 -0.041 0.000 1.552 2 S HN 0.217 8.484 8.310 -0.072 0.000 0.510 3 S N 4.728 120.412 115.700 -0.026 0.000 2.784 3 S HA -0.224 4.246 4.470 -0.000 0.000 0.322 3 S C 0.777 175.390 174.600 0.021 0.000 1.234 3 S CA 0.795 58.995 58.200 -0.000 0.000 1.064 3 S CB 0.286 63.490 63.200 0.005 0.000 0.787 3 S HN -0.168 8.045 8.310 -0.046 0.069 0.506 4 G N 4.640 113.453 108.800 0.021 0.000 2.954 4 G HA2 -0.268 3.705 3.960 0.022 0.000 0.672 4 G HA3 -0.268 3.715 3.960 0.039 0.000 0.672 4 G C -0.402 174.513 174.900 0.025 0.000 1.598 4 G CA -0.468 44.648 45.100 0.027 0.000 1.063 4 G HN -0.051 8.248 8.290 0.015 0.000 0.584 5 S N 1.955 117.668 115.700 0.022 0.000 2.336 5 S HA -0.053 4.425 4.470 0.014 0.000 0.216 5 S C 0.560 175.177 174.600 0.029 0.000 1.032 5 S CA 1.333 59.545 58.200 0.019 0.000 0.973 5 S CB 0.626 63.834 63.200 0.014 0.000 0.888 5 S HN 0.241 8.564 8.310 0.021 0.000 0.455 6 S N -1.810 113.910 115.700 0.034 0.000 3.639 6 S HA -0.271 4.223 4.470 0.040 0.000 0.692 6 S C -0.054 174.567 174.600 0.035 0.000 2.071 6 S CA 0.782 59.008 58.200 0.043 0.000 2.168 6 S CB 0.203 63.442 63.200 0.065 0.000 0.330 6 S HN -0.546 7.782 8.310 0.030 0.000 1.393 7 G N -0.478 108.345 108.800 0.038 0.000 2.313 7 G HA2 -0.118 3.856 3.960 0.024 0.000 0.283 7 G HA3 -0.118 3.862 3.960 0.034 0.000 0.283 7 G C -0.750 174.168 174.900 0.029 0.000 1.476 7 G CA 0.040 45.159 45.100 0.031 0.000 1.054 7 G HN 0.207 8.525 8.290 0.045 0.000 0.550 8 R N 0.030 120.546 120.500 0.027 0.000 2.356 8 R HA 0.173 4.525 4.340 0.020 0.000 0.234 8 R C -0.875 175.442 176.300 0.029 0.000 0.929 8 R CA 0.212 56.326 56.100 0.023 0.000 1.084 8 R CB 0.060 30.371 30.300 0.019 0.000 1.105 8 R HN 0.392 8.678 8.270 0.027 0.000 0.515 9 S N -3.448 112.276 115.700 0.041 0.000 2.843 9 S HA 0.371 4.866 4.470 0.042 0.000 0.301 9 S C -1.349 173.307 174.600 0.093 0.000 1.206 9 S CA -0.637 57.595 58.200 0.053 0.000 0.875 9 S CB 3.205 66.435 63.200 0.050 0.000 1.248 9 S HN -0.693 7.563 8.310 0.044 0.081 0.555 10 Y N 1.828 122.057 120.300 -0.118 0.000 2.567 10 Y HA 0.204 4.656 4.550 -0.163 0.000 0.333 10 Y C -1.914 173.866 175.900 -0.200 0.000 1.106 10 Y CA -0.975 56.998 58.100 -0.213 0.000 1.157 10 Y CB 3.290 41.513 38.460 -0.394 0.000 1.277 10 Y HN -0.034 8.314 8.280 0.112 0.000 0.490 11 E N 0.479 120.150 120.200 -0.882 0.000 2.388 11 E HA 0.135 4.165 4.350 -0.533 0.000 0.289 11 E C -2.366 173.675 176.600 -0.932 0.000 0.944 11 E CA -0.741 55.242 56.400 -0.695 0.000 0.792 11 E CB 2.829 32.401 29.700 -0.213 0.000 1.239 11 E HN -0.019 7.419 8.360 -1.537 0.000 0.412 12 G N 0.191 108.489 108.800 -0.836 0.000 2.559 12 G HA2 0.137 3.845 3.960 -0.418 0.000 0.291 12 G HA3 0.137 4.079 3.960 -0.029 0.000 0.291 12 G C -2.593 172.060 174.900 -0.412 0.000 1.424 12 G CA -0.158 44.664 45.100 -0.464 0.000 0.786 12 G HN -0.187 7.753 8.290 -0.583 0.000 0.485 13 I N -0.062 120.506 120.570 -0.004 0.000 2.692 13 I HA -0.084 4.075 4.170 -0.018 0.000 0.284 13 I C -0.883 175.021 176.117 -0.354 0.000 1.159 13 I CA 0.906 62.178 61.300 -0.048 0.000 1.423 13 I CB 0.129 38.197 38.000 0.112 0.000 1.380 13 I HN 0.085 8.421 8.210 0.209 0.000 0.580 14 L N 4.311 125.118 121.223 -0.694 0.000 2.580 14 L HA 0.423 4.552 4.340 -0.650 -0.179 0.266 14 L C -1.100 175.154 176.870 -1.028 0.000 0.955 14 L CA -0.799 53.400 54.840 -1.069 0.000 0.886 14 L CB 3.619 44.521 42.059 -1.929 0.000 1.263 14 L HN 0.226 8.068 8.230 -0.646 0.000 0.406 15 Y N 3.114 123.122 120.300 -0.486 0.000 2.334 15 Y HA 0.392 5.008 4.550 -0.162 -0.163 0.325 15 Y C -0.775 175.078 175.900 -0.077 0.000 1.308 15 Y CA -0.930 57.076 58.100 -0.157 0.000 1.389 15 Y CB 2.542 41.081 38.460 0.131 0.000 1.328 15 Y HN 0.152 8.516 8.280 0.141 0.000 0.532 16 K N -1.578 118.919 120.400 0.162 0.000 2.468 16 K HA 0.751 5.282 4.320 -0.073 -0.255 0.252 16 K C -0.611 175.654 176.600 -0.558 0.000 0.932 16 K CA -2.200 54.036 56.287 -0.085 0.000 0.794 16 K CB 4.240 36.763 32.500 0.038 0.000 1.241 16 K HN -0.036 8.363 8.250 0.248 0.000 0.428 17 K N 6.248 125.885 120.400 -1.271 0.000 2.591 17 K HA -0.232 1.576 4.320 -4.188 0.000 0.280 17 K C 0.449 176.572 176.600 -0.794 0.000 0.964 17 K CA 1.969 57.143 56.287 -1.855 0.000 1.014 17 K CB 0.464 32.281 32.500 -1.139 0.000 0.877 17 K HN -0.270 7.332 8.250 -1.081 0.000 0.502 18 G N 0.934 109.417 108.800 -0.528 0.000 2.473 18 G HA2 0.024 3.977 3.960 -0.011 0.000 0.212 18 G HA3 0.024 4.085 3.960 0.168 0.000 0.212 18 G C -0.399 174.525 174.900 0.041 0.000 1.211 18 G CA 0.062 45.147 45.100 -0.025 0.000 0.813 18 G HN 0.598 8.498 8.290 -0.649 0.000 0.541 19 A N -1.266 121.590 122.820 0.060 0.000 2.979 19 A HA -0.227 4.124 4.320 0.053 0.000 0.260 19 A C -0.883 176.815 177.584 0.190 0.000 1.282 19 A CA 1.227 53.315 52.037 0.085 0.000 0.971 19 A CB -1.463 17.561 19.000 0.040 0.000 1.124 19 A HN 0.093 8.287 8.150 0.074 0.000 0.826 20 F N -4.340 115.621 119.950 0.019 0.000 2.692 20 F HA 0.225 4.762 4.527 0.018 0.000 0.320 20 F C 0.525 176.352 175.800 0.045 0.000 1.123 20 F CA -1.755 56.261 58.000 0.025 0.000 0.961 20 F CB 1.810 40.822 39.000 0.020 0.000 1.383 20 F HN -0.577 7.818 8.300 0.262 0.062 0.483 21 M N 1.257 120.935 119.600 0.130 0.000 2.147 21 M HA -0.259 4.239 4.480 0.030 0.000 0.253 21 M C -0.302 176.097 176.300 0.165 0.000 1.075 21 M CA 2.608 57.976 55.300 0.113 0.000 1.085 21 M CB -0.009 32.670 32.600 0.130 0.000 1.305 21 M HN 0.142 8.388 8.290 -0.072 0.000 0.409 22 K N -2.676 117.862 120.400 0.230 0.000 2.219 22 K HA 0.255 4.664 4.320 0.148 0.000 0.258 22 K C -2.031 174.693 176.600 0.207 0.000 1.008 22 K CA -2.038 54.359 56.287 0.183 0.000 0.928 22 K CB 0.048 32.644 32.500 0.159 0.000 0.983 22 K HN -0.119 8.325 8.250 0.323 0.000 0.484 23 P HA 0.037 4.646 4.420 0.316 0.000 0.297 23 P C -0.785 176.747 177.300 0.388 0.000 1.303 23 P CA -0.722 62.546 63.100 0.279 0.000 0.753 23 P CB 0.628 32.441 31.700 0.189 0.000 1.281 24 W N -2.926 118.440 121.300 0.109 0.000 2.160 24 W HA -0.224 4.670 4.660 0.118 -0.164 0.352 24 W C 0.614 177.232 176.519 0.165 0.000 1.288 24 W CA 0.006 57.435 57.345 0.140 0.000 1.279 24 W CB 0.110 29.669 29.460 0.165 0.000 1.181 24 W HN -0.438 8.018 8.180 0.660 0.121 0.593 25 K N 1.486 122.083 120.400 0.330 0.000 2.274 25 K HA 0.258 4.705 4.320 0.211 0.000 0.262 25 K C -1.309 175.365 176.600 0.123 0.000 0.961 25 K CA -1.406 54.998 56.287 0.196 0.000 0.833 25 K CB 2.945 35.496 32.500 0.085 0.000 1.102 25 K HN -0.130 8.271 8.250 0.251 0.000 0.436 26 A N 5.219 128.038 122.820 -0.000 0.000 2.309 26 A HA 0.006 3.790 4.320 -0.893 0.000 0.290 26 A C -1.164 176.277 177.584 -0.239 0.000 1.206 26 A CA -0.012 51.734 52.037 -0.485 0.000 0.850 26 A CB 0.481 19.104 19.000 -0.627 0.000 1.118 26 A HN 0.494 8.694 8.150 0.084 0.000 0.523 27 R N 2.853 123.204 120.500 -0.247 0.000 2.912 27 R HA 0.271 4.663 4.340 0.086 0.000 0.262 27 R C -1.903 174.494 176.300 0.162 0.000 1.057 27 R CA -1.469 54.667 56.100 0.060 0.000 0.981 27 R CB 4.274 34.736 30.300 0.271 0.000 1.201 27 R HN -0.267 7.724 8.270 -0.466 0.000 0.484 28 W N 2.065 123.472 121.300 0.179 0.000 2.311 28 W HA 0.192 4.910 4.660 0.097 0.000 0.317 28 W C -2.513 174.281 176.519 0.458 0.000 1.065 28 W CA -0.655 56.816 57.345 0.210 0.000 1.364 28 W CB 1.048 30.589 29.460 0.136 0.000 1.233 28 W HN -0.160 8.321 8.180 0.502 0.000 0.409 29 F N 5.929 125.656 119.950 -0.373 0.000 2.380 29 F HA 0.208 4.833 4.527 -0.026 -0.114 0.319 29 F C -0.708 174.920 175.800 -0.287 0.000 1.113 29 F CA -2.002 55.843 58.000 -0.260 0.000 1.056 29 F CB 1.955 40.688 39.000 -0.446 0.000 1.289 29 F HN -0.289 7.930 8.300 -0.135 0.000 0.515 30 V N -0.571 119.410 119.914 0.112 0.000 2.488 30 V HA 0.156 4.277 4.120 0.003 0.000 0.293 30 V C -1.681 174.522 176.094 0.182 0.000 1.027 30 V CA -0.821 61.539 62.300 0.100 0.000 0.862 30 V CB 2.962 34.866 31.823 0.135 0.000 1.008 30 V HN 0.239 8.407 8.190 0.067 0.062 0.428 31 L N 9.136 130.494 121.223 0.226 0.000 2.387 31 L HA 0.269 4.779 4.340 0.282 0.000 0.267 31 L C -1.553 175.388 176.870 0.118 0.000 1.197 31 L CA -0.795 54.184 54.840 0.232 0.000 1.070 31 L CB -0.833 41.356 42.059 0.217 0.000 1.349 31 L HN -0.017 8.295 8.230 0.136 0.000 0.422 32 D N 6.468 126.926 120.400 0.097 0.000 2.339 32 D HA 0.068 4.741 4.640 0.055 0.000 0.256 32 D C -0.325 176.014 176.300 0.066 0.000 1.214 32 D CA 1.151 55.185 54.000 0.058 0.000 0.877 32 D CB 0.777 41.590 40.800 0.020 0.000 1.111 32 D HN -0.376 8.053 8.370 0.100 0.000 0.478 33 K N 3.879 124.314 120.400 0.059 0.000 2.262 33 K HA -0.088 4.291 4.320 0.098 0.000 0.200 33 K C 1.418 178.066 176.600 0.080 0.000 1.049 33 K CA 2.063 58.392 56.287 0.070 0.000 0.979 33 K CB 0.197 32.720 32.500 0.039 0.000 0.773 33 K HN -0.272 8.007 8.250 0.048 0.000 0.474 34 T N -2.956 111.626 114.554 0.045 0.000 2.942 34 T HA -0.143 4.246 4.350 0.064 0.000 0.265 34 T C 1.339 176.037 174.700 -0.003 0.000 1.062 34 T CA 2.545 64.668 62.100 0.038 0.000 1.139 34 T CB 0.277 69.157 68.868 0.019 0.000 0.883 34 T HN -0.688 7.571 8.240 0.032 0.000 0.468 35 K N -1.516 118.828 120.400 -0.093 0.000 2.354 35 K HA 0.022 4.112 4.320 -0.384 0.000 0.194 35 K C -0.648 175.517 176.600 -0.724 0.000 1.038 35 K CA -0.524 55.561 56.287 -0.338 0.000 1.052 35 K CB 0.532 32.910 32.500 -0.202 0.000 0.861 35 K HN 0.075 8.297 8.250 -0.047 0.000 0.535 36 H N -5.825 113.271 119.070 0.042 0.000 2.677 36 H HA -0.392 4.326 4.556 0.061 -0.125 0.321 36 H C -1.783 173.581 175.328 0.059 0.000 1.171 36 H CA 0.671 56.751 56.048 0.053 0.000 1.139 36 H CB -3.407 26.383 29.762 0.047 0.000 1.515 36 H HN -0.419 7.648 8.280 0.018 0.224 0.423 37 Q N -4.365 115.453 119.800 0.031 0.000 2.495 37 Q HA 0.553 5.182 4.340 0.093 -0.233 0.287 37 Q C -2.406 173.621 176.000 0.045 0.000 1.078 37 Q CA -1.796 54.026 55.803 0.030 0.000 0.793 37 Q CB 5.530 34.234 28.738 -0.058 0.000 1.459 37 Q HN -0.559 7.719 8.270 0.014 0.000 0.422 38 L N 1.502 122.735 121.223 0.016 0.000 2.295 38 L HA 0.499 5.035 4.340 0.028 -0.180 0.281 38 L C -1.617 175.171 176.870 -0.137 0.000 1.018 38 L CA -1.065 53.755 54.840 -0.033 0.000 0.841 38 L CB 2.134 44.163 42.059 -0.049 0.000 1.218 38 L HN 0.083 8.288 8.230 0.009 0.030 0.424 39 R N 5.255 125.677 120.500 -0.131 0.000 2.343 39 R HA 0.539 4.794 4.340 -0.410 -0.162 0.320 39 R C -1.227 174.933 176.300 -0.233 0.000 0.956 39 R CA -2.092 53.857 56.100 -0.252 0.000 0.836 39 R CB 1.271 31.507 30.300 -0.107 0.000 1.151 39 R HN -0.127 8.121 8.270 -0.037 0.000 0.450 40 Y N 0.781 120.760 120.300 -0.534 0.000 2.391 40 Y HA 0.683 5.445 4.550 -0.024 -0.226 0.341 40 Y C -2.026 173.717 175.900 -0.263 0.000 0.965 40 Y CA -3.072 54.805 58.100 -0.372 0.000 1.067 40 Y CB 2.214 40.107 38.460 -0.945 0.000 1.199 40 Y HN -0.290 7.307 8.280 -1.139 0.000 0.450 41 Y N 2.114 122.465 120.300 0.084 0.000 2.387 41 Y HA 0.268 4.766 4.550 -0.087 0.000 0.336 41 Y C 0.607 176.571 175.900 0.107 0.000 1.067 41 Y CA -0.741 57.388 58.100 0.047 0.000 1.114 41 Y CB 1.845 40.365 38.460 0.100 0.000 1.208 41 Y HN 0.197 8.931 8.280 0.757 0.000 0.458 42 D N 3.154 123.626 120.400 0.121 0.000 2.133 42 D HA -0.268 4.364 4.640 -0.015 0.000 0.195 42 D C -0.634 175.533 176.300 -0.222 0.000 0.997 42 D CA 3.360 57.313 54.000 -0.079 0.000 0.840 42 D CB 0.413 41.091 40.800 -0.203 0.000 0.947 42 D HN 0.463 8.868 8.370 0.058 0.000 0.452 43 H N -4.277 114.893 119.070 0.166 0.000 2.768 43 H HA 0.185 4.789 4.556 0.081 0.000 0.371 43 H C -1.977 173.386 175.328 0.057 0.000 1.151 43 H CA -0.712 55.390 56.048 0.090 0.000 1.165 43 H CB 2.570 32.354 29.762 0.036 0.000 1.722 43 H HN -0.260 8.135 8.280 0.196 0.002 0.543 44 R N 2.317 122.857 120.500 0.067 0.000 2.638 44 R HA -0.306 3.880 4.340 -0.257 0.000 0.351 44 R C 0.034 176.221 176.300 -0.187 0.000 0.871 44 R CA 1.653 57.614 56.100 -0.231 0.000 1.091 44 R CB -0.093 29.913 30.300 -0.490 0.000 0.900 44 R HN 0.377 8.693 8.270 0.078 0.000 0.405 45 M N 2.580 122.036 119.600 -0.240 0.000 3.459 45 M HA -0.322 3.904 4.480 -0.425 0.000 0.169 45 M C -1.712 174.536 176.300 -0.087 0.000 1.383 45 M CA 0.462 55.614 55.300 -0.248 0.000 0.906 45 M CB -0.745 31.739 32.600 -0.193 0.000 1.292 45 M HN 0.175 8.291 8.290 -0.291 0.000 0.585 46 D N 0.174 120.584 120.400 0.017 0.000 2.387 46 D HA 0.286 4.989 4.640 0.105 0.000 0.255 46 D C 1.011 177.396 176.300 0.142 0.000 1.081 46 D CA -0.899 53.195 54.000 0.156 0.000 0.994 46 D CB 2.086 43.055 40.800 0.281 0.000 1.127 46 D HN -0.295 8.052 8.370 -0.039 0.000 0.513 47 T N -0.159 114.456 114.554 0.102 0.000 2.624 47 T HA -0.294 4.085 4.350 0.048 0.000 0.266 47 T C 0.152 174.911 174.700 0.099 0.000 1.050 47 T CA 2.300 64.443 62.100 0.071 0.000 1.163 47 T CB 0.028 68.924 68.868 0.047 0.000 0.861 47 T HN 0.154 8.450 8.240 0.093 0.000 0.443 48 E N -2.457 117.817 120.200 0.125 0.000 2.449 48 E HA 0.085 4.547 4.350 0.187 0.000 0.278 48 E C -1.892 174.715 176.600 0.012 0.000 0.992 48 E CA -1.389 55.077 56.400 0.110 0.000 0.807 48 E CB 3.387 33.092 29.700 0.008 0.000 1.350 48 E HN -0.193 8.247 8.360 0.113 -0.011 0.462 49 C N -0.417 118.753 119.300 -0.216 0.000 2.644 49 C HA -0.060 3.201 4.460 -1.998 0.000 0.417 49 C C -0.329 174.274 174.990 -0.646 0.000 1.304 49 C CA -0.657 57.796 59.018 -0.941 0.000 2.035 49 C CB 1.168 28.422 27.740 -0.810 0.000 2.673 49 C HN 0.278 8.464 8.230 -0.073 0.000 0.602 50 K N 5.806 125.703 120.400 -0.839 0.000 2.530 50 K HA 0.056 4.119 4.320 -0.429 0.000 0.230 50 K C -1.093 174.913 176.600 -0.991 0.000 1.002 50 K CA -0.788 55.120 56.287 -0.632 0.000 1.014 50 K CB 0.119 32.388 32.500 -0.385 0.000 1.286 50 K HN -0.185 7.376 8.250 -1.147 0.000 0.480 51 G N 3.381 111.782 108.800 -0.664 0.000 2.712 51 G HA2 -0.348 3.481 3.960 -0.220 0.000 0.686 51 G HA3 -0.348 3.362 3.960 -0.417 0.000 0.686 51 G C -2.596 172.007 174.900 -0.496 0.000 1.181 51 G CA -0.516 44.287 45.100 -0.494 0.000 0.762 51 G HN -0.069 7.944 8.290 -0.462 0.000 0.641 52 V N 2.115 121.920 119.914 -0.182 0.000 2.971 52 V HA 0.739 4.998 4.120 -0.191 -0.253 0.309 52 V C -0.991 175.082 176.094 -0.035 0.000 1.130 52 V CA -2.153 60.066 62.300 -0.136 0.000 0.964 52 V CB 4.535 36.279 31.823 -0.132 0.000 1.029 52 V HN 0.068 8.204 8.190 -0.090 0.000 0.427 53 I N 3.060 123.618 120.570 -0.021 0.000 2.521 53 I HA 0.202 4.413 4.170 0.068 0.000 0.277 53 I C -1.893 174.282 176.117 0.096 0.000 1.054 53 I CA -1.515 59.809 61.300 0.041 0.000 1.117 53 I CB 1.199 39.193 38.000 -0.010 0.000 1.217 53 I HN -0.285 7.894 8.210 -0.042 0.007 0.469 54 D N 4.862 125.331 120.400 0.115 0.000 2.356 54 D HA -0.150 4.663 4.640 0.154 -0.080 0.272 54 D C 1.521 177.936 176.300 0.192 0.000 1.337 54 D CA -0.603 53.492 54.000 0.158 0.000 0.970 54 D CB -1.060 39.830 40.800 0.150 0.000 1.092 54 D HN 0.205 8.638 8.370 0.104 0.000 0.516 55 L N 3.038 124.392 121.223 0.218 0.000 2.189 55 L HA -0.411 4.056 4.340 0.211 0.000 0.214 55 L C 1.536 178.496 176.870 0.151 0.000 1.097 55 L CA 2.951 57.913 54.840 0.204 0.000 0.764 55 L CB -0.943 41.245 42.059 0.215 0.000 0.900 55 L HN 0.151 8.418 8.230 0.227 0.098 0.436 56 A N -2.747 120.154 122.820 0.136 0.000 2.172 56 A HA -0.122 4.394 4.320 -0.014 -0.204 0.216 56 A C 0.132 177.750 177.584 0.057 0.000 1.154 56 A CA 1.602 53.656 52.037 0.028 0.000 0.701 56 A CB -0.417 18.544 19.000 -0.067 0.000 0.789 56 A HN -0.138 8.123 8.150 0.235 0.030 0.465 57 E N -4.501 115.760 120.200 0.101 0.000 2.499 57 E HA 0.149 4.538 4.350 0.065 0.000 0.199 57 E C -1.791 174.872 176.600 0.105 0.000 1.016 57 E CA -0.969 55.487 56.400 0.093 0.000 0.933 57 E CB 0.894 30.657 29.700 0.105 0.000 1.050 57 E HN 0.292 8.515 8.360 0.135 0.217 0.462 58 V N -0.049 119.934 119.914 0.116 0.000 2.383 58 V HA -0.023 4.314 4.120 0.131 -0.138 0.275 58 V C -0.133 176.013 176.094 0.086 0.000 1.036 58 V CA -0.359 62.018 62.300 0.128 0.000 0.889 58 V CB 0.297 32.228 31.823 0.179 0.000 0.985 58 V HN -0.253 7.836 8.190 0.110 0.166 0.459 59 E N 7.241 127.480 120.200 0.065 0.000 2.158 59 E HA -0.228 4.146 4.350 0.040 0.000 0.191 59 E C -0.040 176.595 176.600 0.057 0.000 0.982 59 E CA 1.329 57.756 56.400 0.045 0.000 0.823 59 E CB 0.783 30.495 29.700 0.021 0.000 0.766 59 E HN 0.924 9.183 8.360 0.058 0.136 0.468 60 A N -5.143 117.725 122.820 0.080 0.000 2.395 60 A HA 0.090 4.472 4.320 0.103 0.000 0.297 60 A C -3.641 174.021 177.584 0.129 0.000 0.966 60 A CA -0.019 52.075 52.037 0.095 0.000 0.570 60 A CB 1.298 20.339 19.000 0.068 0.000 1.447 60 A HN -0.599 7.605 8.150 0.090 0.000 0.511 61 V N -1.388 118.616 119.914 0.150 0.000 3.078 61 V HA 1.111 5.498 4.120 0.191 -0.153 0.311 61 V C -2.111 174.089 176.094 0.177 0.000 1.138 61 V CA -2.869 59.556 62.300 0.208 0.000 1.007 61 V CB 4.120 36.143 31.823 0.333 0.000 1.045 61 V HN 0.031 8.299 8.190 0.130 0.000 0.432 62 A N 4.424 127.363 122.820 0.198 0.000 2.520 62 A HA 0.610 5.019 4.320 0.149 0.000 0.298 62 A C -3.350 174.362 177.584 0.214 0.000 1.051 62 A CA -2.661 49.474 52.037 0.163 0.000 0.690 62 A CB 2.226 21.289 19.000 0.105 0.000 1.281 62 A HN 0.402 8.687 8.150 0.226 0.000 0.402 63 P HA 0.328 5.126 4.420 0.311 -0.191 0.277 63 P C -0.678 176.731 177.300 0.181 0.000 1.354 63 P CA -0.593 62.642 63.100 0.226 0.000 0.891 63 P CB -0.792 31.015 31.700 0.178 0.000 1.058 64 G N 3.482 112.408 108.800 0.209 0.000 2.535 64 G HA2 0.149 4.163 3.960 0.090 0.000 0.282 64 G HA3 0.149 4.189 3.960 0.134 0.000 0.282 64 G C -1.433 173.528 174.900 0.101 0.000 1.350 64 G CA -1.378 43.804 45.100 0.136 0.000 1.039 64 G HN -0.445 7.928 8.290 0.274 0.081 0.509 65 T N -4.172 110.366 114.554 -0.027 0.000 2.940 65 T HA 0.369 4.648 4.350 -0.117 0.000 0.288 65 T C -1.768 172.620 174.700 -0.520 0.000 1.033 65 T CA -3.419 58.578 62.100 -0.170 0.000 1.033 65 T CB 1.159 69.959 68.868 -0.114 0.000 1.079 65 T HN -0.296 7.928 8.240 -0.026 0.000 0.496 66 P HA 0.217 3.379 4.420 -2.096 0.000 0.276 66 P C -0.732 176.189 177.300 -0.632 0.000 1.253 66 P CA -0.385 61.963 63.100 -1.254 0.000 0.766 66 P CB 0.379 31.513 31.700 -0.942 0.000 0.845 67 T N 2.316 116.531 114.554 -0.566 0.000 2.893 67 T HA 0.108 4.333 4.350 -0.207 0.000 0.281 67 T C 0.179 174.729 174.700 -0.250 0.000 1.027 67 T CA -2.178 59.772 62.100 -0.251 0.000 0.953 67 T CB 0.833 69.685 68.868 -0.027 0.000 1.434 67 T HN -0.019 7.774 8.240 -0.745 0.000 0.597 68 I N -0.366 120.149 120.570 -0.092 0.000 2.588 68 I HA -0.259 3.839 4.170 -0.120 0.000 0.283 68 I C 0.824 176.930 176.117 -0.018 0.000 1.119 68 I CA 1.365 62.626 61.300 -0.066 0.000 1.419 68 I CB 0.021 38.013 38.000 -0.012 0.000 1.394 68 I HN 0.047 8.239 8.210 -0.030 0.000 0.562 69 G N 4.507 113.260 108.800 -0.078 0.000 2.345 69 G HA2 -0.343 3.651 3.960 0.058 0.000 0.218 69 G HA3 -0.343 3.761 3.960 0.241 0.000 0.218 69 G C -0.553 174.167 174.900 -0.301 0.000 1.058 69 G CA -0.443 44.658 45.100 0.001 0.000 0.632 69 G HN 0.405 8.633 8.290 -0.103 0.000 0.508 70 A N 2.278 124.547 122.820 -0.918 0.000 2.504 70 A HA 0.010 3.469 4.320 -1.435 0.000 0.242 70 A C -2.177 175.130 177.584 -0.462 0.000 1.100 70 A CA -0.730 50.615 52.037 -1.152 0.000 0.786 70 A CB -0.898 17.309 19.000 -1.322 0.000 1.050 70 A HN -0.601 6.941 8.150 -0.888 0.075 0.512 71 P HA 0.055 4.362 4.420 -0.189 0.000 0.274 71 P C -0.875 176.316 177.300 -0.182 0.000 1.231 71 P CA -0.838 62.093 63.100 -0.282 0.000 0.790 71 P CB 0.752 32.158 31.700 -0.489 0.000 0.951 72 K N 0.778 121.108 120.400 -0.117 0.000 2.520 72 K HA 0.050 4.321 4.320 -0.082 0.000 0.205 72 K C -0.323 176.245 176.600 -0.054 0.000 1.035 72 K CA 0.613 56.854 56.287 -0.077 0.000 1.188 72 K CB 0.003 32.469 32.500 -0.057 0.000 0.894 72 K HN 0.148 8.341 8.250 -0.094 0.000 0.497 73 T N -2.907 111.602 114.554 -0.075 0.000 3.146 73 T HA -0.090 4.246 4.350 -0.023 0.000 0.235 73 T C -0.019 174.658 174.700 -0.037 0.000 0.985 73 T CA 0.298 62.369 62.100 -0.048 0.000 1.265 73 T CB 0.072 68.912 68.868 -0.047 0.000 0.946 73 T HN -0.610 7.453 8.240 -0.127 0.101 0.418 74 V N 0.877 120.742 119.914 -0.081 0.000 3.484 74 V HA -0.235 3.870 4.120 -0.025 0.000 0.304 74 V C -1.100 175.027 176.094 0.055 0.000 1.116 74 V CA 0.635 62.903 62.300 -0.054 0.000 1.187 74 V CB 1.140 32.831 31.823 -0.219 0.000 1.062 74 V HN -0.315 7.775 8.190 -0.166 0.000 0.489 75 D N 1.029 121.483 120.400 0.091 0.000 2.564 75 D HA 0.144 4.840 4.640 0.094 0.000 0.273 75 D C 0.980 177.432 176.300 0.254 0.000 1.192 75 D CA -0.409 53.667 54.000 0.126 0.000 1.080 75 D CB 2.117 42.965 40.800 0.081 0.000 1.160 75 D HN -0.169 8.238 8.370 0.062 0.000 0.607 76 E N -2.389 117.906 120.200 0.160 0.000 2.170 76 E HA -0.191 4.280 4.350 0.202 0.000 0.191 76 E C 0.876 177.601 176.600 0.209 0.000 0.981 76 E CA 2.166 58.661 56.400 0.158 0.000 0.830 76 E CB 0.133 29.851 29.700 0.029 0.000 0.775 76 E HN 0.422 8.837 8.360 0.091 0.000 0.470 77 K N 0.569 121.060 120.400 0.152 0.000 3.216 77 K HA -0.006 4.397 4.320 0.139 0.000 0.277 77 K C -1.726 174.967 176.600 0.155 0.000 1.246 77 K CA -0.047 56.321 56.287 0.135 0.000 1.227 77 K CB -1.833 30.719 32.500 0.087 0.000 1.487 77 K HN -0.115 8.207 8.250 0.119 0.000 0.341 78 A N -1.055 121.901 122.820 0.226 0.000 1.535 78 A HA 0.197 4.615 4.320 0.163 0.000 0.215 78 A C -0.652 177.113 177.584 0.301 0.000 1.813 78 A CA 0.028 52.179 52.037 0.190 0.000 1.373 78 A CB 1.564 20.610 19.000 0.077 0.000 1.304 78 A HN -0.167 8.085 8.150 0.317 0.088 0.391 79 F N 1.027 121.099 119.950 0.205 0.000 2.623 79 F HA -0.258 4.531 4.527 0.266 -0.103 0.386 79 F C -0.218 175.778 175.800 0.327 0.000 1.068 79 F CA 3.231 61.370 58.000 0.232 0.000 1.265 79 F CB -0.236 38.830 39.000 0.110 0.000 1.026 79 F HN -0.691 7.976 8.300 0.612 0.000 0.568 80 F N 2.026 122.140 119.950 0.273 0.000 2.573 80 F HA 0.461 5.362 4.527 0.198 -0.256 0.316 80 F C -1.755 174.164 175.800 0.199 0.000 1.148 80 F CA -2.313 55.816 58.000 0.216 0.000 0.940 80 F CB 2.965 42.082 39.000 0.195 0.000 1.214 80 F HN 0.688 8.932 8.300 0.084 0.106 0.448 81 D N 3.354 123.819 120.400 0.108 0.000 2.255 81 D HA 0.383 5.013 4.640 -0.205 -0.113 0.249 81 D C -1.172 175.171 176.300 0.072 0.000 1.078 81 D CA 0.648 54.628 54.000 -0.033 0.000 0.896 81 D CB 3.536 44.330 40.800 -0.010 0.000 1.194 81 D HN 0.894 9.280 8.370 0.192 0.099 0.429 82 V N 4.173 124.085 119.914 -0.005 0.000 2.357 82 V HA 0.179 4.552 4.120 0.232 -0.114 0.284 82 V C -1.283 174.837 176.094 0.043 0.000 1.018 82 V CA -0.963 61.434 62.300 0.162 0.000 0.841 82 V CB 1.517 33.565 31.823 0.375 0.000 0.991 82 V HN 1.052 9.010 8.190 -0.186 0.120 0.437 83 K N 9.074 129.501 120.400 0.046 0.000 2.183 83 K HA 0.308 4.539 4.320 -0.148 0.000 0.274 83 K C -0.905 175.688 176.600 -0.011 0.000 1.009 83 K CA -0.354 55.907 56.287 -0.042 0.000 0.888 83 K CB 1.213 33.700 32.500 -0.021 0.000 1.078 83 K HN 1.111 9.309 8.250 0.099 0.111 0.459 84 T N 0.685 115.176 114.554 -0.106 0.000 2.716 84 T HA 0.811 5.313 4.350 0.037 -0.130 0.286 84 T C 0.294 174.957 174.700 -0.061 0.000 1.052 84 T CA -2.624 59.459 62.100 -0.028 0.000 1.024 84 T CB 3.183 72.092 68.868 0.069 0.000 1.349 84 T HN -0.102 7.996 8.240 -0.237 0.000 0.525 85 T N -1.409 113.141 114.554 -0.007 0.000 2.812 85 T HA -0.246 4.091 4.350 -0.022 0.000 0.264 85 T C 1.683 176.361 174.700 -0.035 0.000 1.042 85 T CA 2.427 64.520 62.100 -0.012 0.000 1.140 85 T CB 0.335 69.213 68.868 0.017 0.000 0.870 85 T HN 0.225 8.487 8.240 0.038 0.000 0.445 86 R N 0.347 120.833 120.500 -0.024 0.000 2.082 86 R HA -0.155 4.180 4.340 -0.008 0.000 0.228 86 R C 0.142 176.369 176.300 -0.122 0.000 1.140 86 R CA 2.077 58.159 56.100 -0.029 0.000 0.920 86 R CB 0.444 30.781 30.300 0.062 0.000 0.828 86 R HN 0.253 8.534 8.270 0.018 0.000 0.430 87 R N -6.443 113.877 120.500 -0.301 0.000 2.756 87 R HA 0.117 4.304 4.340 -0.254 0.000 0.273 87 R C -2.757 173.101 176.300 -0.737 0.000 1.030 87 R CA -1.434 54.431 56.100 -0.392 0.000 0.887 87 R CB 1.352 31.485 30.300 -0.278 0.000 1.274 87 R HN -0.502 7.513 8.270 -0.425 0.000 0.461 88 V N -0.026 119.570 119.914 -0.530 0.000 2.732 88 V HA -0.045 3.896 4.120 -0.513 -0.129 0.297 88 V C -0.958 174.771 176.094 -0.609 0.000 1.060 88 V CA 0.273 62.269 62.300 -0.507 0.000 1.038 88 V CB 0.794 32.460 31.823 -0.261 0.000 1.003 88 V HN 0.135 8.116 8.190 -0.349 0.000 0.481 89 Y N 4.569 124.674 120.300 -0.325 0.000 2.446 89 Y HA 0.159 4.377 4.550 -0.554 0.000 0.345 89 Y C -1.511 173.876 175.900 -0.856 0.000 0.984 89 Y CA -2.134 55.576 58.100 -0.650 0.000 1.058 89 Y CB 3.270 41.261 38.460 -0.782 0.000 1.220 89 Y HN 0.885 8.849 8.280 -0.340 0.112 0.455 90 N N 2.278 120.506 118.700 -0.787 0.000 2.444 90 N HA 0.195 4.656 4.740 -0.464 0.000 0.262 90 N C -2.556 172.516 175.510 -0.729 0.000 0.974 90 N CA 0.029 52.693 53.050 -0.644 0.000 0.933 90 N CB 2.283 40.447 38.487 -0.540 0.000 1.137 90 N HN 0.430 8.382 8.380 -0.714 0.000 0.498 91 F N 2.216 121.907 119.950 -0.431 0.000 2.613 91 F HA 0.968 5.496 4.527 -0.383 -0.230 0.314 91 F C -1.142 174.259 175.800 -0.665 0.000 1.075 91 F CA -2.935 54.679 58.000 -0.643 0.000 0.945 91 F CB 4.849 43.232 39.000 -1.028 0.000 1.310 91 F HN -0.207 7.761 8.300 -0.554 0.000 0.467 92 C N -5.114 114.080 119.300 -0.177 0.000 3.181 92 C HA 0.397 4.928 4.460 0.118 0.000 0.362 92 C C -2.393 172.545 174.990 -0.086 0.000 1.125 92 C CA -1.299 57.609 59.018 -0.183 0.000 1.265 92 C CB 3.287 30.418 27.740 -1.015 0.000 1.632 92 C HN 0.239 8.394 8.230 -0.125 0.000 0.525 93 A N 0.943 123.768 122.820 0.009 0.000 2.274 93 A HA 0.327 4.785 4.320 -0.024 -0.153 0.297 93 A C -0.674 176.923 177.584 0.020 0.000 1.191 93 A CA -1.139 50.925 52.037 0.045 0.000 0.889 93 A CB 1.288 20.431 19.000 0.238 0.000 1.294 93 A HN 0.347 8.556 8.150 0.099 0.000 0.506 94 Q N -1.052 118.824 119.800 0.125 0.000 2.375 94 Q HA 0.065 4.412 4.340 0.013 0.000 0.316 94 Q C -1.648 174.399 176.000 0.078 0.000 0.927 94 Q CA 0.172 56.036 55.803 0.102 0.000 1.029 94 Q CB -0.339 28.514 28.738 0.192 0.000 1.202 94 Q HN 0.294 8.678 8.270 0.189 0.000 0.431 95 D N -2.817 117.618 120.400 0.058 0.000 2.951 95 D HA 0.047 4.715 4.640 0.047 0.000 0.262 95 D C -0.703 175.638 176.300 0.068 0.000 1.110 95 D CA -0.155 53.885 54.000 0.065 0.000 0.724 95 D CB 1.973 42.826 40.800 0.089 0.000 1.516 95 D HN -0.754 7.559 8.370 0.035 0.077 0.447 96 V N 2.680 122.631 119.914 0.062 0.000 2.295 96 V HA -0.160 4.120 4.120 0.082 -0.111 0.246 96 V C -0.161 175.975 176.094 0.071 0.000 1.049 96 V CA 4.899 67.242 62.300 0.070 0.000 1.024 96 V CB -0.472 31.388 31.823 0.062 0.000 0.648 96 V HN 0.355 8.578 8.190 0.055 0.000 0.447 97 P HA -0.090 4.354 4.420 0.040 0.000 0.213 97 P C 1.413 178.754 177.300 0.068 0.000 1.169 97 P CA 3.088 66.218 63.100 0.051 0.000 0.885 97 P CB -0.813 30.911 31.700 0.039 0.000 0.779 98 S N -1.326 114.435 115.700 0.101 0.000 2.434 98 S HA -0.406 4.140 4.470 0.127 0.000 0.243 98 S C 2.279 177.031 174.600 0.254 0.000 1.045 98 S CA 3.964 62.265 58.200 0.168 0.000 1.019 98 S CB -0.555 62.771 63.200 0.210 0.000 0.811 98 S HN 0.198 8.565 8.310 0.095 0.000 0.485 99 A N 1.239 124.173 122.820 0.191 0.000 1.855 99 A HA -0.345 4.149 4.320 0.291 0.000 0.213 99 A C 1.537 179.138 177.584 0.029 0.000 1.195 99 A CA 3.172 55.310 52.037 0.169 0.000 0.610 99 A CB -0.705 18.384 19.000 0.148 0.000 0.837 99 A HN -0.440 7.762 8.150 0.138 0.032 0.444 100 Q N -1.567 118.248 119.800 0.024 0.000 2.173 100 Q HA -0.480 3.845 4.340 -0.025 0.000 0.208 100 Q C 2.711 178.668 176.000 -0.071 0.000 0.989 100 Q CA 3.688 59.479 55.803 -0.020 0.000 0.872 100 Q CB -0.894 27.844 28.738 0.000 0.000 0.909 100 Q HN -0.450 7.788 8.270 0.053 0.064 0.420 101 Q N -2.099 117.654 119.800 -0.079 0.000 2.119 101 Q HA -0.235 3.986 4.340 -0.199 0.000 0.201 101 Q C 2.737 178.584 176.000 -0.256 0.000 0.972 101 Q CA 3.097 58.778 55.803 -0.203 0.000 0.847 101 Q CB -0.291 28.284 28.738 -0.271 0.000 0.903 101 Q HN -0.033 8.216 8.270 -0.028 0.004 0.433 102 W N -0.035 121.131 121.300 -0.224 0.000 2.355 102 W HA -0.361 4.248 4.660 -0.084 0.000 0.309 102 W C 2.053 178.335 176.519 -0.394 0.000 1.206 102 W CA 3.743 60.923 57.345 -0.275 0.000 1.284 102 W CB 0.023 29.250 29.460 -0.390 0.000 1.145 102 W HN -0.042 8.058 8.180 0.081 0.128 0.502 103 V N -0.479 119.267 119.914 -0.279 0.000 2.223 103 V HA -0.751 3.256 4.120 -0.188 0.000 0.244 103 V C 1.642 177.702 176.094 -0.056 0.000 1.045 103 V CA 5.432 67.616 62.300 -0.194 0.000 1.000 103 V CB -0.316 31.418 31.823 -0.148 0.000 0.635 103 V HN 0.148 8.085 8.190 -0.303 0.072 0.445 104 D N -1.076 119.278 120.400 -0.076 0.000 2.170 104 D HA -0.372 4.248 4.640 -0.035 0.000 0.193 104 D C 2.834 179.092 176.300 -0.070 0.000 1.004 104 D CA 3.572 57.532 54.000 -0.067 0.000 0.860 104 D CB -0.354 40.386 40.800 -0.099 0.000 0.931 104 D HN -0.045 8.269 8.370 -0.093 0.000 0.448 105 R N -1.399 119.033 120.500 -0.113 0.000 2.075 105 R HA -0.304 3.954 4.340 -0.136 0.000 0.230 105 R C 2.450 178.761 176.300 0.017 0.000 1.140 105 R CA 3.156 59.192 56.100 -0.107 0.000 0.928 105 R CB 0.081 30.256 30.300 -0.207 0.000 0.834 105 R HN -0.345 7.647 8.270 -0.154 0.185 0.429 106 I N -1.356 119.273 120.570 0.099 0.000 2.208 106 I HA -0.465 3.817 4.170 0.187 0.000 0.245 106 I C 2.644 178.834 176.117 0.122 0.000 1.097 106 I CA 3.871 65.275 61.300 0.174 0.000 1.363 106 I CB -0.062 38.112 38.000 0.290 0.000 1.051 106 I HN 0.067 8.342 8.210 0.108 0.000 0.413 107 Q N -1.507 118.344 119.800 0.086 0.000 2.224 107 Q HA -0.345 4.046 4.340 0.086 0.000 0.203 107 Q C 2.054 178.077 176.000 0.040 0.000 0.970 107 Q CA 2.858 58.700 55.803 0.066 0.000 0.865 107 Q CB -0.247 28.520 28.738 0.049 0.000 0.922 107 Q HN 0.909 9.088 8.270 0.068 0.131 0.445 108 S N -2.512 113.201 115.700 0.022 0.000 2.555 108 S HA -0.138 4.333 4.470 0.002 0.000 0.230 108 S C -0.223 174.390 174.600 0.021 0.000 0.978 108 S CA 1.057 59.261 58.200 0.006 0.000 0.934 108 S CB -0.245 62.940 63.200 -0.024 0.000 0.766 108 S HN 0.076 8.146 8.310 0.016 0.250 0.533 109 C N 1.396 120.724 119.300 0.046 0.000 3.482 109 C HA 0.210 4.688 4.460 0.031 0.000 0.208 109 C C -0.943 174.087 174.990 0.066 0.000 1.306 109 C CA -0.393 58.657 59.018 0.054 0.000 1.254 109 C CB -0.043 27.746 27.740 0.082 0.000 1.832 109 C HN -0.311 7.753 8.230 0.061 0.203 0.554 110 L N -0.033 121.220 121.223 0.050 0.000 2.338 110 L HA 0.119 4.510 4.340 0.085 0.000 0.202 110 L C -0.742 176.146 176.870 0.030 0.000 1.208 110 L CA 1.243 56.117 54.840 0.057 0.000 2.369 110 L CB 0.766 42.857 42.059 0.054 0.000 2.113 110 L HN -0.434 7.818 8.230 0.036 0.000 1.047 111 S N -3.262 112.448 115.700 0.017 0.000 2.536 111 S HA 0.064 4.525 4.470 -0.016 0.000 0.298 111 S C -0.672 173.921 174.600 -0.012 0.000 1.083 111 S CA -0.831 57.369 58.200 -0.001 0.000 0.995 111 S CB 1.116 64.322 63.200 0.009 0.000 1.058 111 S HN -0.158 8.165 8.310 0.022 0.000 0.488 112 S N 4.633 120.316 115.700 -0.028 0.000 2.510 112 S HA 0.078 4.534 4.470 -0.024 0.000 0.279 112 S C -0.279 174.313 174.600 -0.013 0.000 1.284 112 S CA 0.848 59.032 58.200 -0.026 0.000 1.059 112 S CB 0.631 63.809 63.200 -0.038 0.000 0.901 112 S HN 0.310 8.596 8.310 -0.040 0.000 0.491 113 G N 4.188 112.983 108.800 -0.008 0.000 3.252 113 G HA2 0.382 4.340 3.960 -0.003 0.000 0.181 113 G HA3 0.382 4.341 3.960 -0.001 0.000 0.181 113 G C -2.950 171.948 174.900 -0.004 0.000 1.187 113 G CA -0.423 44.675 45.100 -0.004 0.000 0.886 113 G HN 0.155 8.440 8.290 -0.009 0.000 0.615 114 P HA 0.227 4.647 4.420 -0.002 0.000 0.276 114 P C -1.163 176.137 177.300 -0.001 0.000 1.235 114 P CA -0.276 62.823 63.100 -0.001 0.000 0.772 114 P CB 0.759 32.459 31.700 0.000 0.000 0.871 115 S N 2.053 117.752 115.700 -0.002 0.000 2.730 115 S HA 0.068 4.537 4.470 -0.002 0.000 0.284 115 S C -0.923 173.677 174.600 -0.001 0.000 1.153 115 S CA -0.224 57.974 58.200 -0.002 0.000 0.995 115 S CB 0.803 64.002 63.200 -0.002 0.000 1.058 115 S HN -0.129 8.180 8.310 -0.002 0.000 0.552 116 S N 1.166 116.865 115.700 -0.001 0.000 3.098 116 S HA -0.128 4.341 4.470 -0.001 0.000 0.805 116 S C -1.353 173.247 174.600 -0.000 0.000 0.883 116 S CA 0.374 58.574 58.200 -0.001 0.000 1.384 116 S CB -0.122 63.078 63.200 -0.000 0.000 1.040 116 S HN 0.309 8.619 8.310 -0.001 0.000 0.525 117 G N 0.000 108.800 108.800 -0.000 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G CA 0.000 45.100 45.100 0.000 0.000 0.502 117 G HN 0.000 8.290 8.290 -0.001 0.000 0.925