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 1ujt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRQV QKELGDVLVR LHNPVVLTPT TVQVTWTVDR QPQFIQGYRV DATA SEQUENCE MYRQTSGLQA TSSWQNLDAK VPTERSAVLV NLKKGVTYEI KVRPYFNEFQ DATA SEQUENCE GMDSESKTVR TTEESGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 5.423 121.122 115.700 -0.002 0.000 2.681 2 S HA 0.224 4.692 4.470 -0.002 0.000 0.313 2 S C 0.828 175.429 174.600 0.002 0.000 1.137 2 S CA -0.632 57.567 58.200 -0.002 0.000 1.045 2 S CB 0.557 63.755 63.200 -0.003 0.000 1.208 2 S HN 0.117 8.425 8.310 -0.003 0.000 0.523 3 S N 7.041 122.743 115.700 0.003 0.000 2.359 3 S HA -0.123 4.351 4.470 0.005 0.000 0.222 3 S C -0.299 174.307 174.600 0.009 0.000 1.038 3 S CA 1.408 59.612 58.200 0.006 0.000 1.051 3 S CB 0.509 63.712 63.200 0.006 0.000 0.944 3 S HN 0.298 8.609 8.310 0.002 0.000 0.433 4 G N -1.180 107.626 108.800 0.011 0.000 2.691 4 G HA2 0.093 4.062 3.960 0.016 0.000 0.298 4 G HA3 0.093 4.064 3.960 0.019 0.000 0.298 4 G C -2.033 172.880 174.900 0.022 0.000 1.471 4 G CA -0.061 45.049 45.100 0.017 0.000 0.912 4 G HN -0.029 8.267 8.290 0.010 0.000 0.553 5 S N 1.190 116.906 115.700 0.027 0.000 2.611 5 S HA 0.233 4.730 4.470 0.045 0.000 0.268 5 S C -1.090 173.540 174.600 0.049 0.000 1.156 5 S CA -0.517 57.704 58.200 0.035 0.000 0.817 5 S CB 1.942 65.151 63.200 0.016 0.000 1.122 5 S HN -0.036 8.289 8.310 0.026 0.000 0.466 6 S N 1.190 116.934 115.700 0.073 0.000 2.541 6 S HA 0.189 4.698 4.470 0.064 0.000 0.271 6 S C -0.538 174.106 174.600 0.072 0.000 1.133 6 S CA 0.374 58.634 58.200 0.100 0.000 0.876 6 S CB 1.573 64.885 63.200 0.187 0.000 1.105 6 S HN 0.266 8.622 8.310 0.077 0.000 0.470 7 G N 2.520 111.306 108.800 -0.024 0.000 2.540 7 G HA2 -0.209 3.581 3.960 -0.284 0.000 0.260 7 G HA3 -0.209 3.601 3.960 -0.250 0.000 0.260 7 G C -0.489 174.279 174.900 -0.219 0.000 0.993 7 G CA 0.017 44.993 45.100 -0.207 0.000 1.327 7 G HN 0.363 8.649 8.290 -0.007 0.000 0.485 8 R N 0.727 121.112 120.500 -0.191 0.000 2.057 8 R HA -0.237 4.018 4.340 -0.141 0.000 0.224 8 R C 1.737 177.898 176.300 -0.231 0.000 1.136 8 R CA 1.710 57.711 56.100 -0.166 0.000 0.968 8 R CB 0.186 30.424 30.300 -0.104 0.000 0.863 8 R HN 0.021 8.194 8.270 -0.161 0.000 0.433 9 Q N 0.581 120.223 119.800 -0.263 0.000 2.329 9 Q HA 0.013 4.227 4.340 -0.209 0.000 0.208 9 Q C 1.554 177.232 176.000 -0.536 0.000 0.934 9 Q CA -0.021 55.618 55.803 -0.274 0.000 0.951 9 Q CB -0.252 28.396 28.738 -0.149 0.000 1.017 9 Q HN 0.191 8.323 8.270 -0.230 0.000 0.490 10 V N 0.517 119.949 119.914 -0.804 0.000 2.307 10 V HA -0.437 2.000 4.120 -2.805 0.000 0.245 10 V C 0.592 176.300 176.094 -0.643 0.000 1.045 10 V CA 2.996 64.496 62.300 -1.333 0.000 1.024 10 V CB -0.099 31.143 31.823 -0.969 0.000 0.651 10 V HN 0.035 7.749 8.190 -0.597 0.118 0.449 11 Q N -3.754 115.780 119.800 -0.443 0.000 2.482 11 Q HA -0.192 3.952 4.340 -0.327 0.000 0.209 11 Q C 0.469 176.355 176.000 -0.190 0.000 0.961 11 Q CA 1.652 57.267 55.803 -0.314 0.000 0.945 11 Q CB -0.179 28.381 28.738 -0.296 0.000 1.012 11 Q HN 0.032 8.045 8.270 -0.428 0.000 0.515 12 K N -1.689 118.600 120.400 -0.186 0.000 2.306 12 K HA -0.017 4.256 4.320 -0.078 0.000 0.200 12 K C 1.482 178.063 176.600 -0.032 0.000 1.083 12 K CA 1.643 57.871 56.287 -0.098 0.000 0.959 12 K CB 0.549 32.991 32.500 -0.097 0.000 0.994 12 K HN -0.852 7.013 8.250 -0.276 0.220 0.492 13 E N 0.590 120.783 120.200 -0.012 0.000 2.060 13 E HA -0.155 4.257 4.350 0.105 0.000 0.189 13 E C 1.574 178.321 176.600 0.244 0.000 0.974 13 E CA 1.922 58.411 56.400 0.148 0.000 0.808 13 E CB -0.070 29.817 29.700 0.312 0.000 0.768 13 E HN 0.012 8.183 8.360 -0.130 0.111 0.453 14 L N -0.072 121.366 121.223 0.357 0.000 2.012 14 L HA -0.439 4.220 4.340 0.530 0.000 0.236 14 L C 2.300 179.292 176.870 0.203 0.000 1.099 14 L CA 3.736 58.812 54.840 0.394 0.000 0.821 14 L CB -0.557 41.711 42.059 0.348 0.000 0.918 14 L HN -0.315 8.038 8.230 0.205 0.000 0.445 15 G N -4.512 104.361 108.800 0.121 0.000 2.476 15 G HA2 -0.410 3.602 3.960 0.087 0.000 0.218 15 G HA3 -0.410 3.579 3.960 0.048 0.000 0.218 15 G C 0.789 175.733 174.900 0.074 0.000 1.164 15 G CA 1.940 47.088 45.100 0.080 0.000 0.768 15 G HN 0.343 8.685 8.290 0.087 0.000 0.560 16 D N 0.791 121.234 120.400 0.072 0.000 2.126 16 D HA -0.175 4.493 4.640 0.047 0.000 0.190 16 D C 1.267 177.612 176.300 0.075 0.000 1.001 16 D CA 2.156 56.194 54.000 0.064 0.000 0.841 16 D CB -0.008 40.829 40.800 0.062 0.000 0.949 16 D HN -0.642 7.716 8.370 0.069 0.053 0.446 17 V N -0.409 119.565 119.914 0.099 0.000 2.795 17 V HA -0.395 3.781 4.120 0.093 0.000 0.298 17 V C -1.000 175.148 176.094 0.089 0.000 1.107 17 V CA 1.531 63.890 62.300 0.100 0.000 1.270 17 V CB -0.400 31.490 31.823 0.112 0.000 0.831 17 V HN 0.007 8.271 8.190 0.123 0.000 0.473 18 L N 9.352 130.625 121.223 0.083 0.000 2.321 18 L HA 0.204 4.581 4.340 0.063 0.000 0.272 18 L C -0.980 175.943 176.870 0.088 0.000 1.050 18 L CA -1.271 53.611 54.840 0.071 0.000 0.893 18 L CB 0.264 42.355 42.059 0.053 0.000 1.272 18 L HN 0.119 8.398 8.230 0.083 0.000 0.435 19 V N 6.127 126.096 119.914 0.092 0.000 2.479 19 V HA -0.157 4.214 4.120 0.168 -0.151 0.281 19 V C -0.621 175.530 176.094 0.095 0.000 1.031 19 V CA 0.898 63.265 62.300 0.112 0.000 1.038 19 V CB 0.393 32.246 31.823 0.051 0.000 0.981 19 V HN 0.071 8.309 8.190 0.079 0.000 0.478 20 R N 8.386 128.965 120.500 0.131 0.000 2.230 20 R HA 0.190 4.552 4.340 0.037 0.000 0.337 20 R C -1.724 174.663 176.300 0.145 0.000 1.063 20 R CA -1.433 54.711 56.100 0.073 0.000 0.935 20 R CB 1.146 31.447 30.300 0.002 0.000 1.121 20 R HN 0.726 9.104 8.270 0.180 0.000 0.486 21 L N 7.592 128.888 121.223 0.121 0.000 2.283 21 L HA 0.043 4.593 4.340 0.350 0.000 0.287 21 L C -0.246 176.716 176.870 0.153 0.000 1.073 21 L CA -0.396 54.565 54.840 0.201 0.000 0.822 21 L CB 0.192 42.330 42.059 0.132 0.000 1.186 21 L HN 0.521 8.793 8.230 0.070 0.000 0.436 22 H N 6.170 125.300 119.070 0.100 0.000 2.267 22 H HA -0.144 4.445 4.556 0.055 0.000 0.302 22 H C -0.988 174.378 175.328 0.062 0.000 1.056 22 H CA 2.850 58.938 56.048 0.065 0.000 1.269 22 H CB 0.977 30.768 29.762 0.047 0.000 1.385 22 H HN 0.186 8.839 8.280 0.622 0.000 0.501 23 N N -6.263 112.571 118.700 0.225 0.000 2.846 23 N HA 0.128 4.944 4.740 0.127 0.000 0.248 23 N C -2.687 172.891 175.510 0.113 0.000 1.097 23 N CA -0.719 52.413 53.050 0.138 0.000 1.013 23 N CB 1.021 39.572 38.487 0.107 0.000 1.686 23 N HN -0.493 8.043 8.380 0.259 0.000 0.520 24 P HA 0.062 4.644 4.420 0.090 -0.108 0.259 24 P C -0.979 176.354 177.300 0.055 0.000 1.635 24 P CA -0.265 62.886 63.100 0.084 0.000 1.199 24 P CB -0.970 30.785 31.700 0.093 0.000 1.850 25 V N 4.072 124.009 119.914 0.039 0.000 2.536 25 V HA -0.385 3.750 4.120 0.025 0.000 0.287 25 V C 0.234 176.335 176.094 0.011 0.000 0.979 25 V CA 1.479 63.790 62.300 0.019 0.000 1.161 25 V CB 0.038 31.860 31.823 -0.001 0.000 0.915 25 V HN -0.173 8.015 8.190 0.041 0.027 0.467 26 V N 8.646 128.570 119.914 0.017 0.000 2.370 26 V HA -0.097 4.026 4.120 0.004 0.000 0.257 26 V C -1.069 175.027 176.094 0.002 0.000 1.064 26 V CA 0.453 62.760 62.300 0.012 0.000 0.975 26 V CB -0.004 31.835 31.823 0.026 0.000 1.067 26 V HN -0.006 8.198 8.190 0.025 0.000 0.485 27 L N 7.470 128.688 121.223 -0.009 0.000 2.071 27 L HA 0.207 4.542 4.340 -0.009 0.000 0.201 27 L C 0.200 177.064 176.870 -0.010 0.000 1.076 27 L CA 1.691 56.524 54.840 -0.012 0.000 0.755 27 L CB 0.528 42.575 42.059 -0.021 0.000 0.915 27 L HN 0.434 8.654 8.230 -0.016 0.000 0.445 28 T N -7.016 107.530 114.554 -0.015 0.000 2.901 28 T HA 0.419 4.766 4.350 -0.005 0.000 0.293 28 T C -1.569 173.126 174.700 -0.009 0.000 1.084 28 T CA -3.240 58.853 62.100 -0.011 0.000 1.008 28 T CB 1.198 70.056 68.868 -0.016 0.000 1.170 28 T HN -0.633 7.594 8.240 -0.022 0.000 0.509 29 P HA 0.061 4.495 4.420 0.024 0.000 0.239 29 P C -0.811 176.488 177.300 -0.001 0.000 1.184 29 P CA 1.474 64.581 63.100 0.012 0.000 0.760 29 P CB -0.047 31.664 31.700 0.019 0.000 0.884 30 T N -8.459 106.082 114.554 -0.021 0.000 3.043 30 T HA 0.336 4.913 4.350 -0.039 -0.250 0.272 30 T C -0.992 173.667 174.700 -0.069 0.000 0.990 30 T CA -1.352 60.725 62.100 -0.038 0.000 0.897 30 T CB 1.467 70.321 68.868 -0.023 0.000 1.111 30 T HN -0.314 7.823 8.240 -0.020 0.090 0.529 31 T N 3.377 117.888 114.554 -0.072 0.000 3.097 31 T HA 0.505 4.998 4.350 -0.129 -0.220 0.332 31 T C -2.545 172.106 174.700 -0.082 0.000 1.269 31 T CA 0.338 62.383 62.100 -0.091 0.000 1.076 31 T CB 3.942 72.770 68.868 -0.067 0.000 1.209 31 T HN -0.462 7.623 8.240 -0.053 0.124 0.474 32 V N 3.606 123.456 119.914 -0.106 0.000 2.638 32 V HA 0.233 4.326 4.120 -0.045 0.000 0.306 32 V C -2.408 173.650 176.094 -0.059 0.000 1.052 32 V CA -0.908 61.349 62.300 -0.072 0.000 0.885 32 V CB 3.695 35.474 31.823 -0.072 0.000 0.999 32 V HN 0.418 8.521 8.190 -0.146 0.000 0.424 33 Q N 5.460 125.242 119.800 -0.030 0.000 2.274 33 Q HA 0.293 4.618 4.340 -0.025 0.000 0.256 33 Q C -1.168 174.841 176.000 0.015 0.000 0.927 33 Q CA -0.879 54.912 55.803 -0.020 0.000 0.939 33 Q CB 1.854 30.573 28.738 -0.031 0.000 1.201 33 Q HN 0.283 8.539 8.270 -0.023 0.000 0.426 34 V N 8.444 128.391 119.914 0.055 0.000 2.417 34 V HA 0.272 4.466 4.120 0.124 0.000 0.291 34 V C -1.272 174.922 176.094 0.166 0.000 1.024 34 V CA -1.153 61.236 62.300 0.149 0.000 0.861 34 V CB 1.822 33.779 31.823 0.223 0.000 0.985 34 V HN 0.925 9.143 8.190 0.047 0.000 0.436 35 T N 7.783 122.418 114.554 0.135 0.000 2.908 35 T HA 0.586 4.892 4.350 -0.280 -0.124 0.290 35 T C -1.290 173.531 174.700 0.201 0.000 1.034 35 T CA -0.957 61.115 62.100 -0.046 0.000 1.010 35 T CB 2.815 71.556 68.868 -0.211 0.000 1.068 35 T HN 0.261 8.589 8.240 0.147 0.000 0.481 36 W N 1.047 122.299 121.300 -0.080 0.000 2.937 36 W HA 0.505 5.437 4.660 0.252 -0.121 0.360 36 W C -2.984 173.534 176.519 -0.002 0.000 1.215 36 W CA -0.914 56.451 57.345 0.034 0.000 1.183 36 W CB 2.052 31.497 29.460 -0.026 0.000 1.458 36 W HN 0.037 7.848 8.180 -0.616 0.000 0.574 37 T N -0.411 114.345 114.554 0.337 0.000 2.894 37 T HA 0.289 4.654 4.350 0.026 0.000 0.309 37 T C -2.188 172.656 174.700 0.240 0.000 1.208 37 T CA -1.607 60.603 62.100 0.184 0.000 1.016 37 T CB 2.597 71.571 68.868 0.176 0.000 1.192 37 T HN -0.068 8.454 8.240 0.471 0.000 0.491 38 V N 2.804 122.825 119.914 0.178 0.000 2.709 38 V HA 0.659 4.875 4.120 0.161 0.000 0.308 38 V C -1.313 174.845 176.094 0.107 0.000 1.062 38 V CA -2.476 59.923 62.300 0.166 0.000 0.901 38 V CB 4.052 36.006 31.823 0.218 0.000 1.003 38 V HN -0.021 8.244 8.190 0.125 0.000 0.425 39 D N 5.366 125.819 120.400 0.087 0.000 2.091 39 D HA -0.153 4.521 4.640 0.055 0.000 0.199 39 D C 0.751 177.085 176.300 0.058 0.000 0.980 39 D CA 2.141 56.178 54.000 0.062 0.000 0.831 39 D CB 0.690 41.522 40.800 0.052 0.000 0.987 39 D HN 0.348 8.773 8.370 0.092 0.000 0.460 40 R N -0.166 120.372 120.500 0.064 0.000 2.346 40 R HA 0.163 4.531 4.340 0.046 0.000 0.309 40 R C -1.429 174.904 176.300 0.055 0.000 1.119 40 R CA -1.021 55.113 56.100 0.056 0.000 1.112 40 R CB -0.195 30.140 30.300 0.058 0.000 1.132 40 R HN -0.287 8.027 8.270 0.073 0.000 0.538 41 Q N 4.923 124.750 119.800 0.045 0.000 2.262 41 Q HA -0.026 4.352 4.340 0.063 0.000 0.272 41 Q C -1.336 174.639 176.000 -0.041 0.000 1.076 41 Q CA -1.288 54.533 55.803 0.030 0.000 0.905 41 Q CB 0.688 29.448 28.738 0.036 0.000 1.182 41 Q HN 0.060 8.356 8.270 0.043 0.000 0.390 42 P HA 0.093 4.397 4.420 -0.194 0.000 0.271 42 P C -1.165 175.900 177.300 -0.391 0.000 1.216 42 P CA -0.241 62.629 63.100 -0.384 0.000 0.771 42 P CB 0.659 31.841 31.700 -0.863 0.000 0.864 43 Q N 0.651 120.303 119.800 -0.247 0.000 2.250 43 Q HA -0.060 4.212 4.340 -0.114 0.000 0.200 43 Q C 1.275 177.186 176.000 -0.149 0.000 0.941 43 Q CA 1.828 57.558 55.803 -0.121 0.000 0.872 43 Q CB 0.440 29.183 28.738 0.008 0.000 0.965 43 Q HN 0.337 8.546 8.270 -0.102 0.000 0.480 44 F N -3.659 116.182 119.950 -0.181 0.000 2.163 44 F HA -0.101 4.248 4.527 -0.297 0.000 0.297 44 F C -0.041 175.607 175.800 -0.253 0.000 1.094 44 F CA -0.308 57.454 58.000 -0.397 0.000 1.290 44 F CB -0.838 37.731 39.000 -0.717 0.000 1.017 44 F HN -0.642 7.583 8.300 -0.124 0.000 0.483 45 I N -0.539 119.500 120.570 -0.886 0.000 3.173 45 I HA -0.468 3.613 4.170 -0.149 0.000 0.323 45 I C -0.353 175.702 176.117 -0.104 0.000 1.194 45 I CA 1.436 62.476 61.300 -0.433 0.000 1.464 45 I CB 0.609 38.195 38.000 -0.691 0.000 1.295 45 I HN -0.618 6.396 8.210 -1.994 0.000 0.556 46 Q N 4.920 124.625 119.800 -0.159 0.000 2.378 46 Q HA 0.154 4.460 4.340 -0.056 0.000 0.229 46 Q C -0.186 175.599 176.000 -0.358 0.000 0.882 46 Q CA -0.032 55.652 55.803 -0.198 0.000 0.936 46 Q CB 2.516 31.119 28.738 -0.224 0.000 1.092 46 Q HN 0.073 8.162 8.270 -0.302 0.000 0.535 47 G N -4.032 104.350 108.800 -0.696 0.000 2.485 47 G HA2 0.142 3.963 3.960 -0.232 0.000 0.182 47 G HA3 0.142 3.892 3.960 -0.351 0.000 0.182 47 G C -3.056 171.371 174.900 -0.789 0.000 1.172 47 G CA 0.752 45.538 45.100 -0.524 0.000 0.996 47 G HN -0.651 7.083 8.290 -0.927 0.000 0.496 48 Y N -1.711 118.514 120.300 -0.125 0.000 2.513 48 Y HA 0.175 4.722 4.550 -0.006 0.000 0.340 48 Y C -2.144 173.936 175.900 0.300 0.000 1.055 48 Y CA -0.236 57.898 58.100 0.056 0.000 1.020 48 Y CB 4.556 43.048 38.460 0.054 0.000 1.301 48 Y HN 0.036 8.402 8.280 0.143 0.000 0.453 49 R N 2.407 123.163 120.500 0.426 0.000 2.275 49 R HA 0.312 4.780 4.340 0.213 0.000 0.326 49 R C -1.695 174.648 176.300 0.072 0.000 0.973 49 R CA -1.280 54.941 56.100 0.202 0.000 0.854 49 R CB 1.807 32.116 30.300 0.016 0.000 1.156 49 R HN 0.279 8.783 8.270 0.389 0.000 0.487 50 V N 8.034 128.001 119.914 0.087 0.000 2.339 50 V HA 0.108 4.352 4.120 -0.019 -0.135 0.261 50 V C -0.766 175.452 176.094 0.206 0.000 1.058 50 V CA -0.307 62.038 62.300 0.075 0.000 0.897 50 V CB -0.460 31.415 31.823 0.088 0.000 1.052 50 V HN -0.185 8.089 8.190 0.139 0.000 0.480 51 M N 9.420 129.116 119.600 0.159 0.000 2.180 51 M HA 0.296 5.140 4.480 0.248 -0.216 0.358 51 M C -1.282 175.331 176.300 0.521 0.000 1.233 51 M CA -0.029 55.415 55.300 0.240 0.000 1.114 51 M CB 1.251 33.834 32.600 -0.029 0.000 1.594 51 M HN -0.368 7.959 8.290 0.061 0.000 0.467 52 Y N -1.170 119.406 120.300 0.459 0.000 2.588 52 Y HA 1.101 6.183 4.550 0.531 -0.214 0.343 52 Y C -2.547 173.458 175.900 0.175 0.000 1.065 52 Y CA -2.690 55.642 58.100 0.386 0.000 1.038 52 Y CB 3.664 42.224 38.460 0.166 0.000 1.297 52 Y HN -0.095 8.311 8.280 0.210 0.000 0.467 53 R N -3.089 117.405 120.500 -0.010 0.000 2.765 53 R HA 0.328 4.596 4.340 -0.120 0.000 0.277 53 R C -2.309 173.961 176.300 -0.050 0.000 1.028 53 R CA -0.536 55.388 56.100 -0.294 0.000 0.860 53 R CB 2.661 32.268 30.300 -1.156 0.000 1.270 53 R HN -0.207 8.208 8.270 0.241 0.000 0.484 54 Q N -0.362 119.339 119.800 -0.164 0.000 2.368 54 Q HA 0.089 3.785 4.340 -1.074 0.000 0.237 54 Q C 0.559 176.317 176.000 -0.404 0.000 0.987 54 Q CA 0.550 56.035 55.803 -0.529 0.000 0.896 54 Q CB 1.668 30.139 28.738 -0.444 0.000 1.241 54 Q HN 0.519 8.709 8.270 -0.134 0.000 0.485 55 T N -0.481 113.845 114.554 -0.380 0.000 3.048 55 T HA 0.261 4.486 4.350 -0.209 0.000 0.254 55 T C 0.341 174.932 174.700 -0.181 0.000 0.942 55 T CA 1.471 63.435 62.100 -0.227 0.000 0.931 55 T CB 0.750 69.528 68.868 -0.149 0.000 1.220 55 T HN 0.182 8.122 8.240 -0.501 0.000 0.503 56 S N 2.413 117.986 115.700 -0.213 0.000 2.506 56 S HA 0.016 4.419 4.470 -0.110 0.000 0.230 56 S C 1.022 175.537 174.600 -0.143 0.000 1.066 56 S CA 1.208 59.319 58.200 -0.147 0.000 0.940 56 S CB 1.151 64.275 63.200 -0.126 0.000 0.818 56 S HN -0.393 7.738 8.310 -0.299 0.000 0.518 57 G N 1.051 109.736 108.800 -0.192 0.000 2.504 57 G HA2 -0.145 3.755 3.960 -0.099 0.000 0.291 57 G HA3 -0.145 3.870 3.960 -0.155 -0.148 0.291 57 G C 0.449 175.284 174.900 -0.108 0.000 1.345 57 G CA 0.001 45.018 45.100 -0.138 0.000 1.090 57 G HN -0.095 8.028 8.290 -0.279 0.000 0.591 58 L N -0.626 120.552 121.223 -0.075 0.000 2.095 58 L HA -0.029 4.275 4.340 -0.059 0.000 0.204 58 L C 1.322 178.150 176.870 -0.070 0.000 1.080 58 L CA 1.840 56.644 54.840 -0.060 0.000 0.759 58 L CB -0.610 41.427 42.059 -0.037 0.000 0.914 58 L HN 0.077 8.271 8.230 -0.061 0.000 0.439 59 Q N -3.136 116.623 119.800 -0.068 0.000 2.508 59 Q HA -0.279 4.023 4.340 -0.062 0.000 0.214 59 Q C -0.735 175.188 176.000 -0.129 0.000 0.979 59 Q CA 0.573 56.331 55.803 -0.074 0.000 0.911 59 Q CB -0.480 28.237 28.738 -0.036 0.000 0.969 59 Q HN 0.083 8.319 8.270 -0.056 0.000 0.504 60 A N -1.854 120.872 122.820 -0.155 0.000 2.586 60 A HA -0.278 3.996 4.320 -0.264 -0.113 0.231 60 A C 0.235 177.710 177.584 -0.182 0.000 1.055 60 A CA 1.086 53.003 52.037 -0.200 0.000 0.756 60 A CB -0.093 18.803 19.000 -0.172 0.000 0.988 60 A HN -0.929 6.937 8.150 -0.139 0.201 0.509 61 T N -0.898 113.511 114.554 -0.241 0.000 3.608 61 T HA -0.406 3.783 4.350 -0.269 0.000 0.368 61 T C -0.011 174.610 174.700 -0.132 0.000 0.763 61 T CA 1.662 63.649 62.100 -0.187 0.000 1.845 61 T CB -0.413 68.406 68.868 -0.082 0.000 1.816 61 T HN -0.063 7.990 8.240 -0.313 0.000 0.704 62 S N 0.510 116.113 115.700 -0.161 0.000 2.510 62 S HA 0.033 4.464 4.470 -0.065 0.000 0.230 62 S C -0.280 174.271 174.600 -0.081 0.000 1.066 62 S CA 1.270 59.412 58.200 -0.097 0.000 0.941 62 S CB 1.319 64.467 63.200 -0.086 0.000 0.829 62 S HN -0.212 7.934 8.310 -0.225 0.028 0.530 63 S N 0.453 116.074 115.700 -0.131 0.000 2.599 63 S HA 0.130 4.597 4.470 -0.004 0.000 0.269 63 S C -1.953 172.577 174.600 -0.117 0.000 1.135 63 S CA -0.034 58.123 58.200 -0.071 0.000 1.027 63 S CB 2.098 65.272 63.200 -0.043 0.000 1.129 63 S HN -0.609 7.577 8.310 -0.207 0.000 0.458 64 W N 3.226 124.476 121.300 -0.082 0.000 2.158 64 W HA -0.082 4.500 4.660 -0.130 0.000 0.339 64 W C -0.443 175.960 176.519 -0.195 0.000 1.294 64 W CA 0.363 57.634 57.345 -0.123 0.000 1.231 64 W CB 0.507 29.917 29.460 -0.083 0.000 1.143 64 W HN -0.101 8.212 8.180 0.222 0.000 0.571 65 Q N 0.574 120.354 119.800 -0.034 0.000 2.297 65 Q HA 0.277 4.532 4.340 -0.142 0.000 0.269 65 Q C -1.666 174.275 176.000 -0.099 0.000 1.051 65 Q CA -1.284 54.353 55.803 -0.276 0.000 0.869 65 Q CB 3.623 31.777 28.738 -0.973 0.000 1.346 65 Q HN 0.178 8.461 8.270 0.021 0.000 0.457 66 N N -1.089 117.602 118.700 -0.015 0.000 2.336 66 N HA 0.216 5.162 4.740 0.123 -0.132 0.290 66 N C -1.360 174.240 175.510 0.151 0.000 1.058 66 N CA -0.241 52.856 53.050 0.078 0.000 0.865 66 N CB 2.618 41.103 38.487 -0.002 0.000 1.581 66 N HN 0.189 8.553 8.380 -0.028 0.000 0.480 67 L N 4.233 125.580 121.223 0.207 0.000 2.337 67 L HA 0.375 4.814 4.340 0.165 0.000 0.269 67 L C -1.475 175.489 176.870 0.157 0.000 1.018 67 L CA -1.298 53.656 54.840 0.189 0.000 0.876 67 L CB 1.988 44.173 42.059 0.210 0.000 1.236 67 L HN 0.018 8.376 8.230 0.214 0.000 0.436 68 D N 6.239 126.714 120.400 0.126 0.000 2.349 68 D HA -0.034 4.888 4.640 0.240 -0.138 0.266 68 D C 0.170 176.586 176.300 0.194 0.000 1.293 68 D CA -0.130 53.974 54.000 0.173 0.000 0.926 68 D CB -0.479 40.390 40.800 0.114 0.000 1.090 68 D HN 0.228 8.654 8.370 0.094 0.000 0.502 69 A N 5.957 128.927 122.820 0.249 0.000 1.933 69 A HA -0.288 4.142 4.320 0.184 0.000 0.218 69 A C 0.488 178.172 177.584 0.166 0.000 1.175 69 A CA 1.671 53.841 52.037 0.222 0.000 0.628 69 A CB 0.510 19.699 19.000 0.316 0.000 0.814 69 A HN 0.220 8.558 8.150 0.312 0.000 0.444 70 K N -6.808 113.691 120.400 0.165 0.000 3.129 70 K HA -0.370 4.002 4.320 0.088 0.000 0.273 70 K C -1.930 174.711 176.600 0.069 0.000 1.123 70 K CA 1.011 57.358 56.287 0.100 0.000 0.800 70 K CB -2.553 29.999 32.500 0.086 0.000 1.238 70 K HN 0.282 8.650 8.250 0.218 0.012 0.492 71 V N -3.502 116.467 119.914 0.091 0.000 2.663 71 V HA 0.285 4.434 4.120 0.048 0.000 0.286 71 V C -1.192 174.983 176.094 0.136 0.000 1.085 71 V CA -2.221 60.130 62.300 0.085 0.000 0.916 71 V CB 2.542 34.415 31.823 0.083 0.000 1.039 71 V HN -0.559 7.686 8.190 0.130 0.024 0.453 72 P HA -0.004 4.494 4.420 0.130 0.000 0.239 72 P C -0.498 176.898 177.300 0.159 0.000 1.184 72 P CA 1.586 64.743 63.100 0.094 0.000 0.760 72 P CB 0.003 31.686 31.700 -0.029 0.000 0.884 73 T N -8.404 106.214 114.554 0.107 0.000 3.010 73 T HA 0.088 4.468 4.350 0.050 0.000 0.257 73 T C -0.593 174.109 174.700 0.003 0.000 1.020 73 T CA -1.411 60.718 62.100 0.048 0.000 0.938 73 T CB 0.086 68.962 68.868 0.014 0.000 1.049 73 T HN -0.224 7.963 8.240 0.094 0.109 0.522 74 E N 2.699 122.925 120.200 0.044 0.000 1.993 74 E HA 0.088 4.361 4.350 -0.129 0.000 0.271 74 E C -0.590 175.879 176.600 -0.219 0.000 1.008 74 E CA -0.458 55.909 56.400 -0.055 0.000 0.814 74 E CB -0.243 29.476 29.700 0.032 0.000 1.098 74 E HN -0.626 7.647 8.360 0.134 0.167 0.407 75 R N 1.987 122.133 120.500 -0.589 0.000 2.423 75 R HA 0.042 3.489 4.340 -1.488 0.000 0.248 75 R C -1.261 173.587 176.300 -2.420 0.000 1.019 75 R CA -0.438 54.760 56.100 -1.504 0.000 1.119 75 R CB 0.268 29.929 30.300 -1.065 0.000 1.176 75 R HN -0.185 7.819 8.270 -0.443 0.000 0.526 76 S N -4.331 110.557 115.700 -1.354 0.000 2.603 76 S HA 0.684 4.750 4.470 -0.946 -0.164 0.274 76 S C -1.784 172.724 174.600 -0.153 0.000 1.168 76 S CA -1.307 56.431 58.200 -0.770 0.000 0.963 76 S CB 2.799 65.724 63.200 -0.458 0.000 1.078 76 S HN -0.832 6.900 8.310 -0.767 0.117 0.477 77 A N 5.169 128.102 122.820 0.189 0.000 2.356 77 A HA 0.563 4.953 4.320 0.117 0.000 0.323 77 A C -2.255 175.375 177.584 0.076 0.000 1.119 77 A CA -1.468 50.681 52.037 0.186 0.000 0.790 77 A CB 3.184 22.363 19.000 0.299 0.000 1.273 77 A HN 0.458 8.834 8.150 0.376 0.000 0.452 78 V N 1.091 121.016 119.914 0.017 0.000 2.378 78 V HA 0.449 4.700 4.120 -0.043 -0.156 0.288 78 V C -0.536 175.498 176.094 -0.100 0.000 1.016 78 V CA -1.305 60.971 62.300 -0.040 0.000 0.840 78 V CB 1.298 33.097 31.823 -0.040 0.000 0.994 78 V HN 0.187 8.395 8.190 0.029 0.000 0.431 79 L N 8.368 129.476 121.223 -0.192 0.000 2.261 79 L HA 0.212 4.341 4.340 -0.352 0.000 0.289 79 L C -0.709 175.990 176.870 -0.285 0.000 1.059 79 L CA -0.712 53.904 54.840 -0.373 0.000 0.816 79 L CB -0.857 40.776 42.059 -0.711 0.000 1.191 79 L HN 0.134 8.265 8.230 -0.165 0.000 0.431 80 V N -0.422 119.373 119.914 -0.199 0.000 3.336 80 V HA 0.516 4.683 4.120 -0.126 -0.123 0.314 80 V C -0.152 175.877 176.094 -0.109 0.000 1.088 80 V CA -2.374 59.851 62.300 -0.126 0.000 1.033 80 V CB 1.913 33.697 31.823 -0.066 0.000 1.181 80 V HN -0.215 7.870 8.190 -0.174 0.000 0.449 81 N N -3.226 115.435 118.700 -0.065 0.000 2.727 81 N HA -0.405 4.321 4.740 -0.023 0.000 0.251 81 N C -1.381 174.095 175.510 -0.057 0.000 1.040 81 N CA 0.646 53.675 53.050 -0.034 0.000 0.712 81 N CB -1.757 36.733 38.487 0.005 0.000 0.912 81 N HN 0.036 8.382 8.380 -0.057 0.000 0.545 82 L N -2.216 118.940 121.223 -0.112 0.000 2.331 82 L HA 0.223 4.418 4.340 -0.242 0.000 0.275 82 L C -0.062 176.779 176.870 -0.048 0.000 1.022 82 L CA -1.524 53.196 54.840 -0.200 0.000 0.812 82 L CB 1.662 43.508 42.059 -0.355 0.000 1.257 82 L HN -0.645 7.525 8.230 -0.100 0.000 0.435 83 K N 2.504 122.952 120.400 0.080 0.000 2.295 83 K HA -0.080 4.302 4.320 0.103 0.000 0.270 83 K C -1.523 175.180 176.600 0.171 0.000 1.011 83 K CA -0.052 56.342 56.287 0.178 0.000 0.953 83 K CB 1.237 33.903 32.500 0.276 0.000 0.956 83 K HN -0.178 8.117 8.250 0.076 0.000 0.477 84 K N 0.680 121.141 120.400 0.102 0.000 2.183 84 K HA -0.028 4.427 4.320 0.084 -0.085 0.274 84 K C 0.198 176.840 176.600 0.070 0.000 1.009 84 K CA -0.474 55.859 56.287 0.077 0.000 0.888 84 K CB 0.467 32.993 32.500 0.043 0.000 1.078 84 K HN -0.079 8.219 8.250 0.080 0.000 0.459 85 G N 5.300 114.139 108.800 0.065 0.000 2.341 85 G HA2 -0.466 3.608 3.960 0.036 0.000 0.278 85 G HA3 -0.466 3.511 3.960 0.029 0.000 0.278 85 G C -2.049 172.868 174.900 0.028 0.000 1.111 85 G CA 0.378 45.502 45.100 0.040 0.000 0.982 85 G HN 0.698 8.934 8.290 0.072 0.098 0.502 86 V N -1.472 118.467 119.914 0.042 0.000 3.036 86 V HA 0.263 4.346 4.120 -0.062 0.000 0.288 86 V C -1.879 174.180 176.094 -0.058 0.000 1.407 86 V CA -1.254 61.019 62.300 -0.045 0.000 0.983 86 V CB 2.746 34.499 31.823 -0.117 0.000 1.128 86 V HN -0.468 7.773 8.190 0.085 0.000 0.439 87 T N 9.276 123.750 114.554 -0.133 0.000 2.918 87 T HA 0.258 4.853 4.350 0.030 -0.227 0.302 87 T C -1.143 173.410 174.700 -0.244 0.000 1.045 87 T CA 0.817 62.866 62.100 -0.085 0.000 1.114 87 T CB 0.556 69.387 68.868 -0.061 0.000 0.965 87 T HN 0.083 8.239 8.240 -0.140 0.000 0.540 88 Y N 3.104 123.418 120.300 0.023 0.000 2.354 88 Y HA 0.276 4.948 4.550 -0.003 -0.123 0.330 88 Y C -1.508 174.433 175.900 0.068 0.000 1.011 88 Y CA -0.969 57.151 58.100 0.033 0.000 1.099 88 Y CB 3.850 42.347 38.460 0.060 0.000 1.179 88 Y HN 0.720 8.991 8.280 0.174 0.113 0.442 89 E N 4.993 125.312 120.200 0.199 0.000 2.229 89 E HA 0.377 5.012 4.350 0.209 -0.160 0.283 89 E C -1.540 175.286 176.600 0.376 0.000 1.030 89 E CA -0.679 55.867 56.400 0.243 0.000 0.836 89 E CB 1.812 31.655 29.700 0.238 0.000 1.068 89 E HN 0.033 8.450 8.360 0.095 0.000 0.401 90 I N 5.767 126.527 120.570 0.315 0.000 2.730 90 I HA 0.820 5.456 4.170 0.445 -0.199 0.298 90 I C -2.112 174.125 176.117 0.199 0.000 1.089 90 I CA -1.584 59.905 61.300 0.315 0.000 1.041 90 I CB 4.247 42.395 38.000 0.247 0.000 1.235 90 I HN 0.555 8.911 8.210 0.243 0.000 0.423 91 K N 2.983 123.466 120.400 0.138 0.000 2.525 91 K HA 0.553 4.897 4.320 0.041 0.000 0.254 91 K C -2.465 174.100 176.600 -0.058 0.000 0.934 91 K CA -1.740 54.566 56.287 0.031 0.000 0.802 91 K CB 3.289 35.787 32.500 -0.004 0.000 1.295 91 K HN 0.252 8.607 8.250 0.174 0.000 0.433 92 V N 3.445 123.268 119.914 -0.151 0.000 2.465 92 V HA 0.070 3.965 4.120 -0.374 0.000 0.279 92 V C -1.443 174.492 176.094 -0.264 0.000 1.045 92 V CA -0.522 61.547 62.300 -0.385 0.000 0.938 92 V CB 1.070 32.383 31.823 -0.850 0.000 0.986 92 V HN 0.029 8.159 8.190 -0.099 0.000 0.467 93 R N 4.342 124.738 120.500 -0.173 0.000 2.535 93 R HA 0.628 4.958 4.340 -0.018 0.000 0.274 93 R C -2.983 173.381 176.300 0.107 0.000 1.090 93 R CA -2.858 53.230 56.100 -0.020 0.000 0.930 93 R CB 1.792 32.083 30.300 -0.015 0.000 1.223 93 R HN -0.198 7.961 8.270 -0.185 0.000 0.441 94 P HA 0.198 4.368 4.420 -0.417 0.000 0.273 94 P C -1.700 175.615 177.300 0.025 0.000 1.250 94 P CA -0.659 62.380 63.100 -0.102 0.000 0.793 94 P CB 0.911 32.541 31.700 -0.117 0.000 1.011 95 Y N -5.726 114.455 120.300 -0.198 0.000 2.457 95 Y HA 0.072 4.662 4.550 -0.050 -0.070 0.322 95 Y C -2.322 173.501 175.900 -0.128 0.000 1.218 95 Y CA -0.642 57.378 58.100 -0.133 0.000 1.116 95 Y CB 1.115 39.484 38.460 -0.151 0.000 1.335 95 Y HN -0.604 7.343 8.280 -0.555 0.000 0.452 96 F N 4.851 124.643 119.950 -0.263 0.000 2.304 96 F HA 0.108 4.553 4.527 -0.291 -0.093 0.267 96 F C -1.310 174.386 175.800 -0.174 0.000 1.062 96 F CA 0.160 58.006 58.000 -0.257 0.000 1.112 96 F CB 2.147 41.132 39.000 -0.025 0.000 1.118 96 F HN -0.128 8.067 8.300 -0.175 0.000 0.575 97 N N -1.647 116.666 118.700 -0.645 0.000 2.652 97 N HA -0.011 4.457 4.740 -0.453 0.000 0.226 97 N C 0.611 175.929 175.510 -0.320 0.000 1.023 97 N CA 1.387 54.133 53.050 -0.507 0.000 1.126 97 N CB 0.533 38.767 38.487 -0.423 0.000 1.476 97 N HN -0.413 7.368 8.380 -0.997 0.000 0.537 98 E N -0.629 119.346 120.200 -0.374 0.000 2.288 98 E HA 0.052 4.284 4.350 -0.198 0.000 0.200 98 E C -0.256 176.262 176.600 -0.136 0.000 0.880 98 E CA 0.665 56.958 56.400 -0.178 0.000 0.971 98 E CB 0.343 30.040 29.700 -0.005 0.000 0.954 98 E HN 0.021 8.056 8.360 -0.542 0.000 0.489 99 F N -1.096 118.904 119.950 0.082 0.000 2.532 99 F HA 0.054 4.604 4.527 0.038 0.000 0.323 99 F C -1.295 174.585 175.800 0.133 0.000 1.234 99 F CA -0.828 57.223 58.000 0.085 0.000 1.323 99 F CB 0.177 39.235 39.000 0.097 0.000 1.183 99 F HN -0.718 7.468 8.300 -0.190 0.000 0.589 100 Q N -2.171 117.799 119.800 0.283 0.000 2.275 100 Q HA 0.150 4.737 4.340 0.247 -0.100 0.258 100 Q C -0.903 175.217 176.000 0.200 0.000 0.960 100 Q CA -1.799 54.129 55.803 0.209 0.000 0.801 100 Q CB 1.859 30.652 28.738 0.092 0.000 1.302 100 Q HN -0.025 8.426 8.270 0.301 0.000 0.433 101 G N 2.350 111.280 108.800 0.216 0.000 2.855 101 G HA2 -0.270 3.798 3.960 0.180 0.000 0.248 101 G HA3 -0.270 3.784 3.960 0.157 0.000 0.248 101 G C -0.522 174.435 174.900 0.095 0.000 1.243 101 G CA -0.272 44.926 45.100 0.164 0.000 0.881 101 G HN -0.211 8.147 8.290 0.239 0.076 0.598 102 M N -1.289 118.355 119.600 0.072 0.000 2.245 102 M HA -0.221 4.276 4.480 0.028 0.000 0.335 102 M C -0.216 176.097 176.300 0.022 0.000 1.155 102 M CA 1.364 56.688 55.300 0.038 0.000 1.055 102 M CB 0.157 32.778 32.600 0.035 0.000 1.670 102 M HN 0.133 8.473 8.290 0.082 0.000 0.447 103 D N -0.475 119.921 120.400 -0.006 0.000 2.304 103 D HA 0.075 4.696 4.640 -0.032 0.000 0.247 103 D C -0.100 176.190 176.300 -0.018 0.000 1.089 103 D CA -0.845 53.138 54.000 -0.029 0.000 0.910 103 D CB 0.944 41.706 40.800 -0.064 0.000 1.199 103 D HN -0.124 8.239 8.370 -0.011 0.000 0.426 104 S N 1.176 116.861 115.700 -0.026 0.000 2.624 104 S HA -0.060 4.414 4.470 0.007 0.000 0.263 104 S C 0.768 175.372 174.600 0.008 0.000 1.287 104 S CA -0.219 57.979 58.200 -0.004 0.000 0.990 104 S CB 1.937 65.134 63.200 -0.006 0.000 0.950 104 S HN -0.025 8.255 8.310 -0.050 0.000 0.561 105 E N 2.500 122.713 120.200 0.021 0.000 2.406 105 E HA -0.196 4.169 4.350 0.025 0.000 0.247 105 E C -0.210 176.419 176.600 0.047 0.000 1.160 105 E CA 0.665 57.083 56.400 0.030 0.000 0.950 105 E CB -0.624 29.093 29.700 0.029 0.000 0.993 105 E HN 0.412 8.785 8.360 0.023 0.000 0.472 106 S N 5.322 121.053 115.700 0.052 0.000 2.673 106 S HA -0.266 4.427 4.470 0.091 -0.168 0.308 106 S C 0.061 174.720 174.600 0.098 0.000 1.246 106 S CA 0.856 59.109 58.200 0.088 0.000 1.077 106 S CB 0.279 63.546 63.200 0.112 0.000 0.814 106 S HN 0.005 8.338 8.310 0.039 0.000 0.503 107 K N 6.625 127.093 120.400 0.113 0.000 2.206 107 K HA 0.285 4.659 4.320 0.090 0.000 0.264 107 K C -0.442 176.232 176.600 0.123 0.000 0.967 107 K CA -2.111 54.240 56.287 0.106 0.000 0.844 107 K CB 2.591 35.153 32.500 0.103 0.000 1.099 107 K HN 0.557 8.881 8.250 0.123 0.000 0.441 108 T N 1.917 116.533 114.554 0.103 0.000 2.771 108 T HA 0.187 4.792 4.350 0.130 -0.176 0.291 108 T C -0.636 174.123 174.700 0.099 0.000 0.954 108 T CA -0.686 61.477 62.100 0.103 0.000 1.045 108 T CB 0.547 69.458 68.868 0.071 0.000 0.917 108 T HN 0.341 8.632 8.240 0.086 0.000 0.484 109 V N 5.189 125.180 119.914 0.127 0.000 2.398 109 V HA 0.225 4.400 4.120 0.091 0.000 0.286 109 V C -1.797 174.370 176.094 0.122 0.000 1.026 109 V CA -1.790 60.581 62.300 0.117 0.000 0.868 109 V CB 3.336 35.233 31.823 0.122 0.000 0.982 109 V HN 0.956 9.123 8.190 0.163 0.121 0.443 110 R N 9.246 129.797 120.500 0.085 0.000 2.230 110 R HA 0.195 4.581 4.340 0.077 0.000 0.337 110 R C -0.864 175.482 176.300 0.077 0.000 1.063 110 R CA -1.253 54.890 56.100 0.072 0.000 0.935 110 R CB 0.293 30.619 30.300 0.043 0.000 1.121 110 R HN 0.517 8.830 8.270 0.071 0.000 0.486 111 T N 6.238 120.858 114.554 0.109 0.000 2.775 111 T HA 0.098 4.488 4.350 0.067 0.000 0.287 111 T C 0.214 174.951 174.700 0.061 0.000 0.909 111 T CA -0.848 61.306 62.100 0.090 0.000 1.081 111 T CB -0.009 68.936 68.868 0.128 0.000 0.891 111 T HN 0.050 8.380 8.240 0.151 0.000 0.544 112 T N 6.142 120.720 114.554 0.041 0.000 2.701 112 T HA -0.296 4.070 4.350 0.028 0.000 0.354 112 T C 0.983 175.701 174.700 0.029 0.000 1.085 112 T CA 0.369 62.487 62.100 0.029 0.000 1.094 112 T CB 1.111 69.992 68.868 0.021 0.000 1.010 112 T HN 0.219 8.482 8.240 0.038 0.000 0.548 113 E N 0.404 120.617 120.200 0.021 0.000 2.162 113 E HA -0.068 4.297 4.350 0.024 0.000 0.193 113 E C -0.024 176.585 176.600 0.015 0.000 0.953 113 E CA 1.366 57.777 56.400 0.019 0.000 0.849 113 E CB 0.603 30.312 29.700 0.015 0.000 0.810 113 E HN 0.146 8.517 8.360 0.018 0.000 0.470 114 E N 0.858 121.065 120.200 0.012 0.000 2.194 114 E HA 0.034 4.389 4.350 0.008 0.000 0.284 114 E C -0.511 176.094 176.600 0.008 0.000 1.035 114 E CA -0.563 55.843 56.400 0.009 0.000 0.836 114 E CB 0.118 29.822 29.700 0.007 0.000 1.070 114 E HN -0.525 7.842 8.360 0.012 0.000 0.401 115 S N 4.766 120.470 115.700 0.007 0.000 2.533 115 S HA -0.017 4.456 4.470 0.005 0.000 0.282 115 S C 0.509 175.111 174.600 0.003 0.000 1.304 115 S CA 0.692 58.895 58.200 0.004 0.000 1.063 115 S CB 0.586 63.787 63.200 0.003 0.000 0.881 115 S HN 0.190 8.504 8.310 0.006 0.000 0.493 116 G N 3.217 112.018 108.800 0.002 0.000 2.537 116 G HA2 0.334 4.295 3.960 0.001 0.000 0.297 116 G HA3 0.334 4.294 3.960 0.001 0.000 0.297 116 G C -2.024 172.875 174.900 -0.001 0.000 1.310 116 G CA -1.666 43.434 45.100 0.001 0.000 1.027 116 G HN -0.035 8.256 8.290 0.002 0.000 0.505 117 P HA -0.001 4.417 4.420 -0.003 0.000 0.266 117 P C -1.416 175.881 177.300 -0.005 0.000 1.419 117 P CA -0.091 63.007 63.100 -0.003 0.000 1.112 117 P CB -0.790 30.908 31.700 -0.003 0.000 1.438 118 S N 3.691 119.387 115.700 -0.006 0.000 2.549 118 S HA 0.230 4.694 4.470 -0.009 0.000 0.297 118 S C -0.862 173.733 174.600 -0.009 0.000 1.115 118 S CA -0.598 57.597 58.200 -0.008 0.000 1.059 118 S CB 1.215 64.410 63.200 -0.009 0.000 1.046 118 S HN -0.145 8.162 8.310 -0.005 0.000 0.506 119 S N 4.549 120.243 115.700 -0.011 0.000 2.619 119 S HA 0.267 4.731 4.470 -0.009 0.000 0.280 119 S C -0.499 174.093 174.600 -0.013 0.000 1.150 119 S CA 0.034 58.227 58.200 -0.011 0.000 0.978 119 S CB 0.792 63.986 63.200 -0.010 0.000 1.041 119 S HN 0.264 8.567 8.310 -0.012 0.000 0.485 120 G N 0.000 108.793 108.800 -0.012 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 120 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 120 G HN 0.000 8.284 8.290 -0.011 0.000 0.925