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 1tof_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSVIVIDSK AAWDAQLAKG KEEHKPIVVD FTATWCGPCK MIAPLFETLS DATA SEQUENCE NDYAGKVIFL KVDVDAVAAV AEAAGITAMP TFHVYKDGVK ADDLVGASQD DATA SEQUENCE KLKALVAKHA AA 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 3.946 3.960 -0.023 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 G N 1.603 110.412 108.800 0.015 0.000 2.726 2 G HA2 -0.151 3.971 3.960 0.066 0.000 0.283 2 G HA3 -0.151 3.918 3.960 0.065 -0.070 0.283 2 G C -0.128 174.793 174.900 0.035 0.000 0.689 2 G CA -0.126 45.002 45.100 0.048 0.000 2.087 2 G HN 0.190 8.384 8.290 0.015 0.105 0.546 3 S N 6.616 122.329 115.700 0.021 0.000 4.051 3 S HA -0.102 4.372 4.470 0.006 0.000 0.215 3 S C 0.530 175.154 174.600 0.041 0.000 1.289 3 S CA -0.294 57.915 58.200 0.014 0.000 0.907 3 S CB -1.214 61.981 63.200 -0.008 0.000 1.603 3 S HN 0.178 8.444 8.310 0.005 0.047 0.453 4 V N 0.658 120.591 119.914 0.032 0.000 3.387 4 V HA 0.051 4.366 4.120 0.081 -0.146 0.353 4 V C -0.796 175.298 176.094 0.001 0.000 1.193 4 V CA -0.717 61.590 62.300 0.011 0.000 1.379 4 V CB -2.176 29.595 31.823 -0.087 0.000 1.157 4 V HN 0.216 8.357 8.190 0.016 0.059 0.431 5 I N -6.176 114.412 120.570 0.030 0.000 3.076 5 I HA 0.333 4.514 4.170 0.018 0.000 0.313 5 I C -1.385 174.766 176.117 0.057 0.000 1.053 5 I CA -1.939 59.379 61.300 0.030 0.000 1.048 5 I CB 2.472 40.483 38.000 0.018 0.000 1.264 5 I HN -0.405 7.708 8.210 0.041 0.121 0.498 6 V N 2.124 122.066 119.914 0.046 0.000 2.567 6 V HA 0.478 4.801 4.120 0.062 -0.166 0.289 6 V C -1.250 174.864 176.094 0.033 0.000 1.049 6 V CA -1.864 60.463 62.300 0.045 0.000 0.969 6 V CB 1.359 33.203 31.823 0.034 0.000 0.995 6 V HN -0.056 8.152 8.190 0.031 0.000 0.471 7 I N 6.929 127.516 120.570 0.029 0.000 3.006 7 I HA 0.347 4.534 4.170 0.027 0.000 0.306 7 I C -2.275 173.855 176.117 0.021 0.000 1.250 7 I CA -1.527 59.792 61.300 0.032 0.000 0.996 7 I CB 4.420 42.452 38.000 0.053 0.000 1.261 7 I HN 0.768 8.992 8.210 0.024 0.000 0.442 8 D N 2.089 122.503 120.400 0.023 0.000 2.760 8 D HA 0.326 4.969 4.640 0.005 0.000 0.314 8 D C -1.641 174.672 176.300 0.021 0.000 1.464 8 D CA -0.773 53.236 54.000 0.014 0.000 0.797 8 D CB 0.214 41.020 40.800 0.009 0.000 1.149 8 D HN -0.002 8.385 8.370 0.028 0.000 0.455 9 S N -0.815 114.908 115.700 0.038 0.000 2.543 9 S HA 0.216 4.700 4.470 0.023 0.000 0.271 9 S C 0.624 175.271 174.600 0.078 0.000 1.148 9 S CA -1.597 56.629 58.200 0.043 0.000 0.914 9 S CB 1.555 64.781 63.200 0.044 0.000 1.096 9 S HN -0.659 7.683 8.310 0.054 0.000 0.471 10 K N 7.166 127.595 120.400 0.048 0.000 2.063 10 K HA -0.312 4.013 4.320 0.008 0.000 0.208 10 K C 1.245 177.963 176.600 0.197 0.000 1.048 10 K CA 3.007 59.336 56.287 0.070 0.000 0.928 10 K CB -1.019 31.481 32.500 -0.000 0.000 0.713 10 K HN 0.725 8.986 8.250 0.019 0.000 0.442 11 A N -1.065 121.827 122.820 0.120 0.000 1.877 11 A HA -0.235 4.150 4.320 0.109 0.000 0.216 11 A C 1.823 179.471 177.584 0.106 0.000 1.186 11 A CA 3.018 55.117 52.037 0.103 0.000 0.620 11 A CB -1.092 17.944 19.000 0.061 0.000 0.822 11 A HN -0.340 7.839 8.150 0.081 0.019 0.443 12 A N -1.396 121.486 122.820 0.103 0.000 1.930 12 A HA -0.199 4.151 4.320 0.049 0.000 0.217 12 A C 1.650 179.300 177.584 0.110 0.000 1.175 12 A CA 2.587 54.672 52.037 0.082 0.000 0.627 12 A CB -0.807 18.233 19.000 0.067 0.000 0.815 12 A HN -0.408 7.801 8.150 0.099 0.000 0.443 13 W N -0.270 121.007 121.300 -0.038 0.000 2.335 13 W HA -0.472 4.145 4.660 -0.073 0.000 0.311 13 W C 0.925 177.410 176.519 -0.057 0.000 1.213 13 W CA 3.166 60.474 57.345 -0.061 0.000 1.274 13 W CB -0.247 29.172 29.460 -0.068 0.000 1.148 13 W HN 0.370 8.659 8.180 0.301 0.072 0.498 14 D N 0.102 120.531 120.400 0.049 0.000 2.084 14 D HA -0.451 4.015 4.640 -0.290 0.000 0.194 14 D C 2.210 178.436 176.300 -0.124 0.000 0.990 14 D CA 4.153 58.101 54.000 -0.086 0.000 0.826 14 D CB -0.092 40.766 40.800 0.097 0.000 0.971 14 D HN 0.092 8.567 8.370 0.351 0.106 0.453 15 A N -0.789 122.003 122.820 -0.046 0.000 1.859 15 A HA -0.418 3.877 4.320 -0.041 0.000 0.217 15 A C 2.209 179.741 177.584 -0.087 0.000 1.198 15 A CA 3.304 55.313 52.037 -0.047 0.000 0.629 15 A CB -0.796 18.197 19.000 -0.013 0.000 0.830 15 A HN 0.149 8.198 8.150 0.011 0.107 0.446 16 Q N -1.129 118.610 119.800 -0.103 0.000 2.030 16 Q HA -0.370 3.919 4.340 -0.085 0.000 0.204 16 Q C 2.744 178.627 176.000 -0.195 0.000 0.986 16 Q CA 2.992 58.720 55.803 -0.125 0.000 0.843 16 Q CB -0.024 28.648 28.738 -0.110 0.000 0.904 16 Q HN -0.056 8.060 8.270 -0.077 0.108 0.420 17 L N -0.893 120.128 121.223 -0.335 0.000 2.034 17 L HA -0.492 3.616 4.340 -0.386 0.000 0.217 17 L C 1.073 177.813 176.870 -0.216 0.000 1.077 17 L CA 3.324 57.932 54.840 -0.386 0.000 0.769 17 L CB -0.565 41.124 42.059 -0.616 0.000 0.890 17 L HN 0.137 8.012 8.230 -0.414 0.106 0.435 18 A N -2.773 119.949 122.820 -0.163 0.000 1.832 18 A HA -0.259 4.007 4.320 -0.090 0.000 0.214 18 A C 2.256 179.796 177.584 -0.074 0.000 1.204 18 A CA 2.737 54.716 52.037 -0.097 0.000 0.606 18 A CB -0.264 18.694 19.000 -0.071 0.000 0.849 18 A HN -0.099 7.863 8.150 -0.175 0.083 0.445 19 K N -1.271 119.090 120.400 -0.066 0.000 2.281 19 K HA -0.281 4.017 4.320 -0.037 0.000 0.203 19 K C 2.852 179.422 176.600 -0.049 0.000 1.046 19 K CA 2.523 58.782 56.287 -0.047 0.000 0.938 19 K CB -0.412 32.065 32.500 -0.038 0.000 0.737 19 K HN 0.187 8.394 8.250 -0.072 0.000 0.458 20 G N -1.196 107.563 108.800 -0.069 0.000 2.462 20 G HA2 -0.268 3.841 3.960 -0.052 0.000 0.220 20 G HA3 -0.268 3.685 3.960 -0.091 -0.047 0.220 20 G C -0.325 174.544 174.900 -0.051 0.000 1.121 20 G CA 0.495 45.556 45.100 -0.067 0.000 0.758 20 G HN 0.072 8.174 8.290 -0.091 0.133 0.559 21 K N -0.820 119.552 120.400 -0.048 0.000 3.239 21 K HA -0.428 3.965 4.320 -0.027 -0.090 0.270 21 K C 0.363 176.947 176.600 -0.026 0.000 1.049 21 K CA 0.511 56.780 56.287 -0.030 0.000 0.769 21 K CB -1.674 30.813 32.500 -0.020 0.000 1.305 21 K HN -0.239 7.823 8.250 -0.056 0.154 0.469 22 E N -1.830 118.347 120.200 -0.038 0.000 2.171 22 E HA -0.430 3.895 4.350 -0.041 0.000 0.197 22 E C 1.474 178.081 176.600 0.013 0.000 0.997 22 E CA 3.033 59.414 56.400 -0.031 0.000 0.810 22 E CB -0.613 29.055 29.700 -0.054 0.000 0.738 22 E HN -0.197 8.131 8.360 -0.054 0.000 0.467 23 E N 0.188 120.404 120.200 0.026 0.000 2.330 23 E HA -0.395 3.984 4.350 0.047 0.000 0.239 23 E C 0.126 176.804 176.600 0.130 0.000 1.097 23 E CA 2.996 59.432 56.400 0.060 0.000 1.031 23 E CB -0.353 29.379 29.700 0.054 0.000 0.885 23 E HN 0.180 8.507 8.360 0.007 0.038 0.479 24 H N -1.241 117.831 119.070 0.004 0.000 2.607 24 H HA 0.293 5.073 4.556 0.014 -0.216 0.248 24 H C -2.131 173.203 175.328 0.011 0.000 1.355 24 H CA -1.203 54.852 56.048 0.010 0.000 1.524 24 H CB 0.465 30.233 29.762 0.011 0.000 1.563 24 H HN -0.348 7.982 8.280 0.104 0.012 0.509 25 K N 1.379 121.774 120.400 -0.009 0.000 2.703 25 K HA 0.413 4.631 4.320 -0.169 0.000 0.285 25 K C -3.202 173.385 176.600 -0.022 0.000 1.014 25 K CA -2.109 54.123 56.287 -0.093 0.000 0.858 25 K CB 0.990 33.422 32.500 -0.113 0.000 1.467 25 K HN -0.327 7.978 8.250 0.091 0.000 0.383 26 P HA 0.273 4.676 4.420 -0.027 0.000 0.281 26 P C -1.966 175.266 177.300 -0.113 0.000 1.286 26 P CA -0.376 62.683 63.100 -0.068 0.000 0.772 26 P CB 0.111 31.750 31.700 -0.101 0.000 0.862 27 I N 5.610 126.144 120.570 -0.061 0.000 2.278 27 I HA -0.009 4.207 4.170 -0.114 -0.114 0.296 27 I C -0.764 175.338 176.117 -0.024 0.000 1.121 27 I CA 0.026 61.286 61.300 -0.066 0.000 1.267 27 I CB -0.322 37.643 38.000 -0.059 0.000 1.447 27 I HN -0.376 7.828 8.210 -0.010 0.000 0.509 28 V N 9.163 128.997 119.914 -0.134 0.000 2.339 28 V HA 0.306 4.607 4.120 0.041 -0.156 0.261 28 V C -1.042 175.144 176.094 0.152 0.000 1.058 28 V CA -1.017 61.256 62.300 -0.045 0.000 0.897 28 V CB -0.805 30.819 31.823 -0.332 0.000 1.052 28 V HN 0.860 8.798 8.190 -0.235 0.112 0.480 29 V N 9.065 129.084 119.914 0.174 0.000 2.427 29 V HA 0.409 4.733 4.120 0.047 -0.176 0.286 29 V C -2.357 173.653 176.094 -0.141 0.000 1.034 29 V CA -2.745 59.549 62.300 -0.010 0.000 0.893 29 V CB 2.961 34.652 31.823 -0.220 0.000 0.982 29 V HN 1.027 9.364 8.190 0.245 0.000 0.452 30 D N 10.226 130.435 120.400 -0.317 0.000 2.467 30 D HA 0.254 4.135 4.640 -1.265 0.000 0.220 30 D C -1.391 174.551 176.300 -0.597 0.000 1.103 30 D CA -2.164 51.326 54.000 -0.849 0.000 0.886 30 D CB 0.258 40.360 40.800 -1.163 0.000 1.025 30 D HN 0.668 8.845 8.370 -0.137 0.111 0.514 31 F N 7.903 127.533 119.950 -0.533 0.000 2.464 31 F HA 0.268 4.764 4.527 -0.302 -0.150 0.353 31 F C -0.473 175.065 175.800 -0.437 0.000 1.191 31 F CA 0.414 58.174 58.000 -0.399 0.000 1.147 31 F CB -0.193 38.578 39.000 -0.382 0.000 1.294 31 F HN 0.871 8.987 8.300 -0.306 0.000 0.583 32 T N 3.941 118.356 114.554 -0.232 0.000 2.910 32 T HA 0.364 4.535 4.350 -0.297 0.000 0.287 32 T C -2.491 172.021 174.700 -0.314 0.000 1.050 32 T CA -2.304 59.622 62.100 -0.291 0.000 1.011 32 T CB 2.797 71.482 68.868 -0.304 0.000 1.195 32 T HN 0.604 8.730 8.240 -0.191 0.000 0.540 33 A N -0.092 122.449 122.820 -0.465 0.000 2.532 33 A HA 1.008 5.221 4.320 -0.490 -0.187 0.290 33 A C -0.304 176.888 177.584 -0.653 0.000 1.143 33 A CA -1.560 50.056 52.037 -0.701 0.000 0.728 33 A CB 3.321 21.494 19.000 -1.378 0.000 1.317 33 A HN -0.250 7.643 8.150 -0.428 0.000 0.414 34 T N -0.779 113.375 114.554 -0.666 0.000 2.623 34 T HA -0.235 3.980 4.350 -0.225 0.000 0.254 34 T C 1.614 176.142 174.700 -0.286 0.000 1.075 34 T CA 3.219 65.107 62.100 -0.353 0.000 1.177 34 T CB 0.112 68.876 68.868 -0.173 0.000 0.869 34 T HN 0.235 8.022 8.240 -0.754 0.000 0.403 35 W N 0.405 121.701 121.300 -0.005 0.000 2.331 35 W HA -0.193 4.465 4.660 -0.002 0.000 0.291 35 W C 1.026 177.542 176.519 -0.004 0.000 1.214 35 W CA 1.825 59.168 57.345 -0.005 0.000 1.228 35 W CB -2.048 27.407 29.460 -0.008 0.000 1.135 35 W HN 0.128 7.979 8.180 -0.548 0.000 0.537 36 C N -2.022 117.289 119.300 0.019 0.000 3.424 36 C HA 0.264 4.888 4.460 0.273 0.000 0.577 36 C C 1.831 176.829 174.990 0.013 0.000 1.086 36 C CA -2.690 56.377 59.018 0.081 0.000 1.153 36 C CB -2.637 25.054 27.740 -0.081 0.000 1.411 36 C HN -0.352 7.510 8.230 -0.548 0.039 0.636 37 G N 3.262 112.094 108.800 0.053 0.000 3.572 37 G HA2 -0.463 3.516 3.960 0.032 0.000 0.316 37 G HA3 -0.463 3.526 3.960 0.048 0.000 0.316 37 G C -1.381 173.526 174.900 0.011 0.000 1.312 37 G CA 3.106 48.227 45.100 0.035 0.000 1.364 37 G HN 0.712 8.982 8.290 0.106 0.083 1.234 38 P HA -0.332 4.102 4.420 0.023 0.000 0.219 38 P C 1.689 178.992 177.300 0.004 0.000 1.153 38 P CA 2.016 65.127 63.100 0.018 0.000 0.865 38 P CB -0.333 31.383 31.700 0.028 0.000 0.788 39 C N -3.735 115.547 119.300 -0.030 0.000 2.385 39 C HA -0.404 4.022 4.460 -0.057 0.000 0.275 39 C C 2.411 177.371 174.990 -0.049 0.000 1.199 39 C CA 4.434 63.409 59.018 -0.071 0.000 1.782 39 C CB -1.534 26.106 27.740 -0.167 0.000 2.068 39 C HN 0.468 8.561 8.230 -0.035 0.117 0.471 40 K N -1.281 119.095 120.400 -0.040 0.000 2.209 40 K HA -0.313 3.988 4.320 -0.031 0.000 0.204 40 K C 1.429 178.034 176.600 0.010 0.000 1.048 40 K CA 2.987 59.262 56.287 -0.020 0.000 0.940 40 K CB -0.152 32.340 32.500 -0.013 0.000 0.729 40 K HN 0.025 8.121 8.250 -0.040 0.130 0.451 41 M N -2.003 117.609 119.600 0.021 0.000 2.429 41 M HA -0.099 4.403 4.480 0.037 0.000 0.265 41 M C 1.588 177.925 176.300 0.062 0.000 1.120 41 M CA 2.087 57.410 55.300 0.038 0.000 1.173 41 M CB 0.731 33.352 32.600 0.035 0.000 1.343 41 M HN -0.214 7.911 8.290 0.014 0.173 0.464 42 I N 1.094 121.704 120.570 0.067 0.000 2.264 42 I HA -0.580 3.663 4.170 0.121 0.000 0.248 42 I C 1.596 177.807 176.117 0.157 0.000 1.111 42 I CA 4.552 65.920 61.300 0.114 0.000 1.382 42 I CB -0.602 37.467 38.000 0.116 0.000 1.060 42 I HN 0.293 8.530 8.210 0.044 0.000 0.418 43 A N 0.064 122.947 122.820 0.105 0.000 1.841 43 A HA -0.055 4.383 4.320 0.197 0.000 0.216 43 A C -0.889 176.812 177.584 0.196 0.000 1.199 43 A CA 4.437 56.563 52.037 0.147 0.000 0.621 43 A CB -2.574 16.465 19.000 0.065 0.000 0.835 43 A HN 0.411 8.592 8.150 0.051 0.000 0.445 44 P HA -0.193 4.276 4.420 0.083 0.000 0.220 44 P C 1.497 178.861 177.300 0.107 0.000 1.148 44 P CA 2.431 65.586 63.100 0.092 0.000 0.803 44 P CB -0.453 31.279 31.700 0.053 0.000 0.782 45 L N -1.535 119.767 121.223 0.133 0.000 1.970 45 L HA -0.335 4.060 4.340 0.092 0.000 0.212 45 L C 2.923 179.918 176.870 0.208 0.000 1.071 45 L CA 3.144 58.066 54.840 0.136 0.000 0.751 45 L CB -0.124 42.012 42.059 0.127 0.000 0.889 45 L HN -0.208 8.081 8.230 0.129 0.018 0.432 46 F N 0.005 120.016 119.950 0.102 0.000 2.202 46 F HA -0.460 4.151 4.527 0.141 0.000 0.301 46 F C 2.096 177.922 175.800 0.043 0.000 1.082 46 F CA 3.233 61.324 58.000 0.152 0.000 1.313 46 F CB 0.000 39.198 39.000 0.329 0.000 1.024 46 F HN 0.335 8.874 8.300 0.398 0.000 0.495 47 E N -0.132 120.150 120.200 0.138 0.000 2.160 47 E HA -0.357 3.876 4.350 -0.196 0.000 0.195 47 E C 1.894 178.384 176.600 -0.184 0.000 0.991 47 E CA 2.895 59.246 56.400 -0.082 0.000 0.810 47 E CB -0.614 29.087 29.700 0.002 0.000 0.742 47 E HN 0.387 8.706 8.360 0.262 0.197 0.466 48 T N 1.100 115.602 114.554 -0.086 0.000 2.652 48 T HA -0.336 3.957 4.350 -0.096 0.000 0.267 48 T C 1.681 176.281 174.700 -0.167 0.000 1.039 48 T CA 4.775 66.820 62.100 -0.091 0.000 1.153 48 T CB -0.583 68.275 68.868 -0.017 0.000 0.863 48 T HN -0.083 8.025 8.240 0.003 0.133 0.428 49 L N 0.787 121.914 121.223 -0.161 0.000 2.079 49 L HA -0.330 4.056 4.340 0.077 0.000 0.210 49 L C 2.355 178.750 176.870 -0.792 0.000 1.081 49 L CA 3.194 57.947 54.840 -0.144 0.000 0.752 49 L CB -0.581 41.558 42.059 0.134 0.000 0.896 49 L HN -0.649 7.534 8.230 -0.079 0.000 0.433 50 S N -0.920 113.903 115.700 -1.462 0.000 2.353 50 S HA -0.430 1.888 4.470 -3.586 0.000 0.222 50 S C 1.478 175.630 174.600 -0.747 0.000 1.035 50 S CA 3.873 60.972 58.200 -1.834 0.000 1.025 50 S CB -0.555 61.972 63.200 -1.123 0.000 0.902 50 S HN 0.325 7.935 8.310 -1.040 0.076 0.440 51 N N 0.113 118.555 118.700 -0.432 0.000 2.069 51 N HA -0.329 4.294 4.740 -0.195 0.000 0.191 51 N C 2.196 177.594 175.510 -0.186 0.000 1.031 51 N CA 2.851 55.761 53.050 -0.233 0.000 0.852 51 N CB 0.295 38.683 38.487 -0.165 0.000 1.018 51 N HN -0.145 7.875 8.380 -0.421 0.107 0.423 52 D N 0.671 120.958 120.400 -0.189 0.000 2.077 52 D HA -0.239 4.303 4.640 -0.163 0.000 0.193 52 D C 2.291 178.508 176.300 -0.138 0.000 0.989 52 D CA 3.114 57.009 54.000 -0.174 0.000 0.831 52 D CB 0.124 40.802 40.800 -0.204 0.000 0.979 52 D HN -0.052 8.188 8.370 -0.218 0.000 0.449 53 Y N 0.226 120.478 120.300 -0.080 0.000 2.971 53 Y HA -0.164 4.418 4.550 0.053 0.000 0.384 53 Y C -1.327 174.615 175.900 0.069 0.000 1.166 53 Y CA -0.805 57.336 58.100 0.068 0.000 1.973 53 Y CB -2.102 36.533 38.460 0.291 0.000 2.082 53 Y HN 0.057 8.418 8.280 0.135 0.000 0.420 54 A N -0.847 122.027 122.820 0.090 0.000 2.280 54 A HA 0.154 4.505 4.320 0.052 0.000 0.268 54 A C 0.752 178.378 177.584 0.070 0.000 1.111 54 A CA -0.427 51.640 52.037 0.050 0.000 0.814 54 A CB 1.171 20.162 19.000 -0.015 0.000 1.093 54 A HN -0.469 7.612 8.150 0.019 0.080 0.498 55 G N -0.937 107.889 108.800 0.043 0.000 4.825 55 G HA2 -0.529 3.439 3.960 0.013 0.000 0.224 55 G HA3 -0.529 3.443 3.960 0.019 0.000 0.224 55 G C 1.100 176.017 174.900 0.028 0.000 1.356 55 G CA 1.919 47.035 45.100 0.026 0.000 0.966 55 G HN 0.507 8.815 8.290 0.030 0.000 0.690 56 K N 3.469 123.894 120.400 0.042 0.000 2.029 56 K HA -0.056 4.253 4.320 -0.018 0.000 0.205 56 K C -0.275 176.335 176.600 0.017 0.000 1.042 56 K CA 1.363 57.657 56.287 0.012 0.000 0.949 56 K CB 0.895 33.398 32.500 0.006 0.000 0.740 56 K HN -0.012 8.216 8.250 0.067 0.062 0.442 57 V N -0.627 119.333 119.914 0.077 0.000 2.508 57 V HA -0.115 4.084 4.120 -0.083 -0.129 0.281 57 V C 0.189 176.320 176.094 0.063 0.000 1.041 57 V CA -0.079 62.227 62.300 0.009 0.000 1.016 57 V CB -0.088 31.755 31.823 0.033 0.000 0.984 57 V HN -0.303 7.977 8.190 0.151 0.000 0.478 58 I N 8.136 128.664 120.570 -0.070 0.000 2.307 58 I HA 0.085 4.311 4.170 0.093 0.000 0.287 58 I C -1.387 174.700 176.117 -0.049 0.000 1.054 58 I CA -0.825 60.472 61.300 -0.006 0.000 1.218 58 I CB 0.277 38.242 38.000 -0.059 0.000 1.398 58 I HN 0.750 8.869 8.210 -0.152 0.000 0.475 59 F N 7.930 127.822 119.950 -0.096 0.000 2.451 59 F HA 0.265 4.975 4.527 -0.024 -0.197 0.356 59 F C -0.321 175.502 175.800 0.038 0.000 1.178 59 F CA -1.610 56.317 58.000 -0.121 0.000 1.210 59 F CB -0.800 37.908 39.000 -0.486 0.000 1.504 59 F HN 0.389 8.951 8.300 0.436 0.000 0.598 60 L N 4.452 125.804 121.223 0.215 0.000 2.385 60 L HA 0.083 4.493 4.340 0.115 0.000 0.285 60 L C -0.310 176.663 176.870 0.171 0.000 1.125 60 L CA -0.585 54.337 54.840 0.136 0.000 0.890 60 L CB -0.857 41.221 42.059 0.032 0.000 1.251 60 L HN 0.608 8.938 8.230 0.166 0.000 0.445 61 K N 6.225 126.748 120.400 0.205 0.000 2.171 61 K HA 0.059 4.559 4.320 0.085 -0.130 0.274 61 K C -1.225 175.371 176.600 -0.007 0.000 1.110 61 K CA 0.067 56.431 56.287 0.128 0.000 0.952 61 K CB -0.522 32.092 32.500 0.190 0.000 1.309 61 K HN -0.008 8.356 8.250 0.189 0.000 0.414 62 V N 6.670 126.513 119.914 -0.119 0.000 2.406 62 V HA 0.125 4.391 4.120 -0.045 -0.173 0.272 62 V C -1.272 174.770 176.094 -0.087 0.000 1.043 62 V CA -0.133 62.099 62.300 -0.113 0.000 0.915 62 V CB 1.225 32.899 31.823 -0.248 0.000 0.988 62 V HN 0.594 8.549 8.190 -0.217 0.105 0.466 63 D N 8.634 129.000 120.400 -0.057 0.000 2.435 63 D HA 0.154 4.861 4.640 -0.122 -0.141 0.230 63 D C 1.038 177.307 176.300 -0.052 0.000 1.215 63 D CA -1.282 52.673 54.000 -0.076 0.000 0.947 63 D CB -0.222 40.544 40.800 -0.057 0.000 1.048 63 D HN 0.535 8.884 8.370 -0.034 0.000 0.512 64 V N 7.838 127.715 119.914 -0.061 0.000 2.380 64 V HA -0.503 3.621 4.120 0.008 0.000 0.251 64 V C 1.161 177.264 176.094 0.015 0.000 1.063 64 V CA 4.204 66.488 62.300 -0.026 0.000 1.055 64 V CB -0.120 31.664 31.823 -0.065 0.000 0.657 64 V HN 0.782 8.816 8.190 -0.102 0.095 0.455 65 D N -1.543 118.849 120.400 -0.013 0.000 2.158 65 D HA -0.287 4.572 4.640 0.365 0.000 0.197 65 D C 0.918 177.284 176.300 0.110 0.000 0.995 65 D CA 3.015 57.102 54.000 0.144 0.000 0.846 65 D CB 0.054 40.889 40.800 0.059 0.000 0.941 65 D HN -0.547 7.865 8.370 -0.141 -0.126 0.456 66 A N -1.725 121.120 122.820 0.041 0.000 1.884 66 A HA 0.099 4.444 4.320 0.042 0.000 0.212 66 A C 1.631 179.222 177.584 0.013 0.000 1.265 66 A CA 1.592 53.647 52.037 0.030 0.000 0.626 66 A CB 1.183 20.192 19.000 0.016 0.000 0.943 66 A HN -0.261 7.754 8.150 0.008 0.140 0.466 67 V N -0.864 119.047 119.914 -0.004 0.000 2.248 67 V HA -0.034 4.066 4.120 -0.033 0.000 0.309 67 V C -0.642 175.425 176.094 -0.045 0.000 1.722 67 V CA -1.281 60.999 62.300 -0.032 0.000 1.693 67 V CB -3.225 28.566 31.823 -0.054 0.000 1.470 67 V HN 0.112 8.299 8.190 -0.004 0.000 0.518 68 A N 4.915 127.721 122.820 -0.023 0.000 1.908 68 A HA -0.295 4.077 4.320 -0.023 -0.066 0.218 68 A C 1.163 178.704 177.584 -0.072 0.000 1.181 68 A CA 3.412 55.432 52.037 -0.028 0.000 0.627 68 A CB -0.174 18.828 19.000 0.002 0.000 0.818 68 A HN 0.168 8.225 8.150 -0.004 0.090 0.445 69 A N -1.219 121.558 122.820 -0.071 0.000 1.851 69 A HA -0.305 3.972 4.320 -0.072 0.000 0.216 69 A C 1.673 179.175 177.584 -0.136 0.000 1.195 69 A CA 2.888 54.874 52.037 -0.085 0.000 0.622 69 A CB -1.214 17.747 19.000 -0.066 0.000 0.831 69 A HN 0.435 8.553 8.150 -0.053 0.000 0.444 70 V N 0.315 120.117 119.914 -0.187 0.000 2.343 70 V HA -0.533 3.425 4.120 -0.269 0.000 0.247 70 V C 1.872 177.769 176.094 -0.329 0.000 1.051 70 V CA 3.652 65.773 62.300 -0.298 0.000 1.036 70 V CB -0.546 30.978 31.823 -0.499 0.000 0.654 70 V HN -0.152 7.939 8.190 -0.165 0.000 0.451 71 A N -0.646 121.990 122.820 -0.306 0.000 1.851 71 A HA -0.383 3.335 4.320 -1.004 0.000 0.216 71 A C 2.025 179.370 177.584 -0.399 0.000 1.195 71 A CA 3.526 55.264 52.037 -0.498 0.000 0.622 71 A CB -0.903 17.927 19.000 -0.284 0.000 0.831 71 A HN -0.006 8.023 8.150 -0.202 0.000 0.444 72 E N -0.127 119.940 120.200 -0.222 0.000 2.106 72 E HA -0.284 3.972 4.350 -0.157 0.000 0.192 72 E C 2.246 178.766 176.600 -0.134 0.000 0.984 72 E CA 2.170 58.478 56.400 -0.153 0.000 0.806 72 E CB -0.807 28.837 29.700 -0.094 0.000 0.750 72 E HN 0.197 8.451 8.360 -0.177 0.000 0.458 73 A N -0.784 121.957 122.820 -0.132 0.000 1.883 73 A HA -0.237 4.051 4.320 -0.054 0.000 0.217 73 A C 1.962 179.509 177.584 -0.062 0.000 1.186 73 A CA 2.463 54.450 52.037 -0.083 0.000 0.624 73 A CB -0.756 18.196 19.000 -0.079 0.000 0.822 73 A HN 0.157 8.217 8.150 -0.149 0.000 0.444 74 A N -2.757 119.988 122.820 -0.124 0.000 1.972 74 A HA -0.210 4.202 4.320 0.153 0.000 0.219 74 A C 0.741 178.342 177.584 0.029 0.000 1.169 74 A CA 0.812 52.843 52.037 -0.011 0.000 0.635 74 A CB 0.694 19.574 19.000 -0.200 0.000 0.810 74 A HN 0.101 8.001 8.150 -0.234 0.110 0.446 75 G N -3.804 104.931 108.800 -0.108 0.000 2.327 75 G HA2 -0.270 3.738 3.960 -0.070 0.000 0.159 75 G HA3 -0.270 3.693 3.960 0.004 0.000 0.159 75 G C -1.329 173.512 174.900 -0.099 0.000 1.056 75 G CA -0.581 44.483 45.100 -0.060 0.000 0.751 75 G HN -0.315 7.731 8.290 -0.208 0.119 0.488 76 I N 1.547 121.960 120.570 -0.261 0.000 2.474 76 I HA 0.048 4.085 4.170 -0.223 0.000 0.287 76 I C -0.271 175.765 176.117 -0.135 0.000 1.048 76 I CA -0.671 60.460 61.300 -0.282 0.000 1.383 76 I CB -0.456 37.233 38.000 -0.517 0.000 1.412 76 I HN 0.045 7.943 8.210 -0.340 0.108 0.531 77 T N 6.059 120.569 114.554 -0.073 0.000 3.422 77 T HA 0.119 4.457 4.350 -0.020 0.000 0.179 77 T C 0.152 174.854 174.700 0.003 0.000 0.946 77 T CA 0.636 62.722 62.100 -0.024 0.000 1.025 77 T CB 0.635 69.496 68.868 -0.011 0.000 1.298 77 T HN -0.076 8.122 8.240 -0.070 0.000 0.312 78 A N 4.699 127.525 122.820 0.011 0.000 2.981 78 A HA 0.185 4.532 4.320 0.044 0.000 0.280 78 A C -0.015 177.575 177.584 0.009 0.000 1.743 78 A CA -0.721 51.333 52.037 0.027 0.000 1.430 78 A CB -1.093 17.927 19.000 0.033 0.000 1.085 78 A HN -0.027 8.129 8.150 0.009 0.000 0.597 79 M N 3.453 123.049 119.600 -0.007 0.000 2.249 79 M HA 0.125 4.625 4.480 -0.101 -0.080 0.340 79 M C -1.751 174.515 176.300 -0.056 0.000 1.166 79 M CA -2.246 53.011 55.300 -0.072 0.000 1.115 79 M CB -1.237 31.288 32.600 -0.124 0.000 1.606 79 M HN -0.372 7.888 8.290 0.025 0.046 0.448 80 P HA 0.268 4.715 4.420 -0.252 -0.179 0.279 80 P C -1.535 175.674 177.300 -0.151 0.000 1.239 80 P CA -0.588 62.390 63.100 -0.203 0.000 0.789 80 P CB 1.531 33.070 31.700 -0.267 0.000 0.933 81 T N 4.388 118.793 114.554 -0.248 0.000 2.847 81 T HA 0.337 4.733 4.350 0.077 0.000 0.291 81 T C -1.389 173.213 174.700 -0.163 0.000 0.998 81 T CA 0.321 62.370 62.100 -0.085 0.000 0.967 81 T CB 2.241 71.059 68.868 -0.084 0.000 0.954 81 T HN 0.639 8.575 8.240 -0.325 0.109 0.441 82 F N 6.879 126.877 119.950 0.081 0.000 2.415 82 F HA 0.656 5.409 4.527 0.029 -0.209 0.348 82 F C -0.608 175.369 175.800 0.294 0.000 1.119 82 F CA -1.175 56.876 58.000 0.085 0.000 1.069 82 F CB 1.898 40.885 39.000 -0.021 0.000 1.124 82 F HN 1.043 9.512 8.300 0.449 0.101 0.472 83 H N 2.184 121.436 119.070 0.305 0.000 2.622 83 H HA 0.503 5.334 4.556 0.080 -0.227 0.363 83 H C -0.986 174.419 175.328 0.127 0.000 1.151 83 H CA -2.061 54.107 56.048 0.200 0.000 1.184 83 H CB 4.176 34.162 29.762 0.373 0.000 1.643 83 H HN 0.958 9.483 8.280 0.407 0.000 0.531 84 V N 2.544 122.469 119.914 0.018 0.000 2.257 84 V HA 0.228 4.521 4.120 0.006 -0.169 0.269 84 V C -1.089 174.937 176.094 -0.114 0.000 1.040 84 V CA -1.636 60.605 62.300 -0.098 0.000 0.813 84 V CB -0.840 30.739 31.823 -0.407 0.000 1.065 84 V HN 1.081 9.100 8.190 -0.118 0.100 0.457 85 Y N 7.138 127.444 120.300 0.010 0.000 2.851 85 Y HA -0.086 4.635 4.550 0.031 -0.152 0.369 85 Y C -1.273 174.614 175.900 -0.023 0.000 1.226 85 Y CA -0.890 57.222 58.100 0.021 0.000 1.949 85 Y CB -2.711 35.791 38.460 0.069 0.000 2.059 85 Y HN 0.699 9.214 8.280 0.392 0.000 0.420 86 K N 0.854 121.282 120.400 0.047 0.000 2.448 86 K HA -0.474 4.039 4.320 0.047 -0.165 0.278 86 K C 1.066 177.718 176.600 0.088 0.000 1.009 86 K CA 1.480 57.804 56.287 0.063 0.000 0.995 86 K CB 0.304 32.864 32.500 0.101 0.000 0.917 86 K HN -0.439 7.732 8.250 -0.034 0.059 0.481 87 D N 2.563 123.016 120.400 0.089 0.000 3.587 87 D HA -0.367 4.537 4.640 0.097 -0.205 0.199 87 D C -0.464 175.872 176.300 0.060 0.000 1.393 87 D CA 3.190 57.242 54.000 0.086 0.000 2.278 87 D CB -0.705 40.147 40.800 0.086 0.000 1.271 87 D HN 0.816 9.233 8.370 0.078 0.000 0.427 88 G N -2.044 106.803 108.800 0.079 0.000 4.706 88 G HA2 -0.072 3.923 3.960 0.058 0.000 0.223 88 G HA3 -0.072 3.921 3.960 0.055 0.000 0.223 88 G C -1.582 173.414 174.900 0.160 0.000 0.812 88 G CA 0.043 45.193 45.100 0.083 0.000 1.222 88 G HN 0.194 8.449 8.290 0.093 0.091 0.732 89 V N -0.053 119.975 119.914 0.190 0.000 2.924 89 V HA 0.188 4.516 4.120 0.347 0.000 0.300 89 V C -2.101 174.013 176.094 0.034 0.000 1.227 89 V CA -1.618 60.798 62.300 0.194 0.000 0.954 89 V CB 3.449 35.332 31.823 0.100 0.000 1.055 89 V HN -0.452 7.828 8.190 0.150 0.000 0.429 90 K N 7.175 127.433 120.400 -0.236 0.000 2.166 90 K HA -0.327 3.484 4.320 -1.032 -0.110 0.258 90 K C -0.339 176.076 176.600 -0.309 0.000 1.207 90 K CA 1.367 57.249 56.287 -0.676 0.000 1.227 90 K CB -1.500 30.529 32.500 -0.785 0.000 0.872 90 K HN 0.437 8.667 8.250 -0.032 0.000 0.426 91 A N 7.128 129.813 122.820 -0.225 0.000 1.984 91 A HA 0.030 4.315 4.320 -0.058 0.000 0.214 91 A C -0.545 176.975 177.584 -0.105 0.000 1.173 91 A CA 0.981 52.958 52.037 -0.100 0.000 0.673 91 A CB 0.845 19.840 19.000 -0.009 0.000 0.830 91 A HN 0.694 8.602 8.150 -0.244 0.096 0.453 92 D N -2.682 117.585 120.400 -0.222 0.000 2.599 92 D HA 0.212 4.796 4.640 -0.093 0.000 0.252 92 D C -2.577 173.610 176.300 -0.187 0.000 1.232 92 D CA -0.714 53.186 54.000 -0.167 0.000 0.819 92 D CB 2.453 43.151 40.800 -0.171 0.000 1.401 92 D HN -0.644 7.544 8.370 -0.302 0.000 0.429 93 D N -0.294 120.049 120.400 -0.095 0.000 2.583 93 D HA 0.645 5.445 4.640 0.058 -0.125 0.248 93 D C -2.178 174.161 176.300 0.065 0.000 1.209 93 D CA -0.670 53.321 54.000 -0.014 0.000 0.848 93 D CB 4.146 44.880 40.800 -0.110 0.000 1.431 93 D HN -0.035 8.303 8.370 -0.052 0.000 0.436 94 L N 0.314 121.637 121.223 0.165 0.000 2.737 94 L HA 0.507 4.904 4.340 0.095 0.000 0.261 94 L C -3.228 173.787 176.870 0.241 0.000 0.949 94 L CA -0.357 54.573 54.840 0.150 0.000 0.952 94 L CB 2.612 44.723 42.059 0.088 0.000 1.337 94 L HN 0.815 9.209 8.230 0.274 0.000 0.430 95 V N 4.452 124.469 119.914 0.170 0.000 2.837 95 V HA 0.220 4.464 4.120 0.205 0.000 0.310 95 V C -0.330 175.862 176.094 0.163 0.000 1.059 95 V CA -0.949 61.452 62.300 0.169 0.000 1.004 95 V CB 1.141 33.027 31.823 0.104 0.000 1.045 95 V HN 0.307 8.567 8.190 0.116 0.000 0.465 96 G N 2.821 111.717 108.800 0.160 0.000 2.741 96 G HA2 -0.321 3.701 3.960 0.104 0.000 0.222 96 G HA3 -0.321 3.698 3.960 0.098 0.000 0.222 96 G C -0.874 174.151 174.900 0.209 0.000 1.364 96 G CA 0.074 45.256 45.100 0.136 0.000 0.866 96 G HN 0.096 8.471 8.290 0.142 0.000 0.555 97 A N 0.987 123.892 122.820 0.140 0.000 1.835 97 A HA -0.244 4.209 4.320 0.223 0.000 0.215 97 A C 0.388 177.983 177.584 0.020 0.000 1.199 97 A CA 1.832 53.944 52.037 0.125 0.000 0.615 97 A CB 0.201 19.246 19.000 0.075 0.000 0.838 97 A HN 0.171 8.380 8.150 0.098 0.000 0.444 98 S N -2.887 112.820 115.700 0.011 0.000 3.410 98 S HA -0.282 4.186 4.470 -0.003 0.000 0.369 98 S C 0.613 175.168 174.600 -0.075 0.000 0.961 98 S CA 0.335 58.522 58.200 -0.022 0.000 1.248 98 S CB -1.034 62.162 63.200 -0.007 0.000 0.914 98 S HN -0.031 8.301 8.310 0.037 0.000 0.497 99 Q N 0.591 120.357 119.800 -0.057 0.000 2.062 99 Q HA -0.387 3.886 4.340 -0.113 0.000 0.209 99 Q C 1.920 177.895 176.000 -0.041 0.000 0.996 99 Q CA 3.103 58.871 55.803 -0.059 0.000 0.859 99 Q CB -0.533 28.200 28.738 -0.007 0.000 0.920 99 Q HN 0.571 8.812 8.270 -0.025 0.014 0.415 100 D N -1.545 118.845 120.400 -0.016 0.000 2.104 100 D HA -0.258 4.388 4.640 0.010 0.000 0.194 100 D C 2.176 178.471 176.300 -0.009 0.000 0.994 100 D CA 3.670 57.669 54.000 -0.002 0.000 0.830 100 D CB -0.316 40.487 40.800 0.006 0.000 0.959 100 D HN 0.202 8.566 8.370 -0.011 0.000 0.452 101 K N -0.429 119.957 120.400 -0.022 0.000 2.057 101 K HA -0.219 4.099 4.320 -0.003 0.000 0.207 101 K C 2.115 178.688 176.600 -0.045 0.000 1.049 101 K CA 2.267 58.542 56.287 -0.021 0.000 0.931 101 K CB -0.521 31.969 32.500 -0.017 0.000 0.714 101 K HN -0.743 7.492 8.250 -0.026 0.000 0.440 102 L N -0.479 120.675 121.223 -0.115 0.000 1.989 102 L HA -0.430 3.795 4.340 -0.192 0.000 0.211 102 L C 1.474 178.309 176.870 -0.058 0.000 1.071 102 L CA 3.489 58.217 54.840 -0.187 0.000 0.749 102 L CB -0.388 41.415 42.059 -0.426 0.000 0.890 102 L HN 0.258 8.412 8.230 -0.128 0.000 0.431 103 K N -1.528 118.867 120.400 -0.008 0.000 2.020 103 K HA -0.529 3.849 4.320 0.096 0.000 0.212 103 K C 2.133 178.764 176.600 0.051 0.000 1.050 103 K CA 3.877 60.198 56.287 0.057 0.000 0.929 103 K CB -0.389 32.151 32.500 0.068 0.000 0.714 103 K HN 0.296 8.530 8.250 -0.027 0.000 0.443 104 A N -0.270 122.570 122.820 0.034 0.000 1.892 104 A HA -0.401 3.948 4.320 0.048 0.000 0.218 104 A C 1.810 179.420 177.584 0.044 0.000 1.188 104 A CA 3.389 55.449 52.037 0.038 0.000 0.631 104 A CB -0.600 18.416 19.000 0.027 0.000 0.822 104 A HN 0.146 8.308 8.150 0.021 0.000 0.447 105 L N -2.040 119.212 121.223 0.048 0.000 2.017 105 L HA -0.416 4.039 4.340 0.191 0.000 0.208 105 L C 2.660 179.590 176.870 0.100 0.000 1.073 105 L CA 3.140 58.053 54.840 0.121 0.000 0.745 105 L CB -0.357 41.749 42.059 0.079 0.000 0.894 105 L HN 0.208 8.452 8.230 0.022 0.000 0.432 106 V N -0.285 119.613 119.914 -0.027 0.000 2.252 106 V HA -0.623 3.365 4.120 -0.219 0.000 0.249 106 V C 1.560 177.515 176.094 -0.231 0.000 1.056 106 V CA 4.758 66.938 62.300 -0.200 0.000 1.022 106 V CB -0.725 30.941 31.823 -0.262 0.000 0.641 106 V HN 0.280 8.459 8.190 -0.019 0.000 0.445 107 A N -0.737 122.036 122.820 -0.077 0.000 1.859 107 A HA -0.351 4.075 4.320 0.177 0.000 0.217 107 A C 1.948 179.558 177.584 0.042 0.000 1.198 107 A CA 3.196 55.279 52.037 0.076 0.000 0.629 107 A CB -0.911 18.178 19.000 0.149 0.000 0.830 107 A HN 0.248 8.387 8.150 -0.018 0.000 0.446 108 K N -0.952 119.457 120.400 0.013 0.000 2.001 108 K HA -0.428 3.860 4.320 -0.053 0.000 0.214 108 K C 2.231 178.754 176.600 -0.127 0.000 1.050 108 K CA 2.805 59.052 56.287 -0.066 0.000 0.934 108 K CB -0.042 32.396 32.500 -0.105 0.000 0.718 108 K HN -0.033 8.128 8.250 0.030 0.107 0.443 109 H N -3.655 115.391 119.070 -0.041 0.000 2.462 109 H HA -0.100 4.451 4.556 -0.009 0.000 0.292 109 H C 1.626 176.926 175.328 -0.047 0.000 1.049 109 H CA 2.334 58.357 56.048 -0.041 0.000 1.334 109 H CB 0.560 30.284 29.762 -0.063 0.000 1.404 109 H HN 0.010 8.375 8.280 0.141 0.000 0.544 110 A N -0.169 122.660 122.820 0.015 0.000 1.872 110 A HA -0.161 4.155 4.320 -0.007 0.000 0.214 110 A C 0.648 178.275 177.584 0.072 0.000 1.187 110 A CA 2.193 54.238 52.037 0.014 0.000 0.614 110 A CB 0.003 18.988 19.000 -0.025 0.000 0.826 110 A HN 0.204 8.138 8.150 -0.018 0.206 0.442 111 A N -1.603 121.266 122.820 0.083 0.000 3.074 111 A HA 0.033 4.402 4.320 0.082 0.000 0.251 111 A C -1.678 175.936 177.584 0.049 0.000 1.695 111 A CA -0.213 51.868 52.037 0.073 0.000 1.343 111 A CB -1.774 17.271 19.000 0.074 0.000 1.078 111 A HN -0.125 8.069 8.150 0.073 0.000 0.644 112 A N 0.000 122.863 122.820 0.072 0.000 2.254 112 A HA 0.000 4.380 4.320 0.099 0.000 0.244 112 A CA 0.000 52.105 52.037 0.113 0.000 0.836 112 A CB 0.000 19.020 19.000 0.033 0.000 0.831 112 A HN 0.000 8.127 8.150 0.072 0.066 0.486