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 1k19_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDKYTDKYDN INLDEILANK RLLVAYVNcV MERGKcSPEG KELKEHLQDA DATA SEQUENCE IENGCKKCTE NQEKGAYRVI EHLIKNEIEI WRELTAKYDP TGNWRKKYED DATA SEQUENCE RAKAAGIVIP EE 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 E HA 0.000 4.379 4.350 0.048 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 D N 2.225 122.680 120.400 0.092 0.000 4.271 2 D HA -0.472 4.290 4.640 0.204 0.000 0.214 2 D C 0.492 176.855 176.300 0.104 0.000 1.148 2 D CA 1.741 55.815 54.000 0.123 0.000 2.322 2 D CB -0.481 40.372 40.800 0.087 0.000 1.183 2 D HN 0.448 8.883 8.370 0.108 0.000 0.405 3 K N -1.014 119.440 120.400 0.089 0.000 2.035 3 K HA -0.415 3.963 4.320 0.097 0.000 0.469 3 K C -1.889 174.810 176.600 0.166 0.000 1.683 3 K CA 1.559 57.907 56.287 0.101 0.000 0.931 3 K CB -1.063 31.477 32.500 0.066 0.000 1.373 3 K HN 0.408 8.645 8.250 0.076 0.059 0.781 4 Y N 0.792 121.092 120.300 -0.001 0.000 2.581 4 Y HA 0.026 4.579 4.550 0.005 0.000 0.271 4 Y C -0.190 175.692 175.900 -0.030 0.000 1.100 4 Y CA 0.918 59.015 58.100 -0.004 0.000 1.281 4 Y CB 0.760 39.222 38.460 0.004 0.000 1.237 4 Y HN 0.185 8.585 8.280 0.201 0.000 0.514 5 T N 0.523 115.068 114.554 -0.016 0.000 0.544 5 T HA -0.370 3.951 4.350 -0.050 0.000 0.774 5 T C -0.803 173.774 174.700 -0.206 0.000 0.992 5 T CA 1.173 63.208 62.100 -0.109 0.000 4.075 5 T CB 0.212 68.990 68.868 -0.150 0.000 2.302 5 T HN -0.529 7.759 8.240 0.080 0.000 0.398 6 D N 2.181 122.466 120.400 -0.192 0.000 2.443 6 D HA 0.027 4.587 4.640 -0.134 0.000 0.239 6 D C -0.362 175.758 176.300 -0.301 0.000 1.136 6 D CA 1.189 55.075 54.000 -0.191 0.000 0.879 6 D CB 0.725 41.436 40.800 -0.148 0.000 1.195 6 D HN 0.130 8.400 8.370 -0.166 0.000 0.443 7 K N -1.154 119.106 120.400 -0.232 0.000 2.403 7 K HA -0.364 3.897 4.320 -0.099 0.000 0.203 7 K C -0.531 175.822 176.600 -0.413 0.000 1.500 7 K CA 1.438 57.606 56.287 -0.198 0.000 0.779 7 K CB -0.593 31.866 32.500 -0.069 0.000 0.682 7 K HN 0.233 8.398 8.250 -0.143 0.000 0.958 8 Y N -2.508 117.624 120.300 -0.280 0.000 2.695 8 Y HA -0.211 4.125 4.550 -0.357 0.000 0.485 8 Y C -0.332 175.418 175.900 -0.250 0.000 1.363 8 Y CA -0.206 57.740 58.100 -0.257 0.000 2.129 8 Y CB 0.005 38.416 38.460 -0.081 0.000 1.790 8 Y HN -0.182 8.288 8.280 0.315 0.000 0.690 9 D N 1.545 121.815 120.400 -0.216 0.000 2.374 9 D HA -0.118 4.351 4.640 -0.285 0.000 0.240 9 D C -1.466 174.485 176.300 -0.582 0.000 1.229 9 D CA 1.014 54.856 54.000 -0.263 0.000 0.895 9 D CB -0.772 40.069 40.800 0.067 0.000 1.046 9 D HN 0.060 8.644 8.370 0.357 0.000 0.498 10 N N 2.896 121.214 118.700 -0.637 0.000 2.452 10 N HA 0.159 4.669 4.740 -0.382 0.000 0.277 10 N C -1.542 173.726 175.510 -0.404 0.000 1.078 10 N CA -0.184 52.537 53.050 -0.548 0.000 0.947 10 N CB 3.843 41.871 38.487 -0.765 0.000 1.655 10 N HN -0.508 7.544 8.380 -0.546 0.000 0.490 11 I N 3.931 124.300 120.570 -0.336 0.000 2.241 11 I HA 0.030 4.014 4.170 -0.309 0.000 0.294 11 I C -0.211 175.760 176.117 -0.243 0.000 1.145 11 I CA -0.706 60.412 61.300 -0.304 0.000 1.261 11 I CB -1.635 36.178 38.000 -0.313 0.000 1.475 11 I HN 0.152 8.186 8.210 -0.294 0.000 0.533 12 N N 1.431 119.999 118.700 -0.220 0.000 2.666 12 N HA -0.472 4.279 4.740 -0.164 -0.109 0.248 12 N C 0.957 176.366 175.510 -0.169 0.000 1.118 12 N CA 0.832 53.776 53.050 -0.177 0.000 0.722 12 N CB -0.628 37.765 38.487 -0.156 0.000 1.050 12 N HN 0.051 8.291 8.380 -0.233 0.000 0.550 13 L N -3.615 117.501 121.223 -0.178 0.000 2.302 13 L HA -0.425 3.823 4.340 -0.154 0.000 0.218 13 L C 0.680 177.478 176.870 -0.121 0.000 1.100 13 L CA 2.646 57.401 54.840 -0.142 0.000 0.774 13 L CB -0.363 41.632 42.059 -0.106 0.000 0.896 13 L HN 0.074 8.128 8.230 -0.207 0.051 0.439 14 D N -2.750 117.582 120.400 -0.114 0.000 2.077 14 D HA -0.418 4.166 4.640 -0.093 0.000 0.196 14 D C 1.986 178.223 176.300 -0.106 0.000 0.986 14 D CA 2.863 56.804 54.000 -0.098 0.000 0.829 14 D CB -1.204 39.547 40.800 -0.081 0.000 0.983 14 D HN -0.125 8.092 8.370 -0.122 0.079 0.453 15 E N -0.142 119.994 120.200 -0.106 0.000 2.209 15 E HA -0.290 4.011 4.350 -0.082 0.000 0.196 15 E C 2.538 179.073 176.600 -0.107 0.000 0.993 15 E CA 2.550 58.892 56.400 -0.098 0.000 0.819 15 E CB -0.102 29.539 29.700 -0.098 0.000 0.745 15 E HN -0.363 8.094 8.360 -0.110 -0.162 0.477 16 I N -4.078 116.412 120.570 -0.132 0.000 2.876 16 I HA -0.283 3.820 4.170 -0.111 0.000 0.264 16 I C 0.345 176.394 176.117 -0.113 0.000 1.204 16 I CA 2.387 63.610 61.300 -0.130 0.000 1.485 16 I CB 0.431 38.320 38.000 -0.184 0.000 1.103 16 I HN -0.794 7.211 8.210 -0.143 0.120 0.446 17 L N -2.364 118.770 121.223 -0.147 0.000 2.858 17 L HA 0.161 4.365 4.340 -0.228 0.000 0.251 17 L C 0.083 176.815 176.870 -0.230 0.000 1.149 17 L CA -0.784 53.917 54.840 -0.232 0.000 0.955 17 L CB 0.064 41.949 42.059 -0.290 0.000 1.289 17 L HN -0.443 7.539 8.230 -0.139 0.164 0.542 18 A N 0.765 123.502 122.820 -0.137 0.000 1.930 18 A HA -0.137 4.126 4.320 -0.094 0.000 0.217 18 A C -0.414 177.128 177.584 -0.069 0.000 1.175 18 A CA 2.019 54.000 52.037 -0.094 0.000 0.627 18 A CB 0.336 19.294 19.000 -0.069 0.000 0.815 18 A HN 0.068 7.974 8.150 -0.120 0.172 0.443 19 N N -6.874 111.788 118.700 -0.063 0.000 2.859 19 N HA 0.150 4.877 4.740 -0.022 0.000 0.250 19 N C -1.007 174.488 175.510 -0.026 0.000 1.341 19 N CA -1.092 51.938 53.050 -0.033 0.000 0.881 19 N CB 1.611 40.086 38.487 -0.020 0.000 1.516 19 N HN -0.716 7.620 8.380 -0.074 0.000 0.503 20 K N 1.807 122.202 120.400 -0.009 0.000 2.286 20 K HA -0.324 3.994 4.320 -0.004 0.000 0.203 20 K C 1.366 177.966 176.600 0.000 0.000 1.045 20 K CA 2.893 59.179 56.287 -0.003 0.000 0.935 20 K CB -0.525 31.977 32.500 0.003 0.000 0.737 20 K HN 0.572 8.821 8.250 -0.001 0.000 0.460 21 R N -2.187 118.311 120.500 -0.003 0.000 2.105 21 R HA -0.220 4.122 4.340 0.004 0.000 0.239 21 R C 2.325 178.628 176.300 0.005 0.000 1.135 21 R CA 2.481 58.581 56.100 0.000 0.000 0.967 21 R CB -0.861 29.436 30.300 -0.005 0.000 0.861 21 R HN 0.181 8.405 8.270 -0.007 0.042 0.442 22 L N -1.501 119.720 121.223 -0.002 0.000 2.286 22 L HA 0.024 4.373 4.340 0.014 0.000 0.203 22 L C 1.456 178.347 176.870 0.036 0.000 1.068 22 L CA 2.473 57.315 54.840 0.003 0.000 0.811 22 L CB 0.742 42.782 42.059 -0.032 0.000 0.989 22 L HN -0.211 7.902 8.230 -0.013 0.109 0.467 23 L N 0.435 121.668 121.223 0.016 0.000 2.042 23 L HA -0.236 4.204 4.340 0.070 -0.058 0.210 23 L C 1.896 178.804 176.870 0.064 0.000 1.076 23 L CA 3.361 58.224 54.840 0.039 0.000 0.749 23 L CB -0.147 41.906 42.059 -0.010 0.000 0.893 23 L HN 0.081 8.305 8.230 -0.010 0.000 0.432 24 V N -1.237 118.699 119.914 0.036 0.000 2.407 24 V HA -0.275 4.111 4.120 0.019 -0.255 0.245 24 V C 1.879 178.000 176.094 0.045 0.000 1.041 24 V CA 3.269 65.586 62.300 0.028 0.000 1.040 24 V CB -0.036 31.795 31.823 0.013 0.000 0.671 24 V HN 0.435 8.502 8.190 0.023 0.137 0.455 25 A N 0.748 123.603 122.820 0.058 0.000 1.883 25 A HA -0.355 3.993 4.320 0.047 0.000 0.217 25 A C 1.839 179.497 177.584 0.124 0.000 1.186 25 A CA 3.260 55.339 52.037 0.070 0.000 0.624 25 A CB -0.860 18.176 19.000 0.060 0.000 0.822 25 A HN -0.586 7.526 8.150 0.048 0.066 0.444 26 Y N -0.748 119.550 120.300 -0.003 0.000 2.114 26 Y HA -0.379 4.178 4.550 0.011 0.000 0.284 26 Y C 2.092 178.005 175.900 0.021 0.000 1.143 26 Y CA 2.378 60.483 58.100 0.008 0.000 1.135 26 Y CB -0.032 38.429 38.460 0.002 0.000 0.980 26 Y HN 0.216 8.521 8.280 0.222 0.108 0.499 27 V N -0.602 119.309 119.914 -0.005 0.000 2.380 27 V HA -0.565 3.453 4.120 -0.169 0.000 0.251 27 V C 2.255 178.307 176.094 -0.070 0.000 1.063 27 V CA 4.285 66.535 62.300 -0.083 0.000 1.055 27 V CB -0.349 31.460 31.823 -0.024 0.000 0.657 27 V HN -0.189 8.065 8.190 0.107 0.000 0.455 28 N N -0.420 118.266 118.700 -0.024 0.000 2.244 28 N HA -0.166 4.564 4.740 -0.016 0.000 0.183 28 N C 2.092 177.587 175.510 -0.026 0.000 1.016 28 N CA 3.042 56.084 53.050 -0.015 0.000 0.866 28 N CB -0.184 38.307 38.487 0.006 0.000 0.980 28 N HN 0.357 8.525 8.380 0.006 0.215 0.430 29 c N -0.217 118.364 118.600 -0.031 0.000 2.435 29 c HA -0.163 4.405 4.570 -0.003 0.000 0.279 29 c C 2.413 176.451 174.090 -0.086 0.000 1.321 29 c CA 3.290 59.601 56.329 -0.029 0.000 1.752 29 c CB -1.643 40.890 42.510 0.039 0.000 1.959 29 c HN 0.009 8.096 8.230 -0.017 0.133 0.500 30 V N -0.729 119.084 119.914 -0.168 0.000 2.568 30 V HA -0.376 3.645 4.120 -0.164 0.000 0.253 30 V C 0.673 176.721 176.094 -0.077 0.000 1.072 30 V CA 3.467 65.676 62.300 -0.152 0.000 1.084 30 V CB -0.721 31.009 31.823 -0.156 0.000 0.676 30 V HN 0.015 7.960 8.190 -0.211 0.118 0.469 31 M N -5.218 114.350 119.600 -0.053 0.000 2.618 31 M HA -0.083 4.382 4.480 -0.026 0.000 0.240 31 M C -0.964 175.321 176.300 -0.025 0.000 1.123 31 M CA 0.704 55.987 55.300 -0.029 0.000 1.060 31 M CB 0.763 33.354 32.600 -0.016 0.000 1.535 31 M HN -0.781 7.317 8.290 -0.057 0.158 0.507 32 E N -3.223 116.960 120.200 -0.028 0.000 2.269 32 E HA -0.427 3.958 4.350 -0.014 -0.043 0.223 32 E C -0.749 175.845 176.600 -0.010 0.000 1.244 32 E CA 1.425 57.814 56.400 -0.018 0.000 0.713 32 E CB -2.830 26.857 29.700 -0.022 0.000 1.178 32 E HN -0.025 8.102 8.360 -0.039 0.211 0.370 33 R N -1.921 118.575 120.500 -0.007 0.000 2.090 33 R HA -0.084 4.254 4.340 -0.003 0.000 0.228 33 R C 0.235 176.535 176.300 0.000 0.000 1.110 33 R CA 1.065 57.163 56.100 -0.003 0.000 0.973 33 R CB 0.794 31.094 30.300 -0.001 0.000 0.869 33 R HN -0.142 8.122 8.270 -0.008 0.001 0.440 34 G N -3.168 105.634 108.800 0.003 0.000 2.277 34 G HA2 -0.133 3.830 3.960 0.004 0.000 0.272 34 G HA3 -0.133 3.830 3.960 0.004 0.000 0.272 34 G C -1.208 173.698 174.900 0.009 0.000 1.692 34 G CA -0.501 44.602 45.100 0.005 0.000 0.926 34 G HN -0.827 7.465 8.290 0.003 0.000 0.720 35 K N -0.664 119.742 120.400 0.011 0.000 2.960 35 K HA -0.326 4.002 4.320 0.014 0.000 0.259 35 K C -1.066 175.546 176.600 0.021 0.000 1.025 35 K CA 1.197 57.492 56.287 0.014 0.000 0.756 35 K CB -0.742 31.765 32.500 0.011 0.000 1.221 35 K HN 0.606 8.862 8.250 0.009 0.000 0.483 36 c N -3.259 115.356 118.600 0.024 0.000 2.794 36 c HA 0.057 4.654 4.570 0.045 0.000 0.443 36 c C 1.555 175.672 174.090 0.045 0.000 1.484 36 c CA 0.409 56.760 56.329 0.036 0.000 2.501 36 c CB 0.281 42.807 42.510 0.027 0.000 2.715 36 c HN 0.074 8.278 8.230 0.018 0.037 0.570 37 S N 2.344 118.059 115.700 0.024 0.000 2.369 37 S HA -0.240 4.367 4.470 0.013 -0.129 0.225 37 S C -1.038 173.587 174.600 0.042 0.000 1.043 37 S CA 5.479 63.691 58.200 0.020 0.000 1.074 37 S CB -1.437 61.763 63.200 0.000 0.000 0.962 37 S HN 0.366 8.684 8.310 0.014 0.000 0.433 38 P HA -0.115 4.324 4.420 0.033 0.000 0.216 38 P C 1.232 178.561 177.300 0.048 0.000 1.153 38 P CA 2.643 65.764 63.100 0.035 0.000 0.858 38 P CB -0.542 31.172 31.700 0.023 0.000 0.789 39 E N -2.324 117.906 120.200 0.051 0.000 2.012 39 E HA -0.245 4.128 4.350 0.038 0.000 0.197 39 E C 2.718 179.368 176.600 0.083 0.000 1.007 39 E CA 2.760 59.192 56.400 0.054 0.000 0.816 39 E CB -0.564 29.166 29.700 0.051 0.000 0.762 39 E HN 0.060 8.447 8.360 0.045 0.000 0.451 40 G N -1.872 107.018 108.800 0.150 0.000 2.679 40 G HA2 -0.237 3.826 3.960 0.171 0.000 0.212 40 G HA3 -0.237 4.024 3.960 0.502 0.000 0.212 40 G C 0.743 175.808 174.900 0.275 0.000 1.137 40 G CA 0.659 45.928 45.100 0.282 0.000 0.787 40 G HN 0.271 8.646 8.290 0.141 0.000 0.534 41 K N 1.788 122.282 120.400 0.156 0.000 2.173 41 K HA -0.393 3.999 4.320 0.120 0.000 0.207 41 K C 1.325 178.000 176.600 0.124 0.000 1.046 41 K CA 3.025 59.383 56.287 0.118 0.000 0.929 41 K CB -0.528 32.012 32.500 0.067 0.000 0.720 41 K HN 0.105 8.229 8.250 0.119 0.197 0.453 42 E N -1.692 118.570 120.200 0.103 0.000 2.047 42 E HA -0.253 4.151 4.350 0.089 0.000 0.191 42 E C 2.271 178.939 176.600 0.115 0.000 0.987 42 E CA 3.062 59.513 56.400 0.086 0.000 0.799 42 E CB -0.184 29.539 29.700 0.039 0.000 0.752 42 E HN -0.645 7.742 8.360 0.091 0.028 0.449 43 L N -2.823 118.457 121.223 0.095 0.000 2.156 43 L HA -0.272 4.081 4.340 0.022 0.000 0.208 43 L C 2.059 179.103 176.870 0.291 0.000 1.095 43 L CA 3.237 58.120 54.840 0.072 0.000 0.770 43 L CB -0.267 41.627 42.059 -0.275 0.000 0.914 43 L HN -0.246 7.952 8.230 0.086 0.083 0.439 44 K N -0.667 119.965 120.400 0.387 0.000 2.228 44 K HA -0.149 4.451 4.320 0.466 0.000 0.202 44 K C 1.998 178.738 176.600 0.233 0.000 1.051 44 K CA 2.866 59.367 56.287 0.356 0.000 0.960 44 K CB -0.118 32.521 32.500 0.231 0.000 0.743 44 K HN 0.354 8.727 8.250 0.363 0.095 0.458 45 E N 0.481 120.785 120.200 0.174 0.000 2.112 45 E HA -0.275 4.126 4.350 0.084 0.000 0.190 45 E C 2.265 178.933 176.600 0.113 0.000 0.979 45 E CA 2.836 59.304 56.400 0.113 0.000 0.814 45 E CB 0.034 29.784 29.700 0.084 0.000 0.762 45 E HN 0.369 8.614 8.360 0.179 0.222 0.460 46 H N -0.592 118.518 119.070 0.066 0.000 2.436 46 H HA -0.137 4.437 4.556 0.030 0.000 0.294 46 H C 1.660 177.019 175.328 0.051 0.000 1.048 46 H CA 3.089 59.162 56.048 0.040 0.000 1.353 46 H CB 0.872 30.642 29.762 0.012 0.000 1.414 46 H HN -0.078 8.250 8.280 0.251 0.103 0.536 47 L N -0.618 120.752 121.223 0.246 0.000 2.007 47 L HA -0.277 4.165 4.340 0.169 0.000 0.205 47 L C 1.452 178.413 176.870 0.152 0.000 1.073 47 L CA 2.983 57.938 54.840 0.192 0.000 0.744 47 L CB 0.123 42.317 42.059 0.225 0.000 0.898 47 L HN -0.062 8.144 8.230 0.265 0.183 0.435 48 Q N -3.127 116.833 119.800 0.266 0.000 2.234 48 Q HA -0.366 4.379 4.340 0.391 -0.170 0.206 48 Q C 2.330 178.384 176.000 0.091 0.000 0.980 48 Q CA 2.506 58.481 55.803 0.287 0.000 0.869 48 Q CB -0.785 28.107 28.738 0.256 0.000 0.912 48 Q HN -0.136 8.323 8.270 0.315 0.000 0.436 49 D N -1.276 119.144 120.400 0.033 0.000 2.249 49 D HA -0.113 4.511 4.640 -0.026 0.000 0.205 49 D C -0.023 176.231 176.300 -0.076 0.000 0.962 49 D CA 1.698 55.673 54.000 -0.043 0.000 0.860 49 D CB 0.416 41.153 40.800 -0.105 0.000 0.955 49 D HN -0.524 7.846 8.370 0.056 0.033 0.505 50 A N -3.627 119.159 122.820 -0.057 0.000 2.051 50 A HA 0.117 4.393 4.320 -0.073 0.000 0.218 50 A C -0.449 177.070 177.584 -0.109 0.000 1.575 50 A CA 0.426 52.430 52.037 -0.055 0.000 0.700 50 A CB 1.460 20.483 19.000 0.037 0.000 1.245 50 A HN -0.502 7.491 8.150 -0.010 0.151 0.536 51 I N -0.621 119.897 120.570 -0.088 0.000 2.892 51 I HA -0.238 3.802 4.170 -0.217 0.000 0.287 51 I C -0.031 175.857 176.117 -0.382 0.000 1.205 51 I CA -0.039 61.144 61.300 -0.196 0.000 1.409 51 I CB -1.050 36.883 38.000 -0.112 0.000 1.367 51 I HN -0.358 7.846 8.210 -0.010 0.000 0.597 52 E N 0.910 120.659 120.200 -0.753 0.000 4.986 52 E HA -0.444 2.326 4.350 -2.633 0.000 0.189 52 E C -0.709 175.201 176.600 -1.150 0.000 1.463 52 E CA 1.078 56.647 56.400 -1.386 0.000 2.419 52 E CB -0.609 28.760 29.700 -0.552 0.000 2.049 52 E HN 0.324 8.259 8.360 -0.708 0.000 0.476 53 N N 2.876 121.308 118.700 -0.446 0.000 2.484 53 N HA -0.268 4.562 4.740 0.149 0.000 0.295 53 N C -0.750 174.753 175.510 -0.011 0.000 1.240 53 N CA 1.344 54.453 53.050 0.098 0.000 1.085 53 N CB -1.650 37.092 38.487 0.425 0.000 1.465 53 N HN 0.254 8.573 8.380 -0.102 0.000 0.496 54 G N -0.460 108.277 108.800 -0.106 0.000 3.083 54 G HA2 0.116 4.067 3.960 -0.015 0.000 0.210 54 G HA3 0.116 4.181 3.960 -0.070 -0.147 0.210 54 G C -1.791 173.071 174.900 -0.063 0.000 1.571 54 G CA 0.975 46.038 45.100 -0.061 0.000 0.727 54 G HN 0.023 8.172 8.290 -0.206 0.017 0.988 55 C N 2.006 121.244 119.300 -0.104 0.000 3.370 55 C HA 0.371 4.809 4.460 -0.037 0.000 0.190 55 C C 0.168 175.117 174.990 -0.069 0.000 1.647 55 C CA -1.715 57.263 59.018 -0.066 0.000 1.277 55 C CB -0.716 26.990 27.740 -0.056 0.000 2.037 55 C HN -0.373 7.752 8.230 -0.175 0.000 0.537 56 K N 3.007 123.376 120.400 -0.053 0.000 2.211 56 K HA -0.350 3.924 4.320 -0.077 0.000 0.204 56 K C 0.561 177.174 176.600 0.021 0.000 1.047 56 K CA 2.580 58.861 56.287 -0.009 0.000 0.935 56 K CB -0.204 32.361 32.500 0.109 0.000 0.728 56 K HN 0.484 8.716 8.250 -0.031 0.000 0.452 57 K N -5.243 115.168 120.400 0.019 0.000 2.288 57 K HA -0.074 4.266 4.320 0.035 0.000 0.201 57 K C -0.077 176.538 176.600 0.024 0.000 1.048 57 K CA 0.468 56.770 56.287 0.026 0.000 0.956 57 K CB -0.569 31.945 32.500 0.023 0.000 0.746 57 K HN -0.262 7.954 8.250 0.011 0.040 0.461 58 C N 0.294 119.603 119.300 0.015 0.000 2.812 58 C HA -0.174 4.309 4.460 0.038 0.000 0.395 58 C C 2.006 177.020 174.990 0.040 0.000 1.256 58 C CA 1.527 60.563 59.018 0.029 0.000 1.962 58 C CB -0.955 26.799 27.740 0.023 0.000 2.701 58 C HN -0.135 7.926 8.230 -0.000 0.169 0.702 59 T N 1.780 116.369 114.554 0.058 0.000 2.334 59 T HA -0.325 4.055 4.350 0.050 0.000 0.224 59 T C 0.164 174.888 174.700 0.041 0.000 1.464 59 T CA 3.189 65.322 62.100 0.056 0.000 1.331 59 T CB 0.619 69.534 68.868 0.077 0.000 0.874 59 T HN 0.107 8.391 8.240 0.073 0.000 0.385 60 E N -3.267 116.953 120.200 0.033 0.000 1.631 60 E HA 0.002 4.370 4.350 0.030 0.000 0.211 60 E C 1.013 177.604 176.600 -0.014 0.000 1.030 60 E CA 1.162 57.574 56.400 0.019 0.000 1.203 60 E CB 0.531 30.242 29.700 0.018 0.000 4.325 60 E HN -0.130 8.255 8.360 0.041 0.000 0.835 61 N N 2.240 120.893 118.700 -0.079 0.000 2.069 61 N HA -0.459 4.117 4.740 -0.273 0.000 0.196 61 N C 1.567 176.955 175.510 -0.202 0.000 1.024 61 N CA 3.390 56.267 53.050 -0.289 0.000 0.869 61 N CB -1.454 36.673 38.487 -0.601 0.000 1.035 61 N HN -0.400 7.951 8.380 -0.048 0.000 0.434 62 Q N -1.390 118.444 119.800 0.057 0.000 2.133 62 Q HA -0.421 4.179 4.340 0.434 0.000 0.208 62 Q C 2.719 178.795 176.000 0.127 0.000 0.991 62 Q CA 2.962 58.890 55.803 0.210 0.000 0.867 62 Q CB -0.984 27.857 28.738 0.171 0.000 0.911 62 Q HN 0.513 8.834 8.270 0.091 0.004 0.417 63 E N -0.193 120.056 120.200 0.082 0.000 2.118 63 E HA -0.421 4.010 4.350 0.134 0.000 0.195 63 E C 1.838 178.551 176.600 0.189 0.000 0.992 63 E CA 2.740 59.216 56.400 0.127 0.000 0.804 63 E CB -0.131 29.633 29.700 0.107 0.000 0.741 63 E HN -0.030 8.255 8.360 0.054 0.107 0.458 64 K N 0.463 120.919 120.400 0.092 0.000 1.973 64 K HA -0.319 4.081 4.320 0.134 0.000 0.210 64 K C 2.013 178.668 176.600 0.091 0.000 1.045 64 K CA 3.174 59.504 56.287 0.072 0.000 0.937 64 K CB -0.551 31.919 32.500 -0.050 0.000 0.721 64 K HN -0.167 7.981 8.250 0.025 0.117 0.438 65 G N -2.350 106.488 108.800 0.062 0.000 2.475 65 G HA2 -0.334 3.688 3.960 0.104 0.000 0.220 65 G HA3 -0.334 3.776 3.960 0.251 0.000 0.220 65 G C 0.990 175.966 174.900 0.127 0.000 1.125 65 G CA 2.113 47.295 45.100 0.137 0.000 0.755 65 G HN -0.079 8.199 8.290 -0.021 0.000 0.565 66 A N 2.234 125.147 122.820 0.155 0.000 1.832 66 A HA -0.212 4.164 4.320 0.095 0.000 0.214 66 A C 1.374 178.982 177.584 0.040 0.000 1.200 66 A CA 2.625 54.748 52.037 0.144 0.000 0.610 66 A CB -0.864 18.282 19.000 0.243 0.000 0.842 66 A HN -0.197 8.036 8.150 0.172 0.020 0.444 67 Y N 0.220 120.506 120.300 -0.024 0.000 2.102 67 Y HA -0.467 3.357 4.550 -1.210 0.000 0.280 67 Y C 2.050 177.808 175.900 -0.238 0.000 1.178 67 Y CA 2.273 60.174 58.100 -0.332 0.000 1.146 67 Y CB -0.325 38.179 38.460 0.072 0.000 0.968 67 Y HN -0.316 8.196 8.280 0.387 0.000 0.504 68 R N -2.276 118.301 120.500 0.129 0.000 2.103 68 R HA -0.371 4.257 4.340 0.043 -0.263 0.242 68 R C 2.300 178.636 176.300 0.061 0.000 1.142 68 R CA 3.500 59.640 56.100 0.066 0.000 0.960 68 R CB -0.161 30.173 30.300 0.056 0.000 0.858 68 R HN 0.184 8.549 8.270 0.155 -0.003 0.439 69 V N -1.196 118.730 119.914 0.020 0.000 2.667 69 V HA -0.272 3.855 4.120 0.012 0.000 0.252 69 V C 2.076 178.135 176.094 -0.058 0.000 1.065 69 V CA 3.135 65.429 62.300 -0.009 0.000 1.083 69 V CB -0.554 31.258 31.823 -0.018 0.000 0.692 69 V HN -0.167 7.929 8.190 0.026 0.109 0.468 70 I N 1.658 122.122 120.570 -0.178 0.000 2.406 70 I HA -0.378 3.652 4.170 -0.233 0.000 0.249 70 I C 0.986 177.022 176.117 -0.134 0.000 1.122 70 I CA 2.839 63.964 61.300 -0.292 0.000 1.431 70 I CB 0.191 37.663 38.000 -0.880 0.000 1.087 70 I HN 0.462 8.293 8.210 -0.204 0.257 0.424 71 E N 0.248 120.446 120.200 -0.003 0.000 2.152 71 E HA -0.369 4.017 4.350 0.059 0.000 0.192 71 E C 1.894 178.500 176.600 0.009 0.000 0.983 71 E CA 3.045 59.471 56.400 0.044 0.000 0.818 71 E CB -0.696 29.041 29.700 0.061 0.000 0.758 71 E HN 0.576 8.847 8.360 0.021 0.102 0.467 72 H N 1.340 120.375 119.070 -0.059 0.000 2.343 72 H HA -0.163 4.365 4.556 -0.047 0.000 0.303 72 H C 2.282 177.561 175.328 -0.082 0.000 1.068 72 H CA 3.212 59.225 56.048 -0.058 0.000 1.359 72 H CB 0.730 30.465 29.762 -0.045 0.000 1.402 72 H HN -0.313 8.022 8.280 0.118 0.015 0.515 73 L N -1.297 119.971 121.223 0.074 0.000 2.093 73 L HA -0.241 4.111 4.340 0.019 0.000 0.208 73 L C 1.716 178.501 176.870 -0.141 0.000 1.085 73 L CA 2.888 57.706 54.840 -0.036 0.000 0.755 73 L CB -0.589 41.413 42.059 -0.095 0.000 0.904 73 L HN 0.117 8.261 8.230 0.047 0.114 0.435 74 I N -0.717 119.727 120.570 -0.211 0.000 2.151 74 I HA -0.647 3.209 4.170 -0.524 0.000 0.243 74 I C 2.251 178.266 176.117 -0.169 0.000 1.080 74 I CA 4.400 65.518 61.300 -0.303 0.000 1.339 74 I CB -0.216 37.657 38.000 -0.212 0.000 1.039 74 I HN 0.018 8.017 8.210 -0.169 0.110 0.409 75 K N -2.526 117.817 120.400 -0.095 0.000 2.186 75 K HA -0.258 4.025 4.320 -0.061 0.000 0.202 75 K C 2.436 179.003 176.600 -0.055 0.000 1.052 75 K CA 2.078 58.322 56.287 -0.071 0.000 0.965 75 K CB -0.483 31.966 32.500 -0.084 0.000 0.746 75 K HN -0.648 7.552 8.250 -0.082 0.000 0.457 76 N N -0.969 117.716 118.700 -0.024 0.000 2.091 76 N HA -0.234 4.521 4.740 0.025 0.000 0.193 76 N C 0.439 175.936 175.510 -0.022 0.000 1.021 76 N CA 2.987 56.045 53.050 0.014 0.000 0.862 76 N CB 0.564 39.094 38.487 0.072 0.000 1.018 76 N HN 0.120 8.312 8.380 -0.013 0.181 0.429 77 E N -6.132 114.032 120.200 -0.059 0.000 0.000 77 E HA -0.022 4.298 4.350 -0.050 0.000 0.000 77 E C -1.873 174.660 176.600 -0.113 0.000 0.000 77 E CA -0.301 56.061 56.400 -0.064 0.000 0.000 77 E CB 0.357 30.033 29.700 -0.040 0.000 0.000 77 E HN -0.302 8.002 8.360 -0.085 0.005 0.000 78 I N -0.175 120.285 120.570 -0.183 0.000 2.875 78 I HA -0.541 3.329 4.170 -0.514 -0.009 0.127 78 I C -0.555 175.371 176.117 -0.317 0.000 0.903 78 I CA 1.704 62.798 61.300 -0.343 0.000 2.778 78 I CB -0.309 37.536 38.000 -0.257 0.000 0.707 78 I HN 0.288 8.302 8.210 -0.160 0.100 0.353 79 E N -0.867 119.199 120.200 -0.223 0.000 2.435 79 E HA -0.243 4.055 4.350 -0.086 0.000 0.195 79 E C 0.966 177.481 176.600 -0.141 0.000 1.029 79 E CA 1.674 57.995 56.400 -0.130 0.000 0.865 79 E CB -0.386 29.271 29.700 -0.073 0.000 0.833 79 E HN -0.093 8.115 8.360 -0.201 0.031 0.510 80 I N 0.561 120.945 120.570 -0.310 0.000 2.069 80 I HA -0.566 3.888 4.170 -0.104 -0.346 0.237 80 I C 1.836 178.002 176.117 0.081 0.000 1.053 80 I CA 3.808 64.954 61.300 -0.256 0.000 1.311 80 I CB -0.253 37.344 38.000 -0.673 0.000 1.030 80 I HN -0.252 7.638 8.210 -0.431 0.061 0.398 81 W N -3.893 117.437 121.300 0.051 0.000 2.313 81 W HA -0.495 4.204 4.660 0.066 0.000 0.293 81 W C 2.116 178.664 176.519 0.048 0.000 1.216 81 W CA 1.364 58.741 57.345 0.054 0.000 1.223 81 W CB -0.689 28.799 29.460 0.046 0.000 1.138 81 W HN -0.277 7.438 8.180 -0.774 0.000 0.535 82 R N -1.967 118.669 120.500 0.226 0.000 2.081 82 R HA -0.432 3.993 4.340 0.141 0.000 0.235 82 R C 1.937 178.307 176.300 0.117 0.000 1.131 82 R CA 3.529 59.709 56.100 0.133 0.000 0.960 82 R CB -0.422 29.916 30.300 0.063 0.000 0.856 82 R HN 0.120 8.355 8.270 0.141 0.121 0.436 83 E N -0.192 120.077 120.200 0.114 0.000 2.152 83 E HA -0.242 4.145 4.350 0.063 0.000 0.192 83 E C 2.242 178.959 176.600 0.195 0.000 0.983 83 E CA 2.692 59.157 56.400 0.109 0.000 0.818 83 E CB -0.710 29.032 29.700 0.071 0.000 0.758 83 E HN -0.175 8.145 8.360 0.101 0.100 0.467 84 L N 0.342 121.725 121.223 0.267 0.000 2.046 84 L HA -0.091 4.693 4.340 0.398 -0.206 0.208 84 L C 2.143 179.129 176.870 0.194 0.000 1.077 84 L CA 3.177 58.198 54.840 0.302 0.000 0.747 84 L CB -0.992 41.270 42.059 0.338 0.000 0.896 84 L HN 0.459 8.745 8.230 0.285 0.115 0.432 85 T N -3.242 111.403 114.554 0.152 0.000 2.833 85 T HA -0.319 4.483 4.350 0.079 -0.404 0.269 85 T C 1.433 176.168 174.700 0.058 0.000 1.054 85 T CA 2.932 65.087 62.100 0.092 0.000 1.135 85 T CB 0.095 69.013 68.868 0.083 0.000 0.869 85 T HN -0.488 7.860 8.240 0.180 0.000 0.466 86 A N -0.649 122.205 122.820 0.056 0.000 2.021 86 A HA -0.123 4.198 4.320 0.003 0.000 0.216 86 A C -0.779 176.785 177.584 -0.034 0.000 1.163 86 A CA 1.302 53.345 52.037 0.010 0.000 0.676 86 A CB 0.947 19.950 19.000 0.005 0.000 0.818 86 A HN -0.583 7.493 8.150 0.085 0.125 0.453 87 K N -4.634 115.755 120.400 -0.018 0.000 2.546 87 K HA 0.204 4.381 4.320 -0.238 0.000 0.264 87 K C -1.971 174.594 176.600 -0.059 0.000 0.937 87 K CA -1.433 54.723 56.287 -0.218 0.000 0.833 87 K CB 2.306 34.525 32.500 -0.469 0.000 1.378 87 K HN -0.268 7.824 8.250 0.079 0.205 0.432 88 Y N -4.449 115.878 120.300 0.045 0.000 4.907 88 Y HA -0.443 4.146 4.550 0.065 0.000 0.246 88 Y C 0.162 176.101 175.900 0.065 0.000 0.968 88 Y CA 0.989 59.129 58.100 0.066 0.000 1.961 88 Y CB -2.986 35.525 38.460 0.085 0.000 1.487 88 Y HN 0.705 8.734 8.280 -0.420 0.000 0.575 89 D N -0.678 119.800 120.400 0.130 0.000 2.078 89 D HA -0.218 4.484 4.640 0.104 0.000 0.193 89 D C -0.938 175.401 176.300 0.065 0.000 0.990 89 D CA 2.540 56.593 54.000 0.088 0.000 0.827 89 D CB -1.245 39.585 40.800 0.049 0.000 0.975 89 D HN -0.107 8.232 8.370 0.066 0.071 0.451 90 P HA -0.155 4.277 4.420 0.020 0.000 0.218 90 P C 0.354 177.685 177.300 0.053 0.000 1.146 90 P CA 1.511 64.632 63.100 0.036 0.000 0.820 90 P CB -0.338 31.379 31.700 0.028 0.000 0.778 91 T N -0.327 114.289 114.554 0.105 0.000 2.545 91 T HA -0.225 4.208 4.350 0.138 0.000 0.261 91 T C 1.436 176.159 174.700 0.038 0.000 1.097 91 T CA 1.576 63.760 62.100 0.140 0.000 1.189 91 T CB -0.209 68.833 68.868 0.290 0.000 0.863 91 T HN -0.771 7.404 8.240 0.128 0.142 0.405 92 G N 2.131 110.950 108.800 0.031 0.000 2.372 92 G HA2 -0.334 3.592 3.960 -0.057 0.000 0.290 92 G HA3 -0.334 3.593 3.960 -0.055 0.000 0.290 92 G C -1.519 173.293 174.900 -0.147 0.000 0.965 92 G CA 0.563 45.630 45.100 -0.054 0.000 1.263 92 G HN 0.293 8.635 8.290 0.087 0.000 0.498 93 N N -2.496 116.067 118.700 -0.228 0.000 2.216 93 N HA 0.010 4.540 4.740 -0.349 0.000 0.282 93 N C -0.050 175.154 175.510 -0.509 0.000 0.914 93 N CA 0.808 53.579 53.050 -0.466 0.000 0.805 93 N CB 0.782 38.813 38.487 -0.760 0.000 1.883 93 N HN -0.218 8.086 8.380 -0.127 0.000 0.871 94 W N -0.720 120.467 121.300 -0.189 0.000 2.539 94 W HA -0.083 4.412 4.660 -0.275 0.000 0.299 94 W C 1.735 177.959 176.519 -0.491 0.000 1.165 94 W CA 2.309 59.462 57.345 -0.320 0.000 1.400 94 W CB -0.655 28.604 29.460 -0.336 0.000 1.123 94 W HN 0.006 8.012 8.180 -0.290 0.000 0.533 95 R N -0.447 119.962 120.500 -0.152 0.000 2.200 95 R HA -0.387 3.734 4.340 -0.366 0.000 0.234 95 R C 1.471 177.653 176.300 -0.197 0.000 1.127 95 R CA 3.182 59.167 56.100 -0.191 0.000 0.989 95 R CB -0.841 29.456 30.300 -0.005 0.000 0.869 95 R HN 0.278 8.574 8.270 0.044 0.000 0.459 96 K N -1.536 118.748 120.400 -0.193 0.000 2.074 96 K HA -0.384 3.803 4.320 -0.222 0.000 0.209 96 K C 2.308 178.836 176.600 -0.120 0.000 1.048 96 K CA 3.830 60.009 56.287 -0.181 0.000 0.926 96 K CB -0.527 31.874 32.500 -0.164 0.000 0.713 96 K HN 0.269 8.365 8.250 -0.179 0.047 0.444 97 K N -0.804 119.536 120.400 -0.101 0.000 2.103 97 K HA -0.273 4.081 4.320 0.057 0.000 0.204 97 K C 2.249 178.918 176.600 0.114 0.000 1.052 97 K CA 2.983 59.281 56.287 0.018 0.000 0.945 97 K CB -0.241 32.279 32.500 0.034 0.000 0.722 97 K HN -0.239 7.806 8.250 -0.163 0.106 0.443 98 Y N -2.128 118.049 120.300 -0.206 0.000 2.333 98 Y HA -0.315 3.996 4.550 -0.398 0.000 0.290 98 Y C 2.940 178.941 175.900 0.169 0.000 1.144 98 Y CA 0.555 58.575 58.100 -0.133 0.000 1.228 98 Y CB -0.727 37.730 38.460 -0.007 0.000 0.985 98 Y HN -0.699 7.418 8.280 -0.120 0.091 0.542 99 E N -1.257 118.936 120.200 -0.012 0.000 2.140 99 E HA -0.287 4.014 4.350 -0.083 0.000 0.191 99 E C 1.439 178.055 176.600 0.027 0.000 0.973 99 E CA 2.122 58.377 56.400 -0.241 0.000 0.829 99 E CB 0.051 29.334 29.700 -0.695 0.000 0.781 99 E HN 0.171 8.241 8.360 -0.097 0.232 0.466 100 D N 0.165 120.586 120.400 0.035 0.000 2.149 100 D HA -0.334 4.323 4.640 0.028 0.000 0.194 100 D C 2.052 178.434 176.300 0.137 0.000 1.001 100 D CA 3.190 57.233 54.000 0.070 0.000 0.849 100 D CB 0.109 40.954 40.800 0.075 0.000 0.939 100 D HN 0.006 8.198 8.370 0.003 0.180 0.449 101 R N -1.617 119.018 120.500 0.225 0.000 2.073 101 R HA -0.320 4.128 4.340 0.180 0.000 0.234 101 R C 1.938 178.358 176.300 0.200 0.000 1.134 101 R CA 3.223 59.462 56.100 0.232 0.000 0.952 101 R CB -0.077 30.423 30.300 0.334 0.000 0.850 101 R HN -0.600 7.822 8.270 0.273 0.012 0.433 102 A N -3.041 119.941 122.820 0.269 0.000 2.131 102 A HA -0.183 4.265 4.320 0.214 0.000 0.220 102 A C 2.150 179.838 177.584 0.173 0.000 1.158 102 A CA 2.676 54.871 52.037 0.264 0.000 0.665 102 A CB -0.981 18.306 19.000 0.478 0.000 0.795 102 A HN -0.244 8.034 8.150 0.344 0.079 0.460 103 K N -2.591 117.888 120.400 0.131 0.000 2.137 103 K HA -0.146 4.224 4.320 0.083 0.000 0.202 103 K C 1.419 178.061 176.600 0.070 0.000 1.052 103 K CA 2.334 58.672 56.287 0.084 0.000 0.961 103 K CB 0.116 32.650 32.500 0.056 0.000 0.741 103 K HN -0.277 7.856 8.250 0.139 0.200 0.452 104 A N -1.230 121.635 122.820 0.076 0.000 1.968 104 A HA -0.063 4.285 4.320 0.046 0.000 0.217 104 A C 1.313 178.928 177.584 0.053 0.000 1.169 104 A CA 2.280 54.352 52.037 0.058 0.000 0.638 104 A CB -0.321 18.715 19.000 0.059 0.000 0.812 104 A HN -0.422 7.685 8.150 0.093 0.099 0.446 105 A N -3.605 119.255 122.820 0.066 0.000 1.911 105 A HA 0.084 4.426 4.320 0.038 0.000 0.212 105 A C 0.761 178.375 177.584 0.050 0.000 1.189 105 A CA 0.489 52.557 52.037 0.052 0.000 0.639 105 A CB 0.825 19.859 19.000 0.056 0.000 0.839 105 A HN -0.125 8.059 8.150 0.087 0.019 0.449 106 G N -2.817 106.023 108.800 0.068 0.000 2.339 106 G HA2 -0.189 3.809 3.960 0.063 0.000 0.209 106 G HA3 -0.189 3.799 3.960 0.047 0.000 0.209 106 G C -0.907 174.039 174.900 0.077 0.000 1.015 106 G CA -0.100 45.038 45.100 0.063 0.000 0.635 106 G HN -0.202 8.019 8.290 0.086 0.121 0.499 107 I N 3.732 124.348 120.570 0.076 0.000 2.818 107 I HA -0.138 4.064 4.170 0.052 0.000 0.285 107 I C -1.828 174.372 176.117 0.139 0.000 1.160 107 I CA -0.106 61.237 61.300 0.072 0.000 1.370 107 I CB -0.402 37.620 38.000 0.036 0.000 1.440 107 I HN -0.394 7.782 8.210 0.067 0.075 0.555 108 V N 7.865 127.864 119.914 0.141 0.000 3.074 108 V HA 0.185 4.546 4.120 0.402 0.000 0.314 108 V C -0.987 175.224 176.094 0.194 0.000 1.117 108 V CA -2.897 59.547 62.300 0.241 0.000 1.014 108 V CB 3.712 35.652 31.823 0.194 0.000 1.057 108 V HN -0.623 7.626 8.190 0.098 0.000 0.438 109 I N 2.383 123.149 120.570 0.326 0.000 2.906 109 I HA -0.136 4.105 4.170 0.118 0.000 0.302 109 I C -0.174 176.014 176.117 0.117 0.000 1.220 109 I CA -1.026 60.403 61.300 0.215 0.000 1.441 109 I CB 0.348 38.533 38.000 0.307 0.000 1.336 109 I HN 0.079 8.632 8.210 0.571 0.000 0.565 110 P HA 0.111 4.559 4.420 0.046 0.000 0.231 110 P C -1.298 176.031 177.300 0.049 0.000 1.756 110 P CA -0.448 62.680 63.100 0.047 0.000 0.990 110 P CB -2.133 29.582 31.700 0.026 0.000 1.973 111 E N 1.131 121.367 120.200 0.060 0.000 1.999 111 E HA -0.190 4.189 4.350 0.049 0.000 0.296 111 E C -0.473 176.149 176.600 0.037 0.000 1.187 111 E CA -0.932 55.498 56.400 0.051 0.000 1.229 111 E CB -1.544 28.190 29.700 0.057 0.000 1.131 111 E HN 0.007 8.334 8.360 0.073 0.077 0.478 112 E N 0.000 120.218 120.200 0.031 0.000 2.725 112 E HA 0.000 4.363 4.350 0.021 0.000 0.291 112 E CA 0.000 56.414 56.400 0.024 0.000 0.976 112 E CB 0.000 29.713 29.700 0.021 0.000 0.812 112 E HN 0.000 8.337 8.360 0.031 0.042 0.440