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 1te4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADENKWVRR DVSTALSRMG DEAFEPLLES LSNEDWRIRG AAAWIIGNFQ DATA SEQUENCE DERAVEPLIK LLEDDSGFVR SGAARSLEQI GGERVRAAME KLAETGTGFA DATA SEQUENCE RKVAVNYLET H 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 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 A N -0.709 122.090 122.820 -0.035 0.000 2.436 2 A HA -0.258 4.041 4.320 -0.035 0.000 0.686 2 A C -2.023 175.519 177.584 -0.069 0.000 0.139 2 A CA 0.442 52.453 52.037 -0.043 0.000 0.026 2 A CB 0.060 19.039 19.000 -0.035 0.000 3.974 2 A HN -0.385 7.748 8.150 -0.028 0.000 0.548 3 D N -0.103 120.255 120.400 -0.069 0.000 2.339 3 D HA -0.062 4.515 4.640 -0.105 0.000 0.217 3 D C -0.131 176.099 176.300 -0.117 0.000 1.050 3 D CA 0.732 54.678 54.000 -0.091 0.000 0.856 3 D CB 0.413 41.172 40.800 -0.068 0.000 0.922 3 D HN 0.225 8.563 8.370 -0.053 0.000 0.518 4 E N -1.860 118.278 120.200 -0.104 0.000 2.489 4 E HA 0.096 4.373 4.350 -0.121 0.000 0.204 4 E C -0.975 175.537 176.600 -0.147 0.000 1.006 4 E CA -0.295 56.041 56.400 -0.106 0.000 0.936 4 E CB 0.398 30.068 29.700 -0.050 0.000 1.002 4 E HN -0.053 8.189 8.360 -0.081 0.070 0.488 5 N N -0.793 117.804 118.700 -0.171 0.000 2.607 5 N HA -0.009 4.551 4.740 -0.300 0.000 0.271 5 N C -0.793 174.568 175.510 -0.248 0.000 1.142 5 N CA 0.349 53.281 53.050 -0.197 0.000 0.810 5 N CB 0.020 38.487 38.487 -0.033 0.000 1.306 5 N HN -0.636 7.607 8.380 -0.145 0.050 0.536 6 K N 3.851 123.957 120.400 -0.489 0.000 2.244 6 K HA 0.152 4.358 4.320 -0.190 0.000 0.200 6 K C -0.193 176.314 176.600 -0.154 0.000 1.052 6 K CA 1.049 57.139 56.287 -0.327 0.000 0.980 6 K CB 0.425 32.691 32.500 -0.391 0.000 0.838 6 K HN 0.318 8.043 8.250 -0.874 0.000 0.481 7 W N -0.385 120.919 121.300 0.005 0.000 2.316 7 W HA 0.172 4.837 4.660 0.008 0.000 0.321 7 W C -1.255 175.272 176.519 0.014 0.000 1.203 7 W CA -1.851 55.499 57.345 0.008 0.000 1.214 7 W CB 0.445 29.910 29.460 0.007 0.000 1.169 7 W HN -0.461 7.106 8.180 -1.022 0.000 0.561 8 V N 2.574 122.658 119.914 0.282 0.000 2.923 8 V HA -0.001 4.236 4.120 0.196 0.000 0.261 8 V C -1.020 175.142 176.094 0.114 0.000 1.271 8 V CA -0.001 62.408 62.300 0.181 0.000 0.932 8 V CB 1.301 33.206 31.823 0.136 0.000 1.083 8 V HN -0.269 8.069 8.190 0.247 0.000 0.481 9 R N 1.484 122.038 120.500 0.089 0.000 3.946 9 R HA -0.487 3.881 4.340 0.046 0.000 0.329 9 R C -1.177 175.156 176.300 0.055 0.000 1.209 9 R CA 1.228 57.363 56.100 0.058 0.000 0.909 9 R CB -2.135 28.195 30.300 0.050 0.000 1.355 9 R HN 0.286 8.610 8.270 0.091 0.000 0.539 10 R N -1.655 118.889 120.500 0.073 0.000 2.413 10 R HA -0.130 4.246 4.340 0.059 0.000 0.333 10 R C -0.476 175.850 176.300 0.043 0.000 1.074 10 R CA 0.052 56.192 56.100 0.067 0.000 0.982 10 R CB -1.160 29.200 30.300 0.099 0.000 0.981 10 R HN -0.453 7.819 8.270 0.097 0.057 0.452 11 D N -0.007 120.413 120.400 0.033 0.000 2.705 11 D HA -0.384 4.268 4.640 0.020 0.000 0.187 11 D C -1.596 174.714 176.300 0.016 0.000 1.015 11 D CA 1.784 55.797 54.000 0.022 0.000 1.030 11 D CB -0.297 40.515 40.800 0.020 0.000 1.100 11 D HN -0.012 8.378 8.370 0.034 0.000 0.439 12 V N -3.711 116.214 119.914 0.018 0.000 3.336 12 V HA -0.042 4.082 4.120 0.007 0.000 0.304 12 V C -1.125 174.978 176.094 0.015 0.000 1.073 12 V CA -0.038 62.269 62.300 0.013 0.000 1.074 12 V CB 0.911 32.741 31.823 0.012 0.000 1.161 12 V HN -0.397 7.559 8.190 0.026 0.250 0.460 13 S N -2.155 113.551 115.700 0.011 0.000 2.348 13 S HA 0.127 4.606 4.470 0.014 0.000 0.276 13 S C -0.370 174.236 174.600 0.009 0.000 1.027 13 S CA 0.634 58.841 58.200 0.011 0.000 1.386 13 S CB 0.718 63.923 63.200 0.007 0.000 1.122 13 S HN 0.005 8.320 8.310 0.009 0.000 0.573 14 T N 3.886 118.445 114.554 0.007 0.000 2.865 14 T HA 0.166 4.518 4.350 0.003 0.000 0.302 14 T C 0.140 174.847 174.700 0.012 0.000 1.078 14 T CA -0.764 61.340 62.100 0.005 0.000 0.942 14 T CB 0.774 69.643 68.868 0.002 0.000 1.387 14 T HN -0.614 7.630 8.240 0.007 0.000 0.557 15 A N -0.010 122.817 122.820 0.011 0.000 1.896 15 A HA 0.130 4.465 4.320 0.024 0.000 0.213 15 A C 1.628 179.233 177.584 0.035 0.000 1.306 15 A CA 1.800 53.849 52.037 0.020 0.000 0.626 15 A CB -0.181 18.824 19.000 0.009 0.000 0.994 15 A HN 0.247 8.400 8.150 0.005 0.000 0.475 16 L N -3.994 117.249 121.223 0.033 0.000 2.478 16 L HA 0.044 4.439 4.340 0.091 0.000 0.223 16 L C 1.326 178.226 176.870 0.050 0.000 1.140 16 L CA 1.646 56.522 54.840 0.060 0.000 0.842 16 L CB -1.253 40.839 42.059 0.054 0.000 0.953 16 L HN -0.216 8.025 8.230 0.018 0.000 0.452 17 S N 0.126 115.841 115.700 0.025 0.000 2.368 17 S HA -0.274 4.201 4.470 0.008 0.000 0.226 17 S C 0.064 174.663 174.600 -0.002 0.000 1.044 17 S CA 2.331 60.537 58.200 0.010 0.000 1.062 17 S CB 0.057 63.259 63.200 0.003 0.000 0.931 17 S HN -0.054 8.211 8.310 0.020 0.057 0.440 18 R N -2.086 118.412 120.500 -0.003 0.000 3.146 18 R HA 0.091 4.398 4.340 -0.055 0.000 0.283 18 R C -2.348 173.928 176.300 -0.041 0.000 1.375 18 R CA 0.248 56.321 56.100 -0.045 0.000 1.029 18 R CB 0.304 30.559 30.300 -0.075 0.000 1.375 18 R HN -0.419 7.858 8.270 0.011 0.000 0.380 19 M N 2.069 121.661 119.600 -0.013 0.000 2.227 19 M HA 0.120 4.603 4.480 0.006 0.000 0.226 19 M C 1.256 177.563 176.300 0.012 0.000 1.423 19 M CA -0.375 54.939 55.300 0.023 0.000 1.055 19 M CB 1.623 34.278 32.600 0.092 0.000 1.572 19 M HN 0.351 8.651 8.290 0.017 0.000 0.567 20 G N -0.806 108.050 108.800 0.094 0.000 2.180 20 G HA2 -0.341 3.746 3.960 0.212 0.000 0.263 20 G HA3 -0.341 3.547 3.960 -0.120 0.000 0.263 20 G C -0.615 174.455 174.900 0.282 0.000 0.989 20 G CA 1.052 46.230 45.100 0.131 0.000 0.692 20 G HN 0.322 8.709 8.290 0.162 0.000 0.526 21 D N -3.144 117.406 120.400 0.251 0.000 1.874 21 D HA -0.052 4.646 4.640 0.097 0.000 0.411 21 D C 0.308 176.707 176.300 0.165 0.000 1.282 21 D CA 0.648 54.749 54.000 0.168 0.000 1.161 21 D CB 0.102 40.999 40.800 0.162 0.000 2.504 21 D HN -0.191 8.250 8.370 0.234 0.069 0.334 22 E N 0.605 120.891 120.200 0.144 0.000 2.338 22 E HA -0.132 4.281 4.350 0.104 0.000 0.197 22 E C 0.571 177.231 176.600 0.101 0.000 1.007 22 E CA 2.013 58.480 56.400 0.111 0.000 0.849 22 E CB -0.400 29.355 29.700 0.093 0.000 0.774 22 E HN 0.166 8.615 8.360 0.147 0.000 0.506 23 A N -3.259 119.637 122.820 0.127 0.000 2.308 23 A HA 0.161 4.516 4.320 0.058 0.000 0.217 23 A C 0.230 177.850 177.584 0.060 0.000 1.216 23 A CA 0.169 52.264 52.037 0.096 0.000 0.864 23 A CB -0.328 18.747 19.000 0.126 0.000 0.902 23 A HN -0.091 8.102 8.150 0.163 0.055 0.499 24 F N 0.967 120.822 119.950 -0.158 0.000 2.075 24 F HA -0.408 3.749 4.527 -0.616 0.000 0.297 24 F C 1.198 176.872 175.800 -0.209 0.000 1.113 24 F CA 2.823 60.621 58.000 -0.338 0.000 1.218 24 F CB 0.347 39.176 39.000 -0.285 0.000 0.984 24 F HN -0.235 7.999 8.300 0.216 0.195 0.472 25 E N -1.270 118.898 120.200 -0.052 0.000 2.017 25 E HA -0.247 3.980 4.350 -0.205 0.000 0.193 25 E C -0.805 175.721 176.600 -0.123 0.000 0.997 25 E CA 4.905 61.235 56.400 -0.116 0.000 0.804 25 E CB -1.861 27.822 29.700 -0.027 0.000 0.757 25 E HN -0.129 8.283 8.360 0.087 0.000 0.448 26 P HA -0.223 4.164 4.420 -0.056 0.000 0.220 26 P C 1.164 178.410 177.300 -0.091 0.000 1.144 26 P CA 2.545 65.609 63.100 -0.061 0.000 0.800 26 P CB -0.586 31.098 31.700 -0.027 0.000 0.772 27 L N -3.017 118.125 121.223 -0.134 0.000 2.095 27 L HA -0.102 4.175 4.340 -0.105 0.000 0.204 27 L C 1.152 177.900 176.870 -0.203 0.000 1.080 27 L CA 3.035 57.777 54.840 -0.163 0.000 0.759 27 L CB -0.267 41.657 42.059 -0.225 0.000 0.914 27 L HN -0.735 7.255 8.230 -0.144 0.153 0.439 28 L N -2.643 118.415 121.223 -0.276 0.000 2.217 28 L HA -0.199 3.990 4.340 -0.251 0.000 0.211 28 L C 2.151 178.931 176.870 -0.150 0.000 1.107 28 L CA 2.429 57.118 54.840 -0.251 0.000 0.783 28 L CB -0.424 41.449 42.059 -0.310 0.000 0.919 28 L HN -0.744 7.188 8.230 -0.320 0.107 0.442 29 E N 0.289 120.415 120.200 -0.123 0.000 2.072 29 E HA -0.299 4.005 4.350 -0.077 0.000 0.191 29 E C 2.389 178.944 176.600 -0.074 0.000 0.985 29 E CA 2.831 59.181 56.400 -0.084 0.000 0.801 29 E CB -0.598 29.061 29.700 -0.069 0.000 0.750 29 E HN 0.514 8.660 8.360 -0.135 0.133 0.452 30 S N -0.339 115.312 115.700 -0.082 0.000 2.469 30 S HA -0.193 4.235 4.470 -0.071 0.000 0.238 30 S C 2.282 176.844 174.600 -0.064 0.000 0.998 30 S CA 2.824 60.979 58.200 -0.076 0.000 0.957 30 S CB -0.293 62.855 63.200 -0.087 0.000 0.764 30 S HN -0.564 7.690 8.310 -0.093 0.000 0.514 31 L N -0.540 120.643 121.223 -0.065 0.000 2.456 31 L HA -0.160 4.160 4.340 -0.033 0.000 0.224 31 L C 0.513 177.364 176.870 -0.031 0.000 1.148 31 L CA 1.640 56.452 54.840 -0.046 0.000 0.825 31 L CB -0.499 41.524 42.059 -0.060 0.000 0.937 31 L HN -0.695 7.312 8.230 -0.082 0.174 0.450 32 S N -3.998 111.680 115.700 -0.036 0.000 2.539 32 S HA -0.011 4.450 4.470 -0.016 0.000 0.221 32 S C -0.251 174.337 174.600 -0.020 0.000 0.987 32 S CA -1.026 57.159 58.200 -0.024 0.000 0.929 32 S CB 0.223 63.406 63.200 -0.029 0.000 0.832 32 S HN -0.378 7.727 8.310 -0.047 0.177 0.492 33 N N 2.602 121.285 118.700 -0.027 0.000 2.492 33 N HA -0.066 4.657 4.740 -0.028 0.000 0.262 33 N C 0.529 176.035 175.510 -0.007 0.000 1.202 33 N CA 0.636 53.669 53.050 -0.029 0.000 0.926 33 N CB 0.885 39.341 38.487 -0.053 0.000 1.078 33 N HN -0.571 7.596 8.380 -0.036 0.192 0.454 34 E N 1.586 121.785 120.200 -0.002 0.000 2.268 34 E HA -0.153 4.216 4.350 0.032 0.000 0.195 34 E C -0.953 175.675 176.600 0.047 0.000 0.995 34 E CA 1.118 57.532 56.400 0.023 0.000 0.836 34 E CB 0.195 29.906 29.700 0.018 0.000 0.763 34 E HN 0.200 8.553 8.360 -0.012 0.000 0.491 35 D N -0.435 119.966 120.400 0.001 0.000 2.304 35 D HA 0.070 4.728 4.640 0.030 0.000 0.250 35 D C 0.836 177.127 176.300 -0.016 0.000 1.107 35 D CA 0.040 54.018 54.000 -0.037 0.000 0.885 35 D CB 0.527 41.238 40.800 -0.149 0.000 1.192 35 D HN -0.276 8.177 8.370 -0.027 -0.099 0.436 36 W N 2.395 123.670 121.300 -0.043 0.000 2.640 36 W HA -0.052 4.578 4.660 -0.050 0.000 0.268 36 W C 0.401 176.846 176.519 -0.124 0.000 1.263 36 W CA 1.490 58.807 57.345 -0.046 0.000 1.344 36 W CB -0.328 29.140 29.460 0.012 0.000 1.093 36 W HN 0.259 8.449 8.180 0.016 0.000 0.603 37 R N 1.633 121.553 120.500 -0.967 0.000 2.081 37 R HA -0.382 3.361 4.340 -0.995 0.000 0.235 37 R C 1.825 177.708 176.300 -0.695 0.000 1.131 37 R CA 3.574 59.092 56.100 -0.971 0.000 0.960 37 R CB -0.111 29.620 30.300 -0.949 0.000 0.856 37 R HN -0.287 7.241 8.270 -1.235 0.000 0.436 38 I N -2.838 117.454 120.570 -0.463 0.000 2.400 38 I HA -0.293 3.657 4.170 -0.368 0.000 0.248 38 I C 1.517 177.459 176.117 -0.292 0.000 1.109 38 I CA 2.631 63.726 61.300 -0.341 0.000 1.425 38 I CB -0.302 37.564 38.000 -0.223 0.000 1.094 38 I HN -0.223 7.735 8.210 -0.420 0.000 0.425 39 R N 0.401 120.774 120.500 -0.211 0.000 2.200 39 R HA -0.304 4.091 4.340 -0.097 -0.112 0.234 39 R C 2.154 178.380 176.300 -0.124 0.000 1.127 39 R CA 3.148 59.180 56.100 -0.113 0.000 0.989 39 R CB -0.347 29.941 30.300 -0.020 0.000 0.869 39 R HN -0.641 7.511 8.270 -0.197 0.000 0.459 40 G N -2.013 106.593 108.800 -0.324 0.000 2.464 40 G HA2 -0.271 3.724 3.960 0.058 0.000 0.214 40 G HA3 -0.271 2.997 3.960 -1.154 0.000 0.214 40 G C 0.415 175.163 174.900 -0.253 0.000 1.218 40 G CA 1.412 46.271 45.100 -0.401 0.000 0.794 40 G HN -0.406 7.577 8.290 -0.446 0.040 0.542 41 A N 1.633 124.100 122.820 -0.589 0.000 1.958 41 A HA -0.392 3.841 4.320 -0.146 0.000 0.221 41 A C 1.813 179.427 177.584 0.049 0.000 1.178 41 A CA 2.980 54.889 52.037 -0.214 0.000 0.642 41 A CB -0.835 18.021 19.000 -0.241 0.000 0.816 41 A HN -0.594 6.992 8.150 -0.940 0.000 0.453 42 A N -2.137 120.672 122.820 -0.018 0.000 1.865 42 A HA -0.484 3.846 4.320 0.017 0.000 0.217 42 A C 1.416 179.056 177.584 0.094 0.000 1.191 42 A CA 3.173 55.220 52.037 0.016 0.000 0.623 42 A CB -0.726 18.247 19.000 -0.044 0.000 0.826 42 A HN -0.527 7.539 8.150 -0.114 0.016 0.444 43 A N -1.601 121.302 122.820 0.137 0.000 1.972 43 A HA -0.212 4.157 4.320 0.080 0.000 0.219 43 A C 2.125 179.839 177.584 0.217 0.000 1.169 43 A CA 2.537 54.667 52.037 0.156 0.000 0.635 43 A CB -0.884 18.219 19.000 0.171 0.000 0.810 43 A HN -0.447 7.772 8.150 0.116 0.000 0.446 44 W N -3.782 117.566 121.300 0.080 0.000 2.402 44 W HA -0.198 4.540 4.660 0.129 0.000 0.286 44 W C 1.451 178.039 176.519 0.116 0.000 1.221 44 W CA 3.635 61.054 57.345 0.123 0.000 1.257 44 W CB -0.102 29.466 29.460 0.181 0.000 1.120 44 W HN -0.230 8.168 8.180 0.572 0.125 0.551 45 I N -3.978 116.790 120.570 0.330 0.000 3.645 45 I HA -0.064 4.532 4.170 0.278 -0.259 0.300 45 I C 2.232 178.557 176.117 0.345 0.000 1.260 45 I CA 0.940 62.420 61.300 0.299 0.000 1.365 45 I CB 0.587 38.757 38.000 0.283 0.000 1.077 45 I HN -0.329 7.948 8.210 0.311 0.119 0.439 46 I N 2.058 122.766 120.570 0.231 0.000 2.335 46 I HA -0.427 3.836 4.170 0.155 0.000 0.251 46 I C 1.374 177.656 176.117 0.276 0.000 1.129 46 I CA 3.840 65.250 61.300 0.182 0.000 1.402 46 I CB -0.075 37.943 38.000 0.029 0.000 1.069 46 I HN 0.443 8.671 8.210 0.188 0.095 0.424 47 G N -3.124 105.793 108.800 0.195 0.000 2.572 47 G HA2 -0.180 3.869 3.960 0.148 0.000 0.216 47 G HA3 -0.180 3.825 3.960 0.074 0.000 0.216 47 G C 0.569 175.578 174.900 0.182 0.000 1.133 47 G CA 1.154 46.345 45.100 0.151 0.000 0.791 47 G HN -0.213 8.154 8.290 0.157 0.017 0.538 48 N N 0.434 119.271 118.700 0.228 0.000 2.550 48 N HA -0.180 4.588 4.740 0.048 0.000 0.186 48 N C 0.067 175.577 175.510 0.000 0.000 1.110 48 N CA 1.268 54.375 53.050 0.095 0.000 0.912 48 N CB 0.062 38.573 38.487 0.040 0.000 0.968 48 N HN -0.343 8.039 8.380 0.289 0.171 0.448 49 F N -2.949 117.060 119.950 0.099 0.000 2.656 49 F HA 0.087 4.624 4.527 0.016 0.000 0.291 49 F C -1.005 174.824 175.800 0.049 0.000 1.122 49 F CA 0.803 58.845 58.000 0.070 0.000 1.427 49 F CB 0.835 39.932 39.000 0.161 0.000 1.125 49 F HN -0.849 7.713 8.300 0.567 0.078 0.583 50 Q N -2.450 117.496 119.800 0.244 0.000 2.460 50 Q HA -0.380 4.046 4.340 0.142 0.000 0.311 50 Q C -1.193 174.902 176.000 0.159 0.000 1.396 50 Q CA 0.840 56.736 55.803 0.155 0.000 0.838 50 Q CB -2.199 26.594 28.738 0.092 0.000 1.140 50 Q HN -0.407 7.919 8.270 0.272 0.107 0.415 51 D N -2.304 118.229 120.400 0.222 0.000 2.493 51 D HA 0.222 4.948 4.640 0.142 0.000 0.239 51 D C 0.711 177.123 176.300 0.187 0.000 1.049 51 D CA -1.911 52.215 54.000 0.210 0.000 1.008 51 D CB 2.858 43.836 40.800 0.296 0.000 1.398 51 D HN -0.570 7.964 8.370 0.274 0.000 0.513 52 E N 2.733 123.023 120.200 0.151 0.000 2.204 52 E HA -0.378 4.022 4.350 0.084 0.000 0.195 52 E C 1.367 178.021 176.600 0.090 0.000 0.990 52 E CA 2.669 59.130 56.400 0.103 0.000 0.821 52 E CB -0.176 29.573 29.700 0.081 0.000 0.750 52 E HN 0.456 8.903 8.360 0.146 0.000 0.477 53 R N -1.190 119.391 120.500 0.135 0.000 2.285 53 R HA -0.248 4.078 4.340 -0.023 0.000 0.213 53 R C 0.219 176.484 176.300 -0.058 0.000 1.068 53 R CA 1.861 57.963 56.100 0.004 0.000 1.004 53 R CB -0.176 30.063 30.300 -0.101 0.000 0.873 53 R HN -0.317 8.389 8.270 0.240 -0.292 0.467 54 A N -4.383 118.465 122.820 0.047 0.000 2.252 54 A HA 0.253 4.554 4.320 -0.031 0.000 0.213 54 A C 1.095 178.693 177.584 0.024 0.000 1.188 54 A CA 0.778 52.834 52.037 0.032 0.000 0.863 54 A CB 0.712 19.785 19.000 0.121 0.000 0.893 54 A HN -0.387 7.637 8.150 0.123 0.200 0.495 55 V N 0.714 120.647 119.914 0.032 0.000 2.270 55 V HA -0.476 3.653 4.120 0.015 0.000 0.245 55 V C 1.421 177.516 176.094 0.002 0.000 1.043 55 V CA 4.241 66.553 62.300 0.020 0.000 1.014 55 V CB -0.527 31.315 31.823 0.032 0.000 0.645 55 V HN -0.470 7.612 8.190 0.049 0.137 0.447 56 E N 0.032 120.231 120.200 -0.002 0.000 2.058 56 E HA -0.233 4.115 4.350 -0.005 0.000 0.194 56 E C -0.868 175.723 176.600 -0.014 0.000 0.997 56 E CA 4.951 61.346 56.400 -0.009 0.000 0.801 56 E CB -1.444 28.247 29.700 -0.014 0.000 0.746 56 E HN -0.703 7.658 8.360 0.001 0.000 0.450 57 P HA -0.302 4.108 4.420 -0.018 0.000 0.217 57 P C 1.559 178.855 177.300 -0.007 0.000 1.162 57 P CA 2.942 66.031 63.100 -0.018 0.000 0.901 57 P CB -0.534 31.150 31.700 -0.027 0.000 0.793 58 L N -5.993 115.222 121.223 -0.014 0.000 2.083 58 L HA -0.345 3.985 4.340 -0.016 0.000 0.209 58 L C 2.353 179.211 176.870 -0.020 0.000 1.083 58 L CA 2.658 57.484 54.840 -0.024 0.000 0.752 58 L CB -1.095 40.931 42.059 -0.054 0.000 0.899 58 L HN -0.879 7.341 8.230 -0.017 0.000 0.433 59 I N -1.216 119.345 120.570 -0.016 0.000 2.099 59 I HA -0.425 3.736 4.170 -0.016 0.000 0.239 59 I C 1.615 177.730 176.117 -0.004 0.000 1.066 59 I CA 2.667 63.960 61.300 -0.011 0.000 1.324 59 I CB -1.017 36.980 38.000 -0.006 0.000 1.037 59 I HN -0.235 7.852 8.210 -0.015 0.114 0.401 60 K N -1.689 118.712 120.400 0.001 0.000 2.062 60 K HA -0.186 4.138 4.320 0.006 0.000 0.205 60 K C 3.151 179.762 176.600 0.018 0.000 1.051 60 K CA 2.278 58.569 56.287 0.008 0.000 0.941 60 K CB -0.060 32.443 32.500 0.006 0.000 0.719 60 K HN -0.749 7.500 8.250 -0.002 0.000 0.440 61 L N 0.928 122.166 121.223 0.024 0.000 1.989 61 L HA -0.220 4.386 4.340 0.056 -0.233 0.211 61 L C 2.509 179.409 176.870 0.050 0.000 1.071 61 L CA 2.583 57.450 54.840 0.046 0.000 0.749 61 L CB -0.406 41.686 42.059 0.055 0.000 0.890 61 L HN 0.013 8.252 8.230 0.015 0.000 0.431 62 L N -5.861 115.380 121.223 0.029 0.000 2.447 62 L HA -0.352 4.019 4.340 0.052 0.000 0.225 62 L C 1.320 178.209 176.870 0.031 0.000 1.148 62 L CA 2.237 57.093 54.840 0.026 0.000 0.808 62 L CB -0.805 41.245 42.059 -0.016 0.000 0.928 62 L HN -0.182 8.055 8.230 0.013 0.000 0.448 63 E N -3.089 117.127 120.200 0.027 0.000 2.413 63 E HA 0.030 4.394 4.350 0.023 0.000 0.203 63 E C 0.689 177.305 176.600 0.028 0.000 0.957 63 E CA 0.434 56.848 56.400 0.023 0.000 0.950 63 E CB 0.416 30.123 29.700 0.013 0.000 0.957 63 E HN -0.617 7.546 8.360 0.025 0.212 0.497 64 D N -0.642 119.780 120.400 0.036 0.000 2.117 64 D HA -0.204 4.450 4.640 0.023 0.000 0.197 64 D C 0.624 176.940 176.300 0.027 0.000 0.987 64 D CA 3.430 57.450 54.000 0.034 0.000 0.829 64 D CB 0.435 41.265 40.800 0.050 0.000 0.961 64 D HN -0.240 8.012 8.370 0.041 0.143 0.460 65 D N -4.128 116.299 120.400 0.045 0.000 2.945 65 D HA -0.243 4.439 4.640 0.070 0.000 0.225 65 D C -0.358 175.938 176.300 -0.006 0.000 1.158 65 D CA 1.236 55.258 54.000 0.037 0.000 0.805 65 D CB -0.679 40.133 40.800 0.021 0.000 1.098 65 D HN -0.403 7.995 8.370 0.064 0.011 0.426 66 S N -1.671 114.034 115.700 0.009 0.000 2.754 66 S HA -0.079 4.292 4.470 -0.165 0.000 0.223 66 S C 0.510 175.079 174.600 -0.051 0.000 0.951 66 S CA 0.869 59.030 58.200 -0.065 0.000 0.954 66 S CB -0.166 63.042 63.200 0.013 0.000 0.780 66 S HN 0.037 8.347 8.310 0.053 0.032 0.509 67 G N 1.415 110.228 108.800 0.022 0.000 3.274 67 G HA2 -0.514 3.469 3.960 0.038 0.000 0.313 67 G HA3 -0.514 3.440 3.960 -0.010 0.000 0.313 67 G C 1.056 176.138 174.900 0.303 0.000 1.295 67 G CA 0.998 46.142 45.100 0.074 0.000 1.004 67 G HN -0.458 7.734 8.290 0.029 0.116 0.614 68 F N 4.239 124.357 119.950 0.280 0.000 2.120 68 F HA -0.248 4.556 4.527 0.462 0.000 0.300 68 F C 1.564 177.642 175.800 0.464 0.000 1.095 68 F CA 1.828 60.084 58.000 0.427 0.000 1.249 68 F CB 0.075 39.358 39.000 0.472 0.000 0.995 68 F HN -0.480 8.111 8.300 0.485 0.000 0.480 69 V N -2.548 117.708 119.914 0.569 0.000 2.453 69 V HA -0.462 3.871 4.120 0.356 0.000 0.247 69 V C 2.037 178.302 176.094 0.285 0.000 1.048 69 V CA 4.025 66.542 62.300 0.362 0.000 1.049 69 V CB -0.190 31.783 31.823 0.250 0.000 0.672 69 V HN -0.792 7.718 8.190 0.546 0.007 0.457 70 R N 0.172 120.821 120.500 0.248 0.000 2.051 70 R HA -0.141 4.340 4.340 0.141 -0.056 0.225 70 R C 2.331 178.755 176.300 0.206 0.000 1.155 70 R CA 2.959 59.168 56.100 0.183 0.000 0.945 70 R CB -0.278 30.112 30.300 0.151 0.000 0.840 70 R HN 0.001 8.345 8.270 0.254 0.078 0.432 71 S N -1.199 114.652 115.700 0.252 0.000 2.402 71 S HA -0.278 4.408 4.470 0.361 0.000 0.233 71 S C 2.216 176.869 174.600 0.088 0.000 1.030 71 S CA 3.355 61.700 58.200 0.241 0.000 1.003 71 S CB -0.694 62.611 63.200 0.175 0.000 0.813 71 S HN 0.293 8.654 8.310 0.242 0.095 0.477 72 G N -1.029 107.880 108.800 0.182 0.000 2.422 72 G HA2 -0.222 3.006 3.960 -1.220 0.000 0.218 72 G HA3 -0.222 3.903 3.960 0.121 -0.093 0.218 72 G C 0.333 175.067 174.900 -0.277 0.000 1.146 72 G CA 1.607 46.524 45.100 -0.304 0.000 0.769 72 G HN -0.501 8.021 8.290 0.429 0.026 0.547 73 A N 2.123 124.916 122.820 -0.045 0.000 1.933 73 A HA -0.204 4.077 4.320 -0.065 0.000 0.218 73 A C 1.544 179.050 177.584 -0.130 0.000 1.175 73 A CA 2.478 54.477 52.037 -0.062 0.000 0.628 73 A CB -0.658 18.339 19.000 -0.006 0.000 0.814 73 A HN -0.389 7.699 8.150 0.065 0.101 0.444 74 A N -0.642 122.113 122.820 -0.110 0.000 1.851 74 A HA -0.413 3.794 4.320 -0.188 0.000 0.216 74 A C 2.125 179.581 177.584 -0.213 0.000 1.195 74 A CA 2.978 54.926 52.037 -0.149 0.000 0.622 74 A CB -0.528 18.443 19.000 -0.049 0.000 0.831 74 A HN -0.671 7.352 8.150 -0.042 0.102 0.444 75 R N -2.667 117.693 120.500 -0.233 0.000 2.159 75 R HA -0.316 3.922 4.340 -0.170 0.000 0.237 75 R C 2.061 178.224 176.300 -0.227 0.000 1.131 75 R CA 2.590 58.540 56.100 -0.250 0.000 0.982 75 R CB -0.891 29.169 30.300 -0.399 0.000 0.868 75 R HN -0.498 7.622 8.270 -0.249 0.000 0.453 76 S N 0.510 116.070 115.700 -0.234 0.000 2.383 76 S HA -0.319 4.229 4.470 -0.109 -0.143 0.229 76 S C 1.696 176.203 174.600 -0.155 0.000 1.030 76 S CA 2.964 61.075 58.200 -0.149 0.000 1.002 76 S CB -0.184 62.952 63.200 -0.107 0.000 0.829 76 S HN -0.635 7.383 8.310 -0.261 0.136 0.467 77 L N 0.712 121.758 121.223 -0.295 0.000 1.970 77 L HA -0.408 3.748 4.340 -0.308 0.000 0.212 77 L C 1.500 178.187 176.870 -0.305 0.000 1.071 77 L CA 3.635 58.175 54.840 -0.500 0.000 0.751 77 L CB -0.366 41.005 42.059 -1.146 0.000 0.889 77 L HN -0.634 7.397 8.230 -0.316 0.009 0.432 78 E N -3.249 116.819 120.200 -0.220 0.000 2.187 78 E HA -0.485 4.205 4.350 0.567 0.000 0.199 78 E C 2.480 179.149 176.600 0.115 0.000 1.004 78 E CA 2.782 59.286 56.400 0.172 0.000 0.813 78 E CB -0.482 29.284 29.700 0.110 0.000 0.736 78 E HN -0.409 7.734 8.360 -0.360 0.000 0.468 79 Q N -2.789 117.025 119.800 0.024 0.000 2.079 79 Q HA -0.243 4.120 4.340 0.037 0.000 0.200 79 Q C 1.886 177.921 176.000 0.058 0.000 0.974 79 Q CA 2.127 57.950 55.803 0.032 0.000 0.840 79 Q CB 0.071 28.815 28.738 0.009 0.000 0.898 79 Q HN -0.637 7.476 8.270 -0.040 0.133 0.430 80 I N -3.560 117.049 120.570 0.066 0.000 2.141 80 I HA -0.294 4.063 4.170 0.074 -0.143 0.236 80 I C 0.785 176.976 176.117 0.122 0.000 1.071 80 I CA 1.286 62.638 61.300 0.087 0.000 1.345 80 I CB 0.853 38.902 38.000 0.082 0.000 1.066 80 I HN -0.544 7.593 8.210 0.035 0.094 0.406 81 G N -0.286 108.640 108.800 0.210 0.000 3.347 81 G HA2 -0.381 3.775 3.960 0.326 0.000 0.597 81 G HA3 -0.381 3.675 3.960 0.160 0.000 0.597 81 G C -1.436 173.551 174.900 0.146 0.000 0.831 81 G CA 0.246 45.478 45.100 0.219 0.000 0.778 81 G HN -0.227 8.216 8.290 0.254 0.000 0.459 82 G N 1.441 110.332 108.800 0.152 0.000 2.362 82 G HA2 -0.121 3.873 3.960 0.057 0.000 0.288 82 G HA3 -0.121 3.886 3.960 0.079 0.000 0.288 82 G C -1.415 173.551 174.900 0.111 0.000 1.305 82 G CA -0.374 44.783 45.100 0.096 0.000 0.910 82 G HN -0.887 7.398 8.290 0.188 0.118 0.518 83 E N -1.713 118.532 120.200 0.074 0.000 2.150 83 E HA -0.363 4.040 4.350 0.087 0.000 0.193 83 E C 1.831 178.479 176.600 0.080 0.000 0.985 83 E CA 2.366 58.810 56.400 0.073 0.000 0.814 83 E CB 0.089 29.816 29.700 0.045 0.000 0.752 83 E HN 0.539 8.928 8.360 0.048 0.000 0.466 84 R N -0.444 120.103 120.500 0.079 0.000 2.103 84 R HA -0.309 4.068 4.340 0.062 0.000 0.234 84 R C 2.482 178.835 176.300 0.088 0.000 1.132 84 R CA 2.553 58.699 56.100 0.075 0.000 0.925 84 R CB -1.580 28.764 30.300 0.073 0.000 0.842 84 R HN 0.298 8.590 8.270 0.074 0.023 0.430 85 V N -1.768 118.218 119.914 0.120 0.000 2.809 85 V HA -0.261 3.900 4.120 0.069 0.000 0.256 85 V C 1.329 177.541 176.094 0.196 0.000 1.080 85 V CA 2.496 64.873 62.300 0.129 0.000 1.102 85 V CB -1.016 30.884 31.823 0.128 0.000 0.705 85 V HN -0.304 7.966 8.190 0.133 0.000 0.475 86 R N 0.256 120.876 120.500 0.200 0.000 2.159 86 R HA -0.367 4.110 4.340 0.228 0.000 0.237 86 R C 1.327 177.692 176.300 0.108 0.000 1.131 86 R CA 3.154 59.353 56.100 0.165 0.000 0.982 86 R CB -0.225 30.139 30.300 0.107 0.000 0.868 86 R HN -0.430 7.794 8.270 0.172 0.149 0.453 87 A N -3.560 119.310 122.820 0.084 0.000 2.030 87 A HA 0.128 4.678 4.320 0.047 -0.201 0.215 87 A C 0.919 178.529 177.584 0.044 0.000 1.164 87 A CA 1.818 53.887 52.037 0.054 0.000 0.697 87 A CB -0.297 18.729 19.000 0.044 0.000 0.827 87 A HN -0.563 7.603 8.150 0.089 0.037 0.457 88 A N -0.072 122.777 122.820 0.048 0.000 1.873 88 A HA -0.230 4.096 4.320 0.011 0.000 0.215 88 A C 1.942 179.533 177.584 0.012 0.000 1.186 88 A CA 3.048 55.096 52.037 0.018 0.000 0.616 88 A CB -0.463 18.533 19.000 -0.007 0.000 0.823 88 A HN -0.327 7.701 8.150 0.067 0.162 0.442 89 M N -3.741 115.886 119.600 0.045 0.000 2.296 89 M HA -0.307 4.172 4.480 -0.001 0.000 0.265 89 M C 1.768 178.088 176.300 0.034 0.000 1.064 89 M CA 2.801 58.130 55.300 0.048 0.000 1.109 89 M CB -0.974 31.728 32.600 0.171 0.000 1.396 89 M HN -0.139 8.205 8.290 0.090 0.000 0.430 90 E N 0.183 120.406 120.200 0.038 0.000 2.150 90 E HA -0.336 4.024 4.350 0.016 0.000 0.193 90 E C 2.105 178.711 176.600 0.011 0.000 0.985 90 E CA 2.484 58.897 56.400 0.021 0.000 0.814 90 E CB -0.510 29.204 29.700 0.024 0.000 0.752 90 E HN -0.371 7.901 8.360 0.053 0.120 0.466 91 K N -1.165 119.240 120.400 0.010 0.000 2.228 91 K HA -0.146 4.176 4.320 0.004 0.000 0.202 91 K C 2.118 178.716 176.600 -0.004 0.000 1.051 91 K CA 1.882 58.171 56.287 0.003 0.000 0.960 91 K CB -0.138 32.364 32.500 0.004 0.000 0.743 91 K HN -0.595 7.541 8.250 0.015 0.123 0.458 92 L N -0.960 120.258 121.223 -0.009 0.000 2.209 92 L HA 0.320 4.650 4.340 -0.017 0.000 0.207 92 L C 2.108 178.966 176.870 -0.020 0.000 1.094 92 L CA 2.051 56.879 54.840 -0.020 0.000 0.790 92 L CB -0.226 41.812 42.059 -0.036 0.000 0.932 92 L HN -0.556 7.539 8.230 -0.006 0.131 0.447 93 A N -0.865 121.946 122.820 -0.015 0.000 2.070 93 A HA -0.244 4.061 4.320 -0.024 0.000 0.220 93 A C 1.376 178.953 177.584 -0.012 0.000 1.159 93 A CA 2.529 54.557 52.037 -0.016 0.000 0.656 93 A CB -0.934 18.061 19.000 -0.009 0.000 0.800 93 A HN 0.151 8.108 8.150 -0.008 0.188 0.453 94 E N -3.382 116.814 120.200 -0.008 0.000 2.230 94 E HA -0.135 4.212 4.350 -0.006 0.000 0.192 94 E C 0.899 177.495 176.600 -0.006 0.000 0.987 94 E CA 1.969 58.365 56.400 -0.006 0.000 0.841 94 E CB 0.434 30.133 29.700 -0.003 0.000 0.783 94 E HN -0.114 8.090 8.360 -0.007 0.152 0.481 95 T N -3.674 110.875 114.554 -0.008 0.000 3.228 95 T HA 0.217 4.564 4.350 -0.005 0.000 0.278 95 T C 0.161 174.855 174.700 -0.011 0.000 1.014 95 T CA -1.284 60.812 62.100 -0.007 0.000 0.904 95 T CB 0.510 69.375 68.868 -0.005 0.000 1.110 95 T HN -0.596 7.487 8.240 -0.010 0.150 0.541 96 G N 2.127 110.917 108.800 -0.016 0.000 2.248 96 G HA2 -0.239 3.715 3.960 -0.034 0.000 0.260 96 G HA3 -0.239 3.704 3.960 -0.029 0.000 0.260 96 G C -0.979 173.912 174.900 -0.015 0.000 1.214 96 G CA 0.941 46.026 45.100 -0.025 0.000 0.979 96 G HN -0.843 7.260 8.290 -0.015 0.178 0.454 97 T N 4.422 118.969 114.554 -0.011 0.000 2.971 97 T HA 0.040 4.392 4.350 0.003 0.000 0.304 97 T C 0.021 174.734 174.700 0.020 0.000 1.038 97 T CA -0.682 61.420 62.100 0.004 0.000 1.007 97 T CB 1.840 70.714 68.868 0.010 0.000 1.055 97 T HN -0.576 7.654 8.240 -0.018 0.000 0.451 98 G N 6.617 115.436 108.800 0.031 0.000 2.596 98 G HA2 -0.453 3.544 3.960 0.061 0.000 0.295 98 G HA3 -0.453 3.558 3.960 0.084 0.000 0.295 98 G C -0.203 174.752 174.900 0.091 0.000 1.240 98 G CA 0.804 45.944 45.100 0.067 0.000 0.985 98 G HN 0.118 8.421 8.290 0.021 0.000 0.555 99 F N 4.139 124.087 119.950 -0.003 0.000 2.234 99 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 99 F C 0.470 176.268 175.800 -0.003 0.000 1.087 99 F CA 1.733 59.732 58.000 -0.002 0.000 1.340 99 F CB -0.119 38.880 39.000 -0.002 0.000 1.031 99 F HN 0.114 8.577 8.300 0.270 0.000 0.500 100 A N -1.306 121.474 122.820 -0.066 0.000 2.032 100 A HA -0.404 3.774 4.320 -0.235 0.000 0.221 100 A C 1.520 178.975 177.584 -0.216 0.000 1.165 100 A CA 2.936 54.878 52.037 -0.158 0.000 0.645 100 A CB -0.977 18.014 19.000 -0.015 0.000 0.807 100 A HN -0.102 8.097 8.150 0.118 0.021 0.453 101 R N -1.928 118.477 120.500 -0.159 0.000 2.052 101 R HA -0.286 3.995 4.340 -0.099 0.000 0.226 101 R C 1.466 177.666 176.300 -0.166 0.000 1.145 101 R CA 3.036 59.062 56.100 -0.122 0.000 0.952 101 R CB -0.052 30.208 30.300 -0.065 0.000 0.847 101 R HN -0.599 7.571 8.270 -0.111 0.033 0.431 102 K N -0.282 119.996 120.400 -0.204 0.000 2.228 102 K HA -0.320 3.934 4.320 -0.110 0.000 0.205 102 K C 2.513 178.967 176.600 -0.244 0.000 1.045 102 K CA 2.987 59.160 56.287 -0.191 0.000 0.931 102 K CB -0.452 31.950 32.500 -0.163 0.000 0.727 102 K HN -0.659 7.479 8.250 -0.186 0.000 0.458 103 V N -0.552 119.119 119.914 -0.405 0.000 2.220 103 V HA -0.521 3.403 4.120 -0.327 0.000 0.246 103 V C 1.484 177.509 176.094 -0.115 0.000 1.049 103 V CA 3.763 65.862 62.300 -0.336 0.000 1.003 103 V CB -0.259 31.314 31.823 -0.417 0.000 0.634 103 V HN -0.502 7.336 8.190 -0.516 0.042 0.444 104 A N -1.040 121.725 122.820 -0.092 0.000 1.845 104 A HA -0.400 3.969 4.320 0.081 0.000 0.215 104 A C 1.988 179.597 177.584 0.043 0.000 1.195 104 A CA 3.207 55.253 52.037 0.015 0.000 0.616 104 A CB -1.058 17.934 19.000 -0.014 0.000 0.832 104 A HN -0.545 7.519 8.150 -0.142 0.000 0.443 105 V N -1.555 118.348 119.914 -0.019 0.000 2.252 105 V HA -0.456 3.647 4.120 -0.028 0.000 0.249 105 V C 1.751 177.826 176.094 -0.032 0.000 1.056 105 V CA 4.108 66.390 62.300 -0.030 0.000 1.022 105 V CB -0.703 31.095 31.823 -0.042 0.000 0.641 105 V HN -0.308 7.854 8.190 -0.047 0.000 0.445 106 N N -2.309 116.376 118.700 -0.026 0.000 2.270 106 N HA -0.235 4.482 4.740 -0.038 0.000 0.181 106 N C 2.365 177.874 175.510 -0.002 0.000 1.016 106 N CA 2.191 55.228 53.050 -0.021 0.000 0.870 106 N CB 0.256 38.733 38.487 -0.016 0.000 0.979 106 N HN -0.421 7.826 8.380 -0.041 0.108 0.431 107 Y N 2.833 123.082 120.300 -0.084 0.000 2.114 107 Y HA -0.349 4.166 4.550 -0.059 0.000 0.284 107 Y C 1.537 177.391 175.900 -0.076 0.000 1.143 107 Y CA 3.141 61.198 58.100 -0.071 0.000 1.135 107 Y CB -0.034 38.383 38.460 -0.071 0.000 0.980 107 Y HN -0.463 7.778 8.280 0.130 0.117 0.499 108 L N -4.720 116.282 121.223 -0.368 0.000 2.351 108 L HA -0.177 3.725 4.340 -0.730 0.000 0.220 108 L C 2.177 178.765 176.870 -0.470 0.000 1.127 108 L CA 2.308 56.861 54.840 -0.478 0.000 0.786 108 L CB -1.209 40.719 42.059 -0.218 0.000 0.914 108 L HN -0.219 7.975 8.230 -0.059 0.000 0.443 109 E N -0.700 119.304 120.200 -0.326 0.000 2.401 109 E HA -0.237 3.955 4.350 -0.263 0.000 0.199 109 E C 0.714 177.141 176.600 -0.288 0.000 1.023 109 E CA 2.240 58.484 56.400 -0.260 0.000 0.859 109 E CB -0.029 29.586 29.700 -0.142 0.000 0.780 109 E HN -0.386 7.638 8.360 -0.250 0.186 0.523 110 T N -2.745 111.597 114.554 -0.354 0.000 3.170 110 T HA 0.247 4.553 4.350 -0.074 0.000 0.288 110 T C -0.985 173.617 174.700 -0.163 0.000 0.992 110 T CA -0.136 61.847 62.100 -0.195 0.000 0.909 110 T CB 0.911 69.714 68.868 -0.108 0.000 1.133 110 T HN -0.185 7.589 8.240 -0.472 0.183 0.530 111 H N 0.000 118.847 119.070 -0.372 0.000 2.539 111 H HA 0.000 4.381 4.556 -0.292 0.000 0.296 111 H CA 0.000 55.858 56.048 -0.317 0.000 1.023 111 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 111 H HN 0.000 7.656 8.280 -0.691 0.209 0.496