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 1hce_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGNRAFKSHH GHFLSAEGEA VKTHHGHHDH HTHFHVENHG GKVALKTHCG DATA SEQUENCE KYLSIGDHKQ VYLSHHLHGD HSLFHLEHHG GKVSIKGHHH HYISADHHGH DATA SEQUENCE VSTKEHHDHD TTFEEIII 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 4.636 4.480 0.259 0.000 0.227 1 M C 0.000 176.435 176.300 0.225 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.690 32.600 0.150 0.000 1.302 2 G N 0.264 109.244 108.800 0.300 0.000 2.706 2 G HA2 0.328 4.378 3.960 0.149 0.000 0.297 2 G HA3 0.328 4.456 3.960 0.279 0.000 0.297 2 G C -3.210 171.766 174.900 0.126 0.000 1.403 2 G CA -0.079 45.154 45.100 0.221 0.000 0.954 2 G HN -0.198 8.363 8.290 0.452 0.000 0.500 3 N N 2.180 120.873 118.700 -0.012 0.000 2.646 3 N HA 0.278 5.018 4.740 -0.166 -0.100 0.296 3 N C -1.570 173.890 175.510 -0.083 0.000 1.886 3 N CA -0.261 52.681 53.050 -0.180 0.000 0.855 3 N CB -0.134 38.124 38.487 -0.382 0.000 1.336 3 N HN 0.348 8.746 8.380 0.031 0.000 0.496 4 R N -1.974 118.587 120.500 0.102 0.000 4.004 4 R HA 0.118 4.551 4.340 0.155 0.000 0.094 4 R C -2.696 173.773 176.300 0.281 0.000 0.751 4 R CA 0.340 56.548 56.100 0.180 0.000 0.578 4 R CB 2.473 32.874 30.300 0.169 0.000 0.697 4 R HN 0.092 8.457 8.270 0.158 0.000 0.350 5 A N -3.670 119.369 122.820 0.365 0.000 2.564 5 A HA 0.257 4.728 4.320 0.252 0.000 0.291 5 A C -2.707 175.287 177.584 0.685 0.000 1.102 5 A CA -0.599 51.688 52.037 0.417 0.000 0.660 5 A CB 2.732 22.024 19.000 0.486 0.000 1.283 5 A HN -0.263 8.111 8.150 0.373 0.000 0.430 6 F N -1.125 119.041 119.950 0.360 0.000 2.426 6 F HA 0.529 5.345 4.527 0.270 -0.127 0.348 6 F C -0.780 175.240 175.800 0.366 0.000 1.124 6 F CA -3.408 54.813 58.000 0.368 0.000 1.008 6 F CB 3.268 42.556 39.000 0.480 0.000 1.139 6 F HN -0.319 8.317 8.300 0.560 0.000 0.452 7 K N 4.344 124.897 120.400 0.256 0.000 2.322 7 K HA 0.026 4.655 4.320 0.255 -0.156 0.283 7 K C -0.158 176.425 176.600 -0.029 0.000 1.042 7 K CA 0.265 56.595 56.287 0.073 0.000 0.958 7 K CB 0.932 33.318 32.500 -0.190 0.000 0.984 7 K HN 0.010 8.327 8.250 0.112 0.000 0.473 8 S N 8.511 124.110 115.700 -0.169 0.000 2.514 8 S HA 0.281 4.115 4.470 -1.060 0.000 0.179 8 S C -0.838 173.692 174.600 -0.116 0.000 1.409 8 S CA -1.411 56.408 58.200 -0.635 0.000 1.138 8 S CB -0.847 61.836 63.200 -0.861 0.000 1.217 8 S HN 0.282 8.622 8.310 0.049 0.000 0.493 9 H N 1.919 120.897 119.070 -0.153 0.000 3.770 9 H HA -0.377 4.147 4.556 -0.054 0.000 0.267 9 H C 0.802 176.227 175.328 0.162 0.000 0.747 9 H CA 1.557 57.581 56.048 -0.040 0.000 0.948 9 H CB 0.056 29.764 29.762 -0.090 0.000 1.026 9 H HN -0.205 8.052 8.280 0.031 0.042 0.629 10 H N -1.110 117.961 119.070 0.001 0.000 5.197 10 H HA -0.386 4.180 4.556 0.016 0.000 0.082 10 H C -0.131 175.301 175.328 0.172 0.000 0.552 10 H CA 2.535 58.647 56.048 0.108 0.000 1.126 10 H CB -0.344 29.568 29.762 0.249 0.000 0.581 10 H HN 0.492 8.701 8.280 -0.119 0.000 0.658 11 G N -3.218 105.873 108.800 0.485 0.000 2.370 11 G HA2 -0.277 3.859 3.960 0.294 0.000 0.174 11 G HA3 -0.277 3.904 3.960 0.368 0.000 0.174 11 G C -2.091 173.195 174.900 0.643 0.000 1.002 11 G CA -0.110 45.247 45.100 0.429 0.000 0.730 11 G HN 0.257 8.675 8.290 0.453 0.144 0.497 12 H N 0.144 119.453 119.070 0.399 0.000 2.529 12 H HA 0.984 5.874 4.556 0.313 -0.147 0.348 12 H C -1.449 174.220 175.328 0.570 0.000 1.152 12 H CA -3.367 52.884 56.048 0.339 0.000 1.202 12 H CB 1.046 30.808 29.762 0.000 0.000 1.562 12 H HN -0.537 8.220 8.280 0.795 0.000 0.515 13 F N -2.800 117.280 119.950 0.218 0.000 2.540 13 F HA 0.738 5.461 4.527 0.164 -0.098 0.317 13 F C -0.115 175.776 175.800 0.150 0.000 1.104 13 F CA -3.957 54.154 58.000 0.184 0.000 0.913 13 F CB 1.539 40.663 39.000 0.206 0.000 1.170 13 F HN 1.158 9.410 8.300 0.106 0.112 0.450 14 L N 2.554 123.972 121.223 0.325 0.000 2.578 14 L HA -0.129 4.429 4.340 0.116 -0.148 0.279 14 L C 0.138 176.935 176.870 -0.121 0.000 1.227 14 L CA 1.643 56.567 54.840 0.140 0.000 0.900 14 L CB -0.646 41.552 42.059 0.232 0.000 1.144 14 L HN 0.269 8.758 8.230 0.432 0.000 0.496 15 S N 2.147 117.704 115.700 -0.238 0.000 2.806 15 S HA 0.340 4.366 4.470 -0.739 0.000 0.306 15 S C -2.163 172.130 174.600 -0.511 0.000 1.167 15 S CA -2.132 55.788 58.200 -0.468 0.000 0.847 15 S CB 2.956 66.011 63.200 -0.241 0.000 1.216 15 S HN 0.661 8.798 8.310 -0.099 0.114 0.532 16 A N -0.590 121.981 122.820 -0.414 0.000 2.282 16 A HA 0.278 4.539 4.320 -0.098 0.000 0.324 16 A C -1.538 175.994 177.584 -0.087 0.000 1.119 16 A CA -1.416 50.534 52.037 -0.145 0.000 0.880 16 A CB 1.869 20.902 19.000 0.057 0.000 1.294 16 A HN 0.381 8.307 8.150 -0.374 0.000 0.493 17 E N 0.452 120.647 120.200 -0.008 0.000 2.647 17 E HA 0.114 4.444 4.350 -0.034 0.000 0.320 17 E C -0.369 176.249 176.600 0.031 0.000 0.951 17 E CA -0.767 55.630 56.400 -0.004 0.000 0.809 17 E CB 2.330 32.047 29.700 0.029 0.000 1.295 17 E HN 0.070 8.448 8.360 0.029 0.000 0.407 18 G N 8.451 117.268 108.800 0.028 0.000 2.622 18 G HA2 -0.481 3.495 3.960 0.026 0.000 0.307 18 G HA3 -0.481 3.498 3.960 0.031 0.000 0.307 18 G C -0.293 174.630 174.900 0.037 0.000 1.226 18 G CA 1.959 47.078 45.100 0.031 0.000 0.997 18 G HN 0.603 8.907 8.290 0.023 0.000 0.551 19 E N 2.070 122.293 120.200 0.038 0.000 2.511 19 E HA 0.251 4.633 4.350 0.053 0.000 0.214 19 E C -1.453 175.181 176.600 0.058 0.000 1.062 19 E CA -1.317 55.111 56.400 0.047 0.000 1.213 19 E CB -1.110 28.613 29.700 0.039 0.000 1.214 19 E HN 0.243 8.623 8.360 0.033 0.000 0.441 20 A N -2.010 120.847 122.820 0.062 0.000 2.601 20 A HA 0.163 4.535 4.320 0.087 0.000 0.291 20 A C -2.326 175.303 177.584 0.074 0.000 1.075 20 A CA 0.148 52.227 52.037 0.069 0.000 0.671 20 A CB 2.470 21.496 19.000 0.044 0.000 1.277 20 A HN -0.110 8.002 8.150 0.057 0.072 0.417 21 V N -0.431 119.533 119.914 0.083 0.000 2.546 21 V HA 0.196 4.449 4.120 0.053 -0.102 0.284 21 V C 0.312 176.437 176.094 0.053 0.000 1.050 21 V CA -0.627 61.717 62.300 0.074 0.000 0.981 21 V CB 0.153 32.047 31.823 0.120 0.000 0.990 21 V HN 0.310 8.553 8.190 0.089 0.000 0.474 22 K N 5.885 126.318 120.400 0.055 0.000 2.137 22 K HA 0.474 4.811 4.320 0.027 0.000 0.251 22 K C -2.069 174.583 176.600 0.088 0.000 1.048 22 K CA -2.326 54.006 56.287 0.074 0.000 0.873 22 K CB 3.581 36.188 32.500 0.178 0.000 1.442 22 K HN 0.563 8.823 8.250 0.018 0.000 0.467 23 T N -2.578 111.992 114.554 0.027 0.000 2.928 23 T HA 0.640 5.257 4.350 0.129 -0.190 0.296 23 T C -0.716 173.935 174.700 -0.082 0.000 1.000 23 T CA -1.274 60.858 62.100 0.053 0.000 0.989 23 T CB 1.355 70.222 68.868 -0.001 0.000 1.005 23 T HN 0.036 8.207 8.240 -0.114 0.000 0.442 24 H N 5.643 124.635 119.070 -0.130 0.000 2.949 24 H HA 0.412 4.838 4.556 -0.216 0.000 0.310 24 H C -0.425 174.648 175.328 -0.424 0.000 1.405 24 H CA -1.297 54.603 56.048 -0.246 0.000 1.253 24 H CB 3.480 33.095 29.762 -0.245 0.000 1.932 24 H HN 0.123 8.477 8.280 0.122 0.000 0.602 25 H N -0.560 118.305 119.070 -0.342 0.000 2.878 25 H HA 0.111 4.603 4.556 -0.458 -0.211 0.320 25 H C 1.601 176.200 175.328 -1.214 0.000 1.070 25 H CA 0.845 56.562 56.048 -0.550 0.000 1.415 25 H CB 1.355 31.000 29.762 -0.196 0.000 1.612 25 H HN 0.174 8.370 8.280 -0.140 0.000 0.776 26 G N -4.491 104.118 108.800 -0.318 0.000 2.573 26 G HA2 0.012 3.775 3.960 -0.330 0.000 0.178 26 G HA3 0.012 3.980 3.960 0.012 0.000 0.178 26 G C -1.342 173.503 174.900 -0.093 0.000 1.706 26 G CA 0.138 45.118 45.100 -0.200 0.000 0.760 26 G HN -0.169 8.112 8.290 -0.015 0.000 0.778 27 H N -0.885 118.134 119.070 -0.084 0.000 1.452 27 H HA -0.260 4.179 4.556 -0.195 0.000 0.090 27 H C -0.513 174.690 175.328 -0.209 0.000 0.758 27 H CA 0.792 56.752 56.048 -0.148 0.000 1.901 27 H CB -1.096 28.626 29.762 -0.066 0.000 2.257 27 H HN -0.052 8.197 8.280 -0.052 0.000 0.961 28 H N 2.932 121.976 119.070 -0.044 0.000 2.544 28 H HA 0.062 4.516 4.556 -0.170 0.000 0.365 28 H C -0.413 174.736 175.328 -0.298 0.000 1.268 28 H CA -0.135 55.822 56.048 -0.152 0.000 1.400 28 H CB 0.929 30.636 29.762 -0.091 0.000 1.538 28 H HN -0.034 8.413 8.280 0.278 0.000 0.597 29 D N -2.942 117.250 120.400 -0.348 0.000 3.996 29 D HA -0.402 2.807 4.640 -2.385 0.000 0.140 29 D C -0.287 175.557 176.300 -0.760 0.000 0.829 29 D CA 1.883 55.060 54.000 -1.370 0.000 1.111 29 D CB -0.601 39.618 40.800 -0.968 0.000 0.516 29 D HN 0.370 8.668 8.370 -0.121 0.000 0.517 30 H N -1.348 117.699 119.070 -0.039 0.000 3.045 30 H HA 0.000 4.470 4.556 -0.144 0.000 0.235 30 H C -0.912 174.370 175.328 -0.076 0.000 1.563 30 H CA -0.555 55.403 56.048 -0.149 0.000 1.236 30 H CB 0.470 29.951 29.762 -0.468 0.000 1.776 30 H HN -0.227 7.944 8.280 -0.182 0.000 0.723 31 H N -0.791 118.391 119.070 0.187 0.000 2.781 31 H HA -0.204 4.248 4.556 -0.173 0.000 0.301 31 H C -0.572 174.647 175.328 -0.181 0.000 1.124 31 H CA 1.357 57.361 56.048 -0.072 0.000 1.154 31 H CB -0.639 29.117 29.762 -0.011 0.000 1.355 31 H HN 0.486 8.516 8.280 -0.417 0.000 0.385 32 T N -4.151 110.322 114.554 -0.135 0.000 4.381 32 T HA 0.059 4.349 4.350 -0.100 0.000 0.309 32 T C -2.153 172.497 174.700 -0.083 0.000 0.912 32 T CA -0.150 61.885 62.100 -0.107 0.000 0.976 32 T CB 0.033 68.872 68.868 -0.050 0.000 1.051 32 T HN -0.240 7.872 8.240 -0.126 0.053 0.447 33 H N -1.345 117.788 119.070 0.106 0.000 2.408 33 H HA 0.262 4.885 4.556 0.019 -0.056 0.352 33 H C -2.525 173.000 175.328 0.329 0.000 1.607 33 H CA -1.274 54.840 56.048 0.110 0.000 1.445 33 H CB 1.139 30.945 29.762 0.074 0.000 1.664 33 H HN -0.290 7.497 8.280 -0.736 0.051 0.605 34 F N -3.261 116.858 119.950 0.282 0.000 2.581 34 F HA 0.136 4.747 4.527 0.139 0.000 0.311 34 F C -2.273 173.614 175.800 0.145 0.000 1.113 34 F CA -1.398 56.686 58.000 0.140 0.000 0.935 34 F CB 4.469 43.473 39.000 0.006 0.000 1.232 34 F HN -0.052 8.434 8.300 0.499 0.114 0.445 35 H N 5.499 124.621 119.070 0.086 0.000 2.466 35 H HA 0.862 5.681 4.556 0.056 -0.229 0.338 35 H C -0.933 174.338 175.328 -0.095 0.000 1.091 35 H CA -3.166 52.890 56.048 0.013 0.000 1.207 35 H CB 2.202 31.989 29.762 0.041 0.000 1.466 35 H HN -0.131 8.234 8.280 0.143 0.000 0.493 36 V N 5.803 125.867 119.914 0.250 0.000 2.532 36 V HA 0.706 4.945 4.120 -0.066 -0.159 0.295 36 V C -0.768 175.312 176.094 -0.024 0.000 1.041 36 V CA -2.204 60.129 62.300 0.055 0.000 0.926 36 V CB 0.588 32.517 31.823 0.176 0.000 0.992 36 V HN 0.381 8.772 8.190 0.533 0.119 0.457 37 E N 6.063 126.221 120.200 -0.071 0.000 2.375 37 E HA 0.218 4.564 4.350 -0.007 0.000 0.280 37 E C -2.471 174.192 176.600 0.106 0.000 0.972 37 E CA -0.913 55.453 56.400 -0.057 0.000 0.782 37 E CB 4.017 33.548 29.700 -0.281 0.000 1.229 37 E HN 0.401 8.742 8.360 -0.033 0.000 0.439 38 N N 4.314 123.057 118.700 0.071 0.000 2.444 38 N HA -0.070 4.760 4.740 0.149 0.000 0.255 38 N C -0.324 175.206 175.510 0.033 0.000 1.255 38 N CA 0.883 53.988 53.050 0.092 0.000 0.933 38 N CB 0.838 39.345 38.487 0.033 0.000 1.143 38 N HN 0.330 8.728 8.380 0.030 0.000 0.453 39 H N 1.572 120.674 119.070 0.053 0.000 3.198 39 H HA 0.124 4.703 4.556 0.039 0.000 0.317 39 H C 0.316 175.662 175.328 0.031 0.000 1.178 39 H CA 0.039 56.117 56.048 0.051 0.000 1.609 39 H CB 1.623 31.439 29.762 0.091 0.000 1.819 39 H HN 0.803 9.102 8.280 0.192 0.096 0.533 40 G N 6.489 115.303 108.800 0.023 0.000 2.651 40 G HA2 -0.492 3.460 3.960 -0.014 0.000 0.315 40 G HA3 -0.492 3.476 3.960 0.013 0.000 0.315 40 G C 0.644 175.562 174.900 0.030 0.000 1.258 40 G CA 1.192 46.300 45.100 0.012 0.000 1.002 40 G HN 0.332 8.588 8.290 -0.057 0.000 0.551 41 G N 0.737 109.547 108.800 0.017 0.000 2.776 41 G HA2 -0.090 3.877 3.960 0.011 0.000 0.209 41 G HA3 -0.090 3.849 3.960 -0.035 0.000 0.209 41 G C -0.819 174.101 174.900 0.034 0.000 1.145 41 G CA 0.159 45.261 45.100 0.003 0.000 0.791 41 G HN 0.329 8.623 8.290 0.007 0.000 0.530 42 K N -1.849 118.612 120.400 0.101 0.000 2.175 42 K HA 0.350 4.880 4.320 0.349 0.000 0.257 42 K C -2.043 174.689 176.600 0.220 0.000 1.026 42 K CA -1.515 54.897 56.287 0.208 0.000 0.866 42 K CB 4.079 36.661 32.500 0.137 0.000 1.474 42 K HN -0.417 7.731 8.250 0.106 0.165 0.442 43 V N -4.835 115.222 119.914 0.238 0.000 2.864 43 V HA 0.599 4.939 4.120 0.223 -0.086 0.314 43 V C -1.891 174.320 176.094 0.195 0.000 1.073 43 V CA -3.201 59.222 62.300 0.206 0.000 0.956 43 V CB 2.694 34.608 31.823 0.152 0.000 1.023 43 V HN 0.375 8.731 8.190 0.278 0.000 0.435 44 A N 1.769 124.683 122.820 0.157 0.000 2.355 44 A HA 0.463 4.851 4.320 0.114 0.000 0.324 44 A C -2.285 175.219 177.584 -0.132 0.000 1.117 44 A CA -1.958 50.092 52.037 0.021 0.000 0.785 44 A CB 3.292 22.186 19.000 -0.176 0.000 1.254 44 A HN 0.786 9.061 8.150 0.207 0.000 0.453 45 L N 1.963 123.049 121.223 -0.228 0.000 2.272 45 L HA 0.435 4.633 4.340 -0.436 -0.120 0.289 45 L C -0.906 175.521 176.870 -0.739 0.000 1.032 45 L CA -1.253 53.309 54.840 -0.464 0.000 0.810 45 L CB 1.483 43.232 42.059 -0.516 0.000 1.205 45 L HN 0.410 8.591 8.230 -0.082 0.000 0.422 46 K N 4.866 124.815 120.400 -0.753 0.000 2.601 46 K HA 0.771 4.655 4.320 -1.089 -0.218 0.249 46 K C -0.773 175.572 176.600 -0.426 0.000 0.966 46 K CA -1.402 54.410 56.287 -0.792 0.000 0.827 46 K CB 3.812 35.901 32.500 -0.685 0.000 1.178 46 K HN 0.526 8.418 8.250 -0.596 0.000 0.437 47 T N 4.598 118.960 114.554 -0.321 0.000 2.904 47 T HA 0.192 4.601 4.350 0.099 0.000 0.290 47 T C 0.837 175.561 174.700 0.040 0.000 1.018 47 T CA -1.629 60.462 62.100 -0.016 0.000 1.075 47 T CB 1.514 70.452 68.868 0.117 0.000 0.986 47 T HN 0.380 8.413 8.240 -0.346 0.000 0.523 48 H N 5.565 124.691 119.070 0.093 0.000 4.977 48 H HA -0.341 4.324 4.556 0.182 0.000 0.188 48 H C -0.624 174.748 175.328 0.074 0.000 0.642 48 H CA 1.621 57.745 56.048 0.126 0.000 1.275 48 H CB -1.679 28.167 29.762 0.140 0.000 1.360 48 H HN 0.662 9.124 8.280 0.304 0.000 0.949 49 C N -3.944 115.202 119.300 -0.256 0.000 4.460 49 C HA -0.073 4.253 4.460 -0.222 0.000 0.364 49 C C -0.554 174.361 174.990 -0.125 0.000 2.893 49 C CA 0.207 59.058 59.018 -0.278 0.000 1.560 49 C CB 0.767 28.230 27.740 -0.462 0.000 1.968 49 C HN 0.581 8.686 8.230 -0.105 0.062 0.363 50 G N -1.152 107.619 108.800 -0.049 0.000 4.541 50 G HA2 -0.087 3.854 3.960 -0.032 0.000 0.221 50 G HA3 -0.087 3.769 3.960 -0.174 0.000 0.221 50 G C -2.225 172.651 174.900 -0.039 0.000 0.774 50 G CA 0.641 45.697 45.100 -0.074 0.000 1.044 50 G HN -0.557 7.718 8.290 -0.024 0.000 0.768 51 K N 0.718 121.176 120.400 0.098 0.000 2.513 51 K HA 1.065 5.716 4.320 0.121 -0.259 0.251 51 K C -2.061 174.618 176.600 0.131 0.000 0.939 51 K CA -0.598 55.760 56.287 0.117 0.000 0.793 51 K CB 4.007 36.518 32.500 0.018 0.000 1.241 51 K HN -0.797 7.486 8.250 0.055 0.000 0.431 52 Y N 2.011 122.247 120.300 -0.106 0.000 2.376 52 Y HA 0.462 5.184 4.550 -0.173 -0.276 0.340 52 Y C -0.316 175.530 175.900 -0.091 0.000 0.965 52 Y CA -1.716 56.311 58.100 -0.122 0.000 1.078 52 Y CB 3.033 41.434 38.460 -0.097 0.000 1.193 52 Y HN 0.958 9.305 8.280 0.308 0.118 0.452 53 L N 4.396 125.610 121.223 -0.015 0.000 2.667 53 L HA -0.293 4.015 4.340 -0.053 0.000 0.296 53 L C -0.611 176.375 176.870 0.193 0.000 1.252 53 L CA 1.953 56.820 54.840 0.044 0.000 0.891 53 L CB 0.161 42.100 42.059 -0.199 0.000 1.141 53 L HN 0.204 8.323 8.230 -0.185 0.000 0.501 54 S N 2.542 118.163 115.700 -0.131 0.000 2.564 54 S HA 0.448 4.938 4.470 -0.260 -0.175 0.274 54 S C -1.549 172.707 174.600 -0.573 0.000 1.124 54 S CA -0.673 57.227 58.200 -0.500 0.000 0.869 54 S CB 3.220 65.746 63.200 -1.124 0.000 1.105 54 S HN 0.218 8.417 8.310 -0.186 0.000 0.472 55 I N -0.927 119.362 120.570 -0.468 0.000 2.608 55 I HA 0.272 4.439 4.170 -0.005 0.000 0.295 55 I C -0.624 175.493 176.117 -0.001 0.000 1.049 55 I CA -1.488 59.735 61.300 -0.129 0.000 1.063 55 I CB 3.249 41.286 38.000 0.061 0.000 1.248 55 I HN 0.165 8.010 8.210 -0.609 0.000 0.424 56 G N 4.228 113.206 108.800 0.296 0.000 3.022 56 G HA2 0.194 4.280 3.960 0.210 0.000 0.157 56 G HA3 0.194 4.295 3.960 0.234 0.000 0.157 56 G C -1.408 173.590 174.900 0.162 0.000 1.468 56 G CA -0.673 44.573 45.100 0.243 0.000 1.058 56 G HN 0.260 8.745 8.290 0.325 0.000 0.581 57 D N -2.188 118.288 120.400 0.127 0.000 2.726 57 D HA 0.035 4.776 4.640 0.169 0.000 0.241 57 D C -0.340 176.096 176.300 0.226 0.000 1.150 57 D CA -0.756 53.320 54.000 0.127 0.000 1.089 57 D CB 1.182 41.977 40.800 -0.008 0.000 1.260 57 D HN -0.147 8.283 8.370 0.100 0.000 0.637 58 H N -0.041 119.082 119.070 0.088 0.000 2.594 58 H HA -0.391 4.207 4.556 0.070 0.000 0.316 58 H C -1.171 174.216 175.328 0.098 0.000 1.107 58 H CA 0.707 56.802 56.048 0.079 0.000 1.133 58 H CB -1.094 28.705 29.762 0.063 0.000 1.459 58 H HN 0.517 8.930 8.280 0.222 0.000 0.411 59 K N -9.351 111.182 120.400 0.222 0.000 3.071 59 K HA -0.451 3.992 4.320 0.205 0.000 0.262 59 K C -1.442 175.284 176.600 0.210 0.000 0.977 59 K CA 0.965 57.368 56.287 0.193 0.000 0.721 59 K CB -2.600 29.983 32.500 0.139 0.000 1.293 59 K HN 0.092 8.469 8.250 0.220 0.005 0.475 60 Q N -1.462 118.472 119.800 0.224 0.000 2.333 60 Q HA 0.204 4.659 4.340 0.192 0.000 0.267 60 Q C -1.930 174.224 176.000 0.257 0.000 1.012 60 Q CA -1.179 54.751 55.803 0.211 0.000 0.824 60 Q CB 2.715 31.561 28.738 0.179 0.000 1.290 60 Q HN -0.287 8.119 8.270 0.236 0.006 0.449 61 V N 4.286 124.353 119.914 0.255 0.000 2.686 61 V HA 0.174 4.463 4.120 0.282 0.000 0.306 61 V C -1.782 174.496 176.094 0.306 0.000 1.065 61 V CA -1.520 60.938 62.300 0.265 0.000 0.894 61 V CB 2.716 34.667 31.823 0.213 0.000 1.004 61 V HN 0.370 8.687 8.190 0.211 0.000 0.424 62 Y N 4.952 125.304 120.300 0.085 0.000 3.200 62 Y HA 0.462 5.061 4.550 0.082 0.000 0.278 62 Y C -3.129 172.829 175.900 0.096 0.000 1.960 62 Y CA -1.559 56.588 58.100 0.078 0.000 1.048 62 Y CB 1.143 39.633 38.460 0.050 0.000 1.768 62 Y HN 0.366 8.664 8.280 0.029 0.000 0.464 63 L N -5.297 115.966 121.223 0.067 0.000 2.505 63 L HA 0.688 5.131 4.340 -0.182 -0.212 0.266 63 L C -1.488 175.469 176.870 0.146 0.000 0.954 63 L CA -0.740 54.089 54.840 -0.019 0.000 0.852 63 L CB 3.186 45.304 42.059 0.098 0.000 1.282 63 L HN -0.023 8.542 8.230 0.557 0.000 0.403 64 S N 0.209 115.940 115.700 0.053 0.000 2.713 64 S HA 0.315 4.994 4.470 0.350 0.000 0.296 64 S C -0.796 173.926 174.600 0.202 0.000 1.114 64 S CA -2.056 56.266 58.200 0.203 0.000 0.997 64 S CB 2.017 65.274 63.200 0.095 0.000 1.249 64 S HN 0.533 8.808 8.310 -0.059 0.000 0.534 65 H N 1.154 120.188 119.070 -0.061 0.000 2.423 65 H HA 0.295 5.073 4.556 0.037 -0.200 0.309 65 H C -0.411 174.676 175.328 -0.401 0.000 1.584 65 H CA -0.983 54.991 56.048 -0.124 0.000 1.504 65 H CB 2.152 31.774 29.762 -0.234 0.000 1.740 65 H HN 0.229 8.644 8.280 0.225 0.000 0.744 66 H N -2.246 116.649 119.070 -0.292 0.000 2.771 66 H HA -0.064 3.644 4.556 -1.414 0.000 0.364 66 H C -0.905 174.140 175.328 -0.471 0.000 1.133 66 H CA 0.631 56.293 56.048 -0.643 0.000 1.423 66 H CB 0.622 30.197 29.762 -0.313 0.000 1.425 66 H HN -0.040 8.292 8.280 0.088 0.000 0.606 67 L N -0.960 119.956 121.223 -0.513 0.000 3.167 67 L HA 0.175 4.055 4.340 -0.767 0.000 0.273 67 L C -2.008 174.655 176.870 -0.345 0.000 0.969 67 L CA -0.383 54.122 54.840 -0.559 0.000 1.033 67 L CB 2.265 44.051 42.059 -0.455 0.000 1.544 67 L HN -0.060 7.850 8.230 -0.533 0.000 0.393 68 H N -1.895 117.106 119.070 -0.115 0.000 2.572 68 H HA 0.333 4.853 4.556 -0.060 0.000 0.359 68 H C -0.091 175.191 175.328 -0.076 0.000 1.134 68 H CA -1.487 54.520 56.048 -0.068 0.000 1.187 68 H CB 1.557 31.303 29.762 -0.026 0.000 1.597 68 H HN 0.056 7.919 8.280 -0.695 0.000 0.524 69 G N 1.906 110.735 108.800 0.048 0.000 2.247 69 G HA2 -0.162 3.788 3.960 -0.016 0.000 0.229 69 G HA3 -0.162 3.773 3.960 -0.042 0.000 0.229 69 G C -2.451 172.402 174.900 -0.079 0.000 1.345 69 G CA -0.630 44.456 45.100 -0.025 0.000 1.100 69 G HN 0.164 8.499 8.290 0.075 0.000 0.473 70 D N 0.280 120.609 120.400 -0.119 0.000 2.687 70 D HA 0.249 4.867 4.640 -0.239 -0.121 0.264 70 D C 0.412 176.564 176.300 -0.247 0.000 1.091 70 D CA -1.214 52.659 54.000 -0.211 0.000 1.123 70 D CB 1.940 42.625 40.800 -0.192 0.000 1.407 70 D HN -0.106 8.211 8.370 -0.088 0.000 0.591 71 H N -1.650 117.026 119.070 -0.656 0.000 4.784 71 H HA -0.347 3.898 4.556 -0.519 0.000 0.074 71 H C -0.190 174.584 175.328 -0.924 0.000 0.597 71 H CA 2.812 58.493 56.048 -0.612 0.000 0.998 71 H CB -0.648 28.945 29.762 -0.282 0.000 0.434 71 H HN 0.387 8.292 8.280 -0.624 0.000 0.784 72 S N -1.230 114.121 115.700 -0.581 0.000 2.541 72 S HA 0.112 4.601 4.470 -0.276 -0.184 0.219 72 S C -0.312 174.098 174.600 -0.315 0.000 1.025 72 S CA 1.799 59.778 58.200 -0.369 0.000 0.917 72 S CB 1.651 64.725 63.200 -0.210 0.000 0.859 72 S HN -0.132 7.823 8.310 -0.376 0.130 0.584 73 L N -0.762 120.302 121.223 -0.265 0.000 2.421 73 L HA 0.037 4.493 4.340 0.192 0.000 0.263 73 L C -1.568 175.124 176.870 -0.297 0.000 1.122 73 L CA 0.080 54.889 54.840 -0.053 0.000 0.804 73 L CB 1.115 43.163 42.059 -0.017 0.000 1.150 73 L HN -0.428 7.641 8.230 -0.269 0.000 0.457 74 F N -1.017 118.949 119.950 0.028 0.000 2.691 74 F HA 0.215 4.760 4.527 0.031 0.000 0.334 74 F C -1.867 173.998 175.800 0.108 0.000 1.107 74 F CA -0.783 57.240 58.000 0.039 0.000 0.991 74 F CB 4.445 43.450 39.000 0.008 0.000 1.400 74 F HN 0.254 8.718 8.300 0.273 0.000 0.503 75 H N 1.046 120.238 119.070 0.203 0.000 2.800 75 H HA 0.428 5.031 4.556 0.078 0.000 0.322 75 H C -2.191 173.186 175.328 0.082 0.000 0.979 75 H CA -1.526 54.573 56.048 0.085 0.000 1.277 75 H CB 1.605 31.374 29.762 0.010 0.000 1.484 75 H HN 0.343 8.889 8.280 0.444 0.000 0.512 76 L N 6.098 127.248 121.223 -0.122 0.000 2.370 76 L HA 0.936 5.393 4.340 -0.059 -0.152 0.266 76 L C -2.161 174.565 176.870 -0.240 0.000 1.002 76 L CA -1.417 53.368 54.840 -0.091 0.000 0.818 76 L CB 3.639 45.736 42.059 0.064 0.000 1.325 76 L HN 0.341 8.518 8.230 -0.089 0.000 0.418 77 E N 3.045 123.140 120.200 -0.176 0.000 2.390 77 E HA 0.276 4.346 4.350 -0.465 0.000 0.277 77 E C -1.962 174.560 176.600 -0.131 0.000 0.939 77 E CA -1.633 54.600 56.400 -0.278 0.000 0.769 77 E CB 4.214 33.775 29.700 -0.231 0.000 1.251 77 E HN 0.912 9.130 8.360 -0.053 0.111 0.450 78 H N 1.410 120.488 119.070 0.014 0.000 2.548 78 H HA 0.349 5.045 4.556 0.040 -0.115 0.366 78 H C 0.177 175.559 175.328 0.090 0.000 1.433 78 H CA 0.105 56.179 56.048 0.043 0.000 1.443 78 H CB 0.850 30.629 29.762 0.029 0.000 1.594 78 H HN 0.303 8.241 8.280 -0.569 0.000 0.608 79 H N -0.665 118.501 119.070 0.159 0.000 2.734 79 H HA -0.017 4.593 4.556 0.090 0.000 0.247 79 H C 0.492 175.854 175.328 0.056 0.000 1.415 79 H CA -0.046 56.055 56.048 0.089 0.000 1.514 79 H CB 0.319 30.122 29.762 0.068 0.000 1.841 79 H HN -0.041 8.370 8.280 0.300 0.049 0.609 80 G N 7.194 116.133 108.800 0.232 0.000 5.359 80 G HA2 -0.395 3.628 3.960 0.105 0.000 0.333 80 G HA3 -0.395 3.660 3.960 0.159 0.000 0.333 80 G C -0.204 174.743 174.900 0.077 0.000 1.365 80 G CA 1.161 46.346 45.100 0.142 0.000 1.008 80 G HN 0.082 8.476 8.290 0.173 0.000 0.816 81 G N 1.986 110.824 108.800 0.063 0.000 2.958 81 G HA2 0.269 4.221 3.960 -0.014 0.000 0.225 81 G HA3 0.269 4.224 3.960 -0.009 0.000 0.225 81 G C -1.079 173.822 174.900 0.001 0.000 1.036 81 G CA -0.120 44.984 45.100 0.006 0.000 0.880 81 G HN 0.282 8.590 8.290 0.083 0.031 0.557 82 K N -0.872 119.557 120.400 0.049 0.000 2.512 82 K HA 0.975 5.444 4.320 -0.002 -0.151 0.272 82 K C -1.434 175.229 176.600 0.105 0.000 1.033 82 K CA -2.288 54.024 56.287 0.042 0.000 1.096 82 K CB 2.833 35.346 32.500 0.022 0.000 1.498 82 K HN -0.085 8.114 8.250 0.087 0.103 0.629 83 V N -2.163 117.810 119.914 0.098 0.000 3.159 83 V HA 0.444 4.804 4.120 0.181 -0.130 0.308 83 V C -1.717 174.454 176.094 0.129 0.000 1.190 83 V CA -2.053 60.301 62.300 0.090 0.000 1.037 83 V CB 4.741 36.462 31.823 -0.169 0.000 1.060 83 V HN 0.287 8.531 8.190 0.090 0.000 0.437 84 S N 1.348 117.130 115.700 0.136 0.000 2.572 84 S HA 0.399 4.947 4.470 0.130 0.000 0.274 84 S C -1.921 172.769 174.600 0.151 0.000 1.150 84 S CA -0.357 57.968 58.200 0.208 0.000 0.944 84 S CB 2.595 66.051 63.200 0.428 0.000 1.071 84 S HN 0.646 9.020 8.310 0.105 0.000 0.479 85 I N 4.353 124.977 120.570 0.089 0.000 2.404 85 I HA 0.128 4.315 4.170 0.027 0.000 0.293 85 I C -2.190 173.921 176.117 -0.010 0.000 0.992 85 I CA -0.659 60.645 61.300 0.007 0.000 1.149 85 I CB 2.253 40.181 38.000 -0.119 0.000 1.315 85 I HN 0.783 9.020 8.210 0.045 0.000 0.446 86 K N 6.296 126.679 120.400 -0.029 0.000 2.464 86 K HA 0.747 5.087 4.320 -0.192 -0.135 0.253 86 K C -1.968 174.741 176.600 0.181 0.000 0.933 86 K CA -2.122 54.065 56.287 -0.167 0.000 0.801 86 K CB 4.515 36.612 32.500 -0.672 0.000 1.271 86 K HN 0.746 8.916 8.250 0.050 0.111 0.430 87 G N 1.569 110.459 108.800 0.149 0.000 3.259 87 G HA2 0.475 4.584 3.960 -0.017 0.000 0.178 87 G HA3 0.475 4.458 3.960 0.039 0.000 0.178 87 G C -1.596 173.224 174.900 -0.134 0.000 1.129 87 G CA -1.336 43.785 45.100 0.035 0.000 0.816 87 G HN 0.137 8.457 8.290 0.050 0.000 0.634 88 H N 1.100 119.979 119.070 -0.319 0.000 2.830 88 H HA -0.257 4.123 4.556 -0.293 0.000 0.382 88 H C 0.572 175.784 175.328 -0.194 0.000 1.423 88 H CA 2.684 58.502 56.048 -0.383 0.000 1.464 88 H CB 1.030 30.306 29.762 -0.810 0.000 1.495 88 H HN 0.184 8.415 8.280 -0.081 0.000 0.617 89 H N -1.592 117.483 119.070 0.009 0.000 2.971 89 H HA -0.369 4.323 4.556 0.226 0.000 0.281 89 H C -0.955 174.622 175.328 0.415 0.000 1.131 89 H CA 1.543 57.805 56.048 0.356 0.000 1.166 89 H CB -1.400 28.834 29.762 0.787 0.000 1.311 89 H HN 0.642 8.683 8.280 -0.399 0.000 0.349 90 H N -7.367 111.827 119.070 0.208 0.000 2.992 90 H HA -0.374 4.212 4.556 0.050 0.000 0.266 90 H C -1.548 173.983 175.328 0.338 0.000 1.200 90 H CA 1.722 57.874 56.048 0.173 0.000 1.135 90 H CB -1.599 28.252 29.762 0.148 0.000 1.282 90 H HN 0.043 8.294 8.280 0.058 0.064 0.351 91 H N -4.639 114.622 119.070 0.318 0.000 2.496 91 H HA 0.449 5.389 4.556 0.475 -0.099 0.342 91 H C -1.095 174.375 175.328 0.238 0.000 1.170 91 H CA -2.508 53.757 56.048 0.362 0.000 1.274 91 H CB 0.380 30.346 29.762 0.340 0.000 1.538 91 H HN -0.383 8.141 8.280 0.450 0.027 0.542 92 Y N -2.783 117.732 120.300 0.359 0.000 2.596 92 Y HA 0.636 5.467 4.550 0.226 -0.145 0.326 92 Y C 0.522 176.553 175.900 0.219 0.000 1.167 92 Y CA -1.231 57.017 58.100 0.247 0.000 1.246 92 Y CB 3.029 41.624 38.460 0.224 0.000 1.347 92 Y HN 0.575 9.335 8.280 0.800 0.000 0.515 93 I N -1.331 119.378 120.570 0.231 0.000 2.612 93 I HA 0.080 4.379 4.170 0.215 0.000 0.295 93 I C -0.942 175.316 176.117 0.236 0.000 1.011 93 I CA -0.373 61.013 61.300 0.144 0.000 1.326 93 I CB 1.044 38.988 38.000 -0.093 0.000 1.427 93 I HN 0.178 8.487 8.210 0.165 0.000 0.537 94 S N 1.071 116.969 115.700 0.330 0.000 2.570 94 S HA 0.399 5.182 4.470 0.523 0.000 0.286 94 S C -2.016 172.863 174.600 0.466 0.000 1.099 94 S CA -1.688 56.764 58.200 0.420 0.000 0.913 94 S CB 2.291 65.656 63.200 0.275 0.000 1.085 94 S HN 0.645 9.058 8.310 0.292 0.072 0.480 95 A N 2.785 125.828 122.820 0.372 0.000 2.530 95 A HA 0.399 4.995 4.320 0.181 -0.168 0.279 95 A C -2.439 175.160 177.584 0.026 0.000 1.109 95 A CA -0.663 51.466 52.037 0.154 0.000 0.763 95 A CB 2.625 21.590 19.000 -0.057 0.000 1.257 95 A HN 0.033 8.386 8.150 0.338 0.000 0.424 96 D N 3.985 124.404 120.400 0.031 0.000 2.593 96 D HA 0.279 4.923 4.640 0.005 0.000 0.251 96 D C -0.042 176.303 176.300 0.074 0.000 1.140 96 D CA -1.417 52.602 54.000 0.032 0.000 0.855 96 D CB 2.912 43.737 40.800 0.041 0.000 1.267 96 D HN 0.541 8.816 8.370 0.037 0.117 0.532 97 H N 6.517 125.562 119.070 -0.041 0.000 2.294 97 H HA -0.401 4.094 4.556 -0.102 0.000 0.282 97 H C 1.223 176.566 175.328 0.025 0.000 1.128 97 H CA 3.752 59.789 56.048 -0.019 0.000 1.161 97 H CB 0.102 29.904 29.762 0.067 0.000 1.354 97 H HN 0.619 8.979 8.280 0.133 0.000 0.474 98 H N -3.048 116.059 119.070 0.061 0.000 2.395 98 H HA -0.066 4.459 4.556 -0.052 0.000 0.299 98 H C 0.897 176.164 175.328 -0.102 0.000 1.070 98 H CA 1.100 57.130 56.048 -0.029 0.000 1.356 98 H CB 1.284 31.044 29.762 -0.004 0.000 1.401 98 H HN -0.685 8.065 8.280 0.349 -0.260 0.524 99 G N -3.938 104.743 108.800 -0.197 0.000 3.993 99 G HA2 0.226 3.820 3.960 -0.610 0.000 0.294 99 G HA3 0.226 3.930 3.960 -0.426 0.000 0.294 99 G C -1.803 172.543 174.900 -0.925 0.000 1.043 99 G CA -0.762 44.015 45.100 -0.539 0.000 0.839 99 G HN -0.299 8.018 8.290 -0.049 -0.057 0.516 100 H N -2.557 116.500 119.070 -0.022 0.000 1.452 100 H HA -0.482 4.053 4.556 -0.035 0.000 0.090 100 H C -1.474 173.882 175.328 0.047 0.000 2.537 100 H CA 0.732 56.774 56.048 -0.010 0.000 1.901 100 H CB -1.971 27.778 29.762 -0.021 0.000 2.257 100 H HN -0.181 7.953 8.280 -0.142 0.061 0.961 101 V N 1.172 121.331 119.914 0.409 0.000 2.481 101 V HA 0.337 4.804 4.120 0.259 -0.191 0.286 101 V C -0.953 175.342 176.094 0.335 0.000 1.042 101 V CA -0.469 62.019 62.300 0.314 0.000 0.928 101 V CB 0.359 32.346 31.823 0.274 0.000 0.986 101 V HN 0.099 8.613 8.190 0.539 0.000 0.462 102 S N 4.540 120.394 115.700 0.256 0.000 3.127 102 S HA 0.381 5.003 4.470 0.253 0.000 0.314 102 S C -2.699 172.053 174.600 0.254 0.000 1.238 102 S CA -0.165 58.176 58.200 0.236 0.000 1.074 102 S CB 2.254 65.554 63.200 0.168 0.000 1.417 102 S HN 0.465 8.808 8.310 0.258 0.121 0.597 103 T N -1.742 112.968 114.554 0.261 0.000 2.900 103 T HA 0.460 5.154 4.350 0.318 -0.153 0.303 103 T C -1.342 173.520 174.700 0.271 0.000 1.142 103 T CA -1.331 60.963 62.100 0.323 0.000 1.007 103 T CB 2.843 72.003 68.868 0.486 0.000 1.156 103 T HN -0.144 8.233 8.240 0.229 0.000 0.490 104 K N 1.537 122.127 120.400 0.316 0.000 2.426 104 K HA 0.343 4.769 4.320 0.175 0.000 0.251 104 K C -0.519 176.290 176.600 0.349 0.000 0.941 104 K CA -1.757 54.683 56.287 0.255 0.000 0.808 104 K CB 3.645 36.269 32.500 0.206 0.000 1.265 104 K HN 0.041 8.520 8.250 0.382 0.000 0.432 105 E N 3.857 124.227 120.200 0.283 0.000 2.152 105 E HA -0.248 4.332 4.350 0.383 0.000 0.192 105 E C 0.395 177.180 176.600 0.309 0.000 0.983 105 E CA 1.977 58.568 56.400 0.318 0.000 0.818 105 E CB -0.015 29.829 29.700 0.239 0.000 0.758 105 E HN 0.542 9.025 8.360 0.206 0.000 0.467 106 H N -1.407 117.721 119.070 0.097 0.000 2.730 106 H HA -0.031 4.538 4.556 0.022 0.000 0.376 106 H C -1.451 173.882 175.328 0.009 0.000 1.299 106 H CA 0.498 56.571 56.048 0.041 0.000 1.447 106 H CB 0.581 30.361 29.762 0.030 0.000 1.493 106 H HN -0.393 8.147 8.280 0.433 0.000 0.619 107 H N 0.493 119.480 119.070 -0.138 0.000 3.287 107 H HA 0.390 4.803 4.556 -0.238 0.000 0.330 107 H C -2.049 173.170 175.328 -0.182 0.000 1.064 107 H CA -0.928 54.940 56.048 -0.301 0.000 1.544 107 H CB 1.288 30.587 29.762 -0.772 0.000 1.918 107 H HN 0.035 8.343 8.280 0.046 0.000 0.477 108 D N 6.476 126.664 120.400 -0.354 0.000 2.519 108 D HA 0.065 4.351 4.640 -0.591 0.000 0.114 108 D C -1.099 174.949 176.300 -0.421 0.000 1.463 108 D CA 0.684 54.408 54.000 -0.460 0.000 1.454 108 D CB 1.444 42.033 40.800 -0.352 0.000 2.156 108 D HN 0.075 8.328 8.370 -0.195 0.000 0.210 109 H N -1.393 117.595 119.070 -0.137 0.000 2.176 109 H HA 0.116 4.609 4.556 -0.106 0.000 0.228 109 H C 0.978 176.245 175.328 -0.103 0.000 0.879 109 H CA 1.406 57.379 56.048 -0.125 0.000 1.027 109 H CB 1.657 31.321 29.762 -0.164 0.000 1.356 109 H HN -0.485 7.708 8.280 -0.145 0.000 0.425 110 D N -0.639 119.786 120.400 0.043 0.000 2.254 110 D HA -0.339 4.235 4.640 -0.110 0.000 0.201 110 D C -0.290 176.110 176.300 0.167 0.000 0.998 110 D CA 3.883 57.889 54.000 0.010 0.000 0.885 110 D CB 0.241 41.055 40.800 0.023 0.000 0.915 110 D HN -0.185 8.224 8.370 0.065 0.000 0.460 111 T N -8.755 105.927 114.554 0.212 0.000 3.293 111 T HA 0.383 5.143 4.350 0.507 -0.106 0.276 111 T C -1.278 173.626 174.700 0.339 0.000 1.003 111 T CA -1.655 60.650 62.100 0.341 0.000 0.916 111 T CB -0.726 68.290 68.868 0.246 0.000 1.134 111 T HN -0.372 7.897 8.240 0.121 0.044 0.530 112 T N 3.911 118.727 114.554 0.437 0.000 3.011 112 T HA 0.441 5.094 4.350 0.286 -0.131 0.303 112 T C -1.459 173.607 174.700 0.608 0.000 0.997 112 T CA 0.265 62.586 62.100 0.368 0.000 1.007 112 T CB 2.545 71.467 68.868 0.090 0.000 1.017 112 T HN 0.106 8.437 8.240 0.418 0.160 0.443 113 F N 5.126 125.095 119.950 0.031 0.000 2.631 113 F HA 0.507 5.137 4.527 0.065 -0.065 0.350 113 F C -1.161 174.562 175.800 -0.128 0.000 1.080 113 F CA -3.095 54.901 58.000 -0.006 0.000 1.026 113 F CB 2.946 41.943 39.000 -0.006 0.000 1.347 113 F HN 0.130 8.674 8.300 0.407 0.000 0.501 114 E N -2.194 118.022 120.200 0.026 0.000 2.267 114 E HA 0.249 4.538 4.350 -0.103 0.000 0.258 114 E C -0.707 175.725 176.600 -0.281 0.000 1.074 114 E CA -2.018 54.311 56.400 -0.119 0.000 0.915 114 E CB 2.799 32.411 29.700 -0.147 0.000 1.186 114 E HN 0.115 8.398 8.360 0.056 0.111 0.439 115 E N 0.902 120.956 120.200 -0.244 0.000 2.145 115 E HA 0.175 4.335 4.350 -0.316 0.000 0.270 115 E C -1.383 175.217 176.600 -0.000 0.000 0.906 115 E CA -0.888 55.407 56.400 -0.174 0.000 0.761 115 E CB 1.083 30.708 29.700 -0.125 0.000 1.116 115 E HN 0.286 8.540 8.360 -0.176 0.000 0.408 116 I N 5.980 126.635 120.570 0.142 0.000 2.441 116 I HA 0.337 4.499 4.170 -0.013 0.000 0.295 116 I C -0.984 175.230 176.117 0.160 0.000 0.994 116 I CA -0.866 60.477 61.300 0.071 0.000 1.144 116 I CB 1.457 39.472 38.000 0.025 0.000 1.314 116 I HN 0.436 8.858 8.210 0.353 0.000 0.445 117 I N 3.916 124.542 120.570 0.092 0.000 4.120 117 I HA 0.314 4.539 4.170 0.092 0.000 0.239 117 I C -1.131 175.012 176.117 0.043 0.000 1.195 117 I CA -1.744 59.600 61.300 0.073 0.000 1.348 117 I CB 1.405 39.430 38.000 0.042 0.000 1.409 117 I HN 0.163 8.403 8.210 0.051 0.000 0.474 118 I N 0.000 120.573 120.570 0.005 0.000 2.984 118 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 118 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 118 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 118 I HN 0.000 8.209 8.210 -0.001 0.000 0.494