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 2gow_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSNVPADMIN LRLILVSGKT KEFLFSPNDS ASDIAKHVYD NWPMDWEEEQ DATA SEQUENCE VSSPNILRLI YQGRFLHGNV TLGALKLPFG KTTVMHLVAR ETLPEPNSQG DATA SEQUENCE QRNREKTGES NCCVIL 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 2 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 S N 3.761 119.453 115.700 -0.014 0.000 2.561 3 S HA 0.089 4.553 4.470 -0.010 0.000 0.303 3 S C -0.432 174.166 174.600 -0.003 0.000 1.110 3 S CA 0.036 58.230 58.200 -0.009 0.000 1.034 3 S CB 0.683 63.877 63.200 -0.010 0.000 1.010 3 S HN 0.021 8.324 8.310 -0.012 0.000 0.482 4 N N 6.209 124.910 118.700 0.002 0.000 2.695 4 N HA -0.267 4.481 4.740 0.012 0.000 0.281 4 N C -2.030 173.487 175.510 0.013 0.000 1.648 4 N CA 0.676 53.731 53.050 0.008 0.000 1.250 4 N CB 0.129 38.619 38.487 0.005 0.000 0.876 4 N HN 0.290 8.671 8.380 0.002 0.000 0.473 5 V N 5.178 125.106 119.914 0.025 0.000 2.385 5 V HA 0.197 4.333 4.120 0.027 0.000 0.269 5 V C -1.566 174.552 176.094 0.041 0.000 1.043 5 V CA -2.394 59.928 62.300 0.036 0.000 0.906 5 V CB 0.311 32.167 31.823 0.056 0.000 0.995 5 V HN 0.172 8.378 8.190 0.027 0.000 0.467 6 P HA 0.106 4.532 4.420 0.011 0.000 0.274 6 P C -0.017 177.287 177.300 0.008 0.000 1.237 6 P CA -0.859 62.244 63.100 0.006 0.000 0.793 6 P CB 1.274 32.962 31.700 -0.020 0.000 0.977 7 A N -1.135 121.671 122.820 -0.024 0.000 2.255 7 A HA -0.148 4.261 4.320 0.150 0.000 0.206 7 A C -0.426 176.851 177.584 -0.513 0.000 1.193 7 A CA 1.630 53.612 52.037 -0.091 0.000 0.794 7 A CB -0.231 18.745 19.000 -0.039 0.000 0.794 7 A HN 0.352 8.487 8.150 -0.023 0.000 0.481 8 D N -4.182 116.040 120.400 -0.297 0.000 2.407 8 D HA 0.119 4.434 4.640 -0.541 0.000 0.208 8 D C -0.879 175.330 176.300 -0.152 0.000 1.083 8 D CA 0.478 54.288 54.000 -0.318 0.000 0.844 8 D CB 0.735 41.422 40.800 -0.188 0.000 0.967 8 D HN -0.349 7.823 8.370 -0.155 0.106 0.506 9 M N -2.185 117.388 119.600 -0.046 0.000 2.572 9 M HA 0.379 4.887 4.480 0.046 0.000 0.299 9 M C -2.158 174.221 176.300 0.132 0.000 1.205 9 M CA -2.133 53.193 55.300 0.044 0.000 0.876 9 M CB 4.570 37.182 32.600 0.020 0.000 1.728 9 M HN -0.312 7.788 8.290 -0.041 0.165 0.458 10 I N -3.945 116.715 120.570 0.150 0.000 2.433 10 I HA 0.427 4.699 4.170 0.170 0.000 0.292 10 I C -2.416 173.793 176.117 0.154 0.000 1.001 10 I CA -2.045 59.355 61.300 0.165 0.000 1.119 10 I CB 1.432 39.533 38.000 0.168 0.000 1.289 10 I HN 0.976 9.272 8.210 0.142 0.000 0.438 11 N N 5.236 124.012 118.700 0.126 0.000 2.401 11 N HA 0.066 4.876 4.740 0.116 0.000 0.255 11 N C -1.945 173.648 175.510 0.139 0.000 1.110 11 N CA 0.096 53.214 53.050 0.113 0.000 0.949 11 N CB 1.589 40.117 38.487 0.069 0.000 1.110 11 N HN -0.096 8.354 8.380 0.116 0.000 0.490 12 L N 5.994 127.343 121.223 0.210 0.000 2.362 12 L HA 0.889 5.509 4.340 0.143 -0.194 0.275 12 L C -2.691 174.297 176.870 0.197 0.000 0.998 12 L CA -1.460 53.507 54.840 0.212 0.000 0.820 12 L CB 4.146 46.365 42.059 0.266 0.000 1.270 12 L HN 0.435 8.823 8.230 0.263 0.000 0.415 13 R N 6.130 126.688 120.500 0.097 0.000 2.295 13 R HA 0.542 5.062 4.340 0.070 -0.138 0.324 13 R C -2.110 174.195 176.300 0.008 0.000 0.968 13 R CA -1.579 54.547 56.100 0.044 0.000 0.837 13 R CB 2.298 32.587 30.300 -0.019 0.000 1.133 13 R HN 0.953 9.267 8.270 0.075 0.000 0.450 14 L N 6.328 127.567 121.223 0.026 0.000 2.264 14 L HA 0.288 4.595 4.340 -0.056 0.000 0.289 14 L C -1.589 175.224 176.870 -0.095 0.000 1.044 14 L CA -1.253 53.567 54.840 -0.032 0.000 0.807 14 L CB 0.307 42.367 42.059 0.003 0.000 1.192 14 L HN 1.019 9.204 8.230 0.084 0.096 0.425 15 I N 4.070 124.547 120.570 -0.156 0.000 2.339 15 I HA 0.335 4.559 4.170 -0.143 -0.140 0.290 15 I C -0.919 175.119 176.117 -0.132 0.000 0.994 15 I CA -0.900 60.296 61.300 -0.173 0.000 1.191 15 I CB 1.365 39.176 38.000 -0.314 0.000 1.343 15 I HN 0.549 8.662 8.210 -0.162 0.000 0.458 16 L N 5.939 127.074 121.223 -0.147 0.000 2.439 16 L HA 0.331 4.563 4.340 -0.180 0.000 0.259 16 L C 1.995 178.856 176.870 -0.015 0.000 1.129 16 L CA -1.473 53.268 54.840 -0.166 0.000 0.803 16 L CB -0.272 41.568 42.059 -0.365 0.000 1.161 16 L HN 0.754 8.901 8.230 -0.138 0.000 0.462 17 V N 2.840 122.787 119.914 0.054 0.000 2.568 17 V HA -0.412 3.756 4.120 0.081 0.000 0.253 17 V C 1.553 177.692 176.094 0.075 0.000 1.072 17 V CA 3.673 66.024 62.300 0.085 0.000 1.084 17 V CB -0.196 31.694 31.823 0.111 0.000 0.676 17 V HN 0.430 8.666 8.190 0.077 0.000 0.469 18 S N -1.799 113.950 115.700 0.081 0.000 2.561 18 S HA -0.103 4.406 4.470 0.066 0.000 0.225 18 S C 0.555 175.182 174.600 0.045 0.000 0.977 18 S CA 0.386 58.628 58.200 0.070 0.000 0.926 18 S CB 0.042 63.299 63.200 0.095 0.000 0.769 18 S HN -0.223 8.103 8.310 0.098 0.042 0.533 19 G N -0.518 108.302 108.800 0.034 0.000 2.157 19 G HA2 -0.413 3.565 3.960 0.030 0.000 0.239 19 G HA3 -0.413 3.563 3.960 0.027 0.000 0.239 19 G C -0.931 173.971 174.900 0.003 0.000 0.982 19 G CA 0.325 45.439 45.100 0.023 0.000 0.650 19 G HN -0.192 7.931 8.290 0.034 0.188 0.527 20 K N 1.406 121.804 120.400 -0.005 0.000 2.234 20 K HA 0.174 4.488 4.320 -0.010 0.000 0.282 20 K C -0.923 175.647 176.600 -0.049 0.000 1.039 20 K CA -1.320 54.957 56.287 -0.017 0.000 0.928 20 K CB 0.392 32.893 32.500 0.001 0.000 1.039 20 K HN -0.470 7.721 8.250 0.003 0.060 0.470 21 T N 1.529 116.053 114.554 -0.050 0.000 2.779 21 T HA 0.581 5.020 4.350 -0.087 -0.141 0.280 21 T C -0.455 174.209 174.700 -0.061 0.000 0.987 21 T CA -1.554 60.504 62.100 -0.070 0.000 0.966 21 T CB 1.264 70.085 68.868 -0.078 0.000 0.933 21 T HN 0.214 8.431 8.240 -0.038 0.000 0.442 22 K N 4.892 125.264 120.400 -0.046 0.000 2.324 22 K HA 0.410 4.662 4.320 -0.114 0.000 0.253 22 K C -2.079 174.483 176.600 -0.062 0.000 0.932 22 K CA -1.994 54.269 56.287 -0.040 0.000 0.799 22 K CB 3.161 35.751 32.500 0.151 0.000 1.154 22 K HN 0.906 9.021 8.250 -0.046 0.108 0.425 23 E N 2.579 122.608 120.200 -0.284 0.000 2.256 23 E HA 0.626 5.148 4.350 0.040 -0.149 0.268 23 E C -1.679 174.654 176.600 -0.445 0.000 0.877 23 E CA -1.188 55.103 56.400 -0.182 0.000 0.757 23 E CB 2.914 32.531 29.700 -0.139 0.000 1.183 23 E HN 0.197 8.255 8.360 -0.504 0.000 0.418 24 F N 3.485 123.483 119.950 0.080 0.000 2.662 24 F HA 0.238 4.694 4.527 -0.119 0.000 0.312 24 F C -1.702 173.973 175.800 -0.208 0.000 1.113 24 F CA -1.228 56.689 58.000 -0.138 0.000 0.951 24 F CB 4.823 43.589 39.000 -0.391 0.000 1.344 24 F HN 0.808 9.301 8.300 0.321 0.000 0.462 25 L N 0.766 121.925 121.223 -0.106 0.000 2.319 25 L HA 0.103 4.459 4.340 0.026 0.000 0.280 25 L C -1.641 175.041 176.870 -0.314 0.000 1.099 25 L CA 0.119 54.898 54.840 -0.102 0.000 0.828 25 L CB 0.632 42.652 42.059 -0.064 0.000 1.150 25 L HN 0.336 8.529 8.230 -0.062 0.000 0.442 26 F N 6.291 126.272 119.950 0.052 0.000 2.631 26 F HA 0.191 4.706 4.527 -0.021 0.000 0.328 26 F C -1.331 174.474 175.800 0.009 0.000 1.067 26 F CA -1.254 56.751 58.000 0.007 0.000 0.969 26 F CB 4.459 43.455 39.000 -0.007 0.000 1.332 26 F HN 0.856 9.283 8.300 0.212 0.000 0.490 27 S N 0.477 116.310 115.700 0.221 0.000 2.554 27 S HA 0.492 5.019 4.470 0.095 0.000 0.278 27 S C -0.567 174.102 174.600 0.116 0.000 1.242 27 S CA -2.197 56.075 58.200 0.120 0.000 1.051 27 S CB -0.062 63.181 63.200 0.071 0.000 0.986 27 S HN -0.194 8.440 8.310 0.280 -0.156 0.502 28 P HA -0.170 4.303 4.420 0.088 0.000 0.225 28 P C 0.458 177.792 177.300 0.057 0.000 1.148 28 P CA 2.205 65.362 63.100 0.096 0.000 0.779 28 P CB 0.184 31.974 31.700 0.149 0.000 0.780 29 N N -4.423 114.308 118.700 0.051 0.000 2.463 29 N HA -0.152 4.605 4.740 0.028 0.000 0.181 29 N C -0.480 175.045 175.510 0.025 0.000 1.078 29 N CA 0.423 53.493 53.050 0.033 0.000 0.902 29 N CB 0.309 38.812 38.487 0.028 0.000 0.970 29 N HN 0.087 8.446 8.380 0.057 0.056 0.451 30 D N -0.456 119.959 120.400 0.026 0.000 2.339 30 D HA 0.127 4.776 4.640 0.014 0.000 0.245 30 D C -0.911 175.375 176.300 -0.024 0.000 1.115 30 D CA 0.844 54.846 54.000 0.002 0.000 0.917 30 D CB 1.574 42.369 40.800 -0.007 0.000 1.192 30 D HN -0.154 8.067 8.370 0.043 0.175 0.428 31 S N -0.797 114.891 115.700 -0.019 0.000 2.480 31 S HA 0.193 4.661 4.470 -0.004 0.000 0.286 31 S C 0.570 175.138 174.600 -0.054 0.000 1.180 31 S CA -0.498 57.700 58.200 -0.003 0.000 1.075 31 S CB 1.974 65.213 63.200 0.065 0.000 0.996 31 S HN 0.029 8.336 8.310 -0.005 0.000 0.487 32 A N 5.242 128.030 122.820 -0.053 0.000 1.917 32 A HA -0.377 3.845 4.320 -0.164 0.000 0.219 32 A C 1.753 179.302 177.584 -0.058 0.000 1.182 32 A CA 3.674 55.661 52.037 -0.084 0.000 0.633 32 A CB -0.603 18.375 19.000 -0.037 0.000 0.819 32 A HN 0.073 8.207 8.150 -0.027 0.000 0.448 33 S N -4.154 111.552 115.700 0.009 0.000 2.406 33 S HA -0.339 4.130 4.470 -0.001 0.000 0.228 33 S C 1.382 175.981 174.600 -0.001 0.000 1.020 33 S CA 2.440 60.647 58.200 0.011 0.000 0.965 33 S CB -0.410 62.816 63.200 0.043 0.000 0.798 33 S HN 0.119 8.445 8.310 0.047 0.012 0.488 34 D N 3.336 123.755 120.400 0.031 0.000 2.117 34 D HA -0.186 4.497 4.640 0.070 0.000 0.198 34 D C 2.264 178.579 176.300 0.026 0.000 0.982 34 D CA 3.274 57.309 54.000 0.058 0.000 0.828 34 D CB 0.161 41.017 40.800 0.093 0.000 0.967 34 D HN -0.859 7.539 8.370 0.047 0.000 0.464 35 I N 0.117 120.623 120.570 -0.106 0.000 2.226 35 I HA -0.572 3.447 4.170 -0.252 0.000 0.245 35 I C 1.744 177.807 176.117 -0.090 0.000 1.100 35 I CA 4.151 65.287 61.300 -0.273 0.000 1.374 35 I CB -0.132 37.452 38.000 -0.693 0.000 1.057 35 I HN 0.086 8.223 8.210 -0.122 0.000 0.413 36 A N -0.575 122.208 122.820 -0.061 0.000 1.917 36 A HA -0.419 3.850 4.320 -0.084 0.000 0.219 36 A C 1.920 179.589 177.584 0.142 0.000 1.182 36 A CA 3.668 55.696 52.037 -0.015 0.000 0.633 36 A CB -1.108 17.893 19.000 0.002 0.000 0.819 36 A HN 0.479 8.399 8.150 -0.085 0.179 0.448 37 K N -2.192 118.316 120.400 0.180 0.000 2.103 37 K HA -0.266 4.291 4.320 0.396 0.000 0.204 37 K C 1.894 178.629 176.600 0.226 0.000 1.052 37 K CA 2.504 58.929 56.287 0.231 0.000 0.945 37 K CB -0.422 32.125 32.500 0.079 0.000 0.722 37 K HN -0.648 7.562 8.250 0.100 0.100 0.443 38 H N -0.164 118.969 119.070 0.105 0.000 2.321 38 H HA -0.298 4.503 4.556 0.138 -0.162 0.300 38 H C 1.805 177.195 175.328 0.103 0.000 1.087 38 H CA 3.241 59.359 56.048 0.117 0.000 1.319 38 H CB 0.442 30.280 29.762 0.126 0.000 1.379 38 H HN -0.474 7.879 8.280 0.250 0.078 0.501 39 V N -4.724 115.368 119.914 0.297 0.000 2.548 39 V HA -0.327 3.987 4.120 0.323 0.000 0.249 39 V C 1.561 177.774 176.094 0.198 0.000 1.055 39 V CA 2.205 64.677 62.300 0.286 0.000 1.065 39 V CB -0.571 31.441 31.823 0.316 0.000 0.681 39 V HN 0.033 8.263 8.190 0.252 0.111 0.462 40 Y N -0.852 119.512 120.300 0.107 0.000 2.114 40 Y HA -0.542 4.050 4.550 0.070 0.000 0.282 40 Y C 0.205 176.130 175.900 0.042 0.000 1.165 40 Y CA 3.472 61.608 58.100 0.059 0.000 1.148 40 Y CB 0.306 38.775 38.460 0.014 0.000 0.972 40 Y HN -0.186 8.211 8.280 0.195 0.000 0.504 41 D N -7.587 112.920 120.400 0.178 0.000 2.093 41 D HA -0.044 4.645 4.640 0.082 0.000 0.067 41 D C -1.284 174.999 176.300 -0.028 0.000 1.444 41 D CA 0.163 54.204 54.000 0.069 0.000 1.102 41 D CB 0.408 41.236 40.800 0.045 0.000 2.831 41 D HN -0.695 7.780 8.370 0.175 0.000 0.196 42 N N -0.958 117.704 118.700 -0.063 0.000 2.459 42 N HA 0.135 4.814 4.740 -0.102 0.000 0.288 42 N C -0.598 174.837 175.510 -0.126 0.000 1.186 42 N CA -1.343 51.638 53.050 -0.116 0.000 0.917 42 N CB 1.973 40.369 38.487 -0.153 0.000 1.219 42 N HN -0.198 8.151 8.380 -0.052 0.000 0.525 43 W N -0.065 121.137 121.300 -0.164 0.000 2.264 43 W HA 0.231 4.858 4.660 -0.056 0.000 0.331 43 W C -1.768 174.759 176.519 0.013 0.000 1.364 43 W CA -2.455 54.856 57.345 -0.058 0.000 1.253 43 W CB -1.410 28.056 29.460 0.010 0.000 1.215 43 W HN 0.353 8.610 8.180 0.128 0.000 0.561 44 P HA -0.126 4.326 4.420 -0.083 -0.082 0.268 44 P C -1.511 175.842 177.300 0.088 0.000 1.204 44 P CA -0.018 63.111 63.100 0.049 0.000 0.768 44 P CB 0.812 32.589 31.700 0.129 0.000 0.842 45 M N 3.234 122.779 119.600 -0.092 0.000 2.544 45 M HA 0.066 4.604 4.480 0.097 0.000 0.251 45 M C 0.287 176.661 176.300 0.124 0.000 1.189 45 M CA 1.804 57.079 55.300 -0.042 0.000 1.218 45 M CB 1.617 34.083 32.600 -0.223 0.000 1.259 45 M HN 0.650 9.247 8.290 -0.130 -0.385 0.495 46 D N -2.273 118.183 120.400 0.095 0.000 2.668 46 D HA 0.064 4.826 4.640 0.203 0.000 0.247 46 D C -1.516 174.931 176.300 0.244 0.000 1.268 46 D CA -0.444 53.654 54.000 0.164 0.000 0.842 46 D CB 0.068 40.944 40.800 0.126 0.000 1.399 46 D HN -0.531 8.071 8.370 0.034 -0.212 0.530 47 W N 0.175 121.490 121.300 0.026 0.000 3.508 47 W HA -0.367 4.311 4.660 0.029 0.000 0.442 47 W C -1.586 174.933 176.519 0.001 0.000 1.809 47 W CA 0.134 57.491 57.345 0.019 0.000 0.547 47 W CB -0.259 29.213 29.460 0.020 0.000 2.872 47 W HN 0.268 8.623 8.180 0.292 0.000 0.585 48 E N 4.903 124.940 120.200 -0.272 0.000 1.795 48 E HA -0.027 4.230 4.350 -0.155 0.000 0.261 48 E C -0.651 175.704 176.600 -0.409 0.000 1.238 48 E CA -0.211 56.027 56.400 -0.269 0.000 1.001 48 E CB -1.130 28.436 29.700 -0.223 0.000 1.065 48 E HN 0.284 8.494 8.360 -0.249 0.000 0.418 49 E N 2.728 122.755 120.200 -0.289 0.000 2.518 49 E HA 0.260 4.404 4.350 -0.343 0.000 0.248 49 E C -1.056 175.486 176.600 -0.095 0.000 1.028 49 E CA -1.946 54.323 56.400 -0.218 0.000 0.922 49 E CB 2.333 32.046 29.700 0.021 0.000 1.299 49 E HN -0.219 8.039 8.360 -0.143 0.016 0.457 50 E N -0.510 119.666 120.200 -0.040 0.000 2.354 50 E HA 0.014 4.537 4.350 -0.046 -0.201 0.269 50 E C 1.384 177.985 176.600 0.001 0.000 1.036 50 E CA -0.821 55.565 56.400 -0.024 0.000 0.876 50 E CB 1.406 31.100 29.700 -0.009 0.000 1.009 50 E HN -0.191 8.160 8.360 -0.015 0.000 0.416 51 Q N 7.491 127.286 119.800 -0.009 0.000 2.112 51 Q HA -0.241 4.101 4.340 0.002 0.000 0.206 51 Q C 1.027 177.035 176.000 0.014 0.000 0.987 51 Q CA 3.139 58.941 55.803 -0.000 0.000 0.858 51 Q CB 0.221 28.953 28.738 -0.011 0.000 0.905 51 Q HN 0.808 9.066 8.270 -0.020 0.000 0.420 52 V N -5.856 114.065 119.914 0.013 0.000 3.620 52 V HA 0.149 4.279 4.120 0.016 0.000 0.286 52 V C -0.901 175.210 176.094 0.028 0.000 1.288 52 V CA -0.776 61.534 62.300 0.017 0.000 1.178 52 V CB 0.060 31.889 31.823 0.010 0.000 0.986 52 V HN -0.235 8.492 8.190 0.007 -0.533 0.431 53 S N 0.159 115.885 115.700 0.044 0.000 2.862 53 S HA -0.319 4.503 4.470 0.101 -0.292 0.843 53 S C -1.216 173.429 174.600 0.075 0.000 0.808 53 S CA 1.037 59.281 58.200 0.073 0.000 1.515 53 S CB -0.269 62.970 63.200 0.066 0.000 1.082 53 S HN -0.292 7.808 8.310 0.039 0.233 0.447 54 S N 7.320 123.086 115.700 0.109 0.000 2.511 54 S HA 0.288 4.811 4.470 0.088 0.000 0.233 54 S C -1.676 173.043 174.600 0.198 0.000 1.104 54 S CA -1.618 56.646 58.200 0.105 0.000 1.129 54 S CB 1.452 64.684 63.200 0.053 0.000 1.159 54 S HN -0.395 8.148 8.310 0.140 -0.149 0.451 55 P HA -0.033 4.978 4.420 0.985 0.000 0.224 55 P C 0.601 178.120 177.300 0.365 0.000 1.157 55 P CA 1.263 64.668 63.100 0.509 0.000 0.799 55 P CB 0.413 32.268 31.700 0.259 0.000 0.809 56 N N -2.846 115.952 118.700 0.164 0.000 2.571 56 N HA -0.203 4.589 4.740 0.086 0.000 0.189 56 N C 0.201 175.744 175.510 0.055 0.000 1.154 56 N CA 1.372 54.470 53.050 0.079 0.000 0.907 56 N CB -0.155 38.340 38.487 0.014 0.000 0.977 56 N HN 0.240 8.663 8.380 0.127 0.033 0.449 57 I N -6.741 113.861 120.570 0.054 0.000 2.928 57 I HA -0.067 4.114 4.170 0.019 0.000 0.266 57 I C -1.009 175.102 176.117 -0.010 0.000 1.234 57 I CA 0.441 61.747 61.300 0.011 0.000 1.483 57 I CB 0.219 38.211 38.000 -0.014 0.000 1.097 57 I HN -0.934 7.251 8.210 0.084 0.075 0.455 58 L N 1.256 122.462 121.223 -0.029 0.000 2.264 58 L HA 0.480 4.959 4.340 -0.050 -0.169 0.287 58 L C -0.904 176.004 176.870 0.063 0.000 1.039 58 L CA -0.918 53.880 54.840 -0.069 0.000 0.829 58 L CB -0.484 41.354 42.059 -0.369 0.000 1.211 58 L HN -0.918 7.285 8.230 0.026 0.042 0.427 59 R N 1.398 121.960 120.500 0.104 0.000 2.836 59 R HA 0.368 4.800 4.340 0.153 0.000 0.269 59 R C -2.165 174.242 176.300 0.179 0.000 1.010 59 R CA -1.830 54.375 56.100 0.174 0.000 0.930 59 R CB 4.957 35.410 30.300 0.256 0.000 1.218 59 R HN 0.330 8.658 8.270 0.097 0.000 0.473 60 L N -2.897 118.442 121.223 0.193 0.000 2.365 60 L HA 0.607 5.002 4.340 0.092 0.000 0.273 60 L C -1.643 175.283 176.870 0.093 0.000 1.000 60 L CA -0.556 54.358 54.840 0.124 0.000 0.819 60 L CB 2.444 44.558 42.059 0.092 0.000 1.284 60 L HN -0.007 8.360 8.230 0.228 0.000 0.418 61 I N 0.913 121.478 120.570 -0.007 0.000 2.362 61 I HA 0.340 4.561 4.170 -0.202 -0.172 0.289 61 I C -1.564 174.604 176.117 0.084 0.000 0.994 61 I CA -0.672 60.546 61.300 -0.137 0.000 1.158 61 I CB 2.429 40.202 38.000 -0.379 0.000 1.315 61 I HN 1.023 9.150 8.210 0.022 0.097 0.451 62 Y N 9.297 129.564 120.300 -0.054 0.000 2.883 62 Y HA 0.116 4.675 4.550 0.015 0.000 0.385 62 Y C -2.239 173.660 175.900 -0.002 0.000 1.067 62 Y CA -2.847 55.252 58.100 -0.002 0.000 1.682 62 Y CB -0.537 37.931 38.460 0.012 0.000 1.606 62 Y HN 0.912 9.170 8.280 0.140 0.106 0.508 63 Q N 0.273 120.073 119.800 -0.000 0.000 2.387 63 Q HA -0.451 3.861 4.340 -0.045 0.000 0.342 63 Q C -0.379 175.528 176.000 -0.156 0.000 1.318 63 Q CA 0.806 56.570 55.803 -0.064 0.000 0.909 63 Q CB -0.288 28.422 28.738 -0.047 0.000 1.032 63 Q HN -0.571 7.658 8.270 0.092 0.097 0.308 64 G N 0.481 109.155 108.800 -0.211 0.000 2.284 64 G HA2 -0.295 3.559 3.960 -0.177 0.000 0.230 64 G HA3 -0.295 3.594 3.960 -0.119 0.000 0.230 64 G C -2.260 172.568 174.900 -0.119 0.000 1.021 64 G CA 0.157 45.160 45.100 -0.161 0.000 0.619 64 G HN 0.218 8.329 8.290 -0.298 0.000 0.510 65 R N -1.228 119.213 120.500 -0.098 0.000 2.628 65 R HA 0.400 4.792 4.340 0.086 0.000 0.288 65 R C -1.730 174.581 176.300 0.017 0.000 0.980 65 R CA -1.746 54.368 56.100 0.022 0.000 0.891 65 R CB 2.070 32.427 30.300 0.095 0.000 1.188 65 R HN -0.449 7.658 8.270 -0.106 0.100 0.450 66 F N 1.939 121.938 119.950 0.082 0.000 2.413 66 F HA 0.449 5.283 4.527 0.103 -0.246 0.359 66 F C 0.632 176.498 175.800 0.109 0.000 1.122 66 F CA -0.040 58.014 58.000 0.090 0.000 1.160 66 F CB -0.221 38.813 39.000 0.057 0.000 1.146 66 F HN 0.401 9.018 8.300 0.529 0.000 0.514 67 L N 3.656 125.040 121.223 0.268 0.000 2.095 67 L HA -0.087 4.382 4.340 0.215 0.000 0.204 67 L C 0.220 177.260 176.870 0.284 0.000 1.080 67 L CA 1.339 56.310 54.840 0.219 0.000 0.759 67 L CB 0.787 42.920 42.059 0.123 0.000 0.914 67 L HN 0.150 8.519 8.230 0.233 0.000 0.439 68 H N -5.505 113.644 119.070 0.132 0.000 2.849 68 H HA -0.005 4.617 4.556 0.111 0.000 0.271 68 H C -0.711 174.701 175.328 0.140 0.000 1.461 68 H CA -0.338 55.778 56.048 0.113 0.000 1.146 68 H CB 2.917 32.721 29.762 0.070 0.000 1.834 68 H HN -0.728 7.708 8.280 0.260 0.000 0.555 69 G N -2.466 106.288 108.800 -0.076 0.000 2.777 69 G HA2 -0.118 3.975 3.960 0.105 0.000 0.211 69 G HA3 -0.118 3.865 3.960 0.038 0.000 0.211 69 G C -1.083 173.955 174.900 0.230 0.000 1.149 69 G CA 0.886 46.035 45.100 0.082 0.000 0.785 69 G HN 0.388 8.292 8.290 -0.642 0.000 0.536 70 N N -2.694 116.165 118.700 0.264 0.000 2.278 70 N HA -0.016 4.844 4.740 0.199 0.000 0.239 70 N C -1.507 174.107 175.510 0.174 0.000 1.411 70 N CA 0.178 53.373 53.050 0.241 0.000 0.908 70 N CB 1.038 39.721 38.487 0.326 0.000 1.307 70 N HN -0.662 7.868 8.380 0.325 0.045 0.522 71 V N 0.724 120.736 119.914 0.164 0.000 2.811 71 V HA 0.114 4.266 4.120 0.054 0.000 0.302 71 V C -0.169 175.935 176.094 0.017 0.000 1.063 71 V CA -1.021 61.322 62.300 0.072 0.000 1.088 71 V CB 1.997 33.848 31.823 0.046 0.000 0.982 71 V HN -0.325 7.987 8.190 0.203 0.000 0.485 72 T N 3.426 117.975 114.554 -0.009 0.000 2.868 72 T HA 0.128 4.638 4.350 -0.016 -0.170 0.292 72 T C 1.468 176.133 174.700 -0.058 0.000 1.028 72 T CA -0.414 61.673 62.100 -0.022 0.000 1.059 72 T CB 1.261 70.125 68.868 -0.007 0.000 0.991 72 T HN -0.133 8.100 8.240 -0.012 0.000 0.531 73 L N 0.958 122.150 121.223 -0.051 0.000 2.046 73 L HA -0.221 4.041 4.340 -0.129 0.000 0.208 73 L C 2.961 179.796 176.870 -0.059 0.000 1.077 73 L CA 2.712 57.511 54.840 -0.067 0.000 0.747 73 L CB -1.629 40.424 42.059 -0.009 0.000 0.896 73 L HN -0.028 8.183 8.230 -0.032 0.000 0.432 74 G N -2.259 106.535 108.800 -0.010 0.000 2.422 74 G HA2 -0.303 3.670 3.960 0.021 0.000 0.218 74 G HA3 -0.303 3.678 3.960 0.034 0.000 0.218 74 G C -0.007 174.874 174.900 -0.033 0.000 1.146 74 G CA 1.926 47.030 45.100 0.006 0.000 0.769 74 G HN 0.374 8.566 8.290 0.006 0.102 0.547 75 A N -0.050 122.740 122.820 -0.051 0.000 2.119 75 A HA -0.024 4.269 4.320 -0.045 0.000 0.217 75 A C 1.287 178.804 177.584 -0.112 0.000 1.153 75 A CA 1.900 53.899 52.037 -0.064 0.000 0.692 75 A CB -0.484 18.483 19.000 -0.056 0.000 0.799 75 A HN -0.609 7.409 8.150 -0.044 0.106 0.458 76 L N -5.206 115.899 121.223 -0.197 0.000 2.599 76 L HA -0.166 3.955 4.340 -0.366 0.000 0.230 76 L C -1.003 175.700 176.870 -0.279 0.000 1.141 76 L CA -0.321 54.272 54.840 -0.412 0.000 0.877 76 L CB -0.258 41.326 42.059 -0.792 0.000 1.009 76 L HN -0.842 7.108 8.230 -0.173 0.176 0.447 77 K N -4.792 115.539 120.400 -0.115 0.000 4.766 77 K HA -0.369 4.013 4.320 -0.038 -0.086 0.384 77 K C -1.462 175.144 176.600 0.010 0.000 1.097 77 K CA 0.376 56.646 56.287 -0.028 0.000 1.147 77 K CB -2.933 29.581 32.500 0.023 0.000 1.603 77 K HN -0.591 7.389 8.250 -0.110 0.205 0.421 78 L N 1.739 122.949 121.223 -0.021 0.000 2.343 78 L HA 0.441 4.809 4.340 0.045 0.000 0.278 78 L C -2.013 174.807 176.870 -0.083 0.000 0.996 78 L CA -3.301 51.540 54.840 0.002 0.000 0.831 78 L CB 1.630 43.712 42.059 0.038 0.000 1.232 78 L HN -0.153 8.053 8.230 -0.039 0.000 0.413 79 P HA 0.079 4.197 4.420 -0.503 0.000 0.266 79 P C -1.362 175.837 177.300 -0.168 0.000 1.215 79 P CA -0.520 62.417 63.100 -0.271 0.000 0.763 79 P CB -0.073 31.530 31.700 -0.162 0.000 0.806 80 F N 1.470 121.437 119.950 0.028 0.000 2.518 80 F HA -0.287 4.260 4.527 0.034 0.000 0.359 80 F C 1.172 176.986 175.800 0.024 0.000 1.118 80 F CA -1.695 56.322 58.000 0.027 0.000 1.287 80 F CB -0.196 38.818 39.000 0.023 0.000 1.132 80 F HN -0.136 7.406 8.300 -1.263 0.000 0.587 81 G N 0.904 109.858 108.800 0.258 0.000 2.157 81 G HA2 -0.424 3.670 3.960 0.128 0.000 0.239 81 G HA3 -0.424 3.636 3.960 0.167 0.000 0.239 81 G C -1.970 172.987 174.900 0.094 0.000 0.982 81 G CA 0.105 45.299 45.100 0.156 0.000 0.650 81 G HN 0.335 8.774 8.290 0.249 0.000 0.527 82 K N -1.677 118.774 120.400 0.084 0.000 2.444 82 K HA 0.354 4.703 4.320 0.048 0.000 0.252 82 K C -1.841 174.795 176.600 0.060 0.000 0.993 82 K CA -1.853 54.467 56.287 0.055 0.000 0.847 82 K CB 1.799 34.319 32.500 0.034 0.000 1.340 82 K HN -0.821 7.446 8.250 0.104 0.046 0.446 83 T N 3.506 118.087 114.554 0.045 0.000 2.771 83 T HA 0.308 4.892 4.350 0.060 -0.197 0.291 83 T C 0.026 174.756 174.700 0.051 0.000 0.954 83 T CA 0.094 62.221 62.100 0.046 0.000 1.045 83 T CB 0.545 69.429 68.868 0.025 0.000 0.917 83 T HN 0.037 8.298 8.240 0.034 0.000 0.484 84 T N 9.300 123.896 114.554 0.071 0.000 2.824 84 T HA 0.278 4.669 4.350 0.070 0.000 0.282 84 T C -2.164 172.577 174.700 0.069 0.000 0.993 84 T CA -0.435 61.717 62.100 0.087 0.000 0.967 84 T CB 2.180 71.132 68.868 0.141 0.000 0.960 84 T HN 1.038 9.214 8.240 0.081 0.113 0.441 85 V N 6.890 126.827 119.914 0.039 0.000 2.472 85 V HA 0.318 4.561 4.120 -0.015 -0.131 0.290 85 V C -1.755 174.343 176.094 0.008 0.000 1.037 85 V CA -1.313 60.980 62.300 -0.012 0.000 0.908 85 V CB 2.065 33.850 31.823 -0.063 0.000 0.985 85 V HN 0.446 8.656 8.190 0.033 0.000 0.454 86 M N 6.192 125.766 119.600 -0.043 0.000 2.550 86 M HA 0.391 4.936 4.480 0.108 0.000 0.292 86 M C -2.139 174.082 176.300 -0.131 0.000 1.221 86 M CA -0.975 54.333 55.300 0.013 0.000 0.873 86 M CB 5.011 37.660 32.600 0.081 0.000 1.727 86 M HN 0.738 8.976 8.290 -0.088 0.000 0.459 87 H N 0.559 119.614 119.070 -0.026 0.000 2.481 87 H HA 0.419 5.074 4.556 -0.049 -0.128 0.333 87 H C -1.421 173.874 175.328 -0.055 0.000 1.066 87 H CA -0.962 55.052 56.048 -0.056 0.000 1.209 87 H CB 2.181 31.889 29.762 -0.091 0.000 1.445 87 H HN 0.774 9.168 8.280 0.189 0.000 0.488 88 L N 2.786 124.036 121.223 0.045 0.000 2.334 88 L HA 0.414 4.784 4.340 0.049 0.000 0.276 88 L C -0.769 176.139 176.870 0.064 0.000 1.014 88 L CA -1.594 53.266 54.840 0.033 0.000 0.815 88 L CB 1.478 43.525 42.059 -0.019 0.000 1.268 88 L HN 0.855 9.091 8.230 0.010 0.000 0.428 89 V N -4.880 115.094 119.914 0.100 0.000 2.540 89 V HA 0.519 4.713 4.120 0.122 0.000 0.302 89 V C -2.285 173.879 176.094 0.116 0.000 1.035 89 V CA -2.158 60.219 62.300 0.128 0.000 0.873 89 V CB 2.536 34.469 31.823 0.184 0.000 0.992 89 V HN 0.394 8.647 8.190 0.106 0.000 0.428 90 A N 4.385 127.278 122.820 0.121 0.000 2.393 90 A HA 1.023 5.634 4.320 0.026 -0.275 0.306 90 A C -0.983 176.623 177.584 0.037 0.000 1.050 90 A CA -1.358 50.721 52.037 0.069 0.000 0.724 90 A CB 3.052 22.116 19.000 0.107 0.000 1.248 90 A HN 0.323 8.558 8.150 0.141 0.000 0.424 91 R N 2.957 123.455 120.500 -0.004 0.000 2.532 91 R HA 0.104 4.447 4.340 0.004 0.000 0.297 91 R C -0.769 175.511 176.300 -0.033 0.000 0.984 91 R CA -0.995 55.102 56.100 -0.005 0.000 0.884 91 R CB 1.745 32.051 30.300 0.010 0.000 1.182 91 R HN -0.150 8.103 8.270 -0.028 0.000 0.442 92 E N -1.799 118.379 120.200 -0.038 0.000 2.883 92 E HA -0.373 3.950 4.350 -0.045 0.000 0.271 92 E C -1.054 175.503 176.600 -0.072 0.000 1.049 92 E CA 1.087 57.459 56.400 -0.046 0.000 0.817 92 E CB -1.158 28.525 29.700 -0.028 0.000 1.407 92 E HN 0.536 8.878 8.360 -0.030 0.000 0.434 93 T N -0.676 113.815 114.554 -0.104 0.000 2.884 93 T HA -0.105 4.321 4.350 -0.135 -0.156 0.298 93 T C -0.801 173.806 174.700 -0.154 0.000 0.998 93 T CA 0.518 62.531 62.100 -0.146 0.000 1.124 93 T CB 0.489 69.243 68.868 -0.190 0.000 0.931 93 T HN -0.474 7.670 8.240 -0.100 0.036 0.531 94 L N 8.617 129.755 121.223 -0.142 0.000 2.307 94 L HA 0.399 4.661 4.340 -0.131 0.000 0.282 94 L C -1.744 175.030 176.870 -0.160 0.000 1.051 94 L CA -3.237 51.523 54.840 -0.132 0.000 0.804 94 L CB 0.635 42.637 42.059 -0.095 0.000 1.197 94 L HN -0.245 7.903 8.230 -0.136 0.000 0.431 95 P HA -0.098 4.203 4.420 -0.199 0.000 0.269 95 P C -0.879 176.330 177.300 -0.153 0.000 1.263 95 P CA 0.057 63.052 63.100 -0.175 0.000 0.813 95 P CB -0.066 31.535 31.700 -0.165 0.000 0.868 96 E N 0.820 120.923 120.200 -0.162 0.000 7.199 96 E HA -0.353 4.059 4.350 -0.160 -0.157 0.263 96 E C -1.329 175.206 176.600 -0.109 0.000 1.009 96 E CA 0.469 56.776 56.400 -0.155 0.000 1.473 96 E CB -1.992 27.596 29.700 -0.188 0.000 0.927 96 E HN -0.155 8.102 8.360 -0.170 0.000 0.276 97 P HA -0.195 4.194 4.420 -0.052 0.000 0.211 97 P C 0.112 177.389 177.300 -0.039 0.000 1.181 97 P CA 2.217 65.289 63.100 -0.046 0.000 0.929 97 P CB 0.343 32.040 31.700 -0.004 0.000 0.789 98 N N -5.560 113.120 118.700 -0.034 0.000 2.193 98 N HA -0.011 4.707 4.740 -0.037 0.000 0.236 98 N C -1.249 174.240 175.510 -0.035 0.000 1.347 98 N CA -0.180 52.852 53.050 -0.030 0.000 0.812 98 N CB 1.088 39.567 38.487 -0.013 0.000 1.297 98 N HN -0.008 8.355 8.380 -0.029 0.000 0.499 99 S N -2.070 113.597 115.700 -0.054 0.000 3.361 99 S HA -0.322 4.083 4.470 -0.109 0.000 0.288 99 S C 0.641 175.222 174.600 -0.032 0.000 1.269 99 S CA 1.315 59.474 58.200 -0.068 0.000 0.976 99 S CB -1.341 61.819 63.200 -0.068 0.000 1.162 99 S HN 0.141 8.413 8.310 -0.063 0.000 0.643 100 Q N 0.345 120.140 119.800 -0.009 0.000 2.020 100 Q HA -0.165 4.185 4.340 0.016 0.000 0.202 100 Q C 1.005 177.027 176.000 0.037 0.000 0.982 100 Q CA 1.422 57.236 55.803 0.017 0.000 0.838 100 Q CB 0.314 29.068 28.738 0.026 0.000 0.899 100 Q HN 0.048 8.266 8.270 -0.010 0.046 0.423 101 G N -1.129 107.696 108.800 0.042 0.000 2.198 101 G HA2 -0.258 3.818 3.960 0.100 0.000 0.257 101 G HA3 -0.258 3.777 3.960 0.125 0.000 0.257 101 G C -1.535 173.427 174.900 0.104 0.000 1.042 101 G CA -0.119 45.038 45.100 0.095 0.000 0.791 101 G HN -0.073 8.580 8.290 0.024 -0.349 0.502 102 Q N -0.197 119.650 119.800 0.079 0.000 2.281 102 Q HA -0.121 4.257 4.340 0.062 0.000 0.267 102 Q C -1.028 175.018 176.000 0.077 0.000 1.053 102 Q CA 0.637 56.481 55.803 0.068 0.000 0.905 102 Q CB 0.045 28.815 28.738 0.053 0.000 1.195 102 Q HN -0.559 8.067 8.270 0.069 -0.315 0.398 103 R N 3.702 124.243 120.500 0.069 0.000 2.885 103 R HA 0.259 4.638 4.340 0.065 0.000 0.260 103 R C -1.377 174.949 176.300 0.043 0.000 1.107 103 R CA -1.185 54.954 56.100 0.065 0.000 0.978 103 R CB 1.100 31.451 30.300 0.084 0.000 1.227 103 R HN 0.035 8.343 8.270 0.063 0.000 0.473 104 N N -1.158 117.563 118.700 0.035 0.000 2.476 104 N HA 0.160 4.913 4.740 0.021 0.000 0.276 104 N C 0.240 175.764 175.510 0.023 0.000 1.204 104 N CA -0.943 52.121 53.050 0.023 0.000 0.974 104 N CB 1.016 39.511 38.487 0.013 0.000 1.204 104 N HN -0.027 8.376 8.380 0.039 0.000 0.543 105 R N 1.014 121.524 120.500 0.017 0.000 2.070 105 R HA -0.143 4.207 4.340 0.017 0.000 0.233 105 R C 0.337 176.645 176.300 0.013 0.000 1.137 105 R CA 1.089 57.197 56.100 0.014 0.000 0.945 105 R CB -0.265 30.041 30.300 0.010 0.000 0.845 105 R HN 0.277 8.555 8.270 0.013 0.000 0.430 106 E N -4.464 115.742 120.200 0.010 0.000 2.660 106 E HA -0.341 4.013 4.350 0.007 0.000 0.260 106 E C -1.408 175.195 176.600 0.005 0.000 1.122 106 E CA 0.915 57.320 56.400 0.009 0.000 0.755 106 E CB -2.013 27.695 29.700 0.013 0.000 1.345 106 E HN 0.292 8.658 8.360 0.009 0.000 0.421 107 K N -1.345 119.057 120.400 0.004 0.000 2.581 107 K HA 0.252 4.572 4.320 0.000 0.000 0.249 107 K C -1.423 175.178 176.600 0.001 0.000 0.966 107 K CA -0.863 55.425 56.287 0.001 0.000 0.811 107 K CB 1.970 34.470 32.500 0.001 0.000 1.223 107 K HN -0.350 7.881 8.250 0.005 0.021 0.438 108 T N 3.517 118.070 114.554 -0.000 0.000 2.888 108 T HA -0.076 4.274 4.350 -0.000 0.000 0.301 108 T C 0.782 175.481 174.700 -0.001 0.000 1.001 108 T CA 1.187 63.286 62.100 -0.001 0.000 1.147 108 T CB -0.066 68.801 68.868 -0.002 0.000 0.931 108 T HN 0.356 8.596 8.240 -0.001 0.000 0.541 109 G N 3.827 112.627 108.800 -0.000 0.000 2.352 109 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.204 109 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.204 109 G C -0.775 174.126 174.900 0.001 0.000 1.004 109 G CA -0.123 44.977 45.100 -0.000 0.000 0.648 109 G HN 0.161 8.451 8.290 -0.000 0.000 0.491 110 E N 2.037 122.238 120.200 0.002 0.000 2.561 110 E HA 0.197 4.549 4.350 0.003 0.000 0.254 110 E C -0.603 175.999 176.600 0.003 0.000 1.213 110 E CA -1.358 55.044 56.400 0.003 0.000 0.995 110 E CB 1.066 30.769 29.700 0.005 0.000 1.233 110 E HN -0.475 7.797 8.360 0.001 0.089 0.556 111 S N -1.797 113.905 115.700 0.004 0.000 3.393 111 S HA -0.243 4.230 4.470 0.004 0.000 0.655 111 S C -1.381 173.220 174.600 0.002 0.000 0.634 111 S CA 0.353 58.556 58.200 0.003 0.000 1.428 111 S CB -0.245 62.957 63.200 0.003 0.000 0.998 111 S HN 0.115 8.429 8.310 0.005 0.000 0.915 112 N N 4.452 123.154 118.700 0.003 0.000 2.500 112 N HA 0.072 4.813 4.740 0.002 0.000 0.236 112 N C -0.508 175.003 175.510 0.002 0.000 1.022 112 N CA -0.417 52.634 53.050 0.002 0.000 0.935 112 N CB -0.209 38.280 38.487 0.002 0.000 1.147 112 N HN 0.189 8.571 8.380 0.003 0.000 0.512 113 C N 3.470 122.771 119.300 0.001 0.000 2.382 113 C HA 0.180 4.641 4.460 0.001 0.000 0.363 113 C C 0.481 175.472 174.990 0.000 0.000 1.213 113 C CA -0.659 58.359 59.018 0.001 0.000 2.363 113 C CB 1.755 29.495 27.740 -0.000 0.000 2.397 113 C HN 0.501 8.732 8.230 0.001 0.000 0.573 114 C N 3.371 122.671 119.300 0.000 0.000 2.637 114 C HA 0.111 4.572 4.460 0.000 0.000 0.418 114 C C -0.403 174.587 174.990 -0.000 0.000 1.319 114 C CA -0.026 58.992 59.018 0.000 0.000 1.949 114 C CB 0.373 28.113 27.740 0.000 0.000 2.639 114 C HN 0.018 8.248 8.230 0.000 0.000 0.594 115 V N 2.025 121.939 119.914 -0.000 0.000 2.815 115 V HA 0.339 4.459 4.120 -0.000 0.000 0.314 115 V C -1.431 174.663 176.094 -0.000 0.000 1.064 115 V CA -0.884 61.416 62.300 -0.000 0.000 0.952 115 V CB 1.679 33.502 31.823 -0.000 0.000 1.020 115 V HN 0.113 8.303 8.190 0.000 0.000 0.439 116 I N 5.125 125.695 120.570 -0.000 0.000 2.604 116 I HA 0.227 4.397 4.170 -0.000 0.000 0.260 116 I C -2.024 174.092 176.117 -0.000 0.000 1.371 116 I CA 0.553 61.853 61.300 -0.000 0.000 1.015 116 I CB 0.006 38.006 38.000 -0.000 0.000 1.395 116 I HN 0.031 8.241 8.210 -0.000 0.000 0.498 117 L N 0.000 121.223 121.223 -0.000 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 117 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 117 L HN 0.000 8.230 8.230 -0.000 0.000 0.502