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 1eio_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTGKYEIES EKNYDEFMKR LALPSDAIDK ARNLKIISEV KQDGQNFTWS DATA SEQUENCE QQYPGGHSIT NTFTIGKECD IETIGGKKFK ATVQMEGGKV VVNSPNYHHT DATA SEQUENCE AEIVDGKLVE VSTVGGVSYE RVSKKLA 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 A HA 0.000 4.182 4.320 -0.229 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 2 F N 2.706 122.749 119.950 0.156 0.000 2.512 2 F HA 0.023 4.690 4.527 0.233 0.000 0.296 2 F C 1.083 177.007 175.800 0.207 0.000 1.110 2 F CA 0.616 58.751 58.000 0.224 0.000 1.446 2 F CB 1.168 40.387 39.000 0.365 0.000 1.092 2 F HN 0.581 9.137 8.300 0.427 0.000 0.554 3 T N 0.945 115.641 114.554 0.237 0.000 2.900 3 T HA -0.132 4.418 4.350 0.134 -0.119 0.307 3 T C -0.071 174.675 174.700 0.076 0.000 1.065 3 T CA 2.139 64.313 62.100 0.124 0.000 1.105 3 T CB 0.468 69.351 68.868 0.025 0.000 0.979 3 T HN -0.347 8.032 8.240 0.231 0.000 0.544 4 G N 1.088 109.912 108.800 0.040 0.000 2.368 4 G HA2 -0.107 3.783 3.960 -0.116 0.000 0.302 4 G HA3 -0.107 3.641 3.960 -0.353 0.000 0.302 4 G C -3.278 171.590 174.900 -0.053 0.000 1.329 4 G CA -0.058 44.967 45.100 -0.125 0.000 0.935 4 G HN 0.391 8.603 8.290 0.049 0.106 0.590 5 K N 1.852 122.165 120.400 -0.145 0.000 2.281 5 K HA 0.503 4.851 4.320 0.046 0.000 0.272 5 K C -1.732 174.800 176.600 -0.112 0.000 1.048 5 K CA -0.728 55.531 56.287 -0.046 0.000 0.898 5 K CB 1.293 33.764 32.500 -0.049 0.000 1.128 5 K HN 0.192 8.292 8.250 -0.250 0.000 0.460 6 Y N 4.785 125.053 120.300 -0.054 0.000 2.387 6 Y HA 0.477 5.121 4.550 -0.035 -0.115 0.336 6 Y C -0.565 175.329 175.900 -0.010 0.000 1.067 6 Y CA -1.577 56.502 58.100 -0.035 0.000 1.114 6 Y CB 2.508 40.947 38.460 -0.035 0.000 1.208 6 Y HN 1.075 9.431 8.280 0.311 0.110 0.458 7 E N 1.358 121.640 120.200 0.136 0.000 2.232 7 E HA 0.459 4.965 4.350 0.091 -0.102 0.265 7 E C -1.223 175.437 176.600 0.099 0.000 1.001 7 E CA -2.420 54.035 56.400 0.092 0.000 0.870 7 E CB 4.130 33.857 29.700 0.044 0.000 1.175 7 E HN 0.985 9.317 8.360 0.133 0.107 0.407 8 I N 1.926 122.537 120.570 0.069 0.000 2.533 8 I HA -0.206 4.007 4.170 0.071 0.000 0.284 8 I C -0.397 175.746 176.117 0.045 0.000 1.109 8 I CA 0.836 62.171 61.300 0.058 0.000 1.412 8 I CB -0.133 37.894 38.000 0.044 0.000 1.396 8 I HN 0.533 8.780 8.210 0.063 0.000 0.543 9 E N 8.598 128.826 120.200 0.046 0.000 2.086 9 E HA -0.107 4.261 4.350 0.030 0.000 0.190 9 E C 0.056 176.674 176.600 0.029 0.000 0.975 9 E CA 1.732 58.153 56.400 0.035 0.000 0.813 9 E CB 1.295 31.016 29.700 0.035 0.000 0.768 9 E HN 0.812 9.087 8.360 0.049 0.115 0.457 10 S N -3.867 111.853 115.700 0.034 0.000 2.633 10 S HA 0.103 4.597 4.470 0.039 0.000 0.271 10 S C -2.554 172.080 174.600 0.057 0.000 1.112 10 S CA 0.194 58.418 58.200 0.040 0.000 0.828 10 S CB 2.185 65.407 63.200 0.036 0.000 1.086 10 S HN -0.281 8.050 8.310 0.035 0.000 0.461 11 E N 0.568 120.821 120.200 0.087 0.000 2.429 11 E HA 0.526 4.964 4.350 0.146 0.000 0.276 11 E C -0.796 175.898 176.600 0.157 0.000 0.953 11 E CA -0.850 55.644 56.400 0.156 0.000 0.787 11 E CB 3.485 33.325 29.700 0.232 0.000 1.307 11 E HN 0.272 8.679 8.360 0.078 0.000 0.458 12 K N -1.673 118.846 120.400 0.198 0.000 2.637 12 K HA 0.218 4.614 4.320 0.127 0.000 0.184 12 K C -0.401 176.275 176.600 0.126 0.000 1.200 12 K CA 0.584 56.954 56.287 0.139 0.000 1.122 12 K CB 0.504 33.059 32.500 0.091 0.000 0.926 12 K HN 0.543 8.937 8.250 0.240 0.000 0.535 13 N N -1.441 117.346 118.700 0.145 0.000 2.127 13 N HA 0.028 4.776 4.740 0.012 0.000 0.229 13 N C -0.984 174.396 175.510 -0.216 0.000 1.374 13 N CA 0.920 53.990 53.050 0.034 0.000 0.763 13 N CB 0.916 39.484 38.487 0.135 0.000 1.269 13 N HN -0.179 8.359 8.380 0.263 0.000 0.516 14 Y N 0.373 120.426 120.300 -0.412 0.000 2.220 14 Y HA -0.283 3.231 4.550 -1.727 0.000 0.291 14 Y C 0.638 176.365 175.900 -0.289 0.000 1.129 14 Y CA 2.061 59.710 58.100 -0.752 0.000 1.161 14 Y CB -0.510 37.688 38.460 -0.436 0.000 0.997 14 Y HN -0.174 8.133 8.280 0.044 0.000 0.522 15 D N -1.217 118.600 120.400 -0.971 0.000 2.097 15 D HA -0.309 3.618 4.640 -1.188 0.000 0.195 15 D C 2.446 178.538 176.300 -0.347 0.000 0.989 15 D CA 3.845 57.294 54.000 -0.919 0.000 0.827 15 D CB -0.584 39.768 40.800 -0.746 0.000 0.966 15 D HN 0.273 7.932 8.370 -1.186 0.000 0.456 16 E N -1.692 118.380 120.200 -0.214 0.000 2.204 16 E HA -0.234 4.056 4.350 -0.100 0.000 0.194 16 E C 2.122 178.709 176.600 -0.023 0.000 0.989 16 E CA 2.051 58.396 56.400 -0.091 0.000 0.824 16 E CB -0.344 29.326 29.700 -0.049 0.000 0.756 16 E HN -0.141 8.055 8.360 -0.237 0.022 0.477 17 F N 2.399 122.252 119.950 -0.161 0.000 2.186 17 F HA -0.310 4.210 4.527 -0.011 0.000 0.299 17 F C 1.605 177.384 175.800 -0.035 0.000 1.090 17 F CA 3.540 61.496 58.000 -0.073 0.000 1.307 17 F CB 0.220 39.147 39.000 -0.123 0.000 1.019 17 F HN -0.457 7.652 8.300 0.002 0.192 0.489 18 M N -2.312 117.346 119.600 0.097 0.000 2.229 18 M HA -0.396 4.179 4.480 0.157 0.000 0.264 18 M C 2.152 178.442 176.300 -0.017 0.000 1.063 18 M CA 1.696 57.045 55.300 0.081 0.000 1.114 18 M CB -1.512 31.143 32.600 0.092 0.000 1.387 18 M HN 0.066 8.394 8.290 0.064 0.000 0.420 19 K N -2.364 118.003 120.400 -0.055 0.000 2.155 19 K HA -0.185 4.105 4.320 -0.050 0.000 0.203 19 K C 2.251 178.794 176.600 -0.096 0.000 1.052 19 K CA 2.648 58.896 56.287 -0.066 0.000 0.948 19 K CB -0.345 32.117 32.500 -0.063 0.000 0.728 19 K HN -0.698 7.508 8.250 -0.056 0.010 0.448 20 R N -2.469 117.936 120.500 -0.158 0.000 2.153 20 R HA -0.173 4.084 4.340 -0.139 0.000 0.218 20 R C 1.638 177.810 176.300 -0.214 0.000 1.072 20 R CA 0.909 56.886 56.100 -0.204 0.000 0.990 20 R CB -0.158 29.953 30.300 -0.315 0.000 0.889 20 R HN -0.470 7.512 8.270 -0.176 0.183 0.452 21 L N -3.219 117.875 121.223 -0.215 0.000 2.240 21 L HA -0.040 4.171 4.340 -0.215 0.000 0.211 21 L C -0.352 176.439 176.870 -0.131 0.000 1.106 21 L CA 1.132 55.868 54.840 -0.173 0.000 0.793 21 L CB 0.744 42.752 42.059 -0.085 0.000 0.927 21 L HN -0.155 7.865 8.230 -0.227 0.074 0.446 22 A N -5.234 117.532 122.820 -0.091 0.000 2.917 22 A HA -0.364 3.924 4.320 -0.052 0.000 0.286 22 A C -1.662 175.891 177.584 -0.053 0.000 1.435 22 A CA 0.148 52.146 52.037 -0.066 0.000 0.737 22 A CB -2.087 16.871 19.000 -0.069 0.000 1.049 22 A HN -0.125 7.873 8.150 -0.083 0.103 0.483 23 L N -0.375 120.832 121.223 -0.026 0.000 2.399 23 L HA 0.367 4.692 4.340 -0.025 0.000 0.265 23 L C -1.378 175.498 176.870 0.011 0.000 1.089 23 L CA -2.117 52.721 54.840 -0.004 0.000 0.802 23 L CB 0.771 42.850 42.059 0.033 0.000 1.180 23 L HN -0.445 7.773 8.230 -0.019 0.000 0.454 24 P HA 0.399 4.827 4.420 0.014 0.000 0.293 24 P C 0.204 177.538 177.300 0.057 0.000 1.304 24 P CA -1.320 61.796 63.100 0.026 0.000 0.767 24 P CB 0.905 32.615 31.700 0.017 0.000 1.247 25 S N -1.413 114.320 115.700 0.054 0.000 2.383 25 S HA -0.310 4.200 4.470 0.066 0.000 0.227 25 S C 1.038 175.702 174.600 0.107 0.000 1.026 25 S CA 2.662 60.903 58.200 0.068 0.000 0.981 25 S CB -0.249 62.981 63.200 0.050 0.000 0.818 25 S HN 0.164 8.497 8.310 0.040 0.000 0.472 26 D N 0.924 121.396 120.400 0.120 0.000 3.008 26 D HA -0.025 4.890 4.640 0.174 -0.170 0.242 26 D C -1.545 174.916 176.300 0.268 0.000 1.222 26 D CA -0.596 53.518 54.000 0.189 0.000 0.883 26 D CB -1.364 39.555 40.800 0.199 0.000 1.110 26 D HN 0.285 8.676 8.370 0.094 0.036 0.455 27 A N -2.131 120.833 122.820 0.240 0.000 2.004 27 A HA 0.182 4.754 4.320 0.420 0.000 0.175 27 A C 0.144 177.934 177.584 0.343 0.000 1.902 27 A CA 0.793 53.012 52.037 0.303 0.000 1.457 27 A CB 1.235 20.346 19.000 0.184 0.000 1.593 27 A HN -0.107 8.182 8.150 0.208 -0.014 0.363 28 I N 0.843 121.570 120.570 0.262 0.000 2.500 28 I HA -0.371 4.097 4.170 0.498 0.000 0.252 28 I C 0.938 177.220 176.117 0.275 0.000 1.142 28 I CA 3.960 65.435 61.300 0.292 0.000 1.451 28 I CB 0.008 38.085 38.000 0.128 0.000 1.093 28 I HN -0.482 7.843 8.210 0.192 0.000 0.430 29 D N 1.715 122.227 120.400 0.186 0.000 2.097 29 D HA -0.246 4.472 4.640 0.129 0.000 0.197 29 D C 1.937 178.310 176.300 0.121 0.000 0.984 29 D CA 3.426 57.508 54.000 0.136 0.000 0.826 29 D CB -1.041 39.815 40.800 0.094 0.000 0.973 29 D HN 0.056 8.504 8.370 0.182 0.031 0.460 30 K N -1.112 119.375 120.400 0.145 0.000 2.444 30 K HA 0.069 4.381 4.320 -0.014 0.000 0.193 30 K C -0.075 176.421 176.600 -0.173 0.000 1.024 30 K CA 0.712 57.025 56.287 0.044 0.000 1.077 30 K CB -0.417 32.148 32.500 0.109 0.000 0.833 30 K HN 0.245 8.608 8.250 0.187 0.000 0.517 31 A N -1.633 121.140 122.820 -0.078 0.000 2.345 31 A HA 0.183 4.142 4.320 -0.602 0.000 0.225 31 A C -0.169 177.260 177.584 -0.259 0.000 1.243 31 A CA -0.576 51.257 52.037 -0.340 0.000 0.875 31 A CB -0.059 18.707 19.000 -0.389 0.000 0.929 31 A HN -0.459 7.692 8.150 0.130 0.077 0.502 32 R N 0.935 121.413 120.500 -0.036 0.000 3.206 32 R HA -0.200 4.247 4.340 0.179 0.000 0.209 32 R C -0.381 175.914 176.300 -0.009 0.000 1.632 32 R CA -0.591 55.548 56.100 0.064 0.000 1.234 32 R CB -2.244 28.114 30.300 0.097 0.000 1.270 32 R HN -0.401 7.703 8.270 0.009 0.171 0.665 33 N N -0.120 118.553 118.700 -0.046 0.000 2.920 33 N HA -0.234 4.483 4.740 -0.037 0.000 0.247 33 N C -0.900 174.560 175.510 -0.083 0.000 1.123 33 N CA 0.759 53.784 53.050 -0.043 0.000 0.711 33 N CB -2.394 36.090 38.487 -0.006 0.000 1.065 33 N HN 0.575 8.817 8.380 -0.110 0.072 0.554 34 L N -0.577 120.553 121.223 -0.156 0.000 2.436 34 L HA 0.102 4.364 4.340 -0.130 0.000 0.265 34 L C -0.026 176.776 176.870 -0.113 0.000 1.168 34 L CA -0.135 54.604 54.840 -0.167 0.000 0.815 34 L CB 0.653 42.534 42.059 -0.297 0.000 1.109 34 L HN -0.662 7.447 8.230 -0.201 0.000 0.462 35 K N 2.776 123.128 120.400 -0.080 0.000 2.183 35 K HA 0.050 4.352 4.320 -0.030 0.000 0.272 35 K C -0.944 175.632 176.600 -0.040 0.000 1.113 35 K CA -0.719 55.542 56.287 -0.042 0.000 0.949 35 K CB -0.969 31.517 32.500 -0.023 0.000 1.365 35 K HN 0.235 8.433 8.250 -0.087 0.000 0.420 36 I N 3.893 124.444 120.570 -0.031 0.000 2.779 36 I HA -0.138 4.132 4.170 0.015 -0.091 0.285 36 I C -0.986 175.168 176.117 0.062 0.000 1.134 36 I CA 0.494 61.807 61.300 0.021 0.000 1.398 36 I CB 1.347 39.377 38.000 0.049 0.000 1.404 36 I HN -0.068 8.123 8.210 -0.032 0.000 0.587 37 I N 5.513 126.140 120.570 0.095 0.000 2.418 37 I HA 0.354 4.695 4.170 0.098 -0.112 0.287 37 I C -1.174 175.021 176.117 0.130 0.000 1.008 37 I CA -1.081 60.279 61.300 0.101 0.000 1.104 37 I CB 1.963 40.010 38.000 0.079 0.000 1.264 37 I HN 0.949 9.121 8.210 0.118 0.110 0.438 38 S N 9.454 125.239 115.700 0.141 0.000 2.411 38 S HA 0.517 5.308 4.470 0.163 -0.223 0.294 38 S C -0.335 174.314 174.600 0.083 0.000 1.115 38 S CA -1.002 57.272 58.200 0.123 0.000 1.071 38 S CB -0.011 63.238 63.200 0.080 0.000 0.967 38 S HN 1.085 9.366 8.310 0.157 0.123 0.488 39 E N 6.083 126.300 120.200 0.028 0.000 2.266 39 E HA 0.375 4.859 4.350 0.045 -0.107 0.277 39 E C -1.244 175.235 176.600 -0.203 0.000 1.018 39 E CA -1.175 55.219 56.400 -0.009 0.000 0.840 39 E CB 1.993 31.706 29.700 0.021 0.000 1.082 39 E HN 1.094 9.358 8.360 0.047 0.124 0.395 40 V N 2.516 122.330 119.914 -0.167 0.000 2.516 40 V HA 0.193 4.083 4.120 -0.383 0.000 0.271 40 V C -2.032 174.013 176.094 -0.082 0.000 0.992 40 V CA -1.169 60.953 62.300 -0.296 0.000 0.857 40 V CB 0.919 32.448 31.823 -0.489 0.000 1.047 40 V HN 1.156 9.227 8.190 -0.024 0.105 0.455 41 K N 8.114 128.480 120.400 -0.058 0.000 2.248 41 K HA 0.328 4.607 4.320 -0.067 0.000 0.281 41 K C -2.211 174.313 176.600 -0.127 0.000 1.054 41 K CA -1.502 54.745 56.287 -0.067 0.000 0.903 41 K CB 1.528 33.999 32.500 -0.049 0.000 1.077 41 K HN 0.386 8.612 8.250 -0.041 0.000 0.474 42 Q N 7.052 126.710 119.800 -0.236 0.000 2.241 42 Q HA 0.034 3.847 4.340 -0.879 0.000 0.254 42 Q C -0.746 175.028 176.000 -0.377 0.000 0.917 42 Q CA 0.424 55.882 55.803 -0.576 0.000 0.919 42 Q CB 1.706 30.057 28.738 -0.644 0.000 1.237 42 Q HN 0.654 8.821 8.270 -0.172 0.000 0.434 43 D N 4.626 124.788 120.400 -0.397 0.000 2.379 43 D HA 0.186 4.728 4.640 -0.164 0.000 0.218 43 D C 0.148 176.333 176.300 -0.193 0.000 1.006 43 D CA 1.335 55.205 54.000 -0.216 0.000 0.893 43 D CB 1.832 42.544 40.800 -0.148 0.000 1.019 43 D HN 0.780 8.702 8.370 -0.559 0.112 0.503 44 G N -0.195 108.446 108.800 -0.265 0.000 2.201 44 G HA2 -0.049 3.809 3.960 -0.171 0.000 0.102 44 G HA3 -0.049 3.850 3.960 -0.103 0.000 0.102 44 G C -1.109 173.699 174.900 -0.153 0.000 0.833 44 G CA 0.910 45.906 45.100 -0.173 0.000 1.207 44 G HN 0.012 8.031 8.290 -0.451 0.000 0.435 45 Q N 2.607 122.383 119.800 -0.039 0.000 2.389 45 Q HA 0.098 4.510 4.340 0.120 0.000 0.204 45 Q C -0.654 175.427 176.000 0.134 0.000 0.944 45 Q CA 0.866 56.710 55.803 0.069 0.000 0.908 45 Q CB 0.310 29.090 28.738 0.071 0.000 1.002 45 Q HN 0.264 8.513 8.270 -0.035 0.000 0.493 46 N N -3.207 115.500 118.700 0.011 0.000 2.493 46 N HA 0.253 5.212 4.740 0.152 -0.128 0.275 46 N C -1.000 174.421 175.510 -0.148 0.000 1.186 46 N CA 1.373 54.439 53.050 0.028 0.000 0.978 46 N CB 1.509 39.991 38.487 -0.008 0.000 1.184 46 N HN -0.537 7.800 8.380 -0.092 -0.012 0.487 47 F N -0.997 118.764 119.950 -0.314 0.000 2.599 47 F HA 0.309 4.684 4.527 -0.253 0.000 0.311 47 F C -1.198 174.380 175.800 -0.371 0.000 1.076 47 F CA -0.553 57.173 58.000 -0.457 0.000 0.937 47 F CB 5.350 43.733 39.000 -1.028 0.000 1.282 47 F HN 1.025 9.199 8.300 -0.038 0.104 0.460 48 T N 4.242 118.793 114.554 -0.005 0.000 3.141 48 T HA 0.422 4.948 4.350 0.059 -0.141 0.377 48 T C -1.486 173.304 174.700 0.150 0.000 1.258 48 T CA 0.086 62.216 62.100 0.051 0.000 1.263 48 T CB 0.306 69.183 68.868 0.015 0.000 1.066 48 T HN 1.056 9.188 8.240 -0.002 0.107 0.546 49 W N 8.026 129.339 121.300 0.021 0.000 2.215 49 W HA 0.354 5.219 4.660 0.131 -0.127 0.342 49 W C -1.812 174.767 176.519 0.100 0.000 1.237 49 W CA 0.359 57.769 57.345 0.109 0.000 1.283 49 W CB 3.064 32.644 29.460 0.200 0.000 1.131 49 W HN 1.213 9.482 8.180 0.327 0.107 0.606 50 S N -0.740 115.167 115.700 0.344 0.000 2.533 50 S HA 0.557 5.374 4.470 0.300 -0.167 0.271 50 S C -1.710 173.074 174.600 0.306 0.000 1.143 50 S CA -1.062 57.307 58.200 0.282 0.000 0.891 50 S CB 2.021 65.313 63.200 0.154 0.000 1.105 50 S HN 0.966 9.241 8.310 0.101 0.096 0.468 51 Q N 5.620 125.581 119.800 0.268 0.000 2.462 51 Q HA 0.473 5.099 4.340 0.237 -0.144 0.247 51 Q C -1.102 175.017 176.000 0.199 0.000 1.044 51 Q CA -1.218 54.728 55.803 0.237 0.000 0.803 51 Q CB 1.537 30.416 28.738 0.234 0.000 1.190 51 Q HN 0.878 9.162 8.270 0.219 0.118 0.507 52 Q N 4.604 124.514 119.800 0.184 0.000 2.227 52 Q HA 0.330 4.782 4.340 0.188 0.000 0.245 52 Q C -1.332 174.812 176.000 0.240 0.000 0.926 52 Q CA -0.847 55.066 55.803 0.185 0.000 0.895 52 Q CB 3.160 31.976 28.738 0.129 0.000 1.230 52 Q HN 1.233 9.491 8.270 0.173 0.115 0.450 53 Y N 2.093 122.424 120.300 0.052 0.000 2.347 53 Y HA 0.238 4.805 4.550 0.028 0.000 0.339 53 Y C -2.811 173.099 175.900 0.016 0.000 1.152 53 Y CA -2.068 56.055 58.100 0.038 0.000 1.321 53 Y CB 2.736 41.236 38.460 0.065 0.000 1.137 53 Y HN 0.235 8.683 8.280 0.280 0.000 0.486 54 P HA 0.196 4.646 4.420 0.050 0.000 0.226 54 P C -1.627 175.639 177.300 -0.058 0.000 1.783 54 P CA -0.191 62.908 63.100 -0.003 0.000 0.980 54 P CB -1.710 29.975 31.700 -0.024 0.000 1.967 55 G N -1.061 107.748 108.800 0.016 0.000 4.750 55 G HA2 0.079 3.999 3.960 -0.066 0.000 0.266 55 G HA3 0.079 3.974 3.960 -0.108 0.000 0.266 55 G C -0.113 174.770 174.900 -0.029 0.000 1.000 55 G CA 0.462 45.544 45.100 -0.031 0.000 0.776 55 G HN 0.334 8.622 8.290 0.180 0.110 0.357 56 G N 0.058 108.870 108.800 0.019 0.000 2.141 56 G HA2 -0.359 3.616 3.960 0.026 0.000 0.242 56 G HA3 -0.359 3.524 3.960 -0.129 0.000 0.242 56 G C -0.906 173.983 174.900 -0.019 0.000 0.982 56 G CA 0.047 45.118 45.100 -0.048 0.000 0.662 56 G HN -0.036 8.296 8.290 0.070 0.000 0.527 57 H N -0.561 118.590 119.070 0.135 0.000 2.906 57 H HA 0.477 5.016 4.556 -0.028 0.000 0.337 57 H C -1.761 173.537 175.328 -0.049 0.000 1.257 57 H CA -1.799 54.221 56.048 -0.047 0.000 1.192 57 H CB 3.074 32.682 29.762 -0.258 0.000 1.912 57 H HN -0.546 7.853 8.280 0.246 0.028 0.573 58 S N -2.588 113.120 115.700 0.014 0.000 2.633 58 S HA 0.222 4.692 4.470 0.000 0.000 0.271 58 S C -1.648 172.940 174.600 -0.019 0.000 1.112 58 S CA 0.083 58.294 58.200 0.018 0.000 0.828 58 S CB 2.898 66.155 63.200 0.095 0.000 1.086 58 S HN 0.048 8.353 8.310 -0.009 0.000 0.461 59 I N 2.994 123.579 120.570 0.025 0.000 2.517 59 I HA 0.269 4.439 4.170 -0.001 0.000 0.280 59 I C -1.502 174.668 176.117 0.089 0.000 1.061 59 I CA -0.450 60.866 61.300 0.026 0.000 1.091 59 I CB 2.236 40.241 38.000 0.008 0.000 1.205 59 I HN 0.886 9.031 8.210 0.068 0.106 0.459 60 T N 8.690 123.293 114.554 0.081 0.000 2.899 60 T HA 0.220 4.779 4.350 0.157 -0.114 0.284 60 T C -0.697 174.075 174.700 0.121 0.000 1.004 60 T CA -0.392 61.777 62.100 0.116 0.000 1.043 60 T CB 0.957 69.877 68.868 0.087 0.000 1.013 60 T HN 0.280 8.550 8.240 0.050 0.000 0.518 61 N N 3.579 122.386 118.700 0.178 0.000 2.578 61 N HA 0.252 5.073 4.740 0.135 0.000 0.282 61 N C -2.287 173.360 175.510 0.228 0.000 1.119 61 N CA 0.310 53.476 53.050 0.193 0.000 0.948 61 N CB 3.434 42.050 38.487 0.216 0.000 1.546 61 N HN 0.902 9.312 8.380 0.226 0.105 0.525 62 T N 6.717 121.369 114.554 0.164 0.000 2.845 62 T HA 0.728 5.305 4.350 0.078 -0.181 0.288 62 T C -0.571 174.268 174.700 0.231 0.000 0.980 62 T CA 0.299 62.475 62.100 0.128 0.000 1.071 62 T CB 0.376 69.292 68.868 0.081 0.000 0.941 62 T HN 0.239 8.566 8.240 0.146 0.000 0.487 63 F N 2.497 122.529 119.950 0.136 0.000 2.685 63 F HA 0.460 5.022 4.527 0.059 0.000 0.315 63 F C -2.762 173.122 175.800 0.139 0.000 1.126 63 F CA -2.294 55.763 58.000 0.094 0.000 0.950 63 F CB 2.136 41.152 39.000 0.026 0.000 1.360 63 F HN 0.689 8.838 8.300 -0.064 0.113 0.469 64 T N 1.023 115.861 114.554 0.473 0.000 2.886 64 T HA 0.421 5.108 4.350 0.331 -0.138 0.292 64 T C -1.152 173.744 174.700 0.328 0.000 1.012 64 T CA -0.710 61.591 62.100 0.335 0.000 0.982 64 T CB 2.670 71.644 68.868 0.177 0.000 1.018 64 T HN -0.137 8.362 8.240 0.431 0.000 0.451 65 I N 3.066 123.819 120.570 0.305 0.000 2.472 65 I HA -0.415 3.953 4.170 0.124 -0.124 0.290 65 I C 0.757 176.937 176.117 0.105 0.000 1.016 65 I CA 0.379 61.789 61.300 0.183 0.000 1.348 65 I CB 0.516 38.636 38.000 0.199 0.000 1.417 65 I HN 0.428 8.827 8.210 0.316 0.000 0.521 66 G N 6.383 115.213 108.800 0.050 0.000 2.204 66 G HA2 -0.418 3.552 3.960 0.016 0.000 0.244 66 G HA3 -0.418 3.567 3.960 0.042 0.000 0.244 66 G C -1.713 173.204 174.900 0.028 0.000 1.062 66 G CA 0.037 45.157 45.100 0.033 0.000 0.798 66 G HN 0.777 8.961 8.290 0.024 0.121 0.496 67 K N -2.202 118.210 120.400 0.020 0.000 2.615 67 K HA 0.246 4.575 4.320 0.014 0.000 0.291 67 K C -2.379 174.220 176.600 -0.002 0.000 1.017 67 K CA -1.575 54.724 56.287 0.019 0.000 0.882 67 K CB 3.096 35.623 32.500 0.046 0.000 1.522 67 K HN -0.290 7.968 8.250 0.012 0.000 0.412 68 E N 1.325 121.523 120.200 -0.003 0.000 2.319 68 E HA 0.756 5.250 4.350 -0.028 -0.160 0.268 68 E C -0.454 176.150 176.600 0.007 0.000 1.050 68 E CA -1.115 55.278 56.400 -0.012 0.000 0.878 68 E CB 0.761 30.450 29.700 -0.018 0.000 1.066 68 E HN 0.196 8.559 8.360 0.005 0.000 0.406 69 C N 0.661 119.961 119.300 0.001 0.000 2.779 69 C HA 0.241 4.722 4.460 0.035 0.000 0.314 69 C C -1.685 173.313 174.990 0.013 0.000 1.231 69 C CA -1.361 57.671 59.018 0.024 0.000 1.652 69 C CB 4.535 32.306 27.740 0.052 0.000 2.198 69 C HN 0.985 9.096 8.230 -0.020 0.107 0.483 70 D N 1.487 121.902 120.400 0.025 0.000 2.225 70 D HA 0.626 5.397 4.640 0.025 -0.116 0.249 70 D C -0.678 175.637 176.300 0.025 0.000 1.052 70 D CA 0.916 54.931 54.000 0.025 0.000 0.909 70 D CB 1.733 42.547 40.800 0.023 0.000 1.186 70 D HN 0.229 8.620 8.370 0.036 0.000 0.431 71 I N 1.257 121.845 120.570 0.029 0.000 2.644 71 I HA 0.267 4.434 4.170 -0.005 0.000 0.291 71 I C -1.908 174.210 176.117 0.002 0.000 1.180 71 I CA -1.465 59.835 61.300 0.000 0.000 1.040 71 I CB 2.777 40.752 38.000 -0.042 0.000 1.255 71 I HN 0.923 9.069 8.210 0.054 0.096 0.422 72 E N 4.786 124.971 120.200 -0.025 0.000 2.393 72 E HA 1.007 5.521 4.350 -0.017 -0.174 0.265 72 E C 1.098 177.659 176.600 -0.065 0.000 0.941 72 E CA -1.613 54.770 56.400 -0.029 0.000 0.801 72 E CB 3.460 33.153 29.700 -0.013 0.000 1.313 72 E HN 0.266 8.615 8.360 -0.019 0.000 0.435 73 T N -3.643 110.872 114.554 -0.065 0.000 12.518 73 T HA -0.475 3.837 4.350 -0.063 0.000 0.408 73 T C 0.196 174.836 174.700 -0.100 0.000 1.526 73 T CA 2.535 64.590 62.100 -0.074 0.000 2.493 73 T CB -0.837 67.991 68.868 -0.068 0.000 2.732 73 T HN 0.297 8.507 8.240 -0.050 0.000 0.713 74 I N 5.007 125.501 120.570 -0.127 0.000 2.352 74 I HA -0.162 3.940 4.170 -0.115 0.000 0.303 74 I C 0.594 176.617 176.117 -0.156 0.000 1.194 74 I CA -1.293 59.926 61.300 -0.136 0.000 1.518 74 I CB -3.018 34.895 38.000 -0.144 0.000 1.489 74 I HN -0.016 8.027 8.210 -0.124 0.092 0.702 75 G N 7.063 115.792 108.800 -0.118 0.000 2.132 75 G HA2 -0.324 3.642 3.960 -0.083 0.000 0.228 75 G HA3 -0.324 3.560 3.960 -0.127 0.000 0.228 75 G C 0.437 175.276 174.900 -0.101 0.000 1.000 75 G CA -0.205 44.830 45.100 -0.109 0.000 0.693 75 G HN 0.587 8.761 8.290 -0.105 0.054 0.515 76 G N -2.655 106.092 108.800 -0.088 0.000 2.143 76 G HA2 -0.328 3.601 3.960 -0.052 0.000 0.248 76 G HA3 -0.328 3.603 3.960 -0.049 0.000 0.248 76 G C -0.385 174.491 174.900 -0.040 0.000 0.991 76 G CA 0.463 45.528 45.100 -0.058 0.000 0.689 76 G HN -0.221 7.921 8.290 -0.090 0.094 0.522 77 K N -1.351 119.014 120.400 -0.059 0.000 2.210 77 K HA 0.348 4.695 4.320 0.045 0.000 0.236 77 K C -1.186 175.437 176.600 0.039 0.000 1.016 77 K CA -1.606 54.688 56.287 0.011 0.000 0.913 77 K CB 1.477 33.984 32.500 0.012 0.000 1.141 77 K HN -0.559 7.633 8.250 -0.096 0.000 0.462 78 K N 1.350 121.828 120.400 0.130 0.000 2.575 78 K HA 0.284 4.769 4.320 0.079 -0.117 0.236 78 K C -1.442 175.296 176.600 0.231 0.000 0.976 78 K CA -1.230 55.127 56.287 0.117 0.000 0.985 78 K CB 0.501 33.035 32.500 0.057 0.000 1.198 78 K HN 0.036 8.391 8.250 0.176 0.000 0.464 79 F N 6.098 126.009 119.950 -0.066 0.000 2.440 79 F HA 0.207 4.698 4.527 -0.060 0.000 0.328 79 F C -1.071 174.692 175.800 -0.062 0.000 1.070 79 F CA -1.657 56.300 58.000 -0.070 0.000 1.011 79 F CB 3.257 42.196 39.000 -0.101 0.000 1.226 79 F HN 1.112 9.437 8.300 0.222 0.109 0.491 80 K N 1.050 121.453 120.400 0.006 0.000 2.106 80 K HA 0.616 5.082 4.320 0.029 -0.129 0.246 80 K C -1.208 175.409 176.600 0.027 0.000 0.987 80 K CA -0.920 55.369 56.287 0.003 0.000 0.904 80 K CB 2.375 34.848 32.500 -0.045 0.000 1.071 80 K HN 0.153 8.312 8.250 -0.152 0.000 0.453 81 A N 0.545 123.370 122.820 0.008 0.000 2.520 81 A HA 0.443 4.774 4.320 0.018 0.000 0.298 81 A C -2.140 175.417 177.584 -0.044 0.000 1.051 81 A CA -0.976 51.060 52.037 -0.002 0.000 0.690 81 A CB 3.966 22.958 19.000 -0.012 0.000 1.281 81 A HN 0.992 9.140 8.150 -0.003 0.000 0.402 82 T N 1.379 115.899 114.554 -0.057 0.000 2.897 82 T HA 0.268 4.712 4.350 -0.061 -0.130 0.294 82 T C -0.555 174.070 174.700 -0.126 0.000 1.004 82 T CA -0.885 61.169 62.100 -0.077 0.000 1.106 82 T CB 0.577 69.399 68.868 -0.076 0.000 0.949 82 T HN 0.949 9.056 8.240 -0.048 0.104 0.520 83 V N 4.124 123.962 119.914 -0.127 0.000 2.686 83 V HA 0.670 4.773 4.120 -0.273 -0.146 0.306 83 V C -1.547 174.473 176.094 -0.124 0.000 1.065 83 V CA -0.546 61.632 62.300 -0.203 0.000 0.894 83 V CB 3.234 34.903 31.823 -0.257 0.000 1.004 83 V HN 1.048 9.189 8.190 -0.081 0.000 0.424 84 Q N 5.095 124.804 119.800 -0.152 0.000 2.590 84 Q HA 0.520 4.835 4.340 -0.042 0.000 0.295 84 Q C -2.555 173.393 176.000 -0.088 0.000 0.973 84 Q CA -0.863 54.889 55.803 -0.086 0.000 0.768 84 Q CB 5.547 34.233 28.738 -0.087 0.000 1.479 84 Q HN 1.042 9.067 8.270 -0.232 0.106 0.419 85 M N 1.097 120.674 119.600 -0.038 0.000 2.114 85 M HA 0.347 4.912 4.480 -0.060 -0.121 0.332 85 M C -0.672 175.628 176.300 -0.000 0.000 1.014 85 M CA -0.688 54.596 55.300 -0.027 0.000 0.956 85 M CB 1.841 34.443 32.600 0.002 0.000 1.551 85 M HN 0.354 8.633 8.290 -0.019 0.000 0.427 86 E N 4.729 124.935 120.200 0.011 0.000 2.622 86 E HA 0.163 4.532 4.350 0.032 0.000 0.255 86 E C 0.379 177.007 176.600 0.047 0.000 1.313 86 E CA -0.756 55.666 56.400 0.035 0.000 1.011 86 E CB 1.990 31.723 29.700 0.055 0.000 1.173 86 E HN 0.883 9.139 8.360 0.008 0.109 0.601 87 G N -1.626 107.202 108.800 0.048 0.000 2.690 87 G HA2 -0.198 3.794 3.960 0.052 0.000 0.294 87 G HA3 -0.198 3.789 3.960 0.044 0.000 0.294 87 G C -0.390 174.553 174.900 0.072 0.000 0.793 87 G CA 0.574 45.706 45.100 0.053 0.000 1.818 87 G HN 0.328 8.643 8.290 0.041 0.000 0.515 88 G N 5.174 114.034 108.800 0.099 0.000 2.284 88 G HA2 -0.337 3.721 3.960 0.163 0.000 0.230 88 G HA3 -0.337 3.702 3.960 0.131 0.000 0.230 88 G C -0.571 174.471 174.900 0.237 0.000 1.021 88 G CA -0.220 44.971 45.100 0.151 0.000 0.619 88 G HN 0.383 8.677 8.290 0.089 0.049 0.510 89 K N 0.691 121.196 120.400 0.175 0.000 2.110 89 K HA 0.340 4.981 4.320 0.432 -0.061 0.263 89 K C -0.772 175.875 176.600 0.078 0.000 0.975 89 K CA -1.317 55.101 56.287 0.218 0.000 0.895 89 K CB 2.484 35.064 32.500 0.134 0.000 1.060 89 K HN -0.640 7.516 8.250 0.116 0.164 0.448 90 V N 1.457 121.364 119.914 -0.011 0.000 3.083 90 V HA 0.222 4.330 4.120 -0.189 -0.101 0.306 90 V C -0.953 175.066 176.094 -0.126 0.000 1.077 90 V CA -0.002 62.177 62.300 -0.201 0.000 1.073 90 V CB 1.013 32.561 31.823 -0.458 0.000 1.081 90 V HN 0.784 8.980 8.190 0.188 0.107 0.474 91 V N 1.137 120.933 119.914 -0.197 0.000 3.023 91 V HA 0.698 4.932 4.120 -0.120 -0.185 0.294 91 V C -2.467 173.458 176.094 -0.282 0.000 1.324 91 V CA -1.821 60.380 62.300 -0.165 0.000 0.979 91 V CB 3.909 35.691 31.823 -0.070 0.000 1.093 91 V HN 0.955 8.913 8.190 -0.221 0.099 0.434 92 V N 6.323 126.093 119.914 -0.238 0.000 2.547 92 V HA 0.601 4.662 4.120 -0.309 -0.127 0.299 92 V C -1.762 174.240 176.094 -0.154 0.000 1.040 92 V CA -1.959 60.193 62.300 -0.247 0.000 0.913 92 V CB 2.105 33.764 31.823 -0.272 0.000 0.992 92 V HN 0.963 8.984 8.190 -0.092 0.114 0.449 93 N N 5.708 124.318 118.700 -0.150 0.000 2.336 93 N HA 0.712 5.477 4.740 -0.205 -0.148 0.290 93 N C -1.770 173.733 175.510 -0.011 0.000 1.058 93 N CA -0.371 52.570 53.050 -0.182 0.000 0.865 93 N CB 4.305 42.586 38.487 -0.344 0.000 1.581 93 N HN 0.904 9.087 8.380 -0.153 0.105 0.480 94 S N 1.321 117.091 115.700 0.116 0.000 2.672 94 S HA 0.617 5.123 4.470 0.060 0.000 0.271 94 S C -2.971 171.744 174.600 0.192 0.000 1.171 94 S CA -2.079 56.216 58.200 0.158 0.000 0.817 94 S CB 1.426 64.772 63.200 0.244 0.000 1.150 94 S HN 1.192 9.487 8.310 0.161 0.111 0.478 95 P HA -0.041 4.421 4.420 0.071 0.000 0.265 95 P C -0.901 176.545 177.300 0.243 0.000 1.222 95 P CA 1.365 64.535 63.100 0.117 0.000 0.767 95 P CB -0.488 31.186 31.700 -0.044 0.000 0.801 96 N N 2.773 121.580 118.700 0.178 0.000 2.815 96 N HA -0.428 4.390 4.740 0.129 0.000 0.248 96 N C -1.916 173.757 175.510 0.271 0.000 1.110 96 N CA 1.037 54.193 53.050 0.176 0.000 0.699 96 N CB -0.823 37.750 38.487 0.144 0.000 1.040 96 N HN 0.508 8.970 8.380 0.137 0.000 0.555 97 Y N -2.062 118.301 120.300 0.104 0.000 2.282 97 Y HA 0.302 5.126 4.550 0.150 -0.184 0.317 97 Y C -2.843 173.136 175.900 0.132 0.000 1.236 97 Y CA 0.040 58.216 58.100 0.126 0.000 1.134 97 Y CB 2.335 40.856 38.460 0.103 0.000 1.267 97 Y HN 0.044 8.449 8.280 0.278 0.042 0.410 98 H N 9.685 128.552 119.070 -0.339 0.000 2.622 98 H HA 0.743 5.435 4.556 -0.169 -0.237 0.363 98 H C -2.463 172.578 175.328 -0.478 0.000 1.151 98 H CA -1.912 53.967 56.048 -0.283 0.000 1.184 98 H CB 4.366 34.041 29.762 -0.145 0.000 1.643 98 H HN 1.092 9.202 8.280 -0.284 0.000 0.531 99 H N 8.144 127.104 119.070 -0.183 0.000 3.093 99 H HA 0.620 5.232 4.556 -0.239 -0.199 0.311 99 H C -1.104 174.157 175.328 -0.111 0.000 1.294 99 H CA -0.979 54.929 56.048 -0.234 0.000 1.628 99 H CB 1.645 31.232 29.762 -0.292 0.000 1.874 99 H HN 1.205 9.451 8.280 -0.056 0.000 0.574 100 T N 4.433 118.887 114.554 -0.168 0.000 2.849 100 T HA 0.484 4.936 4.350 -0.046 -0.130 0.284 100 T C -1.013 173.530 174.700 -0.263 0.000 1.004 100 T CA -1.401 60.620 62.100 -0.131 0.000 1.021 100 T CB 1.307 70.128 68.868 -0.078 0.000 1.013 100 T HN 0.745 8.694 8.240 -0.316 0.100 0.527 101 A N -0.511 122.268 122.820 -0.069 0.000 2.872 101 A HA 0.435 4.887 4.320 -0.015 -0.141 0.305 101 A C -2.563 175.182 177.584 0.269 0.000 1.171 101 A CA -0.515 51.562 52.037 0.066 0.000 0.782 101 A CB 2.035 21.099 19.000 0.106 0.000 1.329 101 A HN 1.095 9.134 8.150 -0.018 0.101 0.432 102 E N 2.663 122.951 120.200 0.146 0.000 2.250 102 E HA 0.357 4.860 4.350 0.254 0.000 0.269 102 E C -1.598 175.033 176.600 0.052 0.000 1.018 102 E CA -3.170 53.315 56.400 0.142 0.000 0.873 102 E CB 2.818 32.546 29.700 0.047 0.000 1.134 102 E HN 0.903 9.184 8.360 0.056 0.113 0.403 103 I N 2.878 123.438 120.570 -0.017 0.000 2.412 103 I HA 0.854 5.122 4.170 -0.134 -0.178 0.296 103 I C -0.640 175.451 176.117 -0.043 0.000 0.987 103 I CA -1.993 59.236 61.300 -0.118 0.000 1.180 103 I CB 0.834 38.685 38.000 -0.248 0.000 1.340 103 I HN 0.091 8.330 8.210 0.049 0.000 0.455 104 V N 5.135 125.029 119.914 -0.034 0.000 3.048 104 V HA 0.259 4.369 4.120 -0.018 0.000 0.303 104 V C -1.606 174.482 176.094 -0.011 0.000 1.214 104 V CA -1.564 60.726 62.300 -0.017 0.000 0.984 104 V CB 4.508 36.326 31.823 -0.009 0.000 1.054 104 V HN 0.451 8.620 8.190 -0.035 0.000 0.430 105 D N 4.747 125.141 120.400 -0.010 0.000 3.070 105 D HA -0.347 4.286 4.640 -0.011 0.000 0.220 105 D C -0.089 176.204 176.300 -0.012 0.000 1.176 105 D CA 1.258 55.253 54.000 -0.009 0.000 0.924 105 D CB -1.182 39.615 40.800 -0.004 0.000 1.124 105 D HN 0.704 9.068 8.370 -0.009 0.000 0.411 106 G N -5.310 103.479 108.800 -0.019 0.000 2.234 106 G HA2 -0.385 3.551 3.960 -0.039 0.000 0.260 106 G HA3 -0.385 3.552 3.960 -0.038 0.000 0.260 106 G C -1.083 173.831 174.900 0.023 0.000 0.987 106 G CA -0.017 45.068 45.100 -0.025 0.000 0.625 106 G HN 0.237 8.407 8.290 -0.021 0.107 0.532 107 K N 0.666 121.099 120.400 0.056 0.000 2.102 107 K HA 0.221 4.715 4.320 0.290 0.000 0.244 107 K C -1.184 175.479 176.600 0.105 0.000 1.021 107 K CA -0.578 55.798 56.287 0.149 0.000 0.913 107 K CB 1.767 34.321 32.500 0.090 0.000 1.062 107 K HN 0.103 8.178 8.250 0.022 0.188 0.485 108 L N 0.418 121.685 121.223 0.074 0.000 2.334 108 L HA 0.525 4.952 4.340 -0.095 -0.144 0.277 108 L C -1.370 175.484 176.870 -0.027 0.000 1.075 108 L CA -0.807 53.983 54.840 -0.083 0.000 0.804 108 L CB 2.535 44.423 42.059 -0.286 0.000 1.174 108 L HN 0.634 8.844 8.230 0.149 0.109 0.438 109 V N 4.920 124.820 119.914 -0.024 0.000 2.409 109 V HA 0.506 4.768 4.120 -0.047 -0.170 0.291 109 V C -1.362 174.691 176.094 -0.067 0.000 1.020 109 V CA -1.156 61.118 62.300 -0.043 0.000 0.848 109 V CB 1.352 33.151 31.823 -0.040 0.000 0.990 109 V HN 1.301 9.366 8.190 -0.013 0.118 0.430 110 E N 7.591 127.710 120.200 -0.135 0.000 2.222 110 E HA 0.469 4.797 4.350 -0.258 -0.132 0.272 110 E C -1.265 175.129 176.600 -0.344 0.000 0.982 110 E CA -1.484 54.748 56.400 -0.280 0.000 0.842 110 E CB 2.891 32.369 29.700 -0.370 0.000 1.144 110 E HN 0.863 9.029 8.360 -0.138 0.112 0.397 111 V N 3.566 123.219 119.914 -0.435 0.000 2.447 111 V HA 0.211 4.238 4.120 -0.360 -0.123 0.292 111 V C -1.408 174.388 176.094 -0.496 0.000 1.021 111 V CA -0.620 61.453 62.300 -0.379 0.000 0.850 111 V CB 1.818 33.500 31.823 -0.235 0.000 1.005 111 V HN 0.370 8.142 8.190 -0.516 0.109 0.426 112 S N 8.889 124.294 115.700 -0.491 0.000 2.616 112 S HA 0.712 5.135 4.470 -0.316 -0.142 0.277 112 S C -0.730 173.843 174.600 -0.045 0.000 1.234 112 S CA -0.278 57.744 58.200 -0.296 0.000 1.028 112 S CB 1.895 64.933 63.200 -0.270 0.000 0.988 112 S HN 1.262 9.161 8.310 -0.469 0.130 0.522 113 T N 4.714 119.305 114.554 0.062 0.000 3.109 113 T HA 0.469 5.125 4.350 0.274 -0.141 0.311 113 T C -2.238 172.558 174.700 0.160 0.000 1.011 113 T CA 0.159 62.350 62.100 0.151 0.000 1.026 113 T CB 2.361 71.234 68.868 0.008 0.000 1.047 113 T HN 0.998 9.052 8.240 -0.130 0.108 0.448 114 V N 4.325 124.363 119.914 0.206 0.000 3.145 114 V HA 0.693 5.058 4.120 0.131 -0.167 0.311 114 V C -1.363 174.745 176.094 0.023 0.000 1.238 114 V CA -3.948 58.389 62.300 0.060 0.000 1.066 114 V CB 4.173 35.818 31.823 -0.296 0.000 1.144 114 V HN 0.933 9.265 8.190 0.236 0.000 0.465 115 G N -0.624 108.170 108.800 -0.010 0.000 2.428 115 G HA2 -0.167 3.805 3.960 0.020 0.000 0.290 115 G HA3 -0.167 3.809 3.960 -0.007 -0.020 0.290 115 G C -0.485 174.405 174.900 -0.017 0.000 0.996 115 G CA 1.152 46.251 45.100 -0.003 0.000 1.406 115 G HN -0.121 8.348 8.290 0.016 -0.169 0.445 116 G N 4.856 113.661 108.800 0.008 0.000 2.175 116 G HA2 -0.319 3.651 3.960 0.016 0.000 0.244 116 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 116 G C -0.779 174.137 174.900 0.028 0.000 0.982 116 G CA -0.087 45.020 45.100 0.011 0.000 0.641 116 G HN -0.021 8.245 8.290 0.023 0.037 0.527 117 V N -1.119 118.829 119.914 0.056 0.000 3.049 117 V HA 0.280 4.462 4.120 0.104 0.000 0.309 117 V C -2.281 173.956 176.094 0.238 0.000 1.148 117 V CA -1.612 60.766 62.300 0.131 0.000 0.990 117 V CB 3.587 35.493 31.823 0.139 0.000 1.039 117 V HN -0.609 7.560 8.190 0.046 0.048 0.430 118 S N 2.179 118.023 115.700 0.239 0.000 2.638 118 S HA 0.635 5.434 4.470 0.389 -0.095 0.302 118 S C -1.957 172.803 174.600 0.267 0.000 1.096 118 S CA -0.670 57.684 58.200 0.255 0.000 0.953 118 S CB 2.551 65.810 63.200 0.098 0.000 1.107 118 S HN 0.102 8.535 8.310 0.204 0.000 0.503 119 Y N 2.109 122.355 120.300 -0.090 0.000 2.325 119 Y HA 0.082 4.572 4.550 -0.100 0.000 0.336 119 Y C -2.808 172.946 175.900 -0.243 0.000 1.130 119 Y CA -1.798 56.158 58.100 -0.240 0.000 1.264 119 Y CB 2.700 40.737 38.460 -0.706 0.000 1.128 119 Y HN 0.925 9.115 8.280 0.043 0.116 0.469 120 E N 7.651 127.806 120.200 -0.074 0.000 2.319 120 E HA 0.526 4.836 4.350 -0.332 -0.159 0.268 120 E C -1.410 175.076 176.600 -0.190 0.000 1.050 120 E CA -1.084 55.202 56.400 -0.191 0.000 0.878 120 E CB 2.117 31.762 29.700 -0.092 0.000 1.066 120 E HN 0.097 8.520 8.360 0.106 0.000 0.406 121 R N -0.265 120.097 120.500 -0.230 0.000 2.651 121 R HA 0.547 4.961 4.340 -0.059 -0.110 0.278 121 R C -2.034 174.218 176.300 -0.081 0.000 1.010 121 R CA -1.101 54.909 56.100 -0.149 0.000 0.896 121 R CB 4.318 34.479 30.300 -0.231 0.000 1.211 121 R HN 0.663 8.687 8.270 -0.242 0.100 0.456 122 V N 1.805 121.705 119.914 -0.023 0.000 2.483 122 V HA 0.756 5.024 4.120 -0.016 -0.158 0.297 122 V C -1.737 174.372 176.094 0.024 0.000 1.027 122 V CA -1.537 60.761 62.300 -0.004 0.000 0.855 122 V CB 1.853 33.678 31.823 0.004 0.000 0.995 122 V HN 0.841 9.030 8.190 -0.001 0.000 0.424 123 S N 8.598 124.321 115.700 0.038 0.000 2.640 123 S HA 0.385 5.074 4.470 0.087 -0.167 0.320 123 S C -1.376 173.339 174.600 0.192 0.000 1.097 123 S CA -0.519 57.734 58.200 0.088 0.000 1.092 123 S CB 1.827 65.052 63.200 0.042 0.000 0.988 123 S HN 1.120 9.332 8.310 0.021 0.111 0.470 124 K N 5.644 126.142 120.400 0.163 0.000 2.249 124 K HA 0.155 4.558 4.320 0.138 0.000 0.280 124 K C -1.091 175.585 176.600 0.127 0.000 1.033 124 K CA -1.169 55.199 56.287 0.136 0.000 0.946 124 K CB 2.162 34.694 32.500 0.053 0.000 1.005 124 K HN 0.926 9.147 8.250 0.136 0.110 0.469 125 K N 3.491 123.872 120.400 -0.032 0.000 2.248 125 K HA 0.011 4.046 4.320 -0.474 0.000 0.281 125 K C -0.185 176.304 176.600 -0.186 0.000 1.054 125 K CA 0.216 56.285 56.287 -0.364 0.000 0.903 125 K CB 0.265 32.379 32.500 -0.644 0.000 1.077 125 K HN 0.277 8.526 8.250 -0.002 0.000 0.474 126 L N -0.043 121.083 121.223 -0.161 0.000 3.631 126 L HA 0.424 4.703 4.340 -0.101 0.000 0.346 126 L C -1.105 175.711 176.870 -0.090 0.000 1.329 126 L CA -0.069 54.711 54.840 -0.099 0.000 1.018 126 L CB 0.284 42.309 42.059 -0.056 0.000 1.412 126 L HN 0.130 8.260 8.230 -0.166 0.000 0.618 127 A N 0.000 122.746 122.820 -0.123 0.000 2.254 127 A HA 0.000 4.274 4.320 -0.077 0.000 0.244 127 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 127 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 127 A HN 0.000 8.042 8.150 -0.180 0.000 0.486