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 1gio_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQDDYRYIHF LTQHYDAKPK GRNDEYcFNM MKNRRLTRPc KDRNTFIHGN DATA SEQUENCE KNDIKAIcED RNGQPYRGDL RISKSEFQIT IcKHKGGSSR PPcRYGATED DATA SEQUENCE SRVIVVGcEN GLPVHFDESF ITPRH 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 4.341 4.320 0.035 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 Q N 0.570 120.374 119.800 0.007 0.000 2.444 2 Q HA -0.284 4.133 4.340 -0.065 -0.116 0.343 2 Q C -1.949 173.992 176.000 -0.098 0.000 1.458 2 Q CA -0.101 55.679 55.803 -0.039 0.000 0.903 2 Q CB -0.466 28.268 28.738 -0.007 0.000 1.127 2 Q HN 0.189 8.458 8.270 -0.000 0.000 0.344 3 D N 0.756 121.086 120.400 -0.117 0.000 2.514 3 D HA 0.068 4.621 4.640 -0.146 0.000 0.267 3 D C -1.473 174.677 176.300 -0.250 0.000 1.165 3 D CA -0.690 53.231 54.000 -0.132 0.000 0.958 3 D CB 0.035 40.858 40.800 0.039 0.000 0.992 3 D HN 0.071 8.398 8.370 -0.072 0.000 0.506 4 D N 2.145 122.137 120.400 -0.679 0.000 2.963 4 D HA 0.208 4.776 4.640 -0.119 0.000 0.361 4 D C -1.049 174.945 176.300 -0.509 0.000 1.317 4 D CA -0.408 53.349 54.000 -0.404 0.000 0.832 4 D CB 0.362 40.995 40.800 -0.278 0.000 1.135 4 D HN -0.050 7.547 8.370 -1.289 0.000 0.476 5 Y N -1.420 118.955 120.300 0.125 0.000 2.701 5 Y HA 0.108 4.736 4.550 0.130 0.000 0.275 5 Y C 1.591 177.599 175.900 0.180 0.000 1.133 5 Y CA 0.513 58.693 58.100 0.133 0.000 1.241 5 Y CB 0.577 39.095 38.460 0.097 0.000 1.389 5 Y HN -0.477 7.641 8.280 -0.184 0.051 0.486 6 R N 0.450 121.143 120.500 0.322 0.000 2.075 6 R HA -0.275 4.131 4.340 0.110 0.000 0.230 6 R C 1.114 177.579 176.300 0.275 0.000 1.140 6 R CA 3.219 59.452 56.100 0.221 0.000 0.928 6 R CB -0.076 30.334 30.300 0.184 0.000 0.834 6 R HN -0.150 8.312 8.270 0.319 0.000 0.429 7 Y N -6.149 114.237 120.300 0.142 0.000 2.683 7 Y HA 0.251 4.942 4.550 0.235 0.000 0.297 7 Y C -0.961 175.086 175.900 0.246 0.000 1.147 7 Y CA -3.114 55.107 58.100 0.202 0.000 1.274 7 Y CB -1.422 37.127 38.460 0.149 0.000 1.143 7 Y HN -0.093 8.537 8.280 0.582 0.000 0.527 8 I N 1.522 122.130 120.570 0.064 0.000 2.439 8 I HA -0.397 3.611 4.170 -0.271 0.000 0.251 8 I C 1.423 177.552 176.117 0.021 0.000 1.139 8 I CA 1.463 62.728 61.300 -0.058 0.000 1.438 8 I CB -1.301 36.700 38.000 0.002 0.000 1.085 8 I HN -0.681 7.609 8.210 0.262 0.077 0.427 9 H N 0.209 119.308 119.070 0.048 0.000 2.353 9 H HA -0.318 4.268 4.556 0.051 0.000 0.300 9 H C 2.641 178.057 175.328 0.146 0.000 1.090 9 H CA 3.727 59.830 56.048 0.092 0.000 1.327 9 H CB -0.155 29.687 29.762 0.134 0.000 1.383 9 H HN -0.697 7.950 8.280 0.637 0.016 0.508 10 F N 0.369 120.434 119.950 0.191 0.000 2.134 10 F HA -0.251 4.403 4.527 0.212 0.000 0.299 10 F C 0.751 176.610 175.800 0.099 0.000 1.097 10 F CA 2.412 60.514 58.000 0.170 0.000 1.264 10 F CB -0.058 39.083 39.000 0.234 0.000 1.001 10 F HN -0.130 8.361 8.300 0.482 0.098 0.479 11 L N -5.821 115.307 121.223 -0.157 0.000 2.554 11 L HA -0.210 3.902 4.340 -0.380 0.000 0.226 11 L C 0.858 177.644 176.870 -0.140 0.000 1.137 11 L CA 1.177 55.871 54.840 -0.242 0.000 0.863 11 L CB -0.521 41.386 42.059 -0.254 0.000 0.985 11 L HN -0.476 7.625 8.230 -0.087 0.077 0.451 12 T N -1.202 113.275 114.554 -0.129 0.000 2.852 12 T HA -0.200 4.061 4.350 -0.150 0.000 0.256 12 T C 1.150 175.751 174.700 -0.164 0.000 1.038 12 T CA 3.686 65.702 62.100 -0.140 0.000 1.141 12 T CB 0.402 69.191 68.868 -0.131 0.000 0.869 12 T HN -0.526 7.521 8.240 -0.087 0.141 0.439 13 Q N 1.007 120.734 119.800 -0.121 0.000 1.965 13 Q HA -0.287 3.981 4.340 -0.120 0.000 0.200 13 Q C 1.779 177.611 176.000 -0.280 0.000 0.981 13 Q CA 2.913 58.642 55.803 -0.123 0.000 0.834 13 Q CB 0.180 28.949 28.738 0.053 0.000 0.900 13 Q HN -0.596 7.637 8.270 -0.062 0.000 0.426 14 H N -3.363 115.504 119.070 -0.338 0.000 2.273 14 H HA 0.184 4.752 4.556 -0.184 -0.123 0.317 14 H C 0.831 175.974 175.328 -0.309 0.000 1.062 14 H CA 2.489 58.307 56.048 -0.383 0.000 1.419 14 H CB 1.742 31.050 29.762 -0.758 0.000 1.442 14 H HN -0.363 7.733 8.280 -0.308 0.000 0.542 15 Y N -0.131 119.907 120.300 -0.436 0.000 2.578 15 Y HA -0.361 4.167 4.550 -0.318 -0.169 0.339 15 Y C -1.542 174.175 175.900 -0.303 0.000 1.231 15 Y CA 1.795 59.689 58.100 -0.343 0.000 1.461 15 Y CB 0.657 38.934 38.460 -0.304 0.000 1.323 15 Y HN -0.744 7.301 8.280 -0.392 0.000 0.590 16 D N 4.378 124.227 120.400 -0.918 0.000 3.054 16 D HA 0.029 4.310 4.640 -0.598 0.000 0.209 16 D C -1.588 174.195 176.300 -0.862 0.000 1.527 16 D CA -0.105 53.461 54.000 -0.723 0.000 1.427 16 D CB 3.443 43.958 40.800 -0.476 0.000 1.059 16 D HN -0.003 7.697 8.370 -1.118 0.000 0.243 17 A N -0.061 122.479 122.820 -0.468 0.000 2.435 17 A HA -0.215 4.084 4.320 -0.034 0.000 0.686 17 A C -1.474 176.056 177.584 -0.089 0.000 0.138 17 A CA 0.536 52.437 52.037 -0.228 0.000 0.024 17 A CB -0.474 18.376 19.000 -0.249 0.000 3.974 17 A HN -0.350 7.801 8.150 0.001 0.000 0.548 18 K N -0.606 119.751 120.400 -0.072 0.000 5.422 18 K HA -0.223 4.001 4.320 -0.161 0.000 0.441 18 K C -2.636 173.846 176.600 -0.197 0.000 1.132 18 K CA -0.180 56.026 56.287 -0.135 0.000 1.304 18 K CB -1.175 31.272 32.500 -0.088 0.000 1.710 18 K HN 0.328 8.555 8.250 -0.039 0.000 0.405 19 P HA 0.013 4.162 4.420 -0.451 0.000 0.279 19 P C -0.538 176.466 177.300 -0.494 0.000 1.318 19 P CA -0.406 62.323 63.100 -0.619 0.000 0.819 19 P CB 0.435 31.580 31.700 -0.925 0.000 0.927 20 K N 6.921 127.123 120.400 -0.331 0.000 2.403 20 K HA 0.043 4.238 4.320 -0.207 0.000 0.235 20 K C -1.006 175.470 176.600 -0.207 0.000 1.142 20 K CA -0.657 55.508 56.287 -0.203 0.000 1.114 20 K CB -0.775 31.673 32.500 -0.086 0.000 1.777 20 K HN 0.110 8.235 8.250 -0.209 0.000 0.424 21 G N 0.694 109.295 108.800 -0.332 0.000 2.957 21 G HA2 -0.061 3.889 3.960 -0.151 0.000 0.636 21 G HA3 -0.061 3.826 3.960 -0.122 0.000 0.636 21 G C -1.737 172.826 174.900 -0.562 0.000 1.401 21 G CA -0.523 44.420 45.100 -0.263 0.000 0.941 21 G HN -0.823 7.186 8.290 -0.394 0.044 0.610 22 R N 0.552 120.892 120.500 -0.267 0.000 2.734 22 R HA 0.119 4.275 4.340 -0.306 0.000 0.395 22 R C -1.673 174.636 176.300 0.015 0.000 1.096 22 R CA -1.101 54.884 56.100 -0.192 0.000 1.071 22 R CB 1.077 31.287 30.300 -0.150 0.000 1.348 22 R HN 0.245 8.433 8.270 -0.137 0.000 0.600 23 N N -1.152 117.607 118.700 0.098 0.000 2.333 23 N HA -0.134 4.648 4.740 0.071 0.000 0.234 23 N C -0.810 174.803 175.510 0.171 0.000 1.035 23 N CA 2.098 55.217 53.050 0.115 0.000 1.171 23 N CB 1.094 39.643 38.487 0.103 0.000 1.503 23 N HN -0.284 8.101 8.380 0.115 0.064 0.624 24 D N -7.629 112.897 120.400 0.211 0.000 1.664 24 D HA 0.006 4.899 4.640 0.247 -0.105 0.621 24 D C 1.022 177.470 176.300 0.247 0.000 0.872 24 D CA 1.223 55.347 54.000 0.206 0.000 1.120 24 D CB 0.229 41.097 40.800 0.113 0.000 1.606 24 D HN -0.108 8.455 8.370 0.226 -0.056 0.511 25 E N -0.758 119.572 120.200 0.216 0.000 2.442 25 E HA -0.240 4.300 4.350 0.317 0.000 0.195 25 E C 0.406 177.162 176.600 0.259 0.000 1.030 25 E CA 1.619 58.166 56.400 0.245 0.000 0.869 25 E CB -0.177 29.624 29.700 0.168 0.000 0.857 25 E HN -0.009 8.456 8.360 0.175 0.000 0.505 26 Y N -0.840 119.538 120.300 0.131 0.000 2.089 26 Y HA -0.349 4.243 4.550 0.070 0.000 0.282 26 Y C 1.164 177.141 175.900 0.128 0.000 1.139 26 Y CA 4.078 62.240 58.100 0.102 0.000 1.123 26 Y CB -0.792 37.722 38.460 0.090 0.000 0.980 26 Y HN 0.034 8.575 8.280 0.356 -0.047 0.493 27 c N -2.843 115.737 118.600 -0.032 0.000 2.432 27 c HA -0.190 4.142 4.570 -0.396 0.000 0.280 27 c C 1.924 175.962 174.090 -0.087 0.000 1.353 27 c CA 2.591 58.810 56.329 -0.183 0.000 1.766 27 c CB -2.316 40.157 42.510 -0.062 0.000 1.924 27 c HN -0.002 8.391 8.230 0.272 0.000 0.509 28 F N 0.562 120.528 119.950 0.026 0.000 2.293 28 F HA -0.208 4.437 4.527 0.197 0.000 0.297 28 F C 0.718 176.511 175.800 -0.013 0.000 1.089 28 F CA 2.811 60.870 58.000 0.098 0.000 1.377 28 F CB 0.290 39.369 39.000 0.131 0.000 1.051 28 F HN -0.272 8.135 8.300 0.363 0.111 0.511 29 N N -0.728 117.937 118.700 -0.060 0.000 2.354 29 N HA -0.200 4.401 4.740 -0.232 0.000 0.179 29 N C 1.577 176.943 175.510 -0.240 0.000 1.021 29 N CA 2.439 55.391 53.050 -0.163 0.000 0.887 29 N CB -0.364 38.085 38.487 -0.063 0.000 0.974 29 N HN -0.315 7.999 8.380 0.047 0.094 0.437 30 M N 0.266 119.691 119.600 -0.292 0.000 2.506 30 M HA -0.072 4.225 4.480 -0.305 0.000 0.260 30 M C 1.598 177.743 176.300 -0.259 0.000 1.104 30 M CA 1.841 56.953 55.300 -0.313 0.000 1.112 30 M CB -0.117 32.260 32.600 -0.370 0.000 1.401 30 M HN -0.306 7.710 8.290 -0.302 0.093 0.473 31 M N 0.732 120.160 119.600 -0.287 0.000 2.200 31 M HA -0.317 4.027 4.480 -0.226 0.000 0.265 31 M C 1.247 177.392 176.300 -0.258 0.000 1.066 31 M CA 3.817 58.962 55.300 -0.258 0.000 1.127 31 M CB -0.482 32.023 32.600 -0.158 0.000 1.379 31 M HN -0.351 7.621 8.290 -0.291 0.144 0.420 32 K N -2.493 117.700 120.400 -0.345 0.000 2.103 32 K HA -0.243 3.922 4.320 -0.258 0.000 0.204 32 K C 2.403 178.884 176.600 -0.199 0.000 1.052 32 K CA 2.187 58.300 56.287 -0.289 0.000 0.945 32 K CB -0.239 32.061 32.500 -0.334 0.000 0.722 32 K HN -0.467 7.526 8.250 -0.428 0.000 0.443 33 N N -1.800 116.780 118.700 -0.201 0.000 2.173 33 N HA -0.079 4.574 4.740 -0.145 0.000 0.184 33 N C 1.456 176.872 175.510 -0.157 0.000 1.025 33 N CA 2.484 55.432 53.050 -0.169 0.000 0.852 33 N CB 0.558 38.934 38.487 -0.185 0.000 0.998 33 N HN -0.505 7.653 8.380 -0.231 0.084 0.427 34 R N -2.299 118.098 120.500 -0.171 0.000 2.127 34 R HA -0.057 4.193 4.340 -0.150 0.000 0.217 34 R C 0.446 176.679 176.300 -0.113 0.000 1.074 34 R CA -0.024 55.985 56.100 -0.151 0.000 0.991 34 R CB 0.414 30.616 30.300 -0.164 0.000 0.895 34 R HN -0.360 7.688 8.270 -0.193 0.106 0.450 35 R N -4.339 116.095 120.500 -0.110 0.000 3.416 35 R HA -0.365 4.040 4.340 -0.086 -0.117 0.263 35 R C -0.698 175.570 176.300 -0.053 0.000 1.053 35 R CA 1.004 57.055 56.100 -0.082 0.000 0.705 35 R CB -3.009 27.245 30.300 -0.077 0.000 1.124 35 R HN -0.359 7.831 8.270 -0.134 0.000 0.444 36 L N -8.410 112.784 121.223 -0.048 0.000 2.906 36 L HA 0.329 4.662 4.340 -0.012 0.000 0.255 36 L C -0.527 176.339 176.870 -0.006 0.000 1.166 36 L CA -0.940 53.887 54.840 -0.021 0.000 0.977 36 L CB -1.028 41.020 42.059 -0.017 0.000 1.313 36 L HN -0.436 7.755 8.230 -0.065 0.000 0.549 37 T N 1.871 116.417 114.554 -0.014 0.000 3.514 37 T HA 0.109 4.480 4.350 0.036 0.000 0.259 37 T C -1.374 173.343 174.700 0.029 0.000 1.466 37 T CA -0.736 61.373 62.100 0.015 0.000 1.562 37 T CB -0.151 68.712 68.868 -0.009 0.000 0.924 37 T HN -0.079 8.061 8.240 -0.034 0.080 0.678 38 R N 3.147 123.664 120.500 0.028 0.000 2.750 38 R HA 0.357 4.786 4.340 0.039 -0.066 0.281 38 R C -1.847 174.480 176.300 0.045 0.000 0.972 38 R CA -2.640 53.479 56.100 0.032 0.000 0.912 38 R CB 1.872 32.179 30.300 0.013 0.000 1.187 38 R HN -0.440 7.796 8.270 0.026 0.049 0.464 39 P HA 0.171 4.622 4.420 0.052 0.000 0.256 39 P C -1.610 175.742 177.300 0.087 0.000 1.689 39 P CA -0.056 63.081 63.100 0.061 0.000 1.124 39 P CB -1.168 30.565 31.700 0.056 0.000 1.766 40 c N -0.329 118.322 118.600 0.086 0.000 3.234 40 c HA -0.385 4.349 4.570 0.108 -0.100 0.291 40 c C 0.061 174.253 174.090 0.170 0.000 1.089 40 c CA -0.295 56.087 56.329 0.088 0.000 2.493 40 c CB -2.709 39.781 42.510 -0.032 0.000 1.512 40 c HN 0.128 8.400 8.230 0.071 0.000 0.495 41 K N 2.398 122.893 120.400 0.158 0.000 2.350 41 K HA -0.144 4.271 4.320 0.158 0.000 0.279 41 K C 0.227 176.976 176.600 0.248 0.000 1.027 41 K CA 0.601 56.987 56.287 0.165 0.000 0.969 41 K CB 1.515 34.078 32.500 0.105 0.000 0.954 41 K HN -0.512 7.699 8.250 0.127 0.116 0.474 42 D N 1.728 122.275 120.400 0.246 0.000 2.191 42 D HA -0.097 4.820 4.640 0.461 0.000 0.221 42 D C 0.740 177.205 176.300 0.275 0.000 1.006 42 D CA 1.418 55.605 54.000 0.311 0.000 0.910 42 D CB 0.304 41.227 40.800 0.204 0.000 1.031 42 D HN 0.325 8.807 8.370 0.188 0.000 0.447 43 R N 0.126 120.726 120.500 0.167 0.000 2.404 43 R HA 0.316 4.903 4.340 0.131 -0.169 0.291 43 R C -0.918 175.414 176.300 0.052 0.000 1.025 43 R CA -0.356 55.815 56.100 0.118 0.000 0.991 43 R CB 1.740 32.108 30.300 0.113 0.000 1.053 43 R HN -0.237 8.121 8.270 0.146 0.000 0.479 44 N N 1.988 120.657 118.700 -0.052 0.000 2.554 44 N HA 0.263 5.086 4.740 -0.063 -0.120 0.271 44 N C -2.113 173.199 175.510 -0.330 0.000 1.081 44 N CA -0.599 52.349 53.050 -0.171 0.000 0.994 44 N CB 3.276 41.614 38.487 -0.250 0.000 1.641 44 N HN 0.246 8.588 8.380 -0.063 0.000 0.511 45 T N 4.003 118.418 114.554 -0.232 0.000 2.845 45 T HA 0.207 4.399 4.350 -0.263 0.000 0.288 45 T C -0.900 173.583 174.700 -0.362 0.000 0.980 45 T CA 0.482 62.439 62.100 -0.238 0.000 1.071 45 T CB 0.745 69.603 68.868 -0.017 0.000 0.941 45 T HN -0.116 8.153 8.240 -0.087 -0.081 0.487 46 F N 4.312 124.121 119.950 -0.234 0.000 2.458 46 F HA 0.338 4.804 4.527 -0.420 -0.191 0.330 46 F C -0.420 175.109 175.800 -0.452 0.000 1.082 46 F CA -2.957 54.822 58.000 -0.368 0.000 0.995 46 F CB 3.083 41.889 39.000 -0.324 0.000 1.170 46 F HN 0.097 8.199 8.300 -0.330 0.000 0.478 47 I N -0.585 119.817 120.570 -0.281 0.000 2.493 47 I HA 0.503 4.730 4.170 -0.154 -0.150 0.298 47 I C -1.038 174.834 176.117 -0.408 0.000 0.998 47 I CA -1.117 60.052 61.300 -0.219 0.000 1.137 47 I CB 2.904 40.878 38.000 -0.044 0.000 1.310 47 I HN -0.136 7.942 8.210 -0.220 0.000 0.445 48 H N 3.228 122.450 119.070 0.253 0.000 2.690 48 H HA 0.404 5.008 4.556 0.080 0.000 0.368 48 H C -0.828 174.729 175.328 0.381 0.000 1.150 48 H CA -2.263 53.904 56.048 0.199 0.000 1.174 48 H CB 3.689 33.503 29.762 0.086 0.000 1.684 48 H HN 0.669 9.036 8.280 0.145 0.000 0.538 49 G N -0.537 108.567 108.800 0.508 0.000 2.356 49 G HA2 -0.201 3.924 3.960 0.274 0.000 0.288 49 G HA3 -0.201 4.167 3.960 0.679 0.000 0.288 49 G C -2.620 172.541 174.900 0.435 0.000 1.302 49 G CA -0.303 45.074 45.100 0.463 0.000 0.887 49 G HN 0.073 8.635 8.290 0.453 0.000 0.521 50 N N 0.123 119.001 118.700 0.297 0.000 2.488 50 N HA 0.056 4.926 4.740 0.217 0.000 0.274 50 N C 0.199 175.823 175.510 0.191 0.000 1.111 50 N CA 0.248 53.428 53.050 0.216 0.000 0.974 50 N CB 0.954 39.512 38.487 0.118 0.000 1.089 50 N HN 0.257 8.764 8.380 0.211 0.000 0.465 51 K N 4.080 124.527 120.400 0.079 0.000 2.097 51 K HA -0.368 3.627 4.320 -0.542 0.000 0.205 51 K C 0.632 177.214 176.600 -0.030 0.000 1.050 51 K CA 3.301 59.489 56.287 -0.164 0.000 0.938 51 K CB 0.004 32.450 32.500 -0.089 0.000 0.718 51 K HN 0.520 8.855 8.250 0.142 0.000 0.442 52 N N -3.899 114.830 118.700 0.048 0.000 2.396 52 N HA -0.195 4.587 4.740 0.070 0.000 0.180 52 N C 0.899 176.463 175.510 0.089 0.000 1.028 52 N CA 2.652 55.741 53.050 0.066 0.000 0.893 52 N CB -0.428 38.092 38.487 0.055 0.000 0.967 52 N HN 0.212 8.627 8.380 0.058 0.000 0.440 53 D N 0.426 120.909 120.400 0.138 0.000 2.271 53 D HA -0.043 4.685 4.640 0.148 0.000 0.206 53 D C 0.847 177.335 176.300 0.312 0.000 0.967 53 D CA 2.081 56.210 54.000 0.214 0.000 0.867 53 D CB 0.426 41.354 40.800 0.213 0.000 0.960 53 D HN -0.611 7.678 8.370 0.143 0.166 0.509 54 I N -1.211 119.489 120.570 0.216 0.000 2.226 54 I HA -0.355 3.795 4.170 -0.033 0.000 0.245 54 I C 1.513 177.674 176.117 0.072 0.000 1.100 54 I CA 2.864 64.199 61.300 0.059 0.000 1.374 54 I CB 0.175 38.151 38.000 -0.040 0.000 1.057 54 I HN -0.523 7.699 8.210 0.171 0.090 0.413 55 K N 0.027 120.480 120.400 0.087 0.000 2.063 55 K HA -0.310 3.898 4.320 -0.186 0.000 0.208 55 K C 1.267 177.836 176.600 -0.051 0.000 1.048 55 K CA 3.184 59.457 56.287 -0.023 0.000 0.928 55 K CB 0.057 32.581 32.500 0.039 0.000 0.713 55 K HN -0.482 7.836 8.250 0.114 0.000 0.442 56 A N -3.859 118.973 122.820 0.020 0.000 2.579 56 A HA 0.104 4.417 4.320 -0.012 0.000 0.273 56 A C -0.014 177.595 177.584 0.042 0.000 1.363 56 A CA 0.102 52.151 52.037 0.021 0.000 0.953 56 A CB -1.139 17.885 19.000 0.040 0.000 1.034 56 A HN -0.554 7.553 8.150 0.062 0.080 0.536 57 I N -3.945 116.639 120.570 0.024 0.000 3.228 57 I HA -0.040 4.155 4.170 0.043 0.000 0.279 57 I C 0.237 176.332 176.117 -0.038 0.000 1.221 57 I CA 1.078 62.385 61.300 0.012 0.000 1.458 57 I CB 0.758 38.751 38.000 -0.012 0.000 1.105 57 I HN -0.672 7.366 8.210 -0.004 0.169 0.445 58 c N -0.587 117.969 118.600 -0.073 0.000 2.294 58 c HA 0.105 4.628 4.570 -0.079 0.000 0.348 58 c C 0.423 174.472 174.090 -0.068 0.000 1.355 58 c CA -1.329 54.945 56.329 -0.091 0.000 1.774 58 c CB -2.966 39.455 42.510 -0.149 0.000 2.259 58 c HN -0.649 7.403 8.230 -0.083 0.128 0.570 59 E N 1.830 122.006 120.200 -0.039 0.000 2.013 59 E HA -0.136 4.195 4.350 -0.032 0.000 0.196 59 E C 0.112 176.696 176.600 -0.026 0.000 0.964 59 E CA 2.096 58.480 56.400 -0.028 0.000 0.854 59 E CB 0.449 30.142 29.700 -0.012 0.000 0.816 59 E HN -0.082 8.175 8.360 -0.027 0.087 0.489 60 D N -7.786 112.604 120.400 -0.018 0.000 4.347 60 D HA -0.080 4.626 4.640 -0.016 -0.076 0.201 60 D C 0.720 177.015 176.300 -0.009 0.000 0.399 60 D CA 0.988 54.980 54.000 -0.015 0.000 0.631 60 D CB 0.250 41.042 40.800 -0.014 0.000 1.620 60 D HN 0.298 8.660 8.370 -0.014 0.000 0.080 61 R N -0.733 119.763 120.500 -0.006 0.000 2.121 61 R HA 0.170 4.508 4.340 -0.003 0.000 0.206 61 R C 1.068 177.368 176.300 -0.000 0.000 1.094 61 R CA 1.567 57.665 56.100 -0.003 0.000 1.055 61 R CB 0.241 30.540 30.300 -0.002 0.000 0.964 61 R HN 0.113 8.378 8.270 -0.007 0.000 0.473 62 N N -2.581 116.122 118.700 0.005 0.000 2.398 62 N HA -0.053 4.695 4.740 0.013 0.000 0.188 62 N C -1.557 173.969 175.510 0.025 0.000 1.122 62 N CA 0.481 53.541 53.050 0.017 0.000 0.866 62 N CB 0.837 39.340 38.487 0.026 0.000 0.970 62 N HN -0.217 8.164 8.380 0.003 0.000 0.462 63 G N -2.533 106.270 108.800 0.006 0.000 2.564 63 G HA2 0.194 4.267 3.960 -0.009 0.000 0.282 63 G HA3 0.194 4.335 3.960 -0.009 -0.186 0.282 63 G C -2.334 172.556 174.900 -0.017 0.000 1.469 63 G CA -0.328 44.767 45.100 -0.007 0.000 1.185 63 G HN -0.560 7.751 8.290 -0.002 -0.022 0.585 64 Q N 4.194 123.982 119.800 -0.021 0.000 2.417 64 Q HA 0.287 4.866 4.340 -0.005 -0.242 0.241 64 Q C -1.872 174.132 176.000 0.007 0.000 1.008 64 Q CA -2.387 53.410 55.803 -0.009 0.000 0.901 64 Q CB 0.566 29.298 28.738 -0.010 0.000 1.259 64 Q HN -0.415 7.837 8.270 -0.030 0.000 0.489 65 P HA 0.076 4.688 4.420 0.034 -0.171 0.276 65 P C -1.287 176.080 177.300 0.113 0.000 1.253 65 P CA -0.315 62.811 63.100 0.043 0.000 0.766 65 P CB 0.289 32.002 31.700 0.022 0.000 0.845 66 Y N 7.266 127.537 120.300 -0.047 0.000 2.387 66 Y HA 0.014 4.547 4.550 -0.028 0.000 0.330 66 Y C -0.409 175.473 175.900 -0.030 0.000 1.133 66 Y CA -1.382 56.694 58.100 -0.040 0.000 1.152 66 Y CB 2.867 41.291 38.460 -0.061 0.000 1.215 66 Y HN -0.071 8.193 8.280 0.167 0.116 0.466 67 R N 5.459 125.786 120.500 -0.288 0.000 3.211 67 R HA -0.373 3.825 4.340 -0.237 0.000 0.240 67 R C -0.269 175.946 176.300 -0.142 0.000 0.915 67 R CA 0.495 56.414 56.100 -0.303 0.000 0.621 67 R CB -2.994 27.022 30.300 -0.472 0.000 1.008 67 R HN 0.787 8.837 8.270 -0.366 0.000 0.471 68 G N -3.463 105.295 108.800 -0.070 0.000 2.296 68 G HA2 -0.380 3.564 3.960 -0.026 0.000 0.282 68 G HA3 -0.380 3.550 3.960 -0.049 0.000 0.282 68 G C -0.627 174.247 174.900 -0.044 0.000 1.014 68 G CA 0.758 45.831 45.100 -0.045 0.000 0.812 68 G HN 0.297 8.542 8.290 -0.046 0.017 0.508 69 D N -2.352 118.022 120.400 -0.042 0.000 1.521 69 D HA -0.025 4.591 4.640 -0.039 0.000 0.712 69 D C -1.165 175.116 176.300 -0.033 0.000 0.743 69 D CA 0.932 54.906 54.000 -0.043 0.000 1.202 69 D CB 1.041 41.808 40.800 -0.056 0.000 1.434 69 D HN -0.491 7.829 8.370 -0.037 0.028 0.482 70 L N -0.291 120.920 121.223 -0.021 0.000 2.479 70 L HA 0.086 4.424 4.340 -0.003 0.000 0.249 70 L C -0.858 176.031 176.870 0.032 0.000 1.178 70 L CA 0.409 55.255 54.840 0.010 0.000 0.811 70 L CB 1.169 43.250 42.059 0.036 0.000 1.187 70 L HN -0.454 7.754 8.230 -0.038 0.000 0.480 71 R N -1.967 118.543 120.500 0.016 0.000 2.750 71 R HA 0.656 5.182 4.340 0.014 -0.178 0.281 71 R C -1.513 174.753 176.300 -0.056 0.000 0.972 71 R CA -2.554 53.539 56.100 -0.012 0.000 0.912 71 R CB 3.444 33.713 30.300 -0.052 0.000 1.187 71 R HN 0.574 8.843 8.270 -0.001 0.000 0.464 72 I N 2.059 122.562 120.570 -0.112 0.000 2.498 72 I HA 0.549 4.681 4.170 -0.305 -0.145 0.290 72 I C -1.756 174.260 176.117 -0.168 0.000 1.032 72 I CA -2.332 58.808 61.300 -0.267 0.000 1.073 72 I CB 4.112 41.804 38.000 -0.513 0.000 1.251 72 I HN 0.232 8.398 8.210 -0.074 0.000 0.426 73 S N 8.360 123.982 115.700 -0.130 0.000 2.608 73 S HA 0.048 4.537 4.470 0.031 0.000 0.261 73 S C -0.522 174.088 174.600 0.016 0.000 1.314 73 S CA -0.157 58.056 58.200 0.021 0.000 0.992 73 S CB 1.315 64.637 63.200 0.204 0.000 0.935 73 S HN 0.323 8.521 8.310 -0.186 0.000 0.564 74 K N 0.985 121.424 120.400 0.066 0.000 2.121 74 K HA -0.012 4.305 4.320 -0.004 0.000 0.203 74 K C 0.619 177.227 176.600 0.014 0.000 1.041 74 K CA 0.748 57.047 56.287 0.021 0.000 0.969 74 K CB 0.695 33.203 32.500 0.014 0.000 0.799 74 K HN 0.061 8.385 8.250 0.122 0.000 0.456 75 S N 0.086 115.789 115.700 0.005 0.000 2.584 75 S HA 0.074 4.487 4.470 -0.096 0.000 0.273 75 S C -1.081 173.468 174.600 -0.084 0.000 1.311 75 S CA -0.127 57.996 58.200 -0.129 0.000 1.034 75 S CB 1.086 64.053 63.200 -0.389 0.000 0.939 75 S HN 0.039 8.388 8.310 0.065 0.000 0.513 76 E N 2.835 122.987 120.200 -0.080 0.000 2.223 76 E HA -0.057 4.382 4.350 0.147 -0.000 0.282 76 E C -0.817 175.751 176.600 -0.053 0.000 1.046 76 E CA -0.040 56.378 56.400 0.030 0.000 0.857 76 E CB 0.422 30.152 29.700 0.049 0.000 1.055 76 E HN 0.226 8.530 8.360 -0.094 0.000 0.409 77 F N 4.072 124.091 119.950 0.114 0.000 2.403 77 F HA 0.051 4.657 4.527 0.132 0.000 0.326 77 F C -0.583 175.312 175.800 0.158 0.000 1.081 77 F CA -0.176 57.909 58.000 0.141 0.000 1.041 77 F CB 1.967 41.068 39.000 0.168 0.000 1.234 77 F HN -0.211 8.303 8.300 0.491 0.080 0.503 78 Q N -0.519 119.509 119.800 0.380 0.000 2.288 78 Q HA 0.208 4.702 4.340 0.258 0.000 0.254 78 Q C -0.362 175.851 176.000 0.355 0.000 0.932 78 Q CA -0.650 55.349 55.803 0.326 0.000 0.902 78 Q CB 0.625 29.567 28.738 0.340 0.000 1.203 78 Q HN -0.059 8.461 8.270 0.416 0.000 0.415 79 I N -0.660 120.086 120.570 0.293 0.000 2.447 79 I HA 0.768 5.211 4.170 0.163 -0.175 0.287 79 I C -1.244 175.009 176.117 0.227 0.000 1.023 79 I CA -1.989 59.450 61.300 0.231 0.000 1.083 79 I CB 2.275 40.423 38.000 0.246 0.000 1.245 79 I HN 0.498 8.863 8.210 0.258 0.000 0.434 80 T N 9.046 123.755 114.554 0.259 0.000 2.781 80 T HA 0.290 4.745 4.350 0.175 0.000 0.305 80 T C -0.778 173.931 174.700 0.016 0.000 1.001 80 T CA -0.055 62.183 62.100 0.230 0.000 0.950 80 T CB 0.151 69.283 68.868 0.441 0.000 0.955 80 T HN 0.240 8.610 8.240 0.216 0.000 0.471 81 I N 8.157 128.733 120.570 0.011 0.000 2.291 81 I HA 0.127 4.327 4.170 -0.165 -0.128 0.292 81 I C -0.945 175.128 176.117 -0.073 0.000 1.064 81 I CA -0.706 60.560 61.300 -0.056 0.000 1.269 81 I CB -0.068 37.961 38.000 0.048 0.000 1.418 81 I HN 0.196 8.446 8.210 0.067 0.000 0.485 82 c N 9.641 128.091 118.600 -0.250 0.000 2.520 82 c HA -0.083 4.493 4.570 0.010 0.000 0.369 82 c C -1.263 172.862 174.090 0.057 0.000 1.244 82 c CA 0.033 56.275 56.329 -0.146 0.000 1.677 82 c CB -2.573 39.635 42.510 -0.504 0.000 2.324 82 c HN 0.436 8.359 8.230 -0.511 0.000 0.557 83 K N 5.559 126.086 120.400 0.212 0.000 2.559 83 K HA 0.315 4.887 4.320 0.222 -0.119 0.249 83 K C -0.969 175.796 176.600 0.275 0.000 0.958 83 K CA -1.556 54.863 56.287 0.220 0.000 0.901 83 K CB 2.333 34.913 32.500 0.133 0.000 1.124 83 K HN 0.129 8.384 8.250 0.202 0.117 0.437 84 H N 9.212 128.376 119.070 0.157 0.000 3.145 84 H HA -0.282 4.069 4.556 -0.342 0.000 0.288 84 H C -1.025 174.247 175.328 -0.094 0.000 0.969 84 H CA 0.815 56.793 56.048 -0.117 0.000 1.444 84 H CB 0.442 30.109 29.762 -0.159 0.000 1.500 84 H HN -0.216 8.215 8.280 0.439 0.113 0.552 85 K N 7.545 127.981 120.400 0.060 0.000 2.221 85 K HA 0.114 4.381 4.320 -0.088 0.000 0.243 85 K C -1.082 175.472 176.600 -0.077 0.000 0.968 85 K CA -0.514 55.749 56.287 -0.039 0.000 0.846 85 K CB 1.906 34.408 32.500 0.003 0.000 1.141 85 K HN -0.186 8.121 8.250 0.094 0.000 0.434 86 G N 1.396 110.129 108.800 -0.111 0.000 2.527 86 G HA2 -0.188 3.727 3.960 -0.075 0.000 0.227 86 G HA3 -0.188 3.733 3.960 -0.064 0.000 0.227 86 G C -0.332 174.484 174.900 -0.139 0.000 1.291 86 G CA -0.394 44.650 45.100 -0.093 0.000 0.904 86 G HN -0.027 8.201 8.290 -0.103 0.000 0.577 87 G N -1.074 107.679 108.800 -0.079 0.000 2.390 87 G HA2 0.064 3.969 3.960 -0.092 0.000 0.270 87 G HA3 0.064 4.003 3.960 -0.035 0.000 0.270 87 G C -1.204 173.677 174.900 -0.031 0.000 1.211 87 G CA -0.543 44.518 45.100 -0.065 0.000 0.842 87 G HN 0.033 8.292 8.290 -0.052 0.000 0.519 88 S N 2.764 118.419 115.700 -0.075 0.000 2.269 88 S HA 0.337 4.963 4.470 0.259 0.000 0.194 88 S C -0.893 173.753 174.600 0.077 0.000 1.547 88 S CA -0.439 57.761 58.200 -0.000 0.000 1.186 88 S CB -0.062 62.998 63.200 -0.233 0.000 1.069 88 S HN 0.149 8.407 8.310 -0.086 0.000 0.473 89 S N 2.160 117.922 115.700 0.103 0.000 5.058 89 S HA 0.136 4.648 4.470 0.071 0.000 0.145 89 S C -1.101 173.546 174.600 0.079 0.000 1.005 89 S CA -0.015 58.228 58.200 0.072 0.000 1.316 89 S CB 1.497 64.720 63.200 0.039 0.000 2.001 89 S HN -0.074 8.310 8.310 0.123 0.000 0.729 90 R N 1.570 122.109 120.500 0.064 0.000 2.720 90 R HA 0.479 4.858 4.340 0.066 0.000 0.272 90 R C -2.919 173.430 176.300 0.081 0.000 0.991 90 R CA -2.555 53.583 56.100 0.064 0.000 1.010 90 R CB 1.045 31.373 30.300 0.046 0.000 1.141 90 R HN 0.007 8.308 8.270 0.052 0.000 0.494 91 P HA 0.176 4.831 4.420 0.242 -0.090 0.271 91 P C -1.890 175.478 177.300 0.113 0.000 1.216 91 P CA -1.153 62.070 63.100 0.205 0.000 0.771 91 P CB -0.080 31.784 31.700 0.274 0.000 0.864 92 P HA 0.127 4.438 4.420 -0.182 0.000 0.287 92 P C -0.805 176.379 177.300 -0.193 0.000 1.294 92 P CA -0.787 62.194 63.100 -0.200 0.000 0.776 92 P CB 1.799 33.312 31.700 -0.312 0.000 0.889 93 c N 0.939 119.423 118.600 -0.193 0.000 2.568 93 c HA 0.082 4.648 4.570 -0.007 0.000 0.284 93 c C -0.775 173.120 174.090 -0.325 0.000 1.338 93 c CA -0.301 55.932 56.329 -0.161 0.000 1.724 93 c CB 0.935 43.264 42.510 -0.303 0.000 2.131 93 c HN 0.335 8.515 8.230 -0.084 0.000 0.513 94 R N -6.359 113.831 120.500 -0.517 0.000 3.853 94 R HA -0.385 3.825 4.340 -0.217 0.000 0.500 94 R C -2.225 173.754 176.300 -0.535 0.000 0.241 94 R CA 0.425 56.290 56.100 -0.393 0.000 1.562 94 R CB -0.275 29.848 30.300 -0.296 0.000 1.072 94 R HN -0.185 7.802 8.270 -0.472 0.000 0.532 95 Y N -3.787 116.537 120.300 0.039 0.000 2.544 95 Y HA 0.001 4.627 4.550 0.127 0.000 0.342 95 Y C -0.706 175.237 175.900 0.071 0.000 1.062 95 Y CA -0.193 57.953 58.100 0.076 0.000 1.023 95 Y CB 4.559 43.051 38.460 0.053 0.000 1.308 95 Y HN -0.105 8.234 8.280 0.098 0.000 0.457 96 G N 0.181 109.102 108.800 0.201 0.000 2.607 96 G HA2 0.183 4.211 3.960 0.114 0.000 0.332 96 G HA3 0.183 4.232 3.960 0.102 -0.028 0.332 96 G C -1.697 173.291 174.900 0.146 0.000 1.046 96 G CA -1.270 43.911 45.100 0.135 0.000 1.099 96 G HN 0.528 8.822 8.290 0.221 0.128 0.451 97 A N 8.060 130.966 122.820 0.144 0.000 2.410 97 A HA 0.276 4.844 4.320 0.111 -0.182 0.292 97 A C -1.072 176.563 177.584 0.084 0.000 1.232 97 A CA -0.553 51.559 52.037 0.125 0.000 0.893 97 A CB 0.392 19.491 19.000 0.165 0.000 1.131 97 A HN -0.342 7.897 8.150 0.148 0.000 0.530 98 T N 8.263 122.859 114.554 0.069 0.000 2.788 98 T HA 0.192 4.561 4.350 0.031 0.000 0.296 98 T C -0.782 173.948 174.700 0.051 0.000 1.009 98 T CA -0.125 62.002 62.100 0.044 0.000 0.949 98 T CB 1.121 70.012 68.868 0.038 0.000 0.946 98 T HN 0.442 8.724 8.240 0.071 0.000 0.453 99 E N 7.027 127.254 120.200 0.044 0.000 2.301 99 E HA 0.314 4.877 4.350 0.097 -0.154 0.275 99 E C -1.016 175.616 176.600 0.053 0.000 1.030 99 E CA -0.166 56.274 56.400 0.066 0.000 0.852 99 E CB 1.373 31.107 29.700 0.056 0.000 1.060 99 E HN 0.393 8.770 8.360 0.028 0.000 0.401 100 D N 2.583 123.041 120.400 0.096 0.000 2.493 100 D HA 0.433 5.107 4.640 0.056 0.000 0.239 100 D C -1.905 174.475 176.300 0.133 0.000 1.049 100 D CA -1.740 52.319 54.000 0.098 0.000 1.008 100 D CB 4.224 45.103 40.800 0.131 0.000 1.398 100 D HN 0.444 8.893 8.370 0.132 0.000 0.513 101 S N -0.214 115.561 115.700 0.125 0.000 2.539 101 S HA 0.592 5.303 4.470 0.173 -0.137 0.235 101 S C -0.855 173.834 174.600 0.149 0.000 1.326 101 S CA -1.522 56.760 58.200 0.137 0.000 1.183 101 S CB 0.680 63.936 63.200 0.093 0.000 1.073 101 S HN 0.177 8.552 8.310 0.108 0.000 0.480 102 R N 0.927 121.549 120.500 0.203 0.000 2.733 102 R HA 0.326 4.943 4.340 0.176 -0.171 0.272 102 R C -1.531 174.929 176.300 0.266 0.000 1.029 102 R CA -1.910 54.322 56.100 0.219 0.000 0.888 102 R CB 2.722 33.169 30.300 0.244 0.000 1.251 102 R HN -0.089 8.326 8.270 0.243 0.000 0.464 103 V N 1.403 121.457 119.914 0.234 0.000 2.872 103 V HA -0.123 4.278 4.120 0.222 -0.148 0.307 103 V C 0.341 176.494 176.094 0.098 0.000 1.072 103 V CA 0.938 63.331 62.300 0.154 0.000 1.148 103 V CB -0.200 31.633 31.823 0.017 0.000 0.954 103 V HN 0.283 8.607 8.190 0.223 0.000 0.490 104 I N 0.150 120.713 120.570 -0.012 0.000 2.693 104 I HA 0.418 4.576 4.170 -0.020 0.000 0.303 104 I C -1.882 174.021 176.117 -0.357 0.000 1.025 104 I CA -1.785 59.459 61.300 -0.094 0.000 1.086 104 I CB 2.515 40.546 38.000 0.051 0.000 1.268 104 I HN -0.341 7.888 8.210 0.032 0.000 0.440 105 V N 3.832 123.483 119.914 -0.438 0.000 2.398 105 V HA 0.532 4.581 4.120 -0.354 -0.141 0.286 105 V C -0.566 175.285 176.094 -0.404 0.000 1.026 105 V CA -0.903 61.168 62.300 -0.382 0.000 0.868 105 V CB 0.893 32.567 31.823 -0.249 0.000 0.982 105 V HN 0.527 8.472 8.190 -0.410 0.000 0.443 106 V N 1.883 121.641 119.914 -0.260 0.000 3.155 106 V HA 0.611 4.513 4.120 -0.365 0.000 0.313 106 V C -1.962 174.062 176.094 -0.117 0.000 1.162 106 V CA -3.479 58.676 62.300 -0.242 0.000 1.048 106 V CB 3.262 34.978 31.823 -0.178 0.000 1.092 106 V HN 0.195 8.271 8.190 -0.190 0.000 0.447 107 G N -2.610 106.153 108.800 -0.062 0.000 2.524 107 G HA2 0.518 4.463 3.960 -0.025 0.000 0.310 107 G HA3 0.518 4.531 3.960 0.089 0.000 0.310 107 G C -2.015 172.839 174.900 -0.077 0.000 1.279 107 G CA -1.678 43.419 45.100 -0.004 0.000 0.974 107 G HN -0.307 7.807 8.290 -0.111 0.110 0.484 108 c N 0.685 119.236 118.600 -0.083 0.000 2.358 108 c HA 0.509 5.112 4.570 -0.148 -0.122 0.342 108 c C -0.875 173.163 174.090 -0.088 0.000 1.234 108 c CA -0.658 55.606 56.329 -0.109 0.000 1.969 108 c CB 1.215 43.663 42.510 -0.104 0.000 2.346 108 c HN 0.452 8.644 8.230 -0.063 0.000 0.525 109 E N 3.369 123.514 120.200 -0.092 0.000 2.248 109 E HA 0.376 4.687 4.350 -0.064 0.000 0.267 109 E C -0.607 175.953 176.600 -0.066 0.000 0.877 109 E CA -1.592 54.767 56.400 -0.069 0.000 0.759 109 E CB 2.733 32.399 29.700 -0.057 0.000 1.182 109 E HN -0.032 8.260 8.360 -0.113 0.000 0.418 110 N N 5.045 123.713 118.700 -0.052 0.000 2.886 110 N HA -0.283 4.437 4.740 -0.033 0.000 0.204 110 N C -1.079 174.400 175.510 -0.051 0.000 0.998 110 N CA 1.461 54.485 53.050 -0.042 0.000 1.114 110 N CB -0.644 37.825 38.487 -0.029 0.000 0.964 110 N HN 0.716 9.067 8.380 -0.048 0.000 0.581 111 G N -3.781 104.974 108.800 -0.075 0.000 2.145 111 G HA2 -0.217 3.693 3.960 -0.083 0.000 0.145 111 G HA3 -0.217 3.703 3.960 -0.067 0.000 0.145 111 G C -1.572 173.250 174.900 -0.130 0.000 1.017 111 G CA -0.261 44.788 45.100 -0.085 0.000 0.682 111 G HN 0.007 8.135 8.290 -0.085 0.111 0.504 112 L N -0.471 120.650 121.223 -0.170 0.000 2.393 112 L HA 0.528 4.661 4.340 -0.345 0.000 0.260 112 L C -2.888 173.794 176.870 -0.313 0.000 1.002 112 L CA -2.900 51.757 54.840 -0.305 0.000 0.818 112 L CB 4.017 45.893 42.059 -0.305 0.000 1.369 112 L HN -0.588 7.452 8.230 -0.138 0.107 0.412 113 P HA 0.226 4.588 4.420 -0.280 -0.110 0.292 113 P C -1.812 175.237 177.300 -0.418 0.000 1.326 113 P CA -0.651 62.238 63.100 -0.353 0.000 0.787 113 P CB 0.296 31.819 31.700 -0.295 0.000 0.903 114 V N 2.778 122.456 119.914 -0.393 0.000 3.013 114 V HA 0.120 4.089 4.120 -0.253 0.000 0.238 114 V C -0.043 175.760 176.094 -0.485 0.000 1.161 114 V CA 0.642 62.749 62.300 -0.322 0.000 1.170 114 V CB 1.259 33.033 31.823 -0.081 0.000 0.917 114 V HN 0.028 8.043 8.190 -0.291 0.000 0.478 115 H N 0.672 119.488 119.070 -0.423 0.000 2.482 115 H HA 0.083 4.569 4.556 -0.116 0.000 0.344 115 H C -1.398 173.780 175.328 -0.250 0.000 1.151 115 H CA -0.393 55.513 56.048 -0.237 0.000 1.300 115 H CB 2.337 32.022 29.762 -0.129 0.000 1.494 115 H HN -0.540 7.647 8.280 -0.155 0.000 0.542 116 F N 5.189 124.663 119.950 -0.793 0.000 2.518 116 F HA 0.165 4.405 4.527 -0.479 0.000 0.323 116 F C -2.125 173.206 175.800 -0.781 0.000 1.129 116 F CA -1.322 56.296 58.000 -0.636 0.000 0.920 116 F CB 3.294 41.938 39.000 -0.594 0.000 1.160 116 F HN 0.161 8.116 8.300 -0.575 0.000 0.440 117 D N 7.213 127.013 120.400 -1.001 0.000 2.225 117 D HA 0.140 4.560 4.640 -0.366 0.000 0.248 117 D C -0.493 175.411 176.300 -0.660 0.000 1.096 117 D CA 0.281 53.932 54.000 -0.582 0.000 0.863 117 D CB 1.245 41.885 40.800 -0.268 0.000 1.156 117 D HN -0.050 7.687 8.370 -1.055 0.000 0.450 118 E N 2.412 122.530 120.200 -0.137 0.000 2.501 118 E HA 0.101 4.519 4.350 0.113 0.000 0.201 118 E C -0.022 176.625 176.600 0.077 0.000 1.016 118 E CA 0.489 56.942 56.400 0.089 0.000 0.920 118 E CB 0.390 30.244 29.700 0.257 0.000 1.023 118 E HN 0.448 8.792 8.360 -0.027 0.000 0.474 119 S N -2.386 113.338 115.700 0.039 0.000 2.486 119 S HA -0.044 4.461 4.470 0.059 0.000 0.220 119 S C -0.407 174.242 174.600 0.082 0.000 1.011 119 S CA 0.365 58.604 58.200 0.066 0.000 0.921 119 S CB 0.585 63.830 63.200 0.074 0.000 0.785 119 S HN -0.078 8.135 8.310 -0.019 0.086 0.517 120 F N 3.536 123.462 119.950 -0.039 0.000 2.541 120 F HA -0.111 4.419 4.527 0.004 0.000 0.378 120 F C -0.805 174.997 175.800 0.003 0.000 1.068 120 F CA 0.608 58.594 58.000 -0.023 0.000 1.199 120 F CB 0.448 39.408 39.000 -0.066 0.000 1.091 120 F HN -0.618 7.780 8.300 0.164 0.000 0.555 121 I N 1.031 121.147 120.570 -0.758 0.000 2.562 121 I HA 0.391 4.348 4.170 -0.356 0.000 0.301 121 I C -1.160 174.350 176.117 -1.012 0.000 1.003 121 I CA -2.764 58.168 61.300 -0.614 0.000 1.127 121 I CB 1.960 39.745 38.000 -0.359 0.000 1.304 121 I HN -0.081 7.657 8.210 -0.786 0.000 0.446 122 T N 0.002 114.268 114.554 -0.479 0.000 2.847 122 T HA 0.256 4.387 4.350 -0.366 0.000 0.279 122 T C -1.084 173.507 174.700 -0.181 0.000 0.984 122 T CA -2.961 58.976 62.100 -0.271 0.000 0.988 122 T CB 0.324 69.180 68.868 -0.021 0.000 1.040 122 T HN -0.247 7.849 8.240 -0.241 0.000 0.528 123 P HA 0.286 4.650 4.420 -0.093 0.000 0.254 123 P C -1.341 175.946 177.300 -0.022 0.000 1.494 123 P CA -0.090 62.972 63.100 -0.064 0.000 0.961 123 P CB 0.358 32.035 31.700 -0.037 0.000 1.493 124 R N -2.492 118.011 120.500 0.004 0.000 2.142 124 R HA 0.090 4.449 4.340 0.032 0.000 0.204 124 R C -0.163 176.189 176.300 0.087 0.000 1.059 124 R CA 0.626 56.752 56.100 0.043 0.000 1.055 124 R CB 0.453 30.788 30.300 0.059 0.000 0.976 124 R HN 0.331 8.485 8.270 -0.004 0.113 0.483 125 H N 0.000 119.052 119.070 -0.031 0.000 2.539 125 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 125 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 125 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 125 H HN 0.000 8.328 8.280 0.080 0.000 0.496