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 1bcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAHKcDIT LQEIIKTLNS LTEQKTLcTE LTVTDIFAAS KDTTEKETFc DATA SEQUENCE RAATVLRQFY SHHEKDTRcL GATAQQFHRH KQLIRFLKRL DRNLWGLAGL DATA SEQUENCE NScPVKEADQ STLENFLERL KTIMREKYSK cSS 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 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 1 E C 0.000 176.572 176.600 -0.046 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 2 A N 0.755 123.540 122.820 -0.059 0.000 2.371 2 A HA 0.085 4.367 4.320 -0.063 0.000 0.257 2 A C -0.317 177.230 177.584 -0.061 0.000 1.089 2 A CA 0.115 52.109 52.037 -0.071 0.000 0.794 2 A CB 0.484 19.418 19.000 -0.109 0.000 1.029 2 A HN -0.137 7.975 8.150 -0.063 0.000 0.488 3 E N 1.503 121.673 120.200 -0.049 0.000 2.870 3 E HA -0.041 4.288 4.350 -0.034 0.000 0.185 3 E C 0.400 176.987 176.600 -0.021 0.000 1.084 3 E CA 0.777 57.158 56.400 -0.031 0.000 1.246 3 E CB 0.201 29.890 29.700 -0.017 0.000 1.382 3 E HN 0.611 8.943 8.360 -0.047 0.000 0.492 4 A N 1.600 124.421 122.820 0.002 0.000 1.862 4 A HA 0.035 4.384 4.320 0.049 0.000 0.211 4 A C 0.026 177.674 177.584 0.107 0.000 1.220 4 A CA 0.968 53.035 52.037 0.050 0.000 0.616 4 A CB 0.481 19.514 19.000 0.055 0.000 0.878 4 A HN 0.192 8.343 8.150 0.001 0.000 0.453 5 H N -2.416 116.638 119.070 -0.027 0.000 2.921 5 H HA 0.106 4.641 4.556 -0.035 0.000 0.287 5 H C -1.334 173.967 175.328 -0.045 0.000 1.434 5 H CA -0.010 56.017 56.048 -0.035 0.000 1.178 5 H CB 1.861 31.604 29.762 -0.032 0.000 1.836 5 H HN -0.457 7.862 8.280 0.064 0.000 0.495 6 K N 0.609 121.054 120.400 0.074 0.000 2.681 6 K HA 0.243 4.558 4.320 -0.008 0.000 0.211 6 K C -0.917 175.693 176.600 0.017 0.000 1.075 6 K CA 0.271 56.563 56.287 0.009 0.000 1.141 6 K CB -0.846 31.620 32.500 -0.056 0.000 0.896 6 K HN 0.429 8.721 8.250 0.071 0.000 0.470 7 c N -1.799 116.837 118.600 0.060 0.000 3.931 7 c HA 0.164 4.664 4.570 -0.117 0.000 0.378 7 c C -1.020 173.050 174.090 -0.033 0.000 1.554 7 c CA 0.916 57.217 56.329 -0.046 0.000 1.926 7 c CB -0.200 42.268 42.510 -0.070 0.000 2.837 7 c HN 0.278 8.506 8.230 0.138 0.085 0.701 8 D N -1.936 118.469 120.400 0.008 0.000 2.259 8 D HA -0.122 4.532 4.640 0.023 0.000 0.216 8 D C 0.782 177.097 176.300 0.025 0.000 0.961 8 D CA 2.280 56.290 54.000 0.018 0.000 0.878 8 D CB 0.463 41.274 40.800 0.017 0.000 1.009 8 D HN -0.275 8.119 8.370 0.040 0.000 0.490 9 I N -1.850 118.729 120.570 0.015 0.000 2.499 9 I HA -0.166 4.011 4.170 0.012 0.000 0.243 9 I C 1.579 177.694 176.117 -0.003 0.000 1.085 9 I CA 3.287 64.591 61.300 0.007 0.000 1.422 9 I CB 0.176 38.176 38.000 0.001 0.000 1.165 9 I HN -0.077 8.144 8.210 0.017 0.000 0.440 10 T N 1.668 116.209 114.554 -0.020 0.000 2.555 10 T HA -0.348 3.975 4.350 -0.044 0.000 0.264 10 T C 1.690 176.370 174.700 -0.032 0.000 1.083 10 T CA 4.688 66.762 62.100 -0.043 0.000 1.179 10 T CB -0.431 68.395 68.868 -0.071 0.000 0.863 10 T HN 0.030 8.258 8.240 -0.020 0.000 0.412 11 L N -1.057 120.143 121.223 -0.038 0.000 2.129 11 L HA -0.305 4.047 4.340 0.020 0.000 0.212 11 L C 1.842 178.841 176.870 0.215 0.000 1.087 11 L CA 3.810 58.682 54.840 0.053 0.000 0.757 11 L CB -0.336 41.619 42.059 -0.173 0.000 0.896 11 L HN 0.088 8.277 8.230 -0.069 0.000 0.434 12 Q N -0.603 119.268 119.800 0.119 0.000 2.030 12 Q HA -0.477 3.933 4.340 0.117 0.000 0.204 12 Q C 2.156 178.174 176.000 0.030 0.000 0.986 12 Q CA 3.497 59.351 55.803 0.086 0.000 0.843 12 Q CB -0.411 28.356 28.738 0.049 0.000 0.904 12 Q HN 0.186 8.388 8.270 0.068 0.109 0.420 13 E N -0.537 119.666 120.200 0.005 0.000 2.204 13 E HA -0.262 4.077 4.350 -0.018 0.000 0.195 13 E C 2.681 179.243 176.600 -0.064 0.000 0.990 13 E CA 2.888 59.270 56.400 -0.029 0.000 0.821 13 E CB -0.385 29.290 29.700 -0.043 0.000 0.750 13 E HN -0.559 7.804 8.360 0.006 0.000 0.477 14 I N -0.027 120.519 120.570 -0.040 0.000 2.546 14 I HA -0.366 3.731 4.170 -0.121 0.000 0.255 14 I C 1.651 177.724 176.117 -0.073 0.000 1.163 14 I CA 4.048 65.312 61.300 -0.061 0.000 1.457 14 I CB 0.155 38.148 38.000 -0.012 0.000 1.092 14 I HN -0.533 7.534 8.210 0.001 0.143 0.434 15 I N 0.206 120.727 120.570 -0.082 0.000 2.233 15 I HA -0.596 3.426 4.170 -0.247 0.000 0.243 15 I C 0.929 176.988 176.117 -0.095 0.000 1.093 15 I CA 4.321 65.512 61.300 -0.182 0.000 1.380 15 I CB -0.060 37.788 38.000 -0.254 0.000 1.067 15 I HN -0.285 7.774 8.210 -0.023 0.137 0.413 16 K N -0.206 120.165 120.400 -0.049 0.000 2.032 16 K HA -0.407 3.917 4.320 0.006 0.000 0.209 16 K C 2.317 178.952 176.600 0.058 0.000 1.048 16 K CA 3.858 60.151 56.287 0.009 0.000 0.927 16 K CB -0.281 32.240 32.500 0.035 0.000 0.712 16 K HN -0.641 7.582 8.250 -0.046 0.000 0.441 17 T N 1.962 116.504 114.554 -0.020 0.000 2.759 17 T HA -0.354 4.120 4.350 0.206 0.000 0.269 17 T C 1.861 176.591 174.700 0.050 0.000 1.042 17 T CA 3.772 65.829 62.100 -0.071 0.000 1.140 17 T CB -0.595 67.995 68.868 -0.464 0.000 0.864 17 T HN -0.479 7.711 8.240 -0.082 0.000 0.455 18 L N 1.006 122.222 121.223 -0.012 0.000 1.990 18 L HA -0.366 3.981 4.340 0.011 0.000 0.213 18 L C 2.426 179.309 176.870 0.022 0.000 1.072 18 L CA 3.363 58.199 54.840 -0.008 0.000 0.755 18 L CB -0.805 41.210 42.059 -0.073 0.000 0.889 18 L HN -0.413 7.663 8.230 -0.053 0.122 0.432 19 N N -1.517 117.193 118.700 0.017 0.000 2.223 19 N HA -0.265 4.472 4.740 -0.005 0.000 0.185 19 N C 2.939 178.489 175.510 0.067 0.000 1.016 19 N CA 2.941 56.004 53.050 0.021 0.000 0.863 19 N CB -0.287 38.205 38.487 0.009 0.000 0.983 19 N HN -0.356 8.024 8.380 0.001 0.000 0.429 20 S N 1.554 117.342 115.700 0.147 0.000 2.423 20 S HA -0.220 4.290 4.470 0.067 0.000 0.231 20 S C 1.255 175.952 174.600 0.161 0.000 1.014 20 S CA 3.662 61.960 58.200 0.164 0.000 0.965 20 S CB -0.114 63.298 63.200 0.353 0.000 0.785 20 S HN -0.523 7.777 8.310 0.183 0.119 0.495 21 L N -0.437 120.901 121.223 0.193 0.000 2.456 21 L HA -0.122 4.355 4.340 0.229 0.000 0.224 21 L C 0.334 177.276 176.870 0.120 0.000 1.148 21 L CA 2.208 57.161 54.840 0.188 0.000 0.825 21 L CB 0.038 42.209 42.059 0.187 0.000 0.937 21 L HN -0.402 7.811 8.230 0.187 0.129 0.450 22 T N -2.244 112.351 114.554 0.068 0.000 3.235 22 T HA -0.005 4.366 4.350 0.035 0.000 0.251 22 T C 0.092 174.810 174.700 0.030 0.000 1.060 22 T CA 0.372 62.492 62.100 0.034 0.000 0.949 22 T CB -0.640 68.231 68.868 0.005 0.000 1.020 22 T HN -0.563 7.540 8.240 0.066 0.177 0.564 23 E N 2.606 122.827 120.200 0.036 0.000 2.076 23 E HA -0.169 4.184 4.350 0.004 0.000 0.190 23 E C 0.714 177.322 176.600 0.014 0.000 0.979 23 E CA 2.465 58.871 56.400 0.011 0.000 0.807 23 E CB 0.083 29.776 29.700 -0.011 0.000 0.761 23 E HN -0.632 7.666 8.360 0.057 0.096 0.454 24 Q N -0.351 119.469 119.800 0.032 0.000 3.122 24 Q HA 0.027 4.372 4.340 0.008 0.000 0.360 24 Q C -1.029 175.000 176.000 0.048 0.000 1.300 24 Q CA -0.974 54.847 55.803 0.029 0.000 0.982 24 Q CB -0.434 28.321 28.738 0.027 0.000 1.534 24 Q HN -0.009 8.295 8.270 0.056 0.000 0.474 25 K N 3.886 124.306 120.400 0.033 0.000 2.765 25 K HA -0.016 4.325 4.320 0.035 0.000 0.246 25 K C -1.178 175.439 176.600 0.028 0.000 1.254 25 K CA -0.062 56.243 56.287 0.030 0.000 1.219 25 K CB -1.343 31.169 32.500 0.020 0.000 1.747 25 K HN -0.358 7.838 8.250 0.023 0.068 0.372 26 T N -1.486 113.089 114.554 0.035 0.000 3.824 26 T HA -0.034 4.334 4.350 0.030 0.000 0.274 26 T C 0.117 174.842 174.700 0.043 0.000 0.906 26 T CA 1.445 63.565 62.100 0.033 0.000 1.170 26 T CB 0.611 69.495 68.868 0.026 0.000 1.047 26 T HN -0.346 7.863 8.240 0.044 0.057 0.421 27 L N 1.498 122.749 121.223 0.047 0.000 2.298 27 L HA 0.152 4.525 4.340 0.055 0.000 0.209 27 L C 1.398 178.324 176.870 0.092 0.000 1.084 27 L CA 2.049 56.925 54.840 0.060 0.000 0.816 27 L CB 0.299 42.391 42.059 0.054 0.000 0.967 27 L HN -0.208 8.046 8.230 0.040 0.000 0.460 28 c N -2.726 115.942 118.600 0.113 0.000 2.551 28 c HA 0.003 4.720 4.570 0.246 0.000 0.277 28 c C 0.968 175.158 174.090 0.165 0.000 1.349 28 c CA 1.351 57.807 56.329 0.211 0.000 1.750 28 c CB -0.537 42.151 42.510 0.297 0.000 2.058 28 c HN 0.322 8.604 8.230 0.086 0.000 0.518 29 T N -1.074 113.532 114.554 0.087 0.000 3.188 29 T HA -0.061 4.288 4.350 -0.001 0.000 0.250 29 T C -0.248 174.480 174.700 0.048 0.000 1.077 29 T CA 0.426 62.549 62.100 0.038 0.000 0.967 29 T CB -0.773 68.110 68.868 0.025 0.000 1.006 29 T HN 0.086 8.374 8.240 0.081 0.000 0.552 30 E N -0.101 120.137 120.200 0.064 0.000 2.435 30 E HA -0.088 4.286 4.350 0.041 0.000 0.195 30 E C 0.266 176.897 176.600 0.052 0.000 1.029 30 E CA 1.185 57.616 56.400 0.051 0.000 0.865 30 E CB -0.731 28.998 29.700 0.049 0.000 0.833 30 E HN -0.304 8.021 8.360 0.082 0.084 0.510 31 L N -0.524 120.742 121.223 0.073 0.000 2.226 31 L HA -0.135 4.238 4.340 0.054 0.000 0.218 31 L C 0.136 177.030 176.870 0.040 0.000 1.162 31 L CA 1.293 56.176 54.840 0.071 0.000 2.417 31 L CB 0.534 42.679 42.059 0.143 0.000 2.139 31 L HN -0.623 7.621 8.230 0.096 0.043 1.037 32 T N -6.103 108.467 114.554 0.027 0.000 2.661 32 T HA 0.120 4.507 4.350 -0.011 -0.044 0.303 32 T C -1.659 172.998 174.700 -0.072 0.000 1.658 32 T CA -0.940 61.151 62.100 -0.016 0.000 0.974 32 T CB 2.652 71.510 68.868 -0.016 0.000 1.857 32 T HN -0.251 8.020 8.240 0.052 0.000 0.475 33 V N -0.735 119.108 119.914 -0.118 0.000 3.088 33 V HA 0.182 4.179 4.120 -0.204 0.000 0.272 33 V C -2.185 173.750 176.094 -0.265 0.000 1.611 33 V CA -0.757 61.403 62.300 -0.233 0.000 0.990 33 V CB 3.500 35.101 31.823 -0.370 0.000 1.234 33 V HN 0.280 8.322 8.190 -0.093 0.092 0.453 34 T N 5.946 120.323 114.554 -0.295 0.000 2.939 34 T HA -0.161 4.290 4.350 -0.182 -0.210 0.319 34 T C 0.243 174.744 174.700 -0.332 0.000 1.082 34 T CA 2.256 64.199 62.100 -0.262 0.000 1.133 34 T CB 0.510 69.230 68.868 -0.246 0.000 1.019 34 T HN 0.196 8.261 8.240 -0.292 0.000 0.548 35 D N 7.400 127.669 120.400 -0.218 0.000 2.522 35 D HA 0.185 4.710 4.640 -0.192 0.000 0.218 35 D C 0.936 177.090 176.300 -0.244 0.000 1.149 35 D CA -1.135 52.756 54.000 -0.181 0.000 0.981 35 D CB -0.943 39.824 40.800 -0.055 0.000 1.041 35 D HN 0.184 8.458 8.370 -0.160 0.000 0.518 36 I N -1.364 118.924 120.570 -0.471 0.000 2.756 36 I HA -0.142 3.857 4.170 -0.286 0.000 0.262 36 I C -0.768 175.113 176.117 -0.393 0.000 1.225 36 I CA 2.125 63.134 61.300 -0.485 0.000 1.472 36 I CB 0.003 37.619 38.000 -0.641 0.000 1.094 36 I HN -0.671 7.169 8.210 -0.616 0.000 0.454 37 F N -1.645 118.354 119.950 0.081 0.000 2.798 37 F HA 0.179 4.735 4.527 0.049 0.000 0.291 37 F C -0.942 174.882 175.800 0.041 0.000 1.174 37 F CA -2.000 56.040 58.000 0.067 0.000 1.392 37 F CB -1.970 37.086 39.000 0.094 0.000 0.966 37 F HN -0.575 7.416 8.300 -0.450 0.039 0.509 38 A N -1.041 121.845 122.820 0.110 0.000 1.973 38 A HA 0.060 4.438 4.320 0.097 0.000 0.210 38 A C -0.568 177.048 177.584 0.054 0.000 1.200 38 A CA 1.052 53.133 52.037 0.073 0.000 0.707 38 A CB 1.025 20.040 19.000 0.024 0.000 0.862 38 A HN -0.636 7.435 8.150 0.026 0.095 0.461 39 A N -0.664 122.179 122.820 0.038 0.000 3.409 39 A HA 0.190 4.531 4.320 0.036 0.000 0.282 39 A C -1.506 176.095 177.584 0.028 0.000 1.064 39 A CA -0.542 51.513 52.037 0.029 0.000 0.889 39 A CB 0.250 19.256 19.000 0.010 0.000 1.251 39 A HN -0.180 7.984 8.150 0.025 0.000 0.538 40 S N 2.328 118.059 115.700 0.052 0.000 2.681 40 S HA 0.111 4.599 4.470 0.031 0.000 0.313 40 S C 0.520 175.141 174.600 0.033 0.000 1.137 40 S CA -0.811 57.418 58.200 0.049 0.000 1.045 40 S CB 0.299 63.553 63.200 0.091 0.000 1.208 40 S HN -0.065 8.288 8.310 0.073 0.000 0.523 41 K N 4.990 125.402 120.400 0.020 0.000 1.977 41 K HA -0.217 4.112 4.320 0.015 0.000 0.218 41 K C -0.647 175.961 176.600 0.015 0.000 1.051 41 K CA 2.173 58.469 56.287 0.015 0.000 0.953 41 K CB 0.265 32.770 32.500 0.009 0.000 0.727 41 K HN 0.172 8.431 8.250 0.015 0.000 0.445 42 D N -3.574 116.833 120.400 0.012 0.000 3.250 42 D HA 0.209 4.856 4.640 0.012 0.000 0.252 42 D C -1.353 174.952 176.300 0.008 0.000 1.342 42 D CA -0.220 53.786 54.000 0.010 0.000 0.807 42 D CB 0.805 41.610 40.800 0.007 0.000 1.449 42 D HN 0.007 8.383 8.370 0.011 0.000 0.610 43 T N 0.351 114.910 114.554 0.009 0.000 2.810 43 T HA 0.077 4.430 4.350 0.004 0.000 0.277 43 T C -0.061 174.634 174.700 -0.008 0.000 0.973 43 T CA -0.770 61.331 62.100 0.003 0.000 0.949 43 T CB 0.868 69.740 68.868 0.006 0.000 1.075 43 T HN -0.392 7.858 8.240 0.016 0.000 0.537 44 T N -0.057 114.487 114.554 -0.018 0.000 2.937 44 T HA 0.206 4.539 4.350 -0.028 0.000 0.283 44 T C 0.915 175.557 174.700 -0.096 0.000 1.012 44 T CA -2.042 60.038 62.100 -0.034 0.000 0.997 44 T CB 2.083 70.944 68.868 -0.011 0.000 1.136 44 T HN -0.174 8.060 8.240 -0.011 0.000 0.551 45 E N 0.685 120.808 120.200 -0.128 0.000 2.152 45 E HA -0.239 3.851 4.350 -0.434 0.000 0.192 45 E C 1.364 177.698 176.600 -0.444 0.000 0.983 45 E CA 3.341 59.538 56.400 -0.338 0.000 0.818 45 E CB -0.489 29.093 29.700 -0.197 0.000 0.758 45 E HN 0.480 8.797 8.360 -0.071 0.000 0.467 46 K N -1.675 118.688 120.400 -0.061 0.000 2.228 46 K HA -0.216 4.376 4.320 0.452 0.000 0.202 46 K C 2.204 178.874 176.600 0.116 0.000 1.051 46 K CA 2.727 59.108 56.287 0.157 0.000 0.960 46 K CB -0.672 31.914 32.500 0.144 0.000 0.743 46 K HN 0.091 8.326 8.250 -0.025 0.000 0.458 47 E N -0.985 119.233 120.200 0.030 0.000 2.152 47 E HA -0.172 4.241 4.350 0.103 0.000 0.192 47 E C 2.004 178.625 176.600 0.035 0.000 0.983 47 E CA 3.196 59.628 56.400 0.053 0.000 0.818 47 E CB -0.323 29.393 29.700 0.027 0.000 0.758 47 E HN 0.246 8.492 8.360 -0.011 0.108 0.467 48 T N 2.434 116.948 114.554 -0.067 0.000 2.904 48 T HA -0.218 4.145 4.350 0.021 0.000 0.267 48 T C 1.812 176.539 174.700 0.046 0.000 1.059 48 T CA 4.526 66.596 62.100 -0.050 0.000 1.137 48 T CB -0.406 68.382 68.868 -0.134 0.000 0.879 48 T HN -0.367 7.678 8.240 -0.148 0.106 0.467 49 F N 1.531 121.587 119.950 0.176 0.000 2.146 49 F HA -0.181 4.476 4.527 0.217 0.000 0.298 49 F C 1.794 177.724 175.800 0.217 0.000 1.096 49 F CA 2.373 60.491 58.000 0.196 0.000 1.275 49 F CB -1.264 37.834 39.000 0.162 0.000 1.008 49 F HN -0.572 7.512 8.300 -0.177 0.109 0.480 50 c N -0.166 118.678 118.600 0.407 0.000 2.446 50 c HA -0.446 4.393 4.570 0.448 0.000 0.277 50 c C 1.738 175.937 174.090 0.181 0.000 1.275 50 c CA 2.913 59.448 56.329 0.344 0.000 1.727 50 c CB -1.488 41.223 42.510 0.336 0.000 2.010 50 c HN -0.282 8.169 8.230 0.368 0.000 0.486 51 R N 0.641 121.224 120.500 0.138 0.000 2.082 51 R HA -0.417 3.935 4.340 0.020 0.000 0.234 51 R C 1.781 178.124 176.300 0.072 0.000 1.136 51 R CA 3.652 59.786 56.100 0.057 0.000 0.935 51 R CB -0.281 30.028 30.300 0.016 0.000 0.842 51 R HN -0.399 7.960 8.270 0.149 0.000 0.430 52 A N -3.147 119.768 122.820 0.157 0.000 2.125 52 A HA -0.119 4.298 4.320 0.162 0.000 0.219 52 A C 1.880 179.602 177.584 0.229 0.000 1.156 52 A CA 2.429 54.611 52.037 0.241 0.000 0.671 52 A CB -0.943 18.314 19.000 0.429 0.000 0.794 52 A HN -0.379 7.884 8.150 0.189 0.000 0.459 53 A N -1.471 121.475 122.820 0.210 0.000 1.970 53 A HA -0.255 4.188 4.320 0.205 0.000 0.216 53 A C 1.775 179.407 177.584 0.080 0.000 1.170 53 A CA 2.638 54.781 52.037 0.177 0.000 0.645 53 A CB -0.694 18.439 19.000 0.222 0.000 0.816 53 A HN -0.246 7.854 8.150 0.220 0.183 0.447 54 T N 1.543 116.113 114.554 0.026 0.000 2.770 54 T HA -0.276 4.047 4.350 -0.044 0.000 0.263 54 T C 1.613 176.325 174.700 0.019 0.000 1.039 54 T CA 4.949 67.037 62.100 -0.019 0.000 1.142 54 T CB -0.250 68.584 68.868 -0.058 0.000 0.868 54 T HN -0.505 7.656 8.240 0.040 0.102 0.435 55 V N 1.177 121.096 119.914 0.009 0.000 2.332 55 V HA -0.392 3.699 4.120 -0.048 0.000 0.248 55 V C 1.927 178.073 176.094 0.087 0.000 1.055 55 V CA 3.688 65.977 62.300 -0.019 0.000 1.038 55 V CB -0.866 30.877 31.823 -0.133 0.000 0.651 55 V HN -0.562 7.631 8.190 0.005 0.000 0.450 56 L N -1.760 119.567 121.223 0.172 0.000 2.201 56 L HA -0.324 4.247 4.340 0.385 0.000 0.212 56 L C 1.637 178.702 176.870 0.325 0.000 1.105 56 L CA 3.005 58.023 54.840 0.298 0.000 0.775 56 L CB -0.423 41.804 42.059 0.281 0.000 0.913 56 L HN -0.409 7.911 8.230 0.159 0.005 0.440 57 R N -0.296 120.351 120.500 0.244 0.000 2.082 57 R HA -0.370 4.439 4.340 0.544 -0.142 0.234 57 R C 2.395 178.851 176.300 0.260 0.000 1.136 57 R CA 3.404 59.705 56.100 0.334 0.000 0.935 57 R CB -0.443 29.960 30.300 0.171 0.000 0.842 57 R HN -0.569 7.661 8.270 0.165 0.139 0.430 58 Q N -2.432 117.449 119.800 0.135 0.000 2.234 58 Q HA -0.266 4.098 4.340 0.040 0.000 0.206 58 Q C 2.300 178.379 176.000 0.132 0.000 0.980 58 Q CA 2.759 58.611 55.803 0.081 0.000 0.869 58 Q CB -0.503 28.262 28.738 0.045 0.000 0.912 58 Q HN -0.536 7.799 8.270 0.108 0.000 0.436 59 F N 0.593 120.519 119.950 -0.040 0.000 2.259 59 F HA -0.205 4.028 4.527 -0.491 0.000 0.298 59 F C -0.005 175.835 175.800 0.065 0.000 1.088 59 F CA 1.328 59.241 58.000 -0.145 0.000 1.358 59 F CB 0.042 38.989 39.000 -0.089 0.000 1.040 59 F HN -0.628 7.699 8.300 0.285 0.144 0.505 60 Y N -4.539 115.707 120.300 -0.091 0.000 2.500 60 Y HA -0.103 4.238 4.550 -0.348 0.000 0.270 60 Y C 0.264 176.136 175.900 -0.048 0.000 1.134 60 Y CA 0.526 58.525 58.100 -0.169 0.000 1.293 60 Y CB 0.466 38.875 38.460 -0.086 0.000 1.063 60 Y HN -0.356 8.010 8.280 0.313 0.103 0.534 61 S N 0.763 116.009 115.700 -0.756 0.000 2.384 61 S HA -0.091 3.795 4.470 -0.973 0.000 0.217 61 S C 1.076 175.536 174.600 -0.233 0.000 1.041 61 S CA 3.814 61.605 58.200 -0.681 0.000 0.948 61 S CB 0.663 63.594 63.200 -0.448 0.000 0.872 61 S HN -0.468 7.449 8.310 -0.398 0.155 0.512 62 H N -0.088 118.933 119.070 -0.081 0.000 2.418 62 H HA -0.010 4.522 4.556 -0.040 0.000 0.300 62 H C 2.546 177.926 175.328 0.087 0.000 1.041 62 H CA 2.875 58.937 56.048 0.024 0.000 1.364 62 H CB 1.144 30.962 29.762 0.093 0.000 1.439 62 H HN -0.787 7.606 8.280 0.188 0.000 0.540 63 H N -0.847 118.295 119.070 0.121 0.000 2.518 63 H HA -0.232 4.432 4.556 0.180 0.000 0.289 63 H C 1.457 176.797 175.328 0.020 0.000 1.051 63 H CA 3.039 59.170 56.048 0.138 0.000 1.280 63 H CB 0.075 30.011 29.762 0.290 0.000 1.380 63 H HN -0.476 8.195 8.280 0.652 0.000 0.566 64 E N -3.049 117.155 120.200 0.006 0.000 2.216 64 E HA -0.164 4.058 4.350 -0.213 0.000 0.192 64 E C 0.369 176.824 176.600 -0.241 0.000 0.988 64 E CA 2.014 58.315 56.400 -0.165 0.000 0.834 64 E CB -0.411 29.209 29.700 -0.134 0.000 0.772 64 E HN 0.291 8.603 8.360 -0.007 0.044 0.479 65 K N -2.193 118.114 120.400 -0.155 0.000 2.414 65 K HA 0.156 4.401 4.320 -0.126 0.000 0.204 65 K C -0.895 175.647 176.600 -0.096 0.000 1.026 65 K CA -0.476 55.728 56.287 -0.137 0.000 1.108 65 K CB 0.686 33.089 32.500 -0.162 0.000 0.855 65 K HN -0.635 7.411 8.250 -0.128 0.128 0.517 66 D N -0.058 120.306 120.400 -0.060 0.000 2.283 66 D HA 0.126 4.749 4.640 -0.029 0.000 0.248 66 D C 1.100 177.405 176.300 0.009 0.000 1.072 66 D CA -0.204 53.781 54.000 -0.025 0.000 0.929 66 D CB 2.080 42.853 40.800 -0.044 0.000 1.182 66 D HN -0.662 7.503 8.370 -0.049 0.176 0.433 67 T N 0.435 114.997 114.554 0.014 0.000 3.014 67 T HA -0.225 4.157 4.350 0.053 0.000 0.263 67 T C 1.309 176.042 174.700 0.055 0.000 1.078 67 T CA 2.821 64.943 62.100 0.038 0.000 1.135 67 T CB -0.003 68.879 68.868 0.023 0.000 0.895 67 T HN 0.175 8.417 8.240 0.003 0.000 0.480 68 R N 0.691 121.211 120.500 0.033 0.000 2.117 68 R HA -0.207 4.155 4.340 0.038 0.000 0.243 68 R C 1.200 177.550 176.300 0.083 0.000 1.143 68 R CA 2.778 58.901 56.100 0.038 0.000 0.968 68 R CB -0.795 29.504 30.300 -0.002 0.000 0.863 68 R HN 0.162 8.438 8.270 0.010 0.000 0.444 69 c N -3.870 114.809 118.600 0.131 0.000 2.533 69 c HA 0.022 4.693 4.570 0.168 0.000 0.272 69 c C 1.607 175.862 174.090 0.274 0.000 1.371 69 c CA -0.469 55.996 56.329 0.227 0.000 1.758 69 c CB -1.181 41.564 42.510 0.391 0.000 1.972 69 c HN -0.039 8.243 8.230 0.107 0.012 0.522 70 L N -0.940 120.438 121.223 0.258 0.000 1.924 70 L HA -0.397 4.216 4.340 0.454 0.000 0.222 70 L C 1.258 178.249 176.870 0.201 0.000 1.081 70 L CA 2.815 57.821 54.840 0.278 0.000 0.780 70 L CB 0.476 42.638 42.059 0.171 0.000 0.891 70 L HN -0.747 7.483 8.230 0.188 0.112 0.434 71 G N -4.710 104.169 108.800 0.131 0.000 2.659 71 G HA2 -0.268 3.739 3.960 0.078 0.000 0.214 71 G HA3 -0.268 3.752 3.960 0.101 0.000 0.214 71 G C -1.946 173.000 174.900 0.078 0.000 1.191 71 G CA -0.619 44.538 45.100 0.096 0.000 1.141 71 G HN -0.765 7.594 8.290 0.114 0.000 0.581 72 A N -0.119 122.745 122.820 0.073 0.000 3.306 72 A HA 0.315 4.666 4.320 0.051 0.000 0.236 72 A C -2.129 175.488 177.584 0.054 0.000 1.182 72 A CA 0.468 52.537 52.037 0.054 0.000 1.024 72 A CB 0.487 19.509 19.000 0.038 0.000 1.384 72 A HN 0.284 8.482 8.150 0.079 0.000 0.751 73 T N -0.201 114.397 114.554 0.073 0.000 2.885 73 T HA 0.178 4.557 4.350 0.049 0.000 0.322 73 T C 0.400 175.155 174.700 0.093 0.000 1.387 73 T CA -0.648 61.494 62.100 0.069 0.000 1.041 73 T CB 1.590 70.501 68.868 0.071 0.000 1.287 73 T HN -0.480 7.816 8.240 0.094 0.000 0.491 74 A N 1.642 124.506 122.820 0.074 0.000 2.016 74 A HA -0.021 4.352 4.320 0.088 0.000 0.217 74 A C 1.812 179.485 177.584 0.147 0.000 1.162 74 A CA 2.080 54.170 52.037 0.089 0.000 0.662 74 A CB 0.007 19.032 19.000 0.042 0.000 0.812 74 A HN 0.418 8.601 8.150 0.054 0.000 0.450 75 Q N -2.430 117.441 119.800 0.118 0.000 2.212 75 Q HA -0.254 4.169 4.340 0.138 0.000 0.199 75 Q C 2.249 178.344 176.000 0.159 0.000 0.950 75 Q CA 2.403 58.282 55.803 0.127 0.000 0.863 75 Q CB -0.151 28.634 28.738 0.077 0.000 0.944 75 Q HN 0.490 8.793 8.270 0.089 0.020 0.465 76 Q N -0.541 119.351 119.800 0.154 0.000 2.291 76 Q HA -0.242 4.159 4.340 0.102 0.000 0.206 76 Q C 1.950 178.087 176.000 0.229 0.000 0.976 76 Q CA 2.934 58.828 55.803 0.152 0.000 0.875 76 Q CB -0.622 28.200 28.738 0.141 0.000 0.927 76 Q HN 0.244 8.596 8.270 0.136 0.000 0.450 77 F N 0.885 120.913 119.950 0.130 0.000 2.098 77 F HA -0.384 4.243 4.527 0.166 0.000 0.294 77 F C 0.960 176.861 175.800 0.169 0.000 1.107 77 F CA 3.115 61.203 58.000 0.145 0.000 1.234 77 F CB 0.173 39.234 39.000 0.103 0.000 1.002 77 F HN -0.674 7.817 8.300 0.372 0.032 0.472 78 H N -0.544 118.562 119.070 0.060 0.000 2.422 78 H HA -0.366 4.090 4.556 -0.168 0.000 0.298 78 H C 2.648 177.918 175.328 -0.096 0.000 1.098 78 H CA 3.828 59.840 56.048 -0.060 0.000 1.315 78 H CB 0.370 30.162 29.762 0.050 0.000 1.382 78 H HN -0.700 7.853 8.280 0.455 0.000 0.523 79 R N -2.848 117.663 120.500 0.017 0.000 2.153 79 R HA -0.237 4.054 4.340 -0.082 0.000 0.218 79 R C 2.098 178.354 176.300 -0.074 0.000 1.072 79 R CA 2.574 58.647 56.100 -0.045 0.000 0.990 79 R CB -0.075 30.225 30.300 -0.001 0.000 0.889 79 R HN -0.518 7.803 8.270 0.112 0.016 0.452 80 H N 1.600 120.572 119.070 -0.162 0.000 2.293 80 H HA -0.167 4.337 4.556 -0.085 0.000 0.300 80 H C 2.253 177.441 175.328 -0.233 0.000 1.082 80 H CA 3.040 58.989 56.048 -0.165 0.000 1.308 80 H CB -0.014 29.648 29.762 -0.166 0.000 1.375 80 H HN -0.445 7.714 8.280 0.019 0.133 0.495 81 K N -2.004 118.278 120.400 -0.195 0.000 2.286 81 K HA -0.378 3.833 4.320 -0.181 0.000 0.203 81 K C 2.476 178.989 176.600 -0.145 0.000 1.045 81 K CA 3.437 59.584 56.287 -0.233 0.000 0.935 81 K CB -0.178 32.089 32.500 -0.389 0.000 0.737 81 K HN -0.598 7.422 8.250 -0.382 0.000 0.460 82 Q N -2.290 117.412 119.800 -0.163 0.000 2.079 82 Q HA -0.267 3.983 4.340 -0.150 0.000 0.200 82 Q C 2.272 178.227 176.000 -0.076 0.000 0.974 82 Q CA 3.087 58.800 55.803 -0.150 0.000 0.840 82 Q CB -0.284 28.339 28.738 -0.193 0.000 0.898 82 Q HN -0.600 7.409 8.270 -0.187 0.148 0.430 83 L N -0.692 120.507 121.223 -0.040 0.000 2.291 83 L HA -0.196 4.177 4.340 0.055 0.000 0.214 83 L C 1.642 178.549 176.870 0.063 0.000 1.120 83 L CA 2.525 57.383 54.840 0.029 0.000 0.799 83 L CB -0.178 41.885 42.059 0.006 0.000 0.925 83 L HN -0.572 7.626 8.230 -0.053 0.000 0.446 84 I N -1.354 119.243 120.570 0.046 0.000 2.500 84 I HA -0.390 3.771 4.170 -0.015 0.000 0.252 84 I C 1.974 178.123 176.117 0.054 0.000 1.142 84 I CA 1.167 62.487 61.300 0.032 0.000 1.451 84 I CB -1.570 36.444 38.000 0.023 0.000 1.093 84 I HN -0.284 7.823 8.210 0.045 0.130 0.430 85 R N -0.523 120.013 120.500 0.059 0.000 2.093 85 R HA -0.286 4.070 4.340 0.027 0.000 0.224 85 R C 2.525 178.919 176.300 0.157 0.000 1.101 85 R CA 3.704 59.847 56.100 0.072 0.000 0.979 85 R CB -0.086 30.252 30.300 0.063 0.000 0.877 85 R HN -0.595 7.699 8.270 0.039 0.000 0.441 86 F N -0.538 119.392 119.950 -0.033 0.000 2.206 86 F HA -0.151 4.363 4.527 -0.022 0.000 0.298 86 F C 1.236 177.034 175.800 -0.003 0.000 1.090 86 F CA 2.232 60.222 58.000 -0.016 0.000 1.323 86 F CB 0.091 39.090 39.000 -0.003 0.000 1.028 86 F HN -0.553 7.923 8.300 0.293 0.000 0.492 87 L N -0.241 121.075 121.223 0.156 0.000 2.044 87 L HA -0.280 4.138 4.340 0.131 0.000 0.205 87 L C 0.963 177.825 176.870 -0.014 0.000 1.075 87 L CA 3.496 58.398 54.840 0.104 0.000 0.747 87 L CB -0.203 41.930 42.059 0.123 0.000 0.903 87 L HN -0.402 7.924 8.230 0.182 0.014 0.435 88 K N -3.276 117.054 120.400 -0.117 0.000 2.209 88 K HA -0.373 3.630 4.320 -0.529 0.000 0.204 88 K C 2.179 178.644 176.600 -0.225 0.000 1.048 88 K CA 2.944 59.005 56.287 -0.378 0.000 0.940 88 K CB -0.810 31.351 32.500 -0.566 0.000 0.729 88 K HN -0.532 7.684 8.250 -0.057 0.000 0.451 89 R N -0.298 120.115 120.500 -0.145 0.000 2.062 89 R HA -0.259 4.008 4.340 -0.122 0.000 0.231 89 R C 1.993 178.219 176.300 -0.124 0.000 1.136 89 R CA 2.813 58.828 56.100 -0.141 0.000 0.948 89 R CB -0.084 30.100 30.300 -0.192 0.000 0.845 89 R HN -0.698 7.389 8.270 -0.108 0.118 0.430 90 L N -1.360 119.790 121.223 -0.122 0.000 2.353 90 L HA -0.242 4.045 4.340 -0.089 0.000 0.220 90 L C 1.045 177.926 176.870 0.019 0.000 1.133 90 L CA 2.169 56.971 54.840 -0.063 0.000 0.798 90 L CB -0.216 41.821 42.059 -0.037 0.000 0.922 90 L HN -0.586 7.561 8.230 -0.139 0.000 0.445 91 D N -1.166 119.239 120.400 0.009 0.000 2.104 91 D HA -0.312 4.396 4.640 0.114 0.000 0.194 91 D C 2.020 178.431 176.300 0.184 0.000 0.994 91 D CA 3.639 57.679 54.000 0.066 0.000 0.830 91 D CB 0.012 40.781 40.800 -0.053 0.000 0.959 91 D HN -0.357 7.819 8.370 -0.050 0.164 0.452 92 R N -2.909 117.669 120.500 0.131 0.000 2.210 92 R HA 0.002 4.649 4.340 0.511 0.000 0.203 92 R C 1.880 178.221 176.300 0.069 0.000 1.010 92 R CA 1.453 57.685 56.100 0.219 0.000 1.008 92 R CB 0.251 30.618 30.300 0.111 0.000 0.923 92 R HN -0.681 7.606 8.270 0.028 0.000 0.469 93 N N -0.988 117.714 118.700 0.004 0.000 2.463 93 N HA -0.204 4.472 4.740 -0.106 0.000 0.181 93 N C 0.886 176.339 175.510 -0.094 0.000 1.078 93 N CA 2.611 55.616 53.050 -0.075 0.000 0.902 93 N CB 0.169 38.599 38.487 -0.096 0.000 0.970 93 N HN -0.652 7.651 8.380 0.003 0.079 0.451 94 L N -1.847 119.380 121.223 0.008 0.000 2.185 94 L HA 0.077 4.287 4.340 -0.218 0.000 0.198 94 L C 0.875 177.808 176.870 0.105 0.000 1.079 94 L CA 2.050 56.889 54.840 -0.002 0.000 0.780 94 L CB 1.269 43.425 42.059 0.162 0.000 0.955 94 L HN -0.451 7.788 8.230 0.095 0.048 0.462 95 W N -2.208 119.119 121.300 0.044 0.000 2.640 95 W HA 0.192 4.940 4.660 0.147 0.000 0.268 95 W C 1.232 177.771 176.519 0.033 0.000 1.263 95 W CA 0.433 57.828 57.345 0.082 0.000 1.344 95 W CB -0.797 28.715 29.460 0.086 0.000 1.093 95 W HN -0.739 7.744 8.180 0.505 0.000 0.603 96 G N 0.043 108.331 108.800 -0.852 0.000 2.485 96 G HA2 -0.406 2.628 3.960 -1.542 0.000 0.221 96 G HA3 -0.406 3.390 3.960 -0.531 -0.155 0.221 96 G C 0.428 174.984 174.900 -0.575 0.000 1.115 96 G CA 2.130 46.670 45.100 -0.934 0.000 0.751 96 G HN -0.413 7.626 8.290 -0.274 0.087 0.567 97 L N -1.592 119.419 121.223 -0.353 0.000 2.298 97 L HA -0.017 4.187 4.340 -0.227 0.000 0.209 97 L C 0.683 177.470 176.870 -0.139 0.000 1.084 97 L CA 1.150 55.853 54.840 -0.228 0.000 0.816 97 L CB 0.273 42.206 42.059 -0.210 0.000 0.967 97 L HN -0.772 7.250 8.230 -0.297 0.030 0.460 98 A N -1.643 121.144 122.820 -0.056 0.000 1.834 98 A HA -0.228 4.190 4.320 0.163 0.000 0.216 98 A C 0.496 178.080 177.584 0.000 0.000 1.203 98 A CA 1.920 54.016 52.037 0.099 0.000 0.621 98 A CB 0.410 19.575 19.000 0.275 0.000 0.841 98 A HN -0.775 7.228 8.150 -0.070 0.106 0.446 99 G N -3.042 105.701 108.800 -0.095 0.000 2.526 99 G HA2 -0.225 3.548 3.960 -0.313 0.000 0.225 99 G HA3 -0.225 3.687 3.960 -0.080 0.000 0.225 99 G C -1.010 173.968 174.900 0.129 0.000 1.120 99 G CA -0.263 44.774 45.100 -0.104 0.000 0.904 99 G HN -0.390 7.802 8.290 -0.163 0.000 0.498 100 L N 0.018 121.478 121.223 0.396 0.000 2.617 100 L HA 0.136 4.635 4.340 0.266 0.000 0.259 100 L C -1.405 175.750 176.870 0.475 0.000 0.995 100 L CA 0.001 55.065 54.840 0.374 0.000 0.899 100 L CB 1.635 43.839 42.059 0.242 0.000 1.181 100 L HN -0.285 8.314 8.230 0.615 0.000 0.437 101 N N 3.104 122.038 118.700 0.391 0.000 2.028 101 N HA -0.231 4.301 4.740 -0.346 0.000 0.194 101 N C -0.108 175.375 175.510 -0.045 0.000 1.050 101 N CA 1.634 54.708 53.050 0.040 0.000 0.848 101 N CB 0.112 38.646 38.487 0.078 0.000 1.038 101 N HN 0.122 8.723 8.380 0.368 0.000 0.423 102 S N -0.573 115.137 115.700 0.018 0.000 2.575 102 S HA -0.094 4.357 4.470 -0.031 0.000 0.295 102 S C -1.368 173.232 174.600 -0.000 0.000 1.267 102 S CA 0.820 59.018 58.200 -0.004 0.000 1.074 102 S CB 0.326 63.535 63.200 0.016 0.000 0.829 102 S HN -0.124 8.220 8.310 0.057 0.000 0.497 103 c N 6.201 124.785 118.600 -0.027 0.000 3.432 103 c HA 0.246 4.819 4.570 0.005 0.000 0.242 103 c C -2.197 171.873 174.090 -0.033 0.000 1.152 103 c CA -2.011 54.307 56.329 -0.018 0.000 1.242 103 c CB 0.775 43.271 42.510 -0.023 0.000 1.802 103 c HN 0.223 8.427 8.230 -0.044 0.000 0.577 104 P HA -0.065 4.332 4.420 -0.039 0.000 0.257 104 P C -1.119 176.154 177.300 -0.045 0.000 1.359 104 P CA -0.295 62.785 63.100 -0.035 0.000 1.239 104 P CB -0.525 31.160 31.700 -0.026 0.000 1.549 105 V N 6.153 126.032 119.914 -0.058 0.000 2.847 105 V HA 0.110 4.182 4.120 -0.080 0.000 0.364 105 V C -1.831 174.211 176.094 -0.087 0.000 1.374 105 V CA -2.066 60.186 62.300 -0.080 0.000 1.542 105 V CB -1.065 30.702 31.823 -0.095 0.000 1.471 105 V HN -0.191 7.964 8.190 -0.058 0.000 0.557 106 K N 1.939 122.297 120.400 -0.070 0.000 3.202 106 K HA 0.278 4.551 4.320 -0.077 0.000 0.206 106 K C -1.140 175.424 176.600 -0.060 0.000 1.142 106 K CA -0.642 55.605 56.287 -0.066 0.000 0.979 106 K CB -0.207 32.261 32.500 -0.053 0.000 0.863 106 K HN -0.749 7.391 8.250 -0.059 0.075 0.479 107 E N -0.771 119.388 120.200 -0.068 0.000 2.908 107 E HA 0.100 4.420 4.350 -0.050 0.000 0.291 107 E C -1.819 174.741 176.600 -0.067 0.000 1.154 107 E CA -0.100 56.266 56.400 -0.057 0.000 0.784 107 E CB 0.049 29.722 29.700 -0.046 0.000 1.500 107 E HN -0.124 8.187 8.360 -0.083 0.000 0.382 108 A N 2.770 125.547 122.820 -0.071 0.000 2.583 108 A HA 0.176 4.459 4.320 -0.061 0.000 0.292 108 A C -1.458 176.086 177.584 -0.067 0.000 1.045 108 A CA -0.439 51.553 52.037 -0.076 0.000 0.672 108 A CB 1.559 20.490 19.000 -0.114 0.000 1.283 108 A HN -0.227 7.883 8.150 -0.066 0.000 0.419 109 D N -0.266 120.101 120.400 -0.055 0.000 2.274 109 D HA -0.086 4.531 4.640 -0.040 0.000 0.256 109 D C -0.456 175.810 176.300 -0.057 0.000 1.274 109 D CA 0.072 54.045 54.000 -0.044 0.000 0.998 109 D CB 0.875 41.658 40.800 -0.029 0.000 1.139 109 D HN 0.118 8.458 8.370 -0.051 0.000 0.540 110 Q N -0.309 119.465 119.800 -0.043 0.000 2.571 110 Q HA 0.037 4.336 4.340 -0.068 0.000 0.222 110 Q C -0.578 175.398 176.000 -0.040 0.000 1.167 110 Q CA -0.524 55.250 55.803 -0.048 0.000 0.966 110 Q CB 0.085 28.803 28.738 -0.033 0.000 1.274 110 Q HN 0.239 8.490 8.270 -0.032 0.000 0.552 111 S N 4.928 120.594 115.700 -0.057 0.000 2.602 111 S HA -0.025 4.444 4.470 -0.003 0.000 0.257 111 S C -0.705 173.887 174.600 -0.014 0.000 1.250 111 S CA -0.042 58.143 58.200 -0.025 0.000 0.986 111 S CB 1.461 64.643 63.200 -0.030 0.000 1.040 111 S HN -0.277 7.980 8.310 -0.089 0.000 0.562 112 T N -4.596 109.974 114.554 0.027 0.000 2.856 112 T HA 0.191 4.548 4.350 0.012 0.000 0.283 112 T C 0.364 175.109 174.700 0.075 0.000 1.008 112 T CA -1.835 60.286 62.100 0.035 0.000 0.997 112 T CB 3.383 72.276 68.868 0.042 0.000 0.992 112 T HN -0.021 8.253 8.240 0.056 0.000 0.454 113 L N 2.889 124.140 121.223 0.046 0.000 2.261 113 L HA -0.258 4.179 4.340 0.161 0.000 0.216 113 L C 1.519 178.457 176.870 0.113 0.000 1.114 113 L CA 2.080 56.967 54.840 0.080 0.000 0.777 113 L CB -0.663 41.371 42.059 -0.043 0.000 0.910 113 L HN 0.842 9.082 8.230 0.017 0.000 0.440 114 E N -0.130 120.117 120.200 0.078 0.000 2.005 114 E HA -0.367 4.005 4.350 0.038 0.000 0.191 114 E C 1.873 178.517 176.600 0.074 0.000 0.987 114 E CA 3.324 59.758 56.400 0.057 0.000 0.814 114 E CB -0.427 29.298 29.700 0.041 0.000 0.772 114 E HN -0.013 8.340 8.360 0.064 0.045 0.453 115 N N -0.345 118.410 118.700 0.092 0.000 2.334 115 N HA -0.314 4.463 4.740 0.062 0.000 0.187 115 N C 2.173 177.788 175.510 0.176 0.000 1.016 115 N CA 2.943 56.055 53.050 0.104 0.000 0.879 115 N CB 0.180 38.731 38.487 0.106 0.000 0.965 115 N HN -0.696 7.733 8.380 0.083 0.000 0.438 116 F N 0.708 120.703 119.950 0.075 0.000 2.234 116 F HA -0.178 4.520 4.527 0.285 0.000 0.296 116 F C 0.906 176.795 175.800 0.149 0.000 1.089 116 F CA 2.334 60.426 58.000 0.154 0.000 1.343 116 F CB 0.290 39.327 39.000 0.062 0.000 1.040 116 F HN -0.320 8.117 8.300 0.294 0.040 0.498 117 L N -1.301 119.806 121.223 -0.193 0.000 2.141 117 L HA -0.473 3.548 4.340 -0.531 0.000 0.209 117 L C 1.750 178.487 176.870 -0.222 0.000 1.094 117 L CA 2.888 57.549 54.840 -0.298 0.000 0.763 117 L CB -0.396 41.600 42.059 -0.103 0.000 0.908 117 L HN -0.483 7.686 8.230 0.046 0.089 0.437 118 E N 0.049 120.173 120.200 -0.126 0.000 2.028 118 E HA -0.293 3.995 4.350 -0.104 0.000 0.191 118 E C 1.891 178.391 176.600 -0.167 0.000 0.988 118 E CA 2.758 59.093 56.400 -0.108 0.000 0.799 118 E CB -0.474 29.195 29.700 -0.052 0.000 0.755 118 E HN -0.227 8.075 8.360 -0.068 0.018 0.447 119 R N -0.995 119.403 120.500 -0.171 0.000 2.237 119 R HA -0.123 4.032 4.340 -0.308 0.000 0.219 119 R C 2.879 178.851 176.300 -0.547 0.000 1.080 119 R CA 2.451 58.347 56.100 -0.339 0.000 0.995 119 R CB -0.369 29.778 30.300 -0.255 0.000 0.875 119 R HN -0.533 7.688 8.270 -0.082 0.000 0.462 120 L N 0.245 121.221 121.223 -0.413 0.000 2.068 120 L HA -0.305 3.865 4.340 -0.282 0.000 0.204 120 L C 1.371 178.097 176.870 -0.240 0.000 1.076 120 L CA 3.037 57.673 54.840 -0.340 0.000 0.753 120 L CB -0.342 41.453 42.059 -0.440 0.000 0.910 120 L HN -0.140 7.688 8.230 -0.376 0.176 0.439 121 K N -0.972 119.297 120.400 -0.218 0.000 1.985 121 K HA -0.376 3.841 4.320 -0.172 0.000 0.210 121 K C 2.430 178.917 176.600 -0.189 0.000 1.047 121 K CA 4.118 60.299 56.287 -0.177 0.000 0.932 121 K CB -0.046 32.372 32.500 -0.137 0.000 0.716 121 K HN -0.562 7.552 8.250 -0.227 0.000 0.439 122 T N 0.521 114.961 114.554 -0.190 0.000 2.653 122 T HA -0.400 3.868 4.350 -0.136 0.000 0.268 122 T C 1.953 176.544 174.700 -0.183 0.000 1.035 122 T CA 3.749 65.746 62.100 -0.172 0.000 1.154 122 T CB -0.619 68.144 68.868 -0.176 0.000 0.862 122 T HN -0.328 7.797 8.240 -0.191 0.000 0.441 123 I N 0.243 120.661 120.570 -0.253 0.000 2.264 123 I HA -0.348 3.714 4.170 -0.180 0.000 0.248 123 I C 1.568 177.648 176.117 -0.062 0.000 1.111 123 I CA 2.744 63.922 61.300 -0.204 0.000 1.382 123 I CB -0.534 37.263 38.000 -0.338 0.000 1.060 123 I HN -0.418 7.592 8.210 -0.334 0.000 0.418 124 M N -2.332 117.193 119.600 -0.124 0.000 2.319 124 M HA -0.278 4.185 4.480 -0.028 0.000 0.265 124 M C 2.725 178.790 176.300 -0.392 0.000 1.068 124 M CA 2.924 58.032 55.300 -0.321 0.000 1.118 124 M CB -0.924 31.349 32.600 -0.545 0.000 1.395 124 M HN -0.645 7.429 8.290 -0.171 0.113 0.435 125 R N -0.784 119.590 120.500 -0.211 0.000 2.100 125 R HA -0.167 4.081 4.340 -0.153 0.000 0.220 125 R C 1.931 178.221 176.300 -0.017 0.000 1.091 125 R CA 3.034 59.060 56.100 -0.124 0.000 0.986 125 R CB -0.066 30.169 30.300 -0.109 0.000 0.888 125 R HN -0.386 7.643 8.270 -0.186 0.129 0.444 126 E N -3.067 117.128 120.200 -0.008 0.000 2.216 126 E HA -0.007 4.353 4.350 0.016 0.000 0.192 126 E C 0.977 177.619 176.600 0.070 0.000 0.973 126 E CA 1.198 57.609 56.400 0.017 0.000 0.851 126 E CB 0.757 30.447 29.700 -0.016 0.000 0.804 126 E HN -0.544 7.791 8.360 -0.041 0.000 0.477 127 K N -0.926 119.550 120.400 0.127 0.000 2.186 127 K HA -0.153 4.221 4.320 0.091 0.000 0.202 127 K C 2.329 179.097 176.600 0.280 0.000 1.052 127 K CA 1.253 57.645 56.287 0.174 0.000 0.965 127 K CB -0.155 32.452 32.500 0.179 0.000 0.746 127 K HN -0.499 7.818 8.250 0.111 0.000 0.457 128 Y N -3.408 116.934 120.300 0.070 0.000 2.574 128 Y HA -0.270 4.346 4.550 0.111 0.000 0.294 128 Y C 0.597 176.510 175.900 0.022 0.000 1.142 128 Y CA 0.707 58.849 58.100 0.069 0.000 1.314 128 Y CB -0.303 38.187 38.460 0.050 0.000 0.991 128 Y HN -0.658 7.952 8.280 0.551 0.000 0.555 129 S N -3.225 112.567 115.700 0.153 0.000 2.699 129 S HA 0.099 4.601 4.470 0.053 0.000 0.251 129 S C -0.058 174.558 174.600 0.025 0.000 1.179 129 S CA 0.318 58.557 58.200 0.065 0.000 1.200 129 S CB -0.769 62.459 63.200 0.048 0.000 0.848 129 S HN -0.414 7.942 8.310 0.167 0.055 0.472 130 K N -0.157 120.250 120.400 0.011 0.000 2.850 130 K HA 0.131 4.438 4.320 -0.022 0.000 0.175 130 K C -1.288 175.289 176.600 -0.038 0.000 1.137 130 K CA 0.410 56.690 56.287 -0.013 0.000 1.125 130 K CB -0.159 32.343 32.500 0.004 0.000 0.766 130 K HN -0.678 7.486 8.250 0.018 0.097 0.438 131 c N -1.078 117.477 118.600 -0.075 0.000 2.504 131 c HA -0.026 4.510 4.570 -0.057 0.000 0.279 131 c C 0.253 174.228 174.090 -0.192 0.000 1.358 131 c CA -0.178 56.087 56.329 -0.107 0.000 1.747 131 c CB -0.243 42.184 42.510 -0.137 0.000 2.037 131 c HN 0.100 8.286 8.230 -0.073 0.000 0.503 132 S N 1.310 116.857 115.700 -0.254 0.000 2.593 132 S HA -0.088 3.994 4.470 -0.646 0.000 0.269 132 S C -1.092 173.426 174.600 -0.137 0.000 1.334 132 S CA 0.636 58.635 58.200 -0.334 0.000 1.015 132 S CB 0.963 64.010 63.200 -0.256 0.000 0.912 132 S HN -0.175 8.020 8.310 -0.192 0.000 0.541 133 S N 0.000 115.655 115.700 -0.075 0.000 2.498 133 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 133 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 133 S CB 0.000 63.208 63.200 0.014 0.000 0.593 133 S HN 0.000 8.262 8.310 -0.079 0.000 0.517