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 3c8i_1_B DATA FIRST_RESID 13 DATA SEQUENCE NYDLVPAMIA EVNPRDMVVM ALVNTNVDPT LPPRWALATR NITAIPGIEG DATA SEQUENCE DTRKVGTRIP AVAVTGQRSV GNQDSWDQIS PMPIAWATPD SSVIARAEST DATA SEQUENCE IPSEQWTTLS KNLNKLDQVR ETKFDLLEL 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 13 N HA 0.000 4.740 4.740 0.000 0.000 0.220 13 N C 0.000 175.339 175.510 -0.284 0.000 1.280 13 N CA 0.000 52.975 53.050 -0.124 0.000 0.885 13 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 14 Y N 1.524 121.822 120.300 -0.005 0.000 2.584 14 Y HA 0.445 4.998 4.550 0.004 0.000 0.358 14 Y C -0.684 175.206 175.900 -0.017 0.000 1.028 14 Y CA -0.925 57.164 58.100 -0.019 0.000 1.148 14 Y CB 0.686 39.136 38.460 -0.016 0.000 1.126 14 Y HN -0.007 8.273 8.280 0.000 0.000 0.658 15 D N 1.110 121.557 120.400 0.078 0.000 2.348 15 D HA 0.331 4.975 4.640 0.007 0.000 0.249 15 D C -0.154 176.168 176.300 0.035 0.000 1.110 15 D CA -0.205 53.826 54.000 0.052 0.000 0.967 15 D CB 1.516 42.335 40.800 0.031 0.000 1.139 15 D HN 0.342 8.712 8.370 0.000 0.000 0.466 16 L N 1.250 122.485 121.223 0.019 0.000 2.380 16 L HA 0.207 4.551 4.340 0.007 0.000 0.273 16 L C 0.150 176.991 176.870 -0.048 0.000 1.138 16 L CA -0.421 54.412 54.840 -0.011 0.000 0.832 16 L CB 1.021 43.076 42.059 -0.008 0.000 1.124 16 L HN 0.129 8.359 8.230 0.000 0.000 0.454 17 V N 1.762 121.623 119.914 -0.089 0.000 2.823 17 V HA 0.673 4.797 4.120 0.007 0.000 0.312 17 V C -2.577 173.341 176.094 -0.294 0.000 1.072 17 V CA -2.382 59.826 62.300 -0.153 0.000 0.937 17 V CB 1.697 33.470 31.823 -0.082 0.000 1.013 17 V HN 0.514 8.704 8.190 0.000 0.000 0.430 18 P HA 0.559 4.979 4.420 0.000 0.000 0.275 18 P C -0.576 176.510 177.300 -0.357 0.000 1.227 18 P CA 0.157 62.746 63.100 -0.852 0.000 0.781 18 P CB 1.581 32.390 31.700 -1.485 0.000 0.906 19 A N 3.389 126.138 122.820 -0.120 0.000 2.527 19 A HA 0.890 5.215 4.320 0.007 0.000 0.293 19 A C -1.001 176.678 177.584 0.159 0.000 1.117 19 A CA -0.827 51.211 52.037 0.002 0.000 0.723 19 A CB 1.861 20.837 19.000 -0.041 0.000 1.313 19 A HN 0.613 8.763 8.150 0.000 0.000 0.411 20 M N 1.106 120.764 119.600 0.096 0.000 2.465 20 M HA 0.500 4.984 4.480 0.007 0.000 0.284 20 M C -1.865 174.463 176.300 0.046 0.000 1.212 20 M CA -0.519 54.844 55.300 0.104 0.000 0.910 20 M CB 1.482 34.160 32.600 0.131 0.000 1.725 20 M HN 0.627 8.917 8.290 0.000 0.000 0.477 21 I N 3.537 124.126 120.570 0.032 0.000 2.517 21 I HA 0.149 4.323 4.170 0.007 0.000 0.285 21 I C 0.832 176.961 176.117 0.021 0.000 1.106 21 I CA 0.123 61.435 61.300 0.021 0.000 1.402 21 I CB 1.060 39.069 38.000 0.015 0.000 1.399 21 I HN 0.895 9.105 8.210 0.000 0.000 0.535 22 A N 5.604 128.436 122.820 0.020 0.000 2.140 22 A HA 0.184 4.508 4.320 0.007 0.000 0.209 22 A C 0.621 178.214 177.584 0.016 0.000 1.181 22 A CA 0.344 52.392 52.037 0.018 0.000 0.824 22 A CB 0.312 19.323 19.000 0.019 0.000 0.879 22 A HN 0.784 8.934 8.150 0.000 0.000 0.480 23 E N -0.819 119.392 120.200 0.018 0.000 2.378 23 E HA 0.501 4.856 4.350 0.007 0.000 0.283 23 E C -2.208 174.403 176.600 0.019 0.000 0.979 23 E CA -0.478 55.933 56.400 0.017 0.000 0.795 23 E CB 2.051 31.761 29.700 0.018 0.000 1.221 23 E HN -0.044 8.316 8.360 0.000 0.000 0.428 24 V N 3.988 123.911 119.914 0.017 0.000 2.588 24 V HA 0.547 4.671 4.120 0.007 0.000 0.304 24 V C -0.482 175.622 176.094 0.017 0.000 1.042 24 V CA -0.808 61.502 62.300 0.018 0.000 0.877 24 V CB 1.806 33.638 31.823 0.015 0.000 0.996 24 V HN 0.635 8.825 8.190 0.000 0.000 0.425 25 N N 4.283 122.994 118.700 0.019 0.000 2.469 25 N HA 0.506 5.250 4.740 0.007 0.000 0.286 25 N C -2.109 173.411 175.510 0.017 0.000 1.275 25 N CA -1.309 51.751 53.050 0.017 0.000 0.790 25 N CB 2.019 40.517 38.487 0.019 0.000 1.446 25 N HN 0.188 8.568 8.380 0.000 0.000 0.501 26 P HA 0.006 4.426 4.420 0.000 0.000 0.215 26 P C 0.868 178.178 177.300 0.016 0.000 1.153 26 P CA 1.436 64.544 63.100 0.014 0.000 0.853 26 P CB 0.437 32.144 31.700 0.011 0.000 0.788 27 R N -1.028 119.482 120.500 0.017 0.000 2.290 27 R HA 0.112 4.457 4.340 0.007 0.000 0.197 27 R C 0.316 176.631 176.300 0.026 0.000 0.913 27 R CA 0.610 56.721 56.100 0.019 0.000 1.040 27 R CB -0.037 30.272 30.300 0.016 0.000 0.992 27 R HN 0.408 8.678 8.270 0.000 0.000 0.500 28 D N -0.144 120.274 120.400 0.030 0.000 2.713 28 D HA 0.136 4.781 4.640 0.007 0.000 0.306 28 D C -0.616 175.707 176.300 0.039 0.000 1.299 28 D CA -0.729 53.295 54.000 0.040 0.000 0.823 28 D CB 0.724 41.551 40.800 0.044 0.000 1.353 28 D HN -0.101 8.269 8.370 0.000 0.000 0.447 29 M N -0.783 118.846 119.600 0.048 0.000 2.644 29 M HA 0.733 5.217 4.480 0.007 0.000 0.304 29 M C -1.578 174.748 176.300 0.044 0.000 1.215 29 M CA -1.033 54.292 55.300 0.042 0.000 0.871 29 M CB 2.415 35.040 32.600 0.041 0.000 1.740 29 M HN 0.130 8.420 8.290 0.000 0.000 0.464 30 V N 2.375 122.310 119.914 0.034 0.000 2.417 30 V HA 0.544 4.669 4.120 0.007 0.000 0.291 30 V C -0.335 175.774 176.094 0.025 0.000 1.024 30 V CA -0.655 61.665 62.300 0.032 0.000 0.861 30 V CB 1.653 33.494 31.823 0.029 0.000 0.985 30 V HN 0.737 8.927 8.190 0.000 0.000 0.436 31 V N 5.791 125.717 119.914 0.019 0.000 2.547 31 V HA 0.539 4.663 4.120 0.007 0.000 0.299 31 V C -0.049 176.049 176.094 0.006 0.000 1.040 31 V CA -0.549 61.755 62.300 0.006 0.000 0.913 31 V CB 1.806 33.618 31.823 -0.019 0.000 0.992 31 V HN 0.895 9.085 8.190 0.000 0.000 0.449 32 M N 3.730 123.334 119.600 0.007 0.000 2.311 32 M HA 0.804 5.289 4.480 0.007 0.000 0.325 32 M C -0.601 175.692 176.300 -0.012 0.000 1.061 32 M CA -0.452 54.850 55.300 0.004 0.000 0.957 32 M CB 1.641 34.247 32.600 0.010 0.000 1.646 32 M HN 0.798 9.088 8.290 0.000 0.000 0.434 33 A N 4.119 126.926 122.820 -0.023 0.000 2.374 33 A HA 0.743 5.067 4.320 0.007 0.000 0.317 33 A C -1.709 175.847 177.584 -0.046 0.000 1.094 33 A CA -0.757 51.248 52.037 -0.052 0.000 0.765 33 A CB 1.473 20.438 19.000 -0.058 0.000 1.268 33 A HN 0.832 8.982 8.150 0.000 0.000 0.438 34 L N 3.078 124.243 121.223 -0.098 0.000 2.255 34 L HA 0.606 4.951 4.340 0.007 0.000 0.289 34 L C -0.230 176.673 176.870 0.055 0.000 1.046 34 L CA -0.061 54.731 54.840 -0.080 0.000 0.816 34 L CB 0.921 42.810 42.059 -0.284 0.000 1.197 34 L HN 0.736 8.966 8.230 0.000 0.000 0.427 35 V N 2.050 122.083 119.914 0.198 0.000 3.001 35 V HA 0.676 4.801 4.120 0.007 0.000 0.314 35 V C -0.556 175.736 176.094 0.330 0.000 1.099 35 V CA -0.938 61.502 62.300 0.232 0.000 0.989 35 V CB 1.915 33.794 31.823 0.093 0.000 1.040 35 V HN 0.772 8.962 8.190 0.000 0.000 0.434 36 N N 1.724 120.520 118.700 0.159 0.000 2.437 36 N HA 0.315 5.060 4.740 0.007 0.000 0.259 36 N C 0.913 176.472 175.510 0.080 0.000 0.983 36 N CA 0.297 53.313 53.050 -0.057 0.000 0.937 36 N CB 1.746 40.091 38.487 -0.237 0.000 1.122 36 N HN 1.032 9.412 8.380 0.000 0.000 0.499 37 T N -0.204 114.399 114.554 0.082 0.000 3.148 37 T HA 0.120 4.474 4.350 0.007 0.000 0.253 37 T C 0.345 175.117 174.700 0.121 0.000 1.134 37 T CA -0.038 62.184 62.100 0.203 0.000 1.051 37 T CB -0.334 68.617 68.868 0.140 0.000 0.959 37 T HN 0.275 8.515 8.240 0.000 0.000 0.525 38 N N 1.629 120.331 118.700 0.003 0.000 2.497 38 N HA 0.183 4.927 4.740 0.007 0.000 0.268 38 N C 1.294 176.739 175.510 -0.108 0.000 1.171 38 N CA -0.188 52.803 53.050 -0.099 0.000 0.948 38 N CB 1.696 40.111 38.487 -0.120 0.000 1.069 38 N HN -0.021 8.359 8.380 0.000 0.000 0.460 39 V N 0.698 120.396 119.914 -0.360 0.000 2.427 39 V HA -0.157 3.967 4.120 0.007 0.000 0.248 39 V C 0.824 176.849 176.094 -0.115 0.000 1.051 39 V CA 1.308 63.359 62.300 -0.416 0.000 1.048 39 V CB -0.356 31.046 31.823 -0.702 0.000 0.666 39 V HN 0.628 8.818 8.190 0.000 0.000 0.456 40 D N 0.920 121.247 120.400 -0.121 0.000 2.339 40 D HA 0.117 4.762 4.640 0.007 0.000 0.241 40 D C -1.513 174.753 176.300 -0.057 0.000 1.183 40 D CA -2.221 51.735 54.000 -0.073 0.000 0.859 40 D CB 1.750 42.499 40.800 -0.084 0.000 1.067 40 D HN 0.190 8.560 8.370 0.000 0.000 0.484 41 P HA -0.048 4.372 4.420 0.000 0.000 0.241 41 P C 1.027 178.295 177.300 -0.052 0.000 1.191 41 P CA 0.564 63.641 63.100 -0.038 0.000 0.771 41 P CB 0.079 31.773 31.700 -0.011 0.000 0.929 42 T N -2.971 111.555 114.554 -0.047 0.000 3.067 42 T HA 0.082 4.437 4.350 0.007 0.000 0.261 42 T C 1.082 175.748 174.700 -0.055 0.000 1.110 42 T CA 0.068 62.142 62.100 -0.043 0.000 1.113 42 T CB -0.666 68.182 68.868 -0.033 0.000 0.917 42 T HN -0.037 8.203 8.240 0.000 0.000 0.499 43 L N 1.575 122.754 121.223 -0.072 0.000 2.472 43 L HA 0.355 4.699 4.340 0.007 0.000 0.260 43 L C -2.105 174.701 176.870 -0.105 0.000 1.209 43 L CA -2.359 52.432 54.840 -0.082 0.000 0.817 43 L CB -0.294 41.710 42.059 -0.091 0.000 1.106 43 L HN -0.017 8.213 8.230 0.000 0.000 0.479 44 P HA 0.059 4.479 4.420 0.000 0.000 0.264 44 P C -2.401 174.766 177.300 -0.222 0.000 1.193 44 P CA -0.669 62.358 63.100 -0.123 0.000 0.763 44 P CB -0.208 31.443 31.700 -0.082 0.000 0.810 45 P HA 0.170 4.590 4.420 0.000 0.000 0.271 45 P C -0.491 176.413 177.300 -0.660 0.000 1.218 45 P CA -0.201 62.498 63.100 -0.669 0.000 0.780 45 P CB 0.763 31.682 31.700 -1.302 0.000 0.901 46 R N 2.665 122.857 120.500 -0.513 0.000 2.278 46 R HA 0.260 4.604 4.340 0.007 0.000 0.322 46 R C -0.731 175.448 176.300 -0.202 0.000 1.058 46 R CA -0.489 55.443 56.100 -0.280 0.000 0.991 46 R CB -0.022 30.195 30.300 -0.137 0.000 1.140 46 R HN 0.453 8.723 8.270 0.000 0.000 0.518 47 W N 3.403 124.711 121.300 0.013 0.000 2.202 47 W HA 0.467 5.131 4.660 0.007 0.000 0.332 47 W C 0.321 176.849 176.519 0.015 0.000 1.263 47 W CA -0.264 57.086 57.345 0.007 0.000 1.223 47 W CB 1.236 30.693 29.460 -0.005 0.000 1.128 47 W HN 0.553 8.733 8.180 0.000 0.000 0.573 48 A N 2.502 125.518 122.820 0.325 0.000 2.594 48 A HA 0.812 5.137 4.320 0.007 0.000 0.291 48 A C -1.755 175.914 177.584 0.141 0.000 1.105 48 A CA -0.949 51.199 52.037 0.186 0.000 0.694 48 A CB 1.116 20.203 19.000 0.146 0.000 1.291 48 A HN 0.586 8.736 8.150 0.000 0.000 0.410 49 L N 0.821 122.098 121.223 0.091 0.000 2.307 49 L HA 0.729 5.074 4.340 0.007 0.000 0.284 49 L C 0.278 177.182 176.870 0.056 0.000 1.023 49 L CA -0.501 54.371 54.840 0.055 0.000 0.810 49 L CB 1.780 43.861 42.059 0.036 0.000 1.231 49 L HN 0.839 9.069 8.230 0.000 0.000 0.423 50 A N 1.825 124.670 122.820 0.042 0.000 2.343 50 A HA 0.793 5.118 4.320 0.007 0.000 0.316 50 A C -0.165 177.435 177.584 0.028 0.000 1.104 50 A CA -0.492 51.570 52.037 0.042 0.000 0.768 50 A CB 1.442 20.462 19.000 0.033 0.000 1.213 50 A HN 0.678 8.828 8.150 0.000 0.000 0.456 51 T N -0.176 114.400 114.554 0.037 0.000 2.940 51 T HA 0.829 5.184 4.350 0.007 0.000 0.288 51 T C -0.323 174.398 174.700 0.036 0.000 1.033 51 T CA -0.826 61.293 62.100 0.031 0.000 1.033 51 T CB 1.625 70.513 68.868 0.033 0.000 1.079 51 T HN 0.852 9.092 8.240 0.000 0.000 0.496 52 R N 1.191 121.711 120.500 0.033 0.000 2.535 52 R HA 0.290 4.635 4.340 0.007 0.000 0.274 52 R C -1.338 174.995 176.300 0.055 0.000 1.090 52 R CA -0.594 55.534 56.100 0.047 0.000 0.930 52 R CB 1.400 31.726 30.300 0.043 0.000 1.223 52 R HN 0.788 9.058 8.270 0.000 0.000 0.441 53 N N 5.020 123.760 118.700 0.067 0.000 2.430 53 N HA 0.279 5.023 4.740 0.007 0.000 0.265 53 N C -0.671 174.900 175.510 0.103 0.000 1.100 53 N CA 0.256 53.349 53.050 0.070 0.000 0.961 53 N CB 1.056 39.579 38.487 0.059 0.000 1.075 53 N HN 0.386 8.766 8.380 0.000 0.000 0.478 54 I N 1.091 121.728 120.570 0.112 0.000 2.498 54 I HA 0.121 4.295 4.170 0.007 0.000 0.290 54 I C 1.167 177.368 176.117 0.139 0.000 1.032 54 I CA -0.434 60.972 61.300 0.177 0.000 1.073 54 I CB 2.258 40.387 38.000 0.215 0.000 1.251 54 I HN 0.413 8.623 8.210 0.000 0.000 0.426 55 T N 3.706 118.341 114.554 0.134 0.000 2.939 55 T HA 0.219 4.574 4.350 0.007 0.000 0.254 55 T C 0.428 175.186 174.700 0.098 0.000 1.041 55 T CA 0.508 62.658 62.100 0.084 0.000 1.142 55 T CB 0.236 69.129 68.868 0.041 0.000 0.874 55 T HN 0.667 8.907 8.240 0.000 0.000 0.452 56 A N 0.766 123.675 122.820 0.147 0.000 2.427 56 A HA 0.743 5.068 4.320 0.007 0.000 0.298 56 A C -1.425 176.348 177.584 0.315 0.000 1.036 56 A CA -0.677 51.452 52.037 0.153 0.000 0.701 56 A CB 1.112 20.154 19.000 0.071 0.000 1.250 56 A HN 0.347 8.497 8.150 0.000 0.000 0.412 57 I N 2.789 123.506 120.570 0.246 0.000 2.468 57 I HA 0.321 4.495 4.170 0.007 0.000 0.285 57 I C -2.539 173.678 176.117 0.166 0.000 1.039 57 I CA -2.155 59.314 61.300 0.281 0.000 1.074 57 I CB 2.441 40.518 38.000 0.128 0.000 1.228 57 I HN 0.361 8.571 8.210 0.000 0.000 0.436 58 P HA 0.037 4.457 4.420 0.000 0.000 0.261 58 P C 0.950 178.292 177.300 0.069 0.000 1.173 58 P CA 1.002 64.165 63.100 0.105 0.000 0.760 58 P CB 0.573 32.341 31.700 0.113 0.000 0.783 59 G N 3.039 111.867 108.800 0.046 0.000 2.299 59 G HA2 -0.213 3.751 3.960 0.007 0.000 0.237 59 G HA3 -0.213 3.751 3.960 0.007 0.000 0.237 59 G C 0.140 175.054 174.900 0.023 0.000 1.027 59 G CA -0.354 44.763 45.100 0.028 0.000 0.619 59 G HN 0.510 8.800 8.290 0.000 0.000 0.513 60 I N 2.478 123.068 120.570 0.033 0.000 2.268 60 I HA 0.507 4.681 4.170 0.007 0.000 0.290 60 I C 0.103 176.237 176.117 0.029 0.000 1.125 60 I CA -0.180 61.136 61.300 0.026 0.000 1.236 60 I CB -0.023 37.995 38.000 0.030 0.000 1.469 60 I HN 0.265 8.475 8.210 0.000 0.000 0.512 61 E N 2.558 122.770 120.200 0.020 0.000 2.343 61 E HA 0.557 4.912 4.350 0.007 0.000 0.278 61 E C 0.516 177.122 176.600 0.010 0.000 0.910 61 E CA -0.465 55.946 56.400 0.018 0.000 0.757 61 E CB 2.694 32.405 29.700 0.018 0.000 1.218 61 E HN 0.584 8.944 8.360 0.000 0.000 0.435 62 G N 3.259 112.064 108.800 0.009 0.000 2.675 62 G HA2 -0.402 3.562 3.960 0.007 0.000 0.312 62 G HA3 -0.402 3.562 3.960 0.007 0.000 0.312 62 G C 0.746 175.647 174.900 0.002 0.000 1.186 62 G CA 0.725 45.828 45.100 0.005 0.000 0.965 62 G HN 0.648 8.938 8.290 0.000 0.000 0.548 63 D N 0.871 121.270 120.400 -0.001 0.000 2.269 63 D HA 0.053 4.698 4.640 0.007 0.000 0.208 63 D C 2.738 179.034 176.300 -0.008 0.000 0.963 63 D CA 2.150 56.147 54.000 -0.005 0.000 0.864 63 D CB -0.292 40.504 40.800 -0.007 0.000 0.936 63 D HN 0.643 9.013 8.370 0.000 0.000 0.505 64 T N -2.753 111.797 114.554 -0.007 0.000 3.060 64 T HA 0.101 4.455 4.350 0.007 0.000 0.249 64 T C 1.307 176.005 174.700 -0.004 0.000 1.079 64 T CA -0.331 61.763 62.100 -0.010 0.000 1.013 64 T CB 0.123 68.984 68.868 -0.012 0.000 0.975 64 T HN -0.118 8.122 8.240 0.000 0.000 0.518 65 R N 1.828 122.330 120.500 0.002 0.000 3.710 65 R HA 0.301 4.645 4.340 0.007 0.000 0.201 65 R C -0.718 175.585 176.300 0.005 0.000 1.641 65 R CA -0.018 56.087 56.100 0.008 0.000 1.390 65 R CB -0.255 30.053 30.300 0.014 0.000 1.341 65 R HN 0.304 8.574 8.270 0.000 0.000 0.728 66 K N 1.017 121.418 120.400 0.001 0.000 2.502 66 K HA 0.243 4.568 4.320 0.007 0.000 0.257 66 K C -0.844 175.756 176.600 0.000 0.000 0.938 66 K CA -0.985 55.301 56.287 -0.001 0.000 0.819 66 K CB 2.728 35.223 32.500 -0.007 0.000 1.333 66 K HN -0.006 8.244 8.250 0.000 0.000 0.434 67 V N 2.005 121.920 119.914 0.002 0.000 2.557 67 V HA 0.085 4.210 4.120 0.007 0.000 0.301 67 V C 1.334 177.427 176.094 -0.001 0.000 1.026 67 V CA 1.954 64.256 62.300 0.004 0.000 1.137 67 V CB 0.236 32.062 31.823 0.005 0.000 0.917 67 V HN 1.175 9.365 8.190 0.000 0.000 0.484 68 G N 3.732 112.534 108.800 0.003 0.000 2.213 68 G HA2 -0.227 3.737 3.960 0.007 0.000 0.226 68 G HA3 -0.227 3.737 3.960 0.007 0.000 0.226 68 G C 0.370 175.259 174.900 -0.018 0.000 0.992 68 G CA -0.010 45.088 45.100 -0.003 0.000 0.632 68 G HN 0.733 9.023 8.290 0.000 0.000 0.511 69 T N 2.813 117.355 114.554 -0.019 0.000 2.871 69 T HA 0.363 4.717 4.350 0.007 0.000 0.296 69 T C 0.900 175.583 174.700 -0.030 0.000 0.998 69 T CA 0.206 62.284 62.100 -0.037 0.000 1.162 69 T CB 0.435 69.289 68.868 -0.024 0.000 0.947 69 T HN 0.422 8.662 8.240 0.000 0.000 0.536 70 R N 2.801 123.244 120.500 -0.095 0.000 2.438 70 R HA 0.345 4.689 4.340 0.007 0.000 0.287 70 R C -0.253 176.053 176.300 0.010 0.000 1.077 70 R CA -0.368 55.673 56.100 -0.099 0.000 1.034 70 R CB 0.462 30.450 30.300 -0.520 0.000 0.993 70 R HN 0.442 8.712 8.270 0.000 0.000 0.459 71 I N 4.815 125.487 120.570 0.169 0.000 2.493 71 I HA 0.254 4.428 4.170 0.007 0.000 0.279 71 I C -2.388 173.844 176.117 0.192 0.000 1.045 71 I CA -3.090 58.274 61.300 0.107 0.000 1.106 71 I CB 1.353 39.360 38.000 0.012 0.000 1.216 71 I HN 0.272 8.482 8.210 0.000 0.000 0.459 72 P HA 0.315 4.735 4.420 0.000 0.000 0.268 72 P C -0.398 176.901 177.300 -0.001 0.000 1.204 72 P CA 0.132 63.325 63.100 0.155 0.000 0.768 72 P CB 1.115 32.905 31.700 0.150 0.000 0.842 73 A N 2.523 125.314 122.820 -0.048 0.000 2.569 73 A HA 0.800 5.125 4.320 0.007 0.000 0.290 73 A C -0.794 176.747 177.584 -0.073 0.000 1.136 73 A CA -0.583 51.393 52.037 -0.101 0.000 0.710 73 A CB 1.520 20.443 19.000 -0.128 0.000 1.303 73 A HN 0.411 8.561 8.150 0.000 0.000 0.413 74 V N -2.609 117.264 119.914 -0.069 0.000 2.962 74 V HA 0.906 5.031 4.120 0.007 0.000 0.313 74 V C 0.034 176.117 176.094 -0.017 0.000 1.099 74 V CA -0.389 61.900 62.300 -0.017 0.000 0.971 74 V CB 1.431 33.276 31.823 0.037 0.000 1.028 74 V HN 2.068 10.258 8.190 0.000 0.000 0.430 75 A N 2.752 125.570 122.820 -0.003 0.000 2.376 75 A HA 0.589 4.913 4.320 0.007 0.000 0.298 75 A C 0.761 178.356 177.584 0.019 0.000 1.271 75 A CA 0.336 52.347 52.037 -0.044 0.000 0.926 75 A CB 0.823 19.758 19.000 -0.108 0.000 1.141 75 A HN 1.601 9.751 8.150 0.000 0.000 0.539 76 V N 3.075 123.008 119.914 0.032 0.000 2.599 76 V HA 0.094 4.218 4.120 0.007 0.000 0.245 76 V C 1.099 177.259 176.094 0.109 0.000 1.046 76 V CA 2.388 64.776 62.300 0.148 0.000 1.065 76 V CB -0.081 31.784 31.823 0.069 0.000 0.703 76 V HN 1.063 9.253 8.190 0.000 0.000 0.464 77 T N -2.956 111.557 114.554 -0.069 0.000 2.821 77 T HA 0.754 5.108 4.350 0.007 0.000 0.306 77 T C -0.366 174.124 174.700 -0.348 0.000 1.313 77 T CA -0.107 61.892 62.100 -0.168 0.000 1.012 77 T CB 1.721 70.544 68.868 -0.075 0.000 1.298 77 T HN 0.562 8.802 8.240 0.000 0.000 0.502 78 G N 0.142 108.642 108.800 -0.500 0.000 2.684 78 G HA2 0.613 4.578 3.960 0.007 0.000 0.290 78 G HA3 0.613 4.578 3.960 0.007 0.000 0.290 78 G C -2.050 172.762 174.900 -0.146 0.000 1.425 78 G CA -0.837 43.943 45.100 -0.534 0.000 0.822 78 G HN 0.676 8.966 8.290 0.000 0.000 0.482 79 Q N 0.312 120.181 119.800 0.114 0.000 2.353 79 Q HA 0.440 4.785 4.340 0.007 0.000 0.268 79 Q C -0.137 176.076 176.000 0.356 0.000 1.045 79 Q CA -0.705 55.220 55.803 0.203 0.000 0.811 79 Q CB 2.733 31.450 28.738 -0.036 0.000 1.305 79 Q HN 0.600 8.870 8.270 0.000 0.000 0.447 80 R N 0.499 121.148 120.500 0.249 0.000 2.594 80 R HA 0.238 4.583 4.340 0.007 0.000 0.272 80 R C 0.431 176.751 176.300 0.034 0.000 1.074 80 R CA 0.000 56.132 56.100 0.053 0.000 1.105 80 R CB 0.490 30.743 30.300 -0.078 0.000 1.008 80 R HN 0.715 8.985 8.270 0.000 0.000 0.472 81 S N 0.770 116.471 115.700 0.001 0.000 2.576 81 S HA 0.023 4.498 4.470 0.007 0.000 0.276 81 S C 1.064 175.670 174.600 0.010 0.000 1.339 81 S CA -0.832 57.387 58.200 0.033 0.000 1.039 81 S CB 1.660 64.874 63.200 0.024 0.000 0.902 81 S HN 0.514 8.824 8.310 0.000 0.000 0.516 82 V N 3.170 123.107 119.914 0.038 0.000 2.283 82 V HA 0.120 4.244 4.120 0.007 0.000 0.243 82 V C 2.038 178.136 176.094 0.007 0.000 1.039 82 V CA 2.435 64.749 62.300 0.024 0.000 1.016 82 V CB -1.387 30.462 31.823 0.043 0.000 0.650 82 V HN 1.031 9.221 8.190 0.000 0.000 0.449 83 G N 0.041 108.848 108.800 0.012 0.000 2.434 83 G HA2 -0.146 3.818 3.960 0.007 0.000 0.214 83 G HA3 -0.146 3.818 3.960 0.007 0.000 0.214 83 G C 0.786 175.677 174.900 -0.015 0.000 1.202 83 G CA 0.466 45.566 45.100 0.001 0.000 0.788 83 G HN 0.563 8.853 8.290 0.000 0.000 0.539 84 N N 0.161 118.850 118.700 -0.019 0.000 2.381 84 N HA 0.304 5.049 4.740 0.007 0.000 0.241 84 N C 0.144 175.615 175.510 -0.064 0.000 1.279 84 N CA 0.186 53.210 53.050 -0.043 0.000 0.896 84 N CB 0.745 39.202 38.487 -0.050 0.000 1.118 84 N HN 0.349 8.729 8.380 0.000 0.000 0.438 85 Q N -0.238 119.510 119.800 -0.086 0.000 2.486 85 Q HA 0.270 4.614 4.340 0.007 0.000 0.274 85 Q C -0.700 175.205 176.000 -0.158 0.000 1.076 85 Q CA -0.533 55.193 55.803 -0.127 0.000 0.872 85 Q CB 1.132 29.804 28.738 -0.110 0.000 1.383 85 Q HN 0.617 8.887 8.270 0.000 0.000 0.478 86 D N -1.110 119.155 120.400 -0.224 0.000 2.653 86 D HA -0.128 4.516 4.640 0.007 0.000 0.184 86 D C -0.871 175.246 176.300 -0.305 0.000 0.993 86 D CA 1.232 55.086 54.000 -0.244 0.000 1.027 86 D CB -1.039 39.666 40.800 -0.158 0.000 1.089 86 D HN 0.316 8.686 8.370 0.000 0.000 0.447 87 S N -0.685 114.833 115.700 -0.303 0.000 2.526 87 S HA 0.556 5.030 4.470 0.007 0.000 0.293 87 S C -0.522 173.897 174.600 -0.302 0.000 1.092 87 S CA -0.838 57.202 58.200 -0.267 0.000 0.980 87 S CB 1.393 64.534 63.200 -0.098 0.000 1.048 87 S HN 0.168 8.478 8.310 0.000 0.000 0.483 88 W N 1.332 122.619 121.300 -0.021 0.000 2.287 88 W HA 0.324 4.988 4.660 0.006 0.000 0.313 88 W C 0.546 177.072 176.519 0.012 0.000 1.267 88 W CA -0.388 56.948 57.345 -0.016 0.000 1.201 88 W CB 0.426 29.873 29.460 -0.021 0.000 1.196 88 W HN 0.628 8.808 8.180 0.000 0.000 0.536 89 D N 0.653 121.207 120.400 0.257 0.000 2.360 89 D HA -0.031 4.613 4.640 0.007 0.000 0.210 89 D C 0.140 176.577 176.300 0.227 0.000 1.047 89 D CA 0.772 54.912 54.000 0.233 0.000 0.854 89 D CB 0.511 41.456 40.800 0.243 0.000 0.936 89 D HN 0.183 8.553 8.370 0.000 0.000 0.514 90 Q N 0.759 120.630 119.800 0.119 0.000 2.309 90 Q HA 0.424 4.769 4.340 0.007 0.000 0.273 90 Q C -1.782 174.212 176.000 -0.011 0.000 1.040 90 Q CA -0.434 55.381 55.803 0.020 0.000 0.834 90 Q CB 1.808 30.408 28.738 -0.230 0.000 1.345 90 Q HN 0.044 8.314 8.270 0.000 0.000 0.414 91 I N 1.800 122.352 120.570 -0.029 0.000 2.571 91 I HA 0.259 4.434 4.170 0.007 0.000 0.289 91 I C -0.527 175.546 176.117 -0.073 0.000 1.115 91 I CA -0.594 60.633 61.300 -0.120 0.000 1.045 91 I CB 2.491 40.419 38.000 -0.120 0.000 1.238 91 I HN 0.405 8.615 8.210 0.000 0.000 0.424 92 S N 7.563 123.209 115.700 -0.090 0.000 2.410 92 S HA 0.393 4.867 4.470 0.007 0.000 0.304 92 S C -2.393 172.181 174.600 -0.044 0.000 1.095 92 S CA -1.162 57.015 58.200 -0.039 0.000 1.089 92 S CB 0.616 63.808 63.200 -0.013 0.000 0.968 92 S HN 0.352 8.662 8.310 0.000 0.000 0.480 93 P HA 0.402 4.822 4.420 0.000 0.000 0.282 93 P C -0.880 176.353 177.300 -0.112 0.000 1.249 93 P CA -0.754 62.302 63.100 -0.073 0.000 0.806 93 P CB 0.842 32.497 31.700 -0.075 0.000 0.984 94 M N 1.058 120.555 119.600 -0.172 0.000 2.457 94 M HA 0.651 5.135 4.480 0.007 0.000 0.300 94 M C -2.974 173.039 176.300 -0.478 0.000 1.141 94 M CA -2.801 52.268 55.300 -0.385 0.000 0.901 94 M CB 2.425 34.933 32.600 -0.155 0.000 1.687 94 M HN -0.050 8.240 8.290 0.000 0.000 0.449 95 P HA 0.126 4.546 4.420 0.000 0.000 0.271 95 P C 0.708 177.765 177.300 -0.405 0.000 1.216 95 P CA -0.219 62.520 63.100 -0.602 0.000 0.771 95 P CB 0.378 31.603 31.700 -0.791 0.000 0.864 96 I N 0.745 121.203 120.570 -0.188 0.000 2.614 96 I HA -0.120 4.054 4.170 0.007 0.000 0.258 96 I C 1.729 177.829 176.117 -0.028 0.000 1.189 96 I CA 1.231 62.484 61.300 -0.078 0.000 1.462 96 I CB -0.736 37.245 38.000 -0.032 0.000 1.092 96 I HN 0.174 8.384 8.210 0.000 0.000 0.442 97 A N 0.900 123.689 122.820 -0.052 0.000 2.131 97 A HA -0.155 4.169 4.320 0.007 0.000 0.220 97 A C 1.806 179.495 177.584 0.175 0.000 1.158 97 A CA 1.230 53.286 52.037 0.032 0.000 0.665 97 A CB -1.011 17.998 19.000 0.016 0.000 0.795 97 A HN 0.756 8.906 8.150 0.000 0.000 0.460 98 W N -0.907 120.389 121.300 -0.008 0.000 2.584 98 W HA 0.262 4.925 4.660 0.005 0.000 0.264 98 W C 2.356 178.862 176.519 -0.023 0.000 1.264 98 W CA 0.229 57.565 57.345 -0.015 0.000 1.306 98 W CB -0.671 28.778 29.460 -0.019 0.000 1.110 98 W HN 0.423 8.603 8.180 0.000 0.000 0.606 99 A N -1.231 121.702 122.820 0.188 0.000 2.063 99 A HA 0.153 4.478 4.320 0.007 0.000 0.211 99 A C 0.791 178.409 177.584 0.056 0.000 1.177 99 A CA 1.246 53.337 52.037 0.089 0.000 0.759 99 A CB -0.075 18.951 19.000 0.044 0.000 0.857 99 A HN -0.019 8.131 8.150 0.000 0.000 0.468 100 T N -0.612 113.977 114.554 0.058 0.000 2.971 100 T HA 0.491 4.846 4.350 0.007 0.000 0.304 100 T C -2.528 172.197 174.700 0.042 0.000 1.038 100 T CA -1.243 60.881 62.100 0.039 0.000 1.007 100 T CB 2.008 70.891 68.868 0.026 0.000 1.055 100 T HN -0.008 8.232 8.240 0.000 0.000 0.451 101 P HA 0.156 4.576 4.420 0.000 0.000 0.245 101 P C 0.019 177.333 177.300 0.024 0.000 1.206 101 P CA 0.138 63.256 63.100 0.031 0.000 0.781 101 P CB 0.053 31.768 31.700 0.024 0.000 0.994 102 D N 0.085 120.497 120.400 0.021 0.000 2.352 102 D HA 0.096 4.741 4.640 0.007 0.000 0.245 102 D C 1.099 177.408 176.300 0.014 0.000 1.224 102 D CA 0.036 54.045 54.000 0.016 0.000 0.879 102 D CB 0.496 41.304 40.800 0.014 0.000 1.057 102 D HN -0.225 8.145 8.370 0.000 0.000 0.491 103 S N 1.948 117.655 115.700 0.011 0.000 2.402 103 S HA -0.218 4.256 4.470 0.007 0.000 0.233 103 S C 1.940 176.544 174.600 0.006 0.000 1.030 103 S CA 1.587 59.791 58.200 0.008 0.000 1.003 103 S CB -0.124 63.078 63.200 0.004 0.000 0.813 103 S HN 0.716 9.026 8.310 0.000 0.000 0.477 104 S N 0.431 116.135 115.700 0.007 0.000 2.425 104 S HA 0.064 4.538 4.470 0.007 0.000 0.225 104 S C 1.857 176.465 174.600 0.012 0.000 1.024 104 S CA 0.760 58.964 58.200 0.007 0.000 0.951 104 S CB -0.511 62.693 63.200 0.006 0.000 0.796 104 S HN 0.317 8.627 8.310 0.000 0.000 0.498 105 V N 1.835 121.757 119.914 0.015 0.000 2.427 105 V HA -0.010 4.115 4.120 0.007 0.000 0.248 105 V C 2.069 178.177 176.094 0.023 0.000 1.051 105 V CA 1.589 63.900 62.300 0.019 0.000 1.048 105 V CB -0.564 31.270 31.823 0.018 0.000 0.666 105 V HN 0.603 8.793 8.190 0.000 0.000 0.456 106 I N 0.474 121.056 120.570 0.020 0.000 2.286 106 I HA -0.108 4.066 4.170 0.007 0.000 0.245 106 I C 2.742 178.874 176.117 0.026 0.000 1.104 106 I CA 1.365 62.679 61.300 0.023 0.000 1.397 106 I CB -0.650 37.359 38.000 0.015 0.000 1.072 106 I HN 0.374 8.584 8.210 0.000 0.000 0.417 107 A N 0.785 123.613 122.820 0.013 0.000 1.902 107 A HA -0.250 4.075 4.320 0.007 0.000 0.217 107 A C 2.341 179.938 177.584 0.020 0.000 1.181 107 A CA 1.859 53.898 52.037 0.005 0.000 0.623 107 A CB -0.543 18.454 19.000 -0.006 0.000 0.818 107 A HN 0.281 8.431 8.150 0.000 0.000 0.443 108 R N -0.035 120.481 120.500 0.027 0.000 2.070 108 R HA -0.067 4.277 4.340 0.007 0.000 0.233 108 R C 2.271 178.606 176.300 0.059 0.000 1.137 108 R CA 1.883 58.004 56.100 0.036 0.000 0.945 108 R CB -0.771 29.547 30.300 0.030 0.000 0.845 108 R HN 0.399 8.669 8.270 0.000 0.000 0.430 109 A N 0.616 123.473 122.820 0.063 0.000 1.903 109 A HA -0.314 4.011 4.320 0.007 0.000 0.219 109 A C 2.145 179.823 177.584 0.157 0.000 1.191 109 A CA 2.102 54.191 52.037 0.087 0.000 0.638 109 A CB -0.836 18.207 19.000 0.072 0.000 0.823 109 A HN 0.663 8.813 8.150 0.000 0.000 0.451 110 E N 0.082 120.385 120.200 0.172 0.000 2.072 110 E HA -0.171 4.184 4.350 0.007 0.000 0.191 110 E C 2.177 178.951 176.600 0.289 0.000 0.985 110 E CA 1.616 58.187 56.400 0.285 0.000 0.801 110 E CB -0.140 29.593 29.700 0.055 0.000 0.750 110 E HN 0.755 9.115 8.360 0.000 0.000 0.452 111 S N -0.510 115.270 115.700 0.134 0.000 2.402 111 S HA -0.096 4.378 4.470 0.007 0.000 0.229 111 S C 2.043 176.728 174.600 0.140 0.000 1.021 111 S CA 1.365 59.632 58.200 0.111 0.000 0.974 111 S CB -0.455 62.773 63.200 0.047 0.000 0.800 111 S HN 0.175 8.485 8.310 0.000 0.000 0.484 112 T N 2.257 116.888 114.554 0.128 0.000 2.867 112 T HA 0.195 4.549 4.350 0.007 0.000 0.268 112 T C 0.729 175.489 174.700 0.100 0.000 1.057 112 T CA 0.592 62.750 62.100 0.097 0.000 1.136 112 T CB -0.522 68.389 68.868 0.071 0.000 0.874 112 T HN 0.402 8.642 8.240 0.000 0.000 0.466 113 I N 2.853 123.509 120.570 0.144 0.000 2.587 113 I HA 0.119 4.294 4.170 0.007 0.000 0.284 113 I C -2.221 173.931 176.117 0.058 0.000 1.134 113 I CA -2.254 59.053 61.300 0.012 0.000 1.410 113 I CB 0.496 38.363 38.000 -0.222 0.000 1.392 113 I HN -0.077 8.133 8.210 0.000 0.000 0.545 114 P HA -0.082 4.338 4.420 0.000 0.000 0.261 114 P C 0.683 178.039 177.300 0.095 0.000 1.165 114 P CA 0.283 63.400 63.100 0.028 0.000 0.759 114 P CB 0.501 32.189 31.700 -0.019 0.000 0.772 115 S N 3.166 118.973 115.700 0.178 0.000 2.387 115 S HA -0.242 4.232 4.470 0.007 0.000 0.230 115 S C 1.455 176.140 174.600 0.141 0.000 1.035 115 S CA 1.327 59.665 58.200 0.231 0.000 1.014 115 S CB -0.767 62.506 63.200 0.123 0.000 0.836 115 S HN 0.616 8.926 8.310 0.000 0.000 0.466 116 E N 1.774 121.998 120.200 0.040 0.000 2.152 116 E HA -0.175 4.179 4.350 0.007 0.000 0.192 116 E C 2.006 178.534 176.600 -0.120 0.000 0.983 116 E CA 0.924 57.310 56.400 -0.023 0.000 0.818 116 E CB -0.593 29.091 29.700 -0.026 0.000 0.758 116 E HN 0.693 9.053 8.360 0.000 0.000 0.467 117 Q N 0.107 119.785 119.800 -0.204 0.000 2.079 117 Q HA -0.101 4.244 4.340 0.007 0.000 0.200 117 Q C 1.973 177.782 176.000 -0.319 0.000 0.974 117 Q CA 1.535 57.095 55.803 -0.405 0.000 0.840 117 Q CB -0.268 28.160 28.738 -0.515 0.000 0.898 117 Q HN 0.375 8.645 8.270 0.000 0.000 0.430 118 W N 0.731 121.952 121.300 -0.133 0.000 2.335 118 W HA -0.236 4.428 4.660 0.007 0.000 0.311 118 W C 2.812 179.271 176.519 -0.099 0.000 1.213 118 W CA 1.656 58.941 57.345 -0.101 0.000 1.274 118 W CB -0.559 28.859 29.460 -0.070 0.000 1.148 118 W HN 0.282 8.462 8.180 0.000 0.000 0.498 119 T N -3.497 111.139 114.554 0.137 0.000 2.777 119 T HA -0.178 4.177 4.350 0.007 0.000 0.266 119 T C 1.591 176.286 174.700 -0.010 0.000 1.040 119 T CA 1.902 64.036 62.100 0.056 0.000 1.141 119 T CB -1.083 67.805 68.868 0.033 0.000 0.868 119 T HN -0.015 8.225 8.240 0.000 0.000 0.444 120 T N 2.372 116.876 114.554 -0.082 0.000 2.665 120 T HA -0.062 4.292 4.350 0.007 0.000 0.268 120 T C 1.775 176.409 174.700 -0.109 0.000 1.035 120 T CA 1.547 63.566 62.100 -0.136 0.000 1.151 120 T CB -0.633 68.063 68.868 -0.287 0.000 0.862 120 T HN 0.258 8.498 8.240 0.000 0.000 0.438 121 L N 1.156 122.313 121.223 -0.111 0.000 2.017 121 L HA -0.034 4.310 4.340 0.007 0.000 0.208 121 L C 2.521 179.395 176.870 0.006 0.000 1.073 121 L CA 1.774 56.578 54.840 -0.060 0.000 0.745 121 L CB -1.034 40.989 42.059 -0.060 0.000 0.894 121 L HN 0.113 8.343 8.230 0.000 0.000 0.432 122 S N -0.354 115.374 115.700 0.047 0.000 2.370 122 S HA -0.242 4.233 4.470 0.007 0.000 0.226 122 S C 1.909 176.518 174.600 0.015 0.000 1.033 122 S CA 1.702 59.928 58.200 0.044 0.000 1.011 122 S CB -0.346 62.885 63.200 0.052 0.000 0.852 122 S HN 0.421 8.731 8.310 0.000 0.000 0.457 123 K N 1.094 121.496 120.400 0.003 0.000 2.442 123 K HA 0.103 4.427 4.320 0.007 0.000 0.198 123 K C 0.986 177.583 176.600 -0.005 0.000 1.042 123 K CA 0.668 56.953 56.287 -0.004 0.000 0.958 123 K CB 0.032 32.525 32.500 -0.011 0.000 0.766 123 K HN 0.224 8.474 8.250 0.000 0.000 0.474 124 N N -0.062 118.634 118.700 -0.007 0.000 2.187 124 N HA 0.086 4.830 4.740 0.007 0.000 0.212 124 N C 1.032 176.544 175.510 0.003 0.000 1.152 124 N CA 0.037 53.084 53.050 -0.004 0.000 0.872 124 N CB 0.605 39.084 38.487 -0.013 0.000 1.025 124 N HN 0.107 8.487 8.380 0.000 0.000 0.514 125 L N 1.533 122.760 121.223 0.007 0.000 2.079 125 L HA -0.217 4.127 4.340 0.007 0.000 0.210 125 L C 1.730 178.607 176.870 0.011 0.000 1.081 125 L CA 1.435 56.282 54.840 0.012 0.000 0.752 125 L CB -0.338 41.731 42.059 0.016 0.000 0.896 125 L HN 0.256 8.486 8.230 0.000 0.000 0.433 126 N N -0.046 118.659 118.700 0.008 0.000 2.520 126 N HA -0.192 4.552 4.740 0.007 0.000 0.185 126 N C 1.200 176.715 175.510 0.009 0.000 1.068 126 N CA 0.893 53.948 53.050 0.008 0.000 0.911 126 N CB -0.399 38.091 38.487 0.006 0.000 0.961 126 N HN 0.267 8.647 8.380 0.000 0.000 0.446 127 K N -0.077 120.328 120.400 0.010 0.000 2.505 127 K HA 0.084 4.409 4.320 0.007 0.000 0.192 127 K C 1.146 177.754 176.600 0.014 0.000 1.025 127 K CA -0.194 56.100 56.287 0.012 0.000 1.086 127 K CB -0.080 32.428 32.500 0.013 0.000 0.840 127 K HN 0.115 8.365 8.250 0.000 0.000 0.514 128 L N 1.996 123.227 121.223 0.014 0.000 2.034 128 L HA -0.284 4.060 4.340 0.007 0.000 0.217 128 L C 1.487 178.367 176.870 0.016 0.000 1.077 128 L CA 2.026 56.875 54.840 0.016 0.000 0.769 128 L CB -0.303 41.766 42.059 0.015 0.000 0.890 128 L HN 0.212 8.442 8.230 0.000 0.000 0.435 129 D N -1.332 119.076 120.400 0.013 0.000 2.149 129 D HA -0.167 4.477 4.640 0.007 0.000 0.201 129 D C 2.129 178.435 176.300 0.010 0.000 0.972 129 D CA 1.175 55.182 54.000 0.011 0.000 0.835 129 D CB -0.020 40.785 40.800 0.009 0.000 0.966 129 D HN 0.576 8.946 8.370 0.000 0.000 0.476 130 Q N 0.501 120.307 119.800 0.010 0.000 2.061 130 Q HA -0.128 4.216 4.340 0.007 0.000 0.204 130 Q C 2.476 178.483 176.000 0.013 0.000 0.984 130 Q CA 1.095 56.904 55.803 0.010 0.000 0.846 130 Q CB -0.046 28.699 28.738 0.012 0.000 0.902 130 Q HN 0.147 8.417 8.270 0.000 0.000 0.421 131 V N 0.942 120.867 119.914 0.018 0.000 2.343 131 V HA -0.261 3.863 4.120 0.007 0.000 0.247 131 V C 2.053 178.161 176.094 0.023 0.000 1.051 131 V CA 1.852 64.167 62.300 0.025 0.000 1.036 131 V CB -0.541 31.300 31.823 0.031 0.000 0.654 131 V HN 0.308 8.498 8.190 0.000 0.000 0.451 132 R N -0.031 120.481 120.500 0.020 0.000 2.285 132 R HA -0.070 4.275 4.340 0.007 0.000 0.213 132 R C 1.916 178.221 176.300 0.008 0.000 1.068 132 R CA 0.614 56.725 56.100 0.019 0.000 1.004 132 R CB -0.128 30.183 30.300 0.020 0.000 0.873 132 R HN 0.533 8.803 8.270 0.000 0.000 0.467 133 E N 0.413 120.615 120.200 0.002 0.000 2.435 133 E HA -0.042 4.312 4.350 0.007 0.000 0.195 133 E C 0.940 177.525 176.600 -0.026 0.000 1.029 133 E CA 0.580 56.974 56.400 -0.010 0.000 0.865 133 E CB 0.027 29.723 29.700 -0.008 0.000 0.833 133 E HN 0.320 8.680 8.360 0.000 0.000 0.510 134 T N -0.775 113.765 114.554 -0.024 0.000 2.849 134 T HA 0.160 4.515 4.350 0.007 0.000 0.284 134 T C 1.156 175.794 174.700 -0.103 0.000 1.004 134 T CA -0.559 61.509 62.100 -0.053 0.000 1.021 134 T CB 1.502 70.360 68.868 -0.017 0.000 1.013 134 T HN 0.064 8.304 8.240 0.000 0.000 0.527 135 K N -0.105 120.153 120.400 -0.238 0.000 2.296 135 K HA 0.027 4.351 4.320 0.007 0.000 0.200 135 K C 0.189 176.547 176.600 -0.403 0.000 1.048 135 K CA 0.886 56.925 56.287 -0.414 0.000 0.966 135 K CB -0.104 31.994 32.500 -0.669 0.000 0.754 135 K HN 0.523 8.773 8.250 0.000 0.000 0.466 136 F N 1.750 121.718 119.950 0.030 0.000 2.764 136 F HA 0.272 4.804 4.527 0.009 0.000 0.310 136 F C -0.729 175.089 175.800 0.031 0.000 1.124 136 F CA -1.382 56.638 58.000 0.033 0.000 1.252 136 F CB 0.191 39.215 39.000 0.041 0.000 1.010 136 F HN -0.032 8.268 8.300 0.000 0.000 0.518 137 D N 1.500 121.989 120.400 0.150 0.000 2.723 137 D HA -0.199 4.445 4.640 0.007 0.000 0.236 137 D C -0.618 175.745 176.300 0.105 0.000 1.138 137 D CA 0.687 54.748 54.000 0.102 0.000 0.676 137 D CB -0.987 39.869 40.800 0.094 0.000 1.069 137 D HN 0.240 8.610 8.370 0.000 0.000 0.430 138 L N 0.497 121.790 121.223 0.116 0.000 2.476 138 L HA 0.585 4.930 4.340 0.007 0.000 0.269 138 L C -1.725 175.199 176.870 0.090 0.000 0.965 138 L CA -0.856 54.052 54.840 0.113 0.000 0.845 138 L CB 1.817 43.970 42.059 0.156 0.000 1.259 138 L HN 0.051 8.281 8.230 0.000 0.000 0.403 139 L N 4.113 125.382 121.223 0.076 0.000 2.372 139 L HA 0.536 4.880 4.340 0.007 0.000 0.274 139 L C -0.378 176.537 176.870 0.075 0.000 0.988 139 L CA -0.021 54.856 54.840 0.062 0.000 0.833 139 L CB 1.675 43.761 42.059 0.046 0.000 1.236 139 L HN 0.635 8.865 8.230 0.000 0.000 0.410 140 E N 4.494 124.739 120.200 0.074 0.000 2.360 140 E HA 0.237 4.591 4.350 0.007 0.000 0.269 140 E C -0.505 176.143 176.600 0.080 0.000 1.022 140 E CA -0.162 56.288 56.400 0.084 0.000 0.887 140 E CB 0.933 30.675 29.700 0.070 0.000 0.990 140 E HN 0.562 8.922 8.360 0.000 0.000 0.426 141 L N 0.000 121.288 121.223 0.108 0.000 2.949 141 L HA 0.000 4.344 4.340 0.007 0.000 0.249 141 L CA 0.000 54.899 54.840 0.098 0.000 0.813 141 L CB 0.000 42.133 42.059 0.123 0.000 0.961 141 L HN 0.000 8.230 8.230 0.000 0.000 0.502