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 1v5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLA AKVELVDIQR EGALRFMVAD DAASGPGGTA QWQKCRLLLR DATA SEQUENCE RAVAGERFRL EFFVPPKASR PKVSIPLSAI IEVRTTMPLE MPEKDNTFVL DATA SEQUENCE KVENGAEYIL ETIDSLQKHS WVADIQGCVD SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 1.252 116.952 115.700 -0.001 0.000 2.615 2 S HA 0.825 5.294 4.470 -0.001 0.000 0.268 2 S C -1.546 173.053 174.600 -0.001 0.000 1.146 2 S CA -0.788 57.412 58.200 -0.001 0.000 0.818 2 S CB 2.370 65.569 63.200 -0.001 0.000 1.111 2 S HN 0.403 8.713 8.310 -0.001 0.000 0.465 3 S N -0.586 115.114 115.700 -0.001 0.000 2.543 3 S HA 0.240 4.709 4.470 -0.001 0.000 0.271 3 S C -0.911 173.688 174.600 -0.001 0.000 1.148 3 S CA 0.478 58.678 58.200 -0.001 0.000 0.914 3 S CB 0.959 64.158 63.200 -0.001 0.000 1.096 3 S HN 0.386 8.695 8.310 -0.002 0.000 0.471 4 G N 3.267 112.067 108.800 -0.001 0.000 3.753 4 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.196 4 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.196 4 G C -1.266 173.634 174.900 -0.001 0.000 1.538 4 G CA -0.135 44.964 45.100 -0.002 0.000 1.040 4 G HN 0.239 8.529 8.290 -0.001 0.000 0.427 5 S N -0.089 115.611 115.700 -0.001 0.000 3.749 5 S HA -0.127 4.343 4.470 -0.000 0.000 0.348 5 S C -0.072 174.528 174.600 -0.001 0.000 1.045 5 S CA 0.104 58.304 58.200 -0.000 0.000 1.051 5 S CB -0.441 62.759 63.200 0.000 0.000 0.898 5 S HN -0.099 8.211 8.310 -0.001 0.000 0.472 6 S N -0.482 115.217 115.700 -0.002 0.000 2.398 6 S HA -0.022 4.447 4.470 -0.002 0.000 0.220 6 S C 1.216 175.814 174.600 -0.002 0.000 1.046 6 S CA 1.266 59.464 58.200 -0.002 0.000 0.953 6 S CB 0.721 63.919 63.200 -0.005 0.000 0.856 6 S HN -0.010 8.298 8.310 -0.002 0.000 0.506 7 G N 1.440 110.239 108.800 -0.003 0.000 2.462 7 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.685 7 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.685 7 G C -1.873 173.024 174.900 -0.004 0.000 1.295 7 G CA -0.705 44.393 45.100 -0.002 0.000 0.941 7 G HN -0.211 8.077 8.290 -0.003 0.000 0.554 8 N N 0.575 119.274 118.700 -0.003 0.000 2.609 8 N HA 0.096 4.833 4.740 -0.005 0.000 0.234 8 N C -0.727 174.781 175.510 -0.004 0.000 1.001 8 N CA -0.533 52.514 53.050 -0.004 0.000 0.926 8 N CB -0.324 38.161 38.487 -0.003 0.000 1.130 8 N HN 0.086 8.464 8.380 -0.002 0.000 0.510 9 L N 4.737 125.956 121.223 -0.006 0.000 2.335 9 L HA 0.217 4.555 4.340 -0.004 0.000 0.268 9 L C -0.809 176.057 176.870 -0.008 0.000 1.037 9 L CA -0.083 54.753 54.840 -0.006 0.000 0.895 9 L CB -1.515 40.540 42.059 -0.007 0.000 1.266 9 L HN 0.376 8.601 8.230 -0.007 0.000 0.439 10 A N 5.344 128.161 122.820 -0.006 0.000 2.311 10 A HA 0.337 4.651 4.320 -0.009 0.000 0.306 10 A C -1.295 176.286 177.584 -0.005 0.000 1.189 10 A CA -0.223 51.810 52.037 -0.007 0.000 0.791 10 A CB 1.121 20.117 19.000 -0.006 0.000 1.172 10 A HN 0.201 8.348 8.150 -0.004 0.000 0.481 11 A N 4.550 127.366 122.820 -0.006 0.000 2.343 11 A HA 0.340 4.659 4.320 -0.002 0.000 0.308 11 A C -0.078 177.504 177.584 -0.004 0.000 1.092 11 A CA 0.181 52.216 52.037 -0.003 0.000 0.751 11 A CB 1.560 20.559 19.000 -0.001 0.000 1.203 11 A HN 0.028 8.173 8.150 -0.008 0.000 0.452 12 K N 1.528 121.926 120.400 -0.003 0.000 2.589 12 K HA -0.003 4.314 4.320 -0.005 0.000 0.204 12 K C 0.085 176.683 176.600 -0.003 0.000 1.029 12 K CA -0.272 56.013 56.287 -0.004 0.000 1.177 12 K CB -0.354 32.144 32.500 -0.004 0.000 0.902 12 K HN 0.223 8.472 8.250 -0.003 0.000 0.501 13 V N 1.414 121.327 119.914 -0.001 0.000 2.678 13 V HA -0.291 3.829 4.120 0.001 0.000 0.304 13 V C -0.420 175.673 176.094 -0.001 0.000 1.086 13 V CA 0.952 63.252 62.300 0.001 0.000 1.246 13 V CB 0.884 32.710 31.823 0.005 0.000 0.861 13 V HN -0.570 7.489 8.190 -0.001 0.130 0.491 14 E N 6.902 127.101 120.200 -0.002 0.000 2.411 14 E HA 0.171 4.519 4.350 -0.004 0.000 0.228 14 E C -1.275 175.323 176.600 -0.003 0.000 1.169 14 E CA -0.378 56.020 56.400 -0.003 0.000 1.421 14 E CB 0.119 29.817 29.700 -0.005 0.000 1.333 14 E HN 0.133 8.492 8.360 -0.002 0.000 0.434 15 L N -1.864 119.359 121.223 -0.000 0.000 2.211 15 L HA 0.189 4.527 4.340 -0.004 0.000 0.259 15 L C -0.922 175.950 176.870 0.003 0.000 1.031 15 L CA -1.281 53.559 54.840 0.000 0.000 0.877 15 L CB 2.163 44.224 42.059 0.004 0.000 1.457 15 L HN -0.709 7.438 8.230 0.001 0.084 0.466 16 V N 0.486 120.402 119.914 0.004 0.000 2.539 16 V HA 0.136 4.258 4.120 0.004 0.000 0.292 16 V C -0.023 176.088 176.094 0.028 0.000 1.045 16 V CA -0.865 61.440 62.300 0.008 0.000 0.945 16 V CB 1.826 33.649 31.823 -0.000 0.000 0.993 16 V HN 0.107 8.298 8.190 0.001 0.000 0.464 17 D N 7.033 127.448 120.400 0.026 0.000 2.092 17 D HA -0.257 4.408 4.640 0.043 0.000 0.193 17 D C 0.234 176.601 176.300 0.112 0.000 0.994 17 D CA 2.330 56.355 54.000 0.042 0.000 0.828 17 D CB -0.109 40.692 40.800 0.001 0.000 0.963 17 D HN 0.170 8.547 8.370 0.012 0.000 0.450 18 I N 0.517 121.134 120.570 0.077 0.000 2.664 18 I HA -0.259 4.144 4.170 0.149 -0.144 0.284 18 I C 0.690 176.831 176.117 0.040 0.000 1.154 18 I CA 0.619 61.969 61.300 0.084 0.000 1.402 18 I CB -0.646 37.376 38.000 0.038 0.000 1.395 18 I HN -0.413 7.824 8.210 0.045 0.000 0.545 19 Q N 7.674 127.496 119.800 0.036 0.000 2.049 19 Q HA -0.158 4.141 4.340 -0.067 0.000 0.198 19 Q C 0.463 176.330 176.000 -0.222 0.000 0.971 19 Q CA 1.954 57.693 55.803 -0.107 0.000 0.833 19 Q CB 1.177 29.767 28.738 -0.247 0.000 0.896 19 Q HN 0.131 8.480 8.270 0.132 0.000 0.434 20 R N -3.848 116.474 120.500 -0.296 0.000 2.634 20 R HA 0.229 4.372 4.340 -0.327 0.000 0.263 20 R C -2.989 173.082 176.300 -0.382 0.000 1.060 20 R CA 0.104 55.921 56.100 -0.473 0.000 0.898 20 R CB 3.197 32.949 30.300 -0.912 0.000 1.253 20 R HN -0.717 7.424 8.270 -0.215 0.000 0.461 21 E N 3.659 123.743 120.200 -0.194 0.000 2.321 21 E HA 0.918 5.639 4.350 0.289 -0.198 0.278 21 E C -1.756 174.964 176.600 0.200 0.000 0.902 21 E CA -1.429 55.031 56.400 0.100 0.000 0.758 21 E CB 3.418 33.160 29.700 0.069 0.000 1.213 21 E HN 0.257 8.492 8.360 -0.209 0.000 0.426 22 G N 1.677 110.719 108.800 0.404 0.000 2.623 22 G HA2 0.160 4.227 3.960 0.178 0.000 0.290 22 G HA3 0.160 4.362 3.960 0.404 0.000 0.290 22 G C -3.071 171.949 174.900 0.198 0.000 1.437 22 G CA 0.351 45.632 45.100 0.302 0.000 0.798 22 G HN 0.482 9.083 8.290 0.520 0.000 0.488 23 A N 0.721 123.610 122.820 0.114 0.000 2.273 23 A HA 0.601 5.052 4.320 0.051 -0.100 0.320 23 A C -0.952 176.650 177.584 0.030 0.000 1.358 23 A CA -1.044 51.027 52.037 0.058 0.000 0.910 23 A CB -0.059 18.965 19.000 0.040 0.000 1.159 23 A HN 0.223 8.440 8.150 0.111 0.000 0.526 24 L N -1.029 120.192 121.223 -0.004 0.000 2.322 24 L HA 0.427 4.741 4.340 -0.044 0.000 0.252 24 L C -1.319 175.563 176.870 0.021 0.000 1.055 24 L CA -2.188 52.627 54.840 -0.041 0.000 0.849 24 L CB 2.728 44.715 42.059 -0.120 0.000 1.446 24 L HN -0.331 7.891 8.230 -0.014 0.000 0.416 25 R N -2.484 118.018 120.500 0.003 0.000 2.459 25 R HA 0.805 5.518 4.340 0.292 -0.198 0.281 25 R C -0.618 175.935 176.300 0.423 0.000 1.050 25 R CA -0.455 55.765 56.100 0.199 0.000 1.055 25 R CB 1.528 31.872 30.300 0.073 0.000 1.045 25 R HN -0.167 8.028 8.270 -0.125 0.000 0.495 26 F N -1.669 118.471 119.950 0.316 0.000 2.599 26 F HA 1.065 5.980 4.527 0.357 -0.174 0.311 26 F C -2.368 173.559 175.800 0.211 0.000 1.076 26 F CA -2.828 55.361 58.000 0.314 0.000 0.937 26 F CB 4.484 43.678 39.000 0.324 0.000 1.282 26 F HN 0.414 9.185 8.300 0.784 0.000 0.460 27 M N -2.313 117.074 119.600 -0.355 0.000 2.520 27 M HA 0.418 4.344 4.480 -0.922 0.000 0.280 27 M C -2.879 173.127 176.300 -0.489 0.000 1.232 27 M CA -0.491 54.424 55.300 -0.641 0.000 0.892 27 M CB 4.423 36.611 32.600 -0.688 0.000 1.728 27 M HN 0.485 8.769 8.290 -0.009 0.000 0.475 28 V N 1.927 121.522 119.914 -0.532 0.000 2.435 28 V HA 0.551 4.538 4.120 -0.558 -0.202 0.290 28 V C 0.274 176.134 176.094 -0.390 0.000 1.030 28 V CA -1.842 60.146 62.300 -0.521 0.000 0.881 28 V CB 1.715 33.182 31.823 -0.594 0.000 0.983 28 V HN 0.178 8.036 8.190 -0.553 0.000 0.445 29 A N 8.459 131.080 122.820 -0.331 0.000 2.489 29 A HA -0.153 4.019 4.320 -0.247 0.000 0.289 29 A C -1.059 176.397 177.584 -0.213 0.000 1.216 29 A CA 0.889 52.780 52.037 -0.244 0.000 0.883 29 A CB -0.758 18.132 19.000 -0.183 0.000 1.110 29 A HN 0.157 8.099 8.150 -0.347 0.000 0.523 30 D N 2.379 122.661 120.400 -0.197 0.000 2.692 30 D HA 0.079 4.638 4.640 -0.136 0.000 0.290 30 D C -1.110 175.109 176.300 -0.135 0.000 1.281 30 D CA -0.174 53.732 54.000 -0.157 0.000 0.804 30 D CB 2.804 43.505 40.800 -0.165 0.000 1.331 30 D HN -0.224 8.020 8.370 -0.210 0.000 0.432 31 D N -0.027 120.308 120.400 -0.108 0.000 2.106 31 D HA -0.218 4.370 4.640 -0.087 0.000 0.191 31 D C -0.301 175.939 176.300 -0.099 0.000 0.997 31 D CA 1.587 55.533 54.000 -0.091 0.000 0.834 31 D CB 0.111 40.868 40.800 -0.073 0.000 0.956 31 D HN 0.164 8.473 8.370 -0.100 0.000 0.448 32 A N -1.810 120.948 122.820 -0.104 0.000 2.798 32 A HA -0.361 3.898 4.320 -0.102 0.000 0.282 32 A C 0.273 177.807 177.584 -0.083 0.000 1.464 32 A CA 1.118 53.091 52.037 -0.106 0.000 0.844 32 A CB -1.701 17.217 19.000 -0.137 0.000 1.006 32 A HN -0.203 8.038 8.150 -0.103 -0.153 0.577 33 A N -1.654 121.124 122.820 -0.069 0.000 2.728 33 A HA -0.067 4.219 4.320 -0.057 0.000 0.258 33 A C -0.052 177.504 177.584 -0.047 0.000 1.454 33 A CA -0.355 51.648 52.037 -0.056 0.000 1.146 33 A CB -1.366 17.605 19.000 -0.049 0.000 0.985 33 A HN 0.280 8.347 8.150 -0.070 0.041 0.603 34 S N -0.323 115.348 115.700 -0.049 0.000 2.815 34 S HA -0.014 4.435 4.470 -0.035 0.000 0.254 34 S C -0.050 174.531 174.600 -0.033 0.000 1.197 34 S CA -0.607 57.570 58.200 -0.039 0.000 1.216 34 S CB -0.567 62.609 63.200 -0.040 0.000 0.871 34 S HN -0.334 7.822 8.310 -0.058 0.119 0.473 35 G N 0.963 109.744 108.800 -0.032 0.000 2.332 35 G HA2 -0.064 3.882 3.960 -0.023 0.000 0.265 35 G HA3 -0.064 3.881 3.960 -0.025 0.000 0.265 35 G C -2.031 172.852 174.900 -0.028 0.000 1.329 35 G CA -0.322 44.762 45.100 -0.027 0.000 0.949 35 G HN -0.705 7.458 8.290 -0.035 0.106 0.476 36 P HA 0.009 4.415 4.420 -0.023 0.000 0.216 36 P C -0.164 177.119 177.300 -0.029 0.000 1.153 36 P CA 0.400 63.486 63.100 -0.023 0.000 0.844 36 P CB 0.399 32.088 31.700 -0.018 0.000 0.787 37 G N -1.450 107.332 108.800 -0.031 0.000 2.690 37 G HA2 -0.274 3.660 3.960 -0.044 0.000 0.686 37 G HA3 -0.274 3.660 3.960 -0.043 0.000 0.686 37 G C -1.101 173.780 174.900 -0.031 0.000 1.277 37 G CA -1.047 44.030 45.100 -0.038 0.000 0.799 37 G HN -0.375 7.898 8.290 -0.028 0.000 0.613 38 G N 0.430 109.210 108.800 -0.033 0.000 2.911 38 G HA2 -0.176 3.770 3.960 -0.022 0.000 0.103 38 G HA3 -0.176 3.774 3.960 -0.016 0.000 0.103 38 G C -0.775 174.114 174.900 -0.017 0.000 2.154 38 G CA -0.218 44.869 45.100 -0.022 0.000 1.076 38 G HN 0.059 8.323 8.290 -0.044 0.000 0.296 39 T N 3.092 117.641 114.554 -0.009 0.000 2.923 39 T HA -0.191 4.170 4.350 0.017 0.000 0.309 39 T C -0.375 174.324 174.700 -0.001 0.000 1.059 39 T CA 0.052 62.156 62.100 0.006 0.000 1.133 39 T CB 0.779 69.653 68.868 0.011 0.000 1.053 39 T HN -0.380 7.854 8.240 -0.010 0.000 0.530 40 A N 4.761 127.605 122.820 0.040 0.000 2.526 40 A HA -0.186 4.127 4.320 -0.011 0.000 0.267 40 A C 0.760 178.334 177.584 -0.017 0.000 1.095 40 A CA 0.398 52.466 52.037 0.052 0.000 0.775 40 A CB 0.204 19.356 19.000 0.254 0.000 1.036 40 A HN 0.097 8.284 8.150 0.061 0.000 0.510 41 Q N 0.941 120.633 119.800 -0.180 0.000 2.290 41 Q HA -0.327 3.918 4.340 -0.159 0.000 0.211 41 Q C 0.430 176.312 176.000 -0.196 0.000 0.991 41 Q CA 1.697 57.357 55.803 -0.240 0.000 0.893 41 Q CB 0.147 28.661 28.738 -0.374 0.000 0.913 41 Q HN 0.340 8.483 8.270 -0.211 0.000 0.428 42 W N -2.814 118.433 121.300 -0.088 0.000 2.550 42 W HA -0.336 4.262 4.660 -0.103 0.000 0.339 42 W C -0.283 176.214 176.519 -0.037 0.000 1.174 42 W CA 0.073 57.375 57.345 -0.071 0.000 1.243 42 W CB -0.371 29.064 29.460 -0.040 0.000 1.172 42 W HN -0.318 7.625 8.180 -0.311 0.050 0.566 43 Q N 4.202 124.154 119.800 0.254 0.000 2.342 43 Q HA 0.333 4.788 4.340 0.192 0.000 0.267 43 Q C -0.352 175.870 176.000 0.369 0.000 1.038 43 Q CA -1.628 54.323 55.803 0.247 0.000 0.832 43 Q CB 3.905 32.749 28.738 0.177 0.000 1.323 43 Q HN -0.191 8.239 8.270 0.265 0.000 0.448 44 K N 2.156 122.715 120.400 0.265 0.000 2.379 44 K HA 0.252 4.686 4.320 0.191 0.000 0.284 44 K C -0.999 175.738 176.600 0.228 0.000 1.044 44 K CA -0.393 56.020 56.287 0.210 0.000 0.974 44 K CB -0.579 32.001 32.500 0.133 0.000 0.962 44 K HN 0.492 8.870 8.250 0.214 0.000 0.474 45 C N -0.098 119.306 119.300 0.173 0.000 3.311 45 C HA 0.875 5.582 4.460 0.099 -0.188 0.325 45 C C -2.260 172.759 174.990 0.050 0.000 1.352 45 C CA -2.511 56.556 59.018 0.081 0.000 1.308 45 C CB 4.202 31.872 27.740 -0.117 0.000 1.619 45 C HN 0.055 8.379 8.230 0.157 0.000 0.469 46 R N 1.005 121.551 120.500 0.076 0.000 2.393 46 R HA 0.282 4.748 4.340 0.048 -0.097 0.315 46 R C -2.017 174.326 176.300 0.072 0.000 0.952 46 R CA -1.218 54.936 56.100 0.090 0.000 0.842 46 R CB 2.730 33.089 30.300 0.097 0.000 1.163 46 R HN 0.042 8.390 8.270 0.130 0.000 0.450 47 L N 7.417 128.616 121.223 -0.040 0.000 2.260 47 L HA 0.495 4.780 4.340 -0.400 -0.185 0.289 47 L C -2.379 174.641 176.870 0.251 0.000 1.057 47 L CA -0.741 53.992 54.840 -0.178 0.000 0.811 47 L CB 1.920 43.554 42.059 -0.708 0.000 1.184 47 L HN 0.819 9.042 8.230 -0.012 0.000 0.429 48 L N 7.943 129.291 121.223 0.208 0.000 2.342 48 L HA 0.446 4.966 4.340 0.301 0.000 0.276 48 L C -2.700 174.308 176.870 0.229 0.000 0.997 48 L CA -0.957 54.051 54.840 0.281 0.000 0.838 48 L CB 2.647 44.912 42.059 0.344 0.000 1.224 48 L HN -0.131 8.109 8.230 0.017 0.000 0.416 49 L N 8.497 129.853 121.223 0.222 0.000 2.264 49 L HA 0.336 4.792 4.340 0.192 0.000 0.287 49 L C -2.314 174.676 176.870 0.201 0.000 1.039 49 L CA -1.077 53.861 54.840 0.164 0.000 0.829 49 L CB 0.720 42.790 42.059 0.019 0.000 1.211 49 L HN 0.872 9.217 8.230 0.191 0.000 0.427 50 R N 3.524 124.214 120.500 0.316 0.000 2.725 50 R HA 0.515 5.075 4.340 0.367 0.000 0.277 50 R C -2.014 174.444 176.300 0.262 0.000 0.987 50 R CA -2.360 53.928 56.100 0.314 0.000 0.901 50 R CB 3.729 34.116 30.300 0.145 0.000 1.207 50 R HN -0.551 7.898 8.270 0.299 0.000 0.463 51 R N 2.238 122.586 120.500 -0.254 0.000 2.590 51 R HA 0.018 3.157 4.340 -2.178 -0.105 0.274 51 R C -0.705 175.346 176.300 -0.415 0.000 1.061 51 R CA 0.460 55.910 56.100 -1.083 0.000 1.081 51 R CB 0.300 29.977 30.300 -1.038 0.000 0.984 51 R HN 0.316 8.553 8.270 -0.056 0.000 0.448 52 A N 3.260 125.865 122.820 -0.358 0.000 2.269 52 A HA 0.323 4.580 4.320 -0.105 0.000 0.319 52 A C -1.725 175.773 177.584 -0.143 0.000 1.110 52 A CA -1.228 50.716 52.037 -0.155 0.000 0.847 52 A CB 1.436 20.392 19.000 -0.074 0.000 1.161 52 A HN 0.564 8.339 8.150 -0.495 0.078 0.497 53 V N -4.016 115.848 119.914 -0.083 0.000 3.019 53 V HA 0.200 4.271 4.120 -0.081 0.000 0.317 53 V C -0.397 175.671 176.094 -0.043 0.000 1.094 53 V CA -1.210 61.051 62.300 -0.066 0.000 1.000 53 V CB 2.056 33.849 31.823 -0.051 0.000 1.060 53 V HN -0.142 8.011 8.190 -0.060 0.000 0.443 54 A N 0.431 123.229 122.820 -0.036 0.000 3.002 54 A HA -0.179 4.128 4.320 -0.021 0.000 0.272 54 A C 0.629 178.201 177.584 -0.021 0.000 1.421 54 A CA 0.442 52.465 52.037 -0.023 0.000 0.766 54 A CB -1.561 17.429 19.000 -0.017 0.000 1.034 54 A HN 0.633 8.759 8.150 -0.040 0.000 0.541 55 G N -2.058 106.726 108.800 -0.026 0.000 4.244 55 G HA2 -0.379 3.570 3.960 -0.018 0.000 0.222 55 G HA3 -0.379 3.574 3.960 -0.012 0.000 0.222 55 G C -0.672 174.214 174.900 -0.023 0.000 1.665 55 G CA -0.306 44.782 45.100 -0.019 0.000 1.315 55 G HN 0.107 8.377 8.290 -0.034 0.000 0.637 56 E N 3.429 123.618 120.200 -0.017 0.000 2.829 56 E HA -0.261 4.093 4.350 0.007 0.000 0.264 56 E C 0.476 177.051 176.600 -0.042 0.000 0.922 56 E CA 0.458 56.852 56.400 -0.011 0.000 0.960 56 E CB 0.597 30.295 29.700 -0.004 0.000 0.918 56 E HN -0.015 8.338 8.360 -0.013 0.000 0.497 57 R N 2.894 123.388 120.500 -0.011 0.000 2.055 57 R HA -0.154 4.113 4.340 -0.121 0.000 0.226 57 R C 0.054 176.226 176.300 -0.214 0.000 1.135 57 R CA 1.944 58.013 56.100 -0.052 0.000 0.959 57 R CB 0.831 31.193 30.300 0.103 0.000 0.854 57 R HN 0.284 8.573 8.270 0.032 0.000 0.431 58 F N -3.108 116.847 119.950 0.009 0.000 2.675 58 F HA 0.384 5.098 4.527 0.010 -0.181 0.324 58 F C -1.609 174.200 175.800 0.016 0.000 1.106 58 F CA -0.630 57.377 58.000 0.012 0.000 0.970 58 F CB 4.896 43.903 39.000 0.013 0.000 1.385 58 F HN -0.577 7.839 8.300 0.193 0.000 0.489 59 R N -0.280 120.384 120.500 0.272 0.000 2.522 59 R HA 0.269 4.799 4.340 0.133 -0.111 0.273 59 R C -2.552 173.827 176.300 0.132 0.000 1.133 59 R CA -0.012 56.177 56.100 0.148 0.000 0.969 59 R CB 4.028 34.375 30.300 0.080 0.000 1.235 59 R HN -0.038 8.470 8.270 0.398 0.000 0.433 60 L N 5.664 126.947 121.223 0.099 0.000 2.326 60 L HA 0.291 4.638 4.340 0.011 0.000 0.278 60 L C -1.093 175.764 176.870 -0.021 0.000 1.092 60 L CA -1.082 53.775 54.840 0.028 0.000 0.810 60 L CB 1.275 43.374 42.059 0.067 0.000 1.153 60 L HN 0.471 8.766 8.230 0.108 0.000 0.439 61 E N 2.318 122.390 120.200 -0.213 0.000 2.210 61 E HA 0.290 4.556 4.350 -0.141 0.000 0.266 61 E C -1.826 174.450 176.600 -0.539 0.000 0.883 61 E CA -1.516 54.697 56.400 -0.311 0.000 0.761 61 E CB 3.394 32.836 29.700 -0.430 0.000 1.156 61 E HN -0.222 8.002 8.360 -0.227 0.000 0.412 62 F N 2.754 122.419 119.950 -0.475 0.000 2.366 62 F HA 0.310 4.750 4.527 -0.354 -0.125 0.357 62 F C -0.236 175.296 175.800 -0.446 0.000 1.107 62 F CA -2.603 55.110 58.000 -0.478 0.000 1.208 62 F CB -0.279 38.326 39.000 -0.658 0.000 1.464 62 F HN 0.598 8.909 8.300 0.019 0.000 0.501 63 F N 3.522 123.423 119.950 -0.080 0.000 2.518 63 F HA -0.123 4.397 4.527 -0.012 0.000 0.375 63 F C -0.594 175.180 175.800 -0.044 0.000 1.097 63 F CA 1.070 59.045 58.000 -0.041 0.000 1.108 63 F CB -0.836 38.147 39.000 -0.028 0.000 1.078 63 F HN -0.219 8.077 8.300 -0.008 0.000 0.564 64 V N 4.688 124.666 119.914 0.107 0.000 2.380 64 V HA 0.406 4.609 4.120 0.139 0.000 0.286 64 V C -1.591 174.585 176.094 0.137 0.000 1.015 64 V CA -3.237 59.138 62.300 0.124 0.000 0.834 64 V CB 1.552 33.467 31.823 0.153 0.000 1.009 64 V HN -0.277 7.958 8.190 0.075 0.000 0.428 65 P HA 0.500 5.183 4.420 0.143 -0.177 0.273 65 P C -0.754 176.631 177.300 0.141 0.000 1.250 65 P CA -2.137 61.040 63.100 0.129 0.000 0.793 65 P CB 0.213 31.972 31.700 0.098 0.000 1.011 66 P HA -0.046 4.596 4.420 0.177 -0.116 0.239 66 P C -0.818 176.492 177.300 0.017 0.000 1.184 66 P CA 1.241 64.399 63.100 0.096 0.000 0.760 66 P CB 0.083 31.820 31.700 0.062 0.000 0.884 67 K N -6.310 114.111 120.400 0.035 0.000 2.358 67 K HA 0.111 4.407 4.320 -0.040 0.000 0.197 67 K C 0.057 176.668 176.600 0.017 0.000 1.025 67 K CA -1.163 55.125 56.287 0.002 0.000 1.104 67 K CB -0.560 31.948 32.500 0.014 0.000 0.855 67 K HN -0.422 7.766 8.250 0.066 0.101 0.531 68 A N 1.465 124.330 122.820 0.075 0.000 2.425 68 A HA -0.037 4.330 4.320 0.078 0.000 0.242 68 A C 0.115 177.765 177.584 0.111 0.000 1.077 68 A CA 0.441 52.544 52.037 0.110 0.000 0.781 68 A CB 0.099 19.197 19.000 0.164 0.000 1.020 68 A HN -0.542 7.503 8.150 0.106 0.169 0.494 69 S N -0.423 115.335 115.700 0.098 0.000 2.406 69 S HA -0.097 4.393 4.470 0.033 0.000 0.228 69 S C 0.295 175.010 174.600 0.193 0.000 1.020 69 S CA 1.674 59.926 58.200 0.088 0.000 0.965 69 S CB 0.065 63.302 63.200 0.062 0.000 0.798 69 S HN 0.121 8.482 8.310 0.086 0.000 0.488 70 R N -1.128 119.516 120.500 0.240 0.000 2.807 70 R HA 0.376 4.932 4.340 0.360 0.000 0.276 70 R C -2.575 173.856 176.300 0.218 0.000 0.979 70 R CA -3.270 52.985 56.100 0.258 0.000 0.928 70 R CB -0.181 30.189 30.300 0.118 0.000 1.191 70 R HN -0.689 7.673 8.270 0.189 0.022 0.471 71 P HA 0.090 4.112 4.420 -0.663 0.000 0.271 71 P C -0.800 176.402 177.300 -0.163 0.000 1.216 71 P CA -0.596 62.207 63.100 -0.496 0.000 0.776 71 P CB 0.852 32.082 31.700 -0.784 0.000 0.881 72 K N 2.649 122.986 120.400 -0.106 0.000 2.067 72 K HA 0.015 4.337 4.320 0.004 0.000 0.203 72 K C 0.719 177.306 176.600 -0.022 0.000 1.048 72 K CA 1.925 58.202 56.287 -0.016 0.000 0.954 72 K CB 0.788 33.314 32.500 0.044 0.000 0.737 72 K HN -0.105 8.062 8.250 -0.138 0.000 0.444 73 V N 0.199 120.081 119.914 -0.053 0.000 2.611 73 V HA 0.117 4.217 4.120 -0.034 0.000 0.286 73 V C -1.700 174.356 176.094 -0.063 0.000 1.118 73 V CA -1.526 60.731 62.300 -0.073 0.000 1.334 73 V CB 0.020 31.763 31.823 -0.133 0.000 1.555 73 V HN -0.715 7.426 8.190 -0.082 0.000 0.594 74 S N 1.604 117.271 115.700 -0.055 0.000 2.437 74 S HA -0.145 4.450 4.470 0.012 -0.118 0.304 74 S C -0.136 174.458 174.600 -0.010 0.000 1.167 74 S CA 0.381 58.560 58.200 -0.034 0.000 1.106 74 S CB -0.207 62.938 63.200 -0.090 0.000 1.099 74 S HN -0.489 7.778 8.310 -0.071 0.000 0.524 75 I N 5.135 125.727 120.570 0.036 0.000 2.404 75 I HA 0.432 4.592 4.170 -0.017 0.000 0.293 75 I C -2.406 173.739 176.117 0.047 0.000 0.992 75 I CA -3.101 58.199 61.300 0.000 0.000 1.149 75 I CB 2.640 40.575 38.000 -0.108 0.000 1.315 75 I HN 0.170 8.474 8.210 0.157 0.000 0.446 76 P HA 0.060 4.517 4.420 0.062 0.000 0.271 76 P C 0.030 177.371 177.300 0.068 0.000 1.218 76 P CA -0.785 62.346 63.100 0.053 0.000 0.780 76 P CB 0.812 32.535 31.700 0.038 0.000 0.901 77 L N 1.060 122.341 121.223 0.098 0.000 2.362 77 L HA -0.180 4.215 4.340 0.091 0.000 0.219 77 L C 1.264 178.181 176.870 0.079 0.000 1.134 77 L CA 1.325 56.227 54.840 0.105 0.000 0.807 77 L CB -1.088 41.073 42.059 0.170 0.000 0.927 77 L HN 0.118 8.326 8.230 0.112 0.089 0.447 78 S N -1.033 114.707 115.700 0.067 0.000 2.436 78 S HA -0.232 4.271 4.470 0.054 0.000 0.228 78 S C 0.739 175.365 174.600 0.044 0.000 1.014 78 S CA 2.174 60.405 58.200 0.052 0.000 0.950 78 S CB -0.068 63.157 63.200 0.043 0.000 0.784 78 S HN -0.699 7.716 8.310 0.067 -0.064 0.504 79 A N 0.750 123.595 122.820 0.043 0.000 1.902 79 A HA -0.166 4.176 4.320 0.038 0.000 0.217 79 A C 0.840 178.452 177.584 0.047 0.000 1.181 79 A CA 1.585 53.646 52.037 0.040 0.000 0.623 79 A CB 0.201 19.220 19.000 0.032 0.000 0.818 79 A HN -0.725 7.320 8.150 0.044 0.131 0.443 80 I N -2.499 118.101 120.570 0.050 0.000 2.741 80 I HA -0.309 4.067 4.170 0.065 -0.167 0.288 80 I C 0.419 176.564 176.117 0.048 0.000 1.192 80 I CA 1.281 62.614 61.300 0.055 0.000 1.426 80 I CB -1.546 36.486 38.000 0.053 0.000 1.367 80 I HN -0.807 7.433 8.210 0.050 0.000 0.563 81 I N 2.035 122.635 120.570 0.050 0.000 4.323 81 I HA 0.311 4.503 4.170 0.037 0.000 0.328 81 I C 0.117 176.258 176.117 0.040 0.000 1.310 81 I CA -0.154 61.170 61.300 0.041 0.000 1.186 81 I CB 1.627 39.650 38.000 0.039 0.000 1.130 81 I HN 0.638 8.884 8.210 0.059 0.000 0.411 82 E N -0.198 120.031 120.200 0.048 0.000 2.451 82 E HA 0.219 4.592 4.350 0.038 0.000 0.295 82 E C -2.800 173.836 176.600 0.060 0.000 0.966 82 E CA -0.018 56.410 56.400 0.047 0.000 0.808 82 E CB 4.233 33.959 29.700 0.044 0.000 1.242 82 E HN -0.607 7.787 8.360 0.057 0.000 0.412 83 V N 5.679 125.624 119.914 0.053 0.000 2.293 83 V HA 0.255 4.534 4.120 0.094 -0.103 0.275 83 V C -1.428 174.713 176.094 0.078 0.000 1.021 83 V CA -1.631 60.708 62.300 0.065 0.000 0.815 83 V CB 0.673 32.506 31.823 0.018 0.000 1.025 83 V HN 0.346 8.560 8.190 0.040 0.000 0.448 84 R N 8.069 128.630 120.500 0.103 0.000 2.265 84 R HA 0.181 4.571 4.340 0.083 0.000 0.314 84 R C 0.166 176.548 176.300 0.136 0.000 1.053 84 R CA -0.319 55.841 56.100 0.100 0.000 0.931 84 R CB 1.075 31.426 30.300 0.084 0.000 1.024 84 R HN -0.202 8.137 8.270 0.114 0.000 0.457 85 T N 0.467 115.096 114.554 0.124 0.000 3.186 85 T HA 0.080 4.552 4.350 0.203 0.000 0.257 85 T C -0.379 174.387 174.700 0.111 0.000 1.029 85 T CA -1.047 61.142 62.100 0.147 0.000 0.916 85 T CB 0.284 69.237 68.868 0.142 0.000 1.041 85 T HN 0.432 8.733 8.240 0.101 0.000 0.562 86 T N -1.149 113.459 114.554 0.091 0.000 2.849 86 T HA 0.112 4.501 4.350 0.065 0.000 0.276 86 T C -0.569 174.167 174.700 0.061 0.000 0.971 86 T CA -1.057 61.084 62.100 0.067 0.000 0.949 86 T CB 1.197 70.097 68.868 0.053 0.000 1.093 86 T HN -0.616 7.595 8.240 0.093 0.085 0.545 87 M N -0.752 118.875 119.600 0.045 0.000 2.550 87 M HA 0.362 4.863 4.480 0.036 0.000 0.292 87 M C -1.699 174.613 176.300 0.021 0.000 1.221 87 M CA -2.670 52.651 55.300 0.035 0.000 0.873 87 M CB 1.803 34.427 32.600 0.039 0.000 1.727 87 M HN 0.063 8.377 8.290 0.041 0.000 0.459 88 P HA 0.142 4.561 4.420 -0.001 0.000 0.306 88 P C -1.061 176.239 177.300 0.000 0.000 1.301 88 P CA -0.274 62.824 63.100 -0.003 0.000 0.744 88 P CB 0.697 32.385 31.700 -0.020 0.000 1.400 89 L N -2.471 118.749 121.223 -0.006 0.000 2.416 89 L HA 0.082 4.423 4.340 0.002 0.000 0.216 89 L C 0.484 177.351 176.870 -0.005 0.000 1.098 89 L CA 1.669 56.507 54.840 -0.003 0.000 0.840 89 L CB 0.073 42.128 42.059 -0.006 0.000 0.981 89 L HN -0.174 8.049 8.230 -0.012 0.000 0.462 90 E N -1.918 118.274 120.200 -0.013 0.000 2.478 90 E HA -0.066 4.277 4.350 -0.011 0.000 0.194 90 E C -0.218 176.379 176.600 -0.006 0.000 1.045 90 E CA 0.303 56.694 56.400 -0.015 0.000 0.868 90 E CB 0.196 29.877 29.700 -0.032 0.000 0.885 90 E HN -0.253 8.096 8.360 -0.018 0.000 0.505 91 M N 0.176 119.777 119.600 0.002 0.000 2.300 91 M HA 0.338 4.836 4.480 0.030 0.000 0.348 91 M C -2.158 174.159 176.300 0.028 0.000 1.151 91 M CA -3.305 52.009 55.300 0.023 0.000 1.046 91 M CB 1.399 34.016 32.600 0.028 0.000 1.647 91 M HN -0.578 7.649 8.290 -0.001 0.063 0.451 92 P HA 0.002 4.436 4.420 0.024 0.000 0.244 92 P C -1.160 176.159 177.300 0.030 0.000 1.211 92 P CA 0.145 63.263 63.100 0.031 0.000 0.760 92 P CB 0.305 32.024 31.700 0.033 0.000 0.961 93 E N -5.029 115.192 120.200 0.036 0.000 2.287 93 E HA -0.343 4.031 4.350 0.040 0.000 0.229 93 E C -1.133 175.484 176.600 0.029 0.000 1.194 93 E CA 0.396 56.817 56.400 0.034 0.000 0.704 93 E CB -1.980 27.738 29.700 0.030 0.000 1.216 93 E HN 0.085 8.347 8.360 0.041 0.123 0.381 94 K N -0.349 120.070 120.400 0.032 0.000 2.561 94 K HA -0.268 4.055 4.320 0.004 0.000 0.280 94 K C 0.228 176.824 176.600 -0.007 0.000 0.975 94 K CA 0.517 56.809 56.287 0.008 0.000 1.024 94 K CB 0.426 32.925 32.500 -0.002 0.000 0.883 94 K HN -0.231 8.049 8.250 0.050 0.000 0.496 95 D N -3.221 117.168 120.400 -0.018 0.000 2.363 95 D HA -0.198 4.428 4.640 -0.023 0.000 0.220 95 D C -0.835 175.430 176.300 -0.058 0.000 0.994 95 D CA 1.636 55.620 54.000 -0.027 0.000 0.890 95 D CB 0.021 40.818 40.800 -0.006 0.000 0.906 95 D HN 0.377 8.736 8.370 -0.017 0.000 0.530 96 N N -2.900 115.763 118.700 -0.062 0.000 2.735 96 N HA 0.111 4.820 4.740 -0.052 0.000 0.312 96 N C -1.745 173.687 175.510 -0.130 0.000 1.843 96 N CA -1.570 51.435 53.050 -0.075 0.000 0.945 96 N CB -0.857 37.584 38.487 -0.076 0.000 1.299 96 N HN -0.320 7.961 8.380 -0.060 0.063 0.489 97 T N -3.854 110.642 114.554 -0.097 0.000 2.932 97 T HA 0.856 5.195 4.350 -0.381 -0.218 0.318 97 T C -1.857 172.823 174.700 -0.033 0.000 1.265 97 T CA -0.955 61.047 62.100 -0.165 0.000 1.036 97 T CB 3.293 72.145 68.868 -0.027 0.000 1.209 97 T HN -0.618 7.594 8.240 -0.047 0.000 0.484 98 F N -2.676 117.322 119.950 0.080 0.000 2.678 98 F HA 0.340 4.906 4.527 0.064 0.000 0.308 98 F C -3.366 172.499 175.800 0.108 0.000 1.118 98 F CA -1.589 56.458 58.000 0.077 0.000 0.959 98 F CB 1.920 40.961 39.000 0.068 0.000 1.305 98 F HN 0.124 8.051 8.300 -0.621 0.000 0.443 99 V N 0.134 120.288 119.914 0.401 0.000 2.612 99 V HA 0.176 4.607 4.120 0.286 -0.139 0.301 99 V C -0.573 175.720 176.094 0.332 0.000 1.046 99 V CA -1.719 60.763 62.300 0.303 0.000 0.946 99 V CB 1.433 33.355 31.823 0.164 0.000 1.003 99 V HN 0.605 8.999 8.190 0.341 0.000 0.459 100 L N 4.798 126.221 121.223 0.333 0.000 2.345 100 L HA 0.213 4.683 4.340 0.216 0.000 0.274 100 L C -1.081 175.943 176.870 0.256 0.000 0.999 100 L CA -1.178 53.835 54.840 0.288 0.000 0.849 100 L CB 0.698 42.961 42.059 0.339 0.000 1.220 100 L HN -0.432 8.077 8.230 0.337 -0.077 0.422 101 K N 5.877 126.378 120.400 0.168 0.000 2.262 101 K HA 0.382 4.973 4.320 0.150 -0.182 0.282 101 K C -0.578 176.094 176.600 0.120 0.000 1.066 101 K CA -0.921 55.447 56.287 0.134 0.000 0.901 101 K CB 1.567 34.119 32.500 0.088 0.000 1.089 101 K HN 0.221 8.555 8.250 0.141 0.000 0.476 102 V N 3.147 123.145 119.914 0.139 0.000 3.513 102 V HA 0.253 4.461 4.120 0.083 -0.038 0.297 102 V C 0.683 176.821 176.094 0.074 0.000 1.058 102 V CA -2.763 59.599 62.300 0.103 0.000 1.003 102 V CB 1.454 33.348 31.823 0.118 0.000 1.236 102 V HN -0.012 8.284 8.190 0.178 0.000 0.436 103 E N -0.552 119.683 120.200 0.058 0.000 2.427 103 E HA -0.287 4.087 4.350 0.041 0.000 0.196 103 E C -0.089 176.535 176.600 0.040 0.000 1.028 103 E CA 2.548 58.974 56.400 0.044 0.000 0.864 103 E CB -0.386 29.336 29.700 0.036 0.000 0.813 103 E HN -0.112 8.200 8.360 0.056 0.082 0.514 104 N N -0.658 118.073 118.700 0.051 0.000 2.376 104 N HA -0.008 4.750 4.740 0.031 0.000 0.249 104 N C -0.179 175.353 175.510 0.037 0.000 1.140 104 N CA -0.810 52.266 53.050 0.043 0.000 0.870 104 N CB -1.020 37.498 38.487 0.050 0.000 1.124 104 N HN -0.627 7.732 8.380 0.067 0.061 0.505 105 G N -0.915 107.906 108.800 0.036 0.000 2.386 105 G HA2 -0.345 3.630 3.960 0.025 0.000 0.295 105 G HA3 -0.345 3.619 3.960 0.008 0.000 0.295 105 G C -1.652 173.252 174.900 0.007 0.000 0.979 105 G CA 1.051 46.163 45.100 0.020 0.000 1.193 105 G HN -0.551 7.667 8.290 0.040 0.097 0.508 106 A N -0.019 122.824 122.820 0.037 0.000 2.381 106 A HA 0.283 4.541 4.320 -0.104 0.000 0.299 106 A C -2.200 175.390 177.584 0.010 0.000 1.049 106 A CA -0.727 51.296 52.037 -0.023 0.000 0.715 106 A CB 2.503 21.516 19.000 0.022 0.000 1.222 106 A HN -0.522 7.676 8.150 0.079 0.000 0.428 107 E N 4.438 124.552 120.200 -0.144 0.000 2.166 107 E HA 0.598 5.286 4.350 0.133 -0.259 0.275 107 E C -1.224 175.244 176.600 -0.221 0.000 0.941 107 E CA -1.641 54.732 56.400 -0.046 0.000 0.784 107 E CB 2.514 32.190 29.700 -0.040 0.000 1.115 107 E HN 0.304 8.534 8.360 -0.217 0.000 0.399 108 Y N 2.957 123.274 120.300 0.027 0.000 2.464 108 Y HA 0.368 5.054 4.550 -0.040 -0.161 0.326 108 Y C -0.129 175.834 175.900 0.105 0.000 0.969 108 Y CA -1.127 56.997 58.100 0.040 0.000 1.270 108 Y CB 0.740 39.237 38.460 0.060 0.000 1.103 108 Y HN -0.148 8.341 8.280 0.400 0.031 0.491 109 I N 4.031 124.655 120.570 0.090 0.000 2.421 109 I HA -0.094 4.331 4.170 0.107 -0.191 0.291 109 I C -0.983 175.241 176.117 0.178 0.000 1.089 109 I CA 0.513 61.857 61.300 0.073 0.000 1.354 109 I CB -0.008 37.944 38.000 -0.079 0.000 1.413 109 I HN 0.881 9.055 8.210 -0.060 0.000 0.513 110 L N 7.964 129.173 121.223 -0.022 0.000 2.322 110 L HA 0.652 5.302 4.340 0.239 -0.167 0.269 110 L C -1.599 175.031 176.870 -0.400 0.000 1.012 110 L CA -1.413 53.333 54.840 -0.157 0.000 0.815 110 L CB 3.587 45.379 42.059 -0.445 0.000 1.295 110 L HN 0.521 8.623 8.230 -0.213 0.000 0.438 111 E N 0.530 120.507 120.200 -0.373 0.000 2.283 111 E HA 0.679 4.977 4.350 -0.446 -0.216 0.258 111 E C -0.897 175.492 176.600 -0.351 0.000 0.893 111 E CA -1.911 54.199 56.400 -0.485 0.000 0.798 111 E CB 3.193 32.360 29.700 -0.888 0.000 1.242 111 E HN 0.419 8.640 8.360 -0.231 0.000 0.414 112 T N 2.856 117.265 114.554 -0.241 0.000 2.849 112 T HA 0.230 4.528 4.350 -0.087 0.000 0.276 112 T C 1.091 175.751 174.700 -0.067 0.000 0.971 112 T CA -1.437 60.613 62.100 -0.083 0.000 0.949 112 T CB 1.489 70.416 68.868 0.098 0.000 1.093 112 T HN -0.141 7.951 8.240 -0.248 0.000 0.545 113 I N -2.093 118.478 120.570 0.001 0.000 2.044 113 I HA -0.364 3.782 4.170 -0.039 0.000 0.234 113 I C -0.472 175.633 176.117 -0.019 0.000 1.031 113 I CA 2.825 64.119 61.300 -0.010 0.000 1.305 113 I CB -0.134 37.882 38.000 0.026 0.000 1.026 113 I HN 0.166 8.410 8.210 0.057 0.000 0.392 114 D N -6.698 113.711 120.400 0.015 0.000 2.636 114 D HA 0.126 4.758 4.640 -0.014 0.000 0.275 114 D C 0.135 176.455 176.300 0.033 0.000 1.130 114 D CA -1.722 52.284 54.000 0.011 0.000 1.031 114 D CB 1.221 42.033 40.800 0.019 0.000 1.451 114 D HN -0.789 7.609 8.370 0.045 0.000 0.505 115 S N -0.903 114.813 115.700 0.026 0.000 2.462 115 S HA -0.344 4.300 4.470 -0.037 -0.197 0.243 115 S C 1.645 176.312 174.600 0.111 0.000 1.003 115 S CA 2.902 61.118 58.200 0.027 0.000 0.970 115 S CB -0.045 63.184 63.200 0.048 0.000 0.762 115 S HN 0.223 8.544 8.310 0.018 0.000 0.510 116 L N -0.131 121.158 121.223 0.110 0.000 2.044 116 L HA -0.218 4.217 4.340 0.157 0.000 0.205 116 L C 2.023 178.980 176.870 0.145 0.000 1.075 116 L CA 3.017 57.932 54.840 0.126 0.000 0.747 116 L CB -0.933 41.174 42.059 0.079 0.000 0.903 116 L HN -0.220 7.988 8.230 0.079 0.069 0.435 117 Q N -2.147 117.741 119.800 0.146 0.000 2.049 117 Q HA -0.286 4.153 4.340 0.165 0.000 0.198 117 Q C 2.178 178.393 176.000 0.358 0.000 0.971 117 Q CA 2.301 58.235 55.803 0.218 0.000 0.833 117 Q CB -0.664 28.210 28.738 0.227 0.000 0.896 117 Q HN -0.719 7.799 8.270 0.117 -0.178 0.434 118 K N -0.042 120.537 120.400 0.299 0.000 1.988 118 K HA -0.467 4.207 4.320 0.591 0.000 0.221 118 K C 2.068 178.889 176.600 0.368 0.000 1.053 118 K CA 3.441 59.957 56.287 0.382 0.000 0.959 118 K CB -0.183 32.415 32.500 0.163 0.000 0.728 118 K HN -0.293 8.072 8.250 0.191 0.000 0.447 119 H N -1.503 117.703 119.070 0.226 0.000 2.267 119 H HA -0.307 4.326 4.556 0.129 0.000 0.291 119 H C 2.635 178.019 175.328 0.093 0.000 1.094 119 H CA 2.927 59.056 56.048 0.134 0.000 1.227 119 H CB -0.454 29.359 29.762 0.085 0.000 1.351 119 H HN -0.673 7.661 8.280 0.089 0.000 0.483 120 S N -0.473 115.357 115.700 0.218 0.000 2.389 120 S HA -0.431 4.051 4.470 0.020 0.000 0.229 120 S C 2.021 176.628 174.600 0.011 0.000 1.048 120 S CA 3.759 61.992 58.200 0.055 0.000 1.117 120 S CB -0.091 63.096 63.200 -0.021 0.000 1.020 120 S HN -0.792 7.667 8.310 0.248 0.000 0.430 121 W N 0.201 121.497 121.300 -0.006 0.000 2.290 121 W HA -0.357 4.468 4.660 -0.087 -0.218 0.328 121 W C 2.510 178.887 176.519 -0.236 0.000 1.272 121 W CA 3.450 60.735 57.345 -0.101 0.000 1.262 121 W CB -0.076 29.367 29.460 -0.029 0.000 1.151 121 W HN -0.292 8.074 8.180 0.309 0.000 0.473 122 V N -2.659 117.229 119.914 -0.044 0.000 2.527 122 V HA -0.656 3.277 4.120 -0.311 0.000 0.255 122 V C 1.843 177.897 176.094 -0.068 0.000 1.081 122 V CA 4.020 66.228 62.300 -0.154 0.000 1.092 122 V CB -0.381 31.405 31.823 -0.061 0.000 0.673 122 V HN -0.349 7.862 8.190 0.035 0.000 0.470 123 A N -1.509 121.288 122.820 -0.039 0.000 1.903 123 A HA -0.164 4.125 4.320 -0.052 0.000 0.213 123 A C 1.543 179.058 177.584 -0.115 0.000 1.185 123 A CA 3.377 55.375 52.037 -0.064 0.000 0.628 123 A CB -0.860 18.106 19.000 -0.056 0.000 0.830 123 A HN 0.334 8.306 8.150 -0.007 0.174 0.446 124 D N -0.507 119.801 120.400 -0.155 0.000 2.144 124 D HA -0.228 4.260 4.640 -0.254 0.000 0.199 124 D C 1.753 177.908 176.300 -0.241 0.000 0.984 124 D CA 3.020 56.876 54.000 -0.239 0.000 0.834 124 D CB -0.296 40.300 40.800 -0.340 0.000 0.955 124 D HN -0.514 7.683 8.370 -0.139 0.090 0.465 125 I N -0.583 119.906 120.570 -0.136 0.000 2.206 125 I HA -0.372 3.706 4.170 -0.154 0.000 0.239 125 I C 1.647 177.699 176.117 -0.108 0.000 1.078 125 I CA 3.647 64.878 61.300 -0.115 0.000 1.367 125 I CB 0.181 38.146 38.000 -0.058 0.000 1.078 125 I HN -0.079 8.063 8.210 -0.091 0.014 0.413 126 Q N -0.796 118.954 119.800 -0.084 0.000 2.135 126 Q HA -0.348 3.969 4.340 -0.038 0.000 0.204 126 Q C 3.048 179.011 176.000 -0.062 0.000 0.981 126 Q CA 3.398 59.168 55.803 -0.055 0.000 0.856 126 Q CB -0.529 28.185 28.738 -0.041 0.000 0.902 126 Q HN -0.268 7.950 8.270 -0.087 0.000 0.425 127 G N -2.655 106.090 108.800 -0.093 0.000 2.470 127 G HA2 -0.217 3.709 3.960 -0.057 0.000 0.220 127 G HA3 -0.217 3.732 3.960 -0.109 -0.055 0.220 127 G C 0.894 175.739 174.900 -0.091 0.000 1.121 127 G CA 1.708 46.755 45.100 -0.089 0.000 0.766 127 G HN 0.498 8.598 8.290 -0.110 0.125 0.553 128 C N 1.200 120.415 119.300 -0.142 0.000 2.568 128 C HA -0.031 4.417 4.460 -0.021 0.000 0.284 128 C C 1.245 176.246 174.990 0.018 0.000 1.338 128 C CA 3.427 62.387 59.018 -0.097 0.000 1.724 128 C CB 0.654 28.178 27.740 -0.359 0.000 2.131 128 C HN -0.407 7.553 8.230 -0.171 0.167 0.513 129 V N 1.001 120.913 119.914 -0.003 0.000 2.317 129 V HA -0.483 3.669 4.120 0.052 0.000 0.251 129 V C 0.964 177.074 176.094 0.027 0.000 1.065 129 V CA 4.266 66.582 62.300 0.027 0.000 1.049 129 V CB 0.257 32.089 31.823 0.015 0.000 0.651 129 V HN 0.174 8.337 8.190 -0.045 0.000 0.450 130 D N -2.915 117.492 120.400 0.012 0.000 2.110 130 D HA -0.110 4.540 4.640 0.017 0.000 0.202 130 D C 0.913 177.226 176.300 0.022 0.000 0.975 130 D CA 2.509 56.517 54.000 0.014 0.000 0.839 130 D CB 0.105 40.907 40.800 0.003 0.000 0.996 130 D HN -0.503 7.857 8.370 -0.004 0.008 0.464 131 S N -0.874 114.840 115.700 0.023 0.000 2.381 131 S HA -0.244 4.241 4.470 0.026 0.000 0.230 131 S C 1.157 175.786 174.600 0.048 0.000 1.052 131 S CA 1.882 60.104 58.200 0.036 0.000 1.068 131 S CB 0.440 63.670 63.200 0.051 0.000 0.918 131 S HN -0.677 7.640 8.310 0.011 0.000 0.448 132 G N 1.527 110.365 108.800 0.064 0.000 2.469 132 G HA2 -0.202 3.799 3.960 0.068 0.000 0.229 132 G HA3 -0.202 3.796 3.960 0.065 0.000 0.229 132 G C -1.648 173.275 174.900 0.039 0.000 1.222 132 G CA -0.803 44.333 45.100 0.061 0.000 0.861 132 G HN -0.388 7.943 8.290 0.073 0.003 0.538 133 P HA 0.026 4.459 4.420 0.021 0.000 0.272 133 P C -0.441 176.872 177.300 0.020 0.000 1.240 133 P CA -0.983 62.131 63.100 0.022 0.000 0.791 133 P CB 0.848 32.559 31.700 0.017 0.000 0.978 134 S N -0.746 114.964 115.700 0.016 0.000 2.343 134 S HA -0.190 4.290 4.470 0.016 0.000 0.219 134 S C 0.680 175.289 174.600 0.014 0.000 1.033 134 S CA 2.177 60.386 58.200 0.015 0.000 1.014 134 S CB 0.177 63.384 63.200 0.012 0.000 0.915 134 S HN 0.208 8.527 8.310 0.015 0.000 0.435 135 S N -0.619 115.088 115.700 0.012 0.000 2.578 135 S HA 0.168 4.645 4.470 0.011 0.000 0.301 135 S C -0.784 173.822 174.600 0.010 0.000 1.091 135 S CA -0.349 57.858 58.200 0.010 0.000 1.032 135 S CB 0.871 64.076 63.200 0.008 0.000 1.064 135 S HN -0.581 7.736 8.310 0.011 0.000 0.508 136 G N 0.000 108.805 108.800 0.009 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 136 G CA 0.000 45.104 45.100 0.007 0.000 0.502 136 G HN 0.000 8.295 8.290 0.009 0.000 0.925