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 3kaq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVLILFGSS TGNTESIAQK LEELVAAGGH EVTLLNAAEA SADNLADGYD DATA SEQUENCE AVLMGCSAWG MEDLELQDDF APLFDEMENM GLKGKKLAAF ASGDMEYEHY DATA SEQUENCE CGAVPAIEEK ARGLGAEVIC EGLKIEGDAS SDPDAVSAFA EDVLKKL 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.725 174.600 0.208 0.000 1.055 2 S CA 0.000 58.320 58.200 0.201 0.000 1.107 2 S CB 0.000 63.329 63.200 0.216 0.000 0.593 3 K N 1.900 122.396 120.400 0.161 0.000 2.258 3 K HA 0.672 4.990 4.320 -0.004 0.000 0.284 3 K C -0.726 176.052 176.600 0.297 0.000 1.051 3 K CA -0.644 55.768 56.287 0.208 0.000 0.923 3 K CB 1.593 34.166 32.500 0.122 0.000 1.046 3 K HN 0.392 8.642 8.250 -0.000 0.000 0.474 4 V N 4.288 124.356 119.914 0.257 0.000 2.495 4 V HA 0.315 4.432 4.120 -0.004 0.000 0.298 4 V C -0.861 175.244 176.094 0.019 0.000 1.031 4 V CA -1.044 61.337 62.300 0.135 0.000 0.871 4 V CB 1.582 33.425 31.823 0.035 0.000 0.988 4 V HN 0.541 8.731 8.190 -0.000 0.000 0.432 5 L N 6.192 127.251 121.223 -0.273 0.000 2.309 5 L HA 0.647 4.985 4.340 -0.004 0.000 0.282 5 L C -0.577 176.218 176.870 -0.125 0.000 1.036 5 L CA 0.174 54.718 54.840 -0.493 0.000 0.806 5 L CB 1.192 42.612 42.059 -1.066 0.000 1.220 5 L HN 0.548 8.778 8.230 -0.000 0.000 0.429 6 I N 6.364 126.937 120.570 0.006 0.000 2.382 6 I HA 0.299 4.467 4.170 -0.004 0.000 0.285 6 I C -0.838 175.439 176.117 0.267 0.000 1.007 6 I CA -0.393 61.023 61.300 0.193 0.000 1.142 6 I CB 1.408 39.520 38.000 0.188 0.000 1.289 6 I HN 0.429 8.639 8.210 -0.000 0.000 0.453 7 L N 8.409 129.803 121.223 0.285 0.000 2.287 7 L HA 0.581 4.919 4.340 -0.004 0.000 0.287 7 L C -1.195 175.880 176.870 0.341 0.000 1.022 7 L CA -0.509 54.458 54.840 0.213 0.000 0.814 7 L CB 1.173 43.320 42.059 0.146 0.000 1.217 7 L HN 0.495 8.725 8.230 -0.000 0.000 0.420 8 F N 2.296 122.382 119.950 0.226 0.000 2.613 8 F HA 0.887 5.412 4.527 -0.003 0.000 0.314 8 F C -0.201 175.707 175.800 0.181 0.000 1.075 8 F CA -1.108 56.983 58.000 0.153 0.000 0.945 8 F CB 1.567 40.701 39.000 0.223 0.000 1.310 8 F HN 0.353 8.653 8.300 -0.000 0.000 0.467 9 G N 0.339 109.264 108.800 0.210 0.000 2.590 9 G HA2 0.535 4.493 3.960 -0.004 0.000 0.310 9 G HA3 0.535 4.493 3.960 -0.004 0.000 0.310 9 G C -1.821 173.235 174.900 0.259 0.000 1.347 9 G CA -0.950 44.257 45.100 0.179 0.000 0.963 9 G HN 0.871 9.161 8.290 -0.000 0.000 0.494 10 S N 0.989 116.860 115.700 0.285 0.000 2.614 10 S HA 0.503 4.970 4.470 -0.004 0.000 0.275 10 S C 0.754 175.466 174.600 0.187 0.000 1.161 10 S CA -0.501 57.862 58.200 0.272 0.000 0.969 10 S CB 1.759 65.154 63.200 0.324 0.000 1.059 10 S HN 0.409 8.719 8.310 -0.000 0.000 0.482 11 S N 2.051 117.858 115.700 0.178 0.000 2.439 11 S HA 0.015 4.482 4.470 -0.004 0.000 0.224 11 S C 1.629 176.276 174.600 0.079 0.000 1.029 11 S CA 1.187 59.409 58.200 0.036 0.000 0.946 11 S CB 0.086 63.153 63.200 -0.222 0.000 0.797 11 S HN 0.943 9.253 8.310 -0.000 0.000 0.504 12 T N -2.541 112.106 114.554 0.155 0.000 3.084 12 T HA 0.524 4.871 4.350 -0.004 0.000 0.270 12 T C 1.200 175.954 174.700 0.091 0.000 1.008 12 T CA 0.666 62.835 62.100 0.115 0.000 0.900 12 T CB 0.690 69.644 68.868 0.143 0.000 1.084 12 T HN 0.444 8.684 8.240 -0.000 0.000 0.538 13 G N 1.892 110.751 108.800 0.098 0.000 2.194 13 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.236 13 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.236 13 G C 0.958 175.876 174.900 0.030 0.000 0.987 13 G CA 0.229 45.365 45.100 0.060 0.000 0.635 13 G HN 0.454 8.744 8.290 -0.000 0.000 0.520 14 N N 0.688 119.419 118.700 0.051 0.000 2.106 14 N HA -0.041 4.697 4.740 -0.004 0.000 0.188 14 N C 2.230 177.745 175.510 0.008 0.000 1.029 14 N CA 2.014 55.077 53.050 0.022 0.000 0.848 14 N CB -0.652 37.851 38.487 0.026 0.000 1.007 14 N HN 0.460 8.840 8.380 -0.000 0.000 0.423 15 T N 0.703 115.283 114.554 0.044 0.000 2.951 15 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 15 T C 1.713 176.415 174.700 0.003 0.000 1.073 15 T CA 0.758 62.911 62.100 0.088 0.000 1.134 15 T CB 0.032 68.968 68.868 0.113 0.000 0.884 15 T HN 0.379 8.619 8.240 -0.000 0.000 0.479 16 E N 1.518 121.646 120.200 -0.120 0.000 2.077 16 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 16 E C 2.320 178.669 176.600 -0.418 0.000 0.989 16 E CA 1.544 57.621 56.400 -0.538 0.000 0.800 16 E CB -0.083 29.445 29.700 -0.286 0.000 0.746 16 E HN 0.582 8.942 8.360 -0.000 0.000 0.452 17 S N 0.082 115.664 115.700 -0.197 0.000 2.402 17 S HA -0.129 4.339 4.470 -0.004 0.000 0.229 17 S C 1.991 176.490 174.600 -0.169 0.000 1.021 17 S CA 1.010 59.118 58.200 -0.154 0.000 0.974 17 S CB -0.477 62.673 63.200 -0.084 0.000 0.800 17 S HN 0.340 8.650 8.310 -0.000 0.000 0.484 18 I N 2.122 122.592 120.570 -0.166 0.000 2.286 18 I HA -0.039 4.129 4.170 -0.004 0.000 0.245 18 I C 3.081 178.973 176.117 -0.374 0.000 1.104 18 I CA 1.004 62.179 61.300 -0.209 0.000 1.397 18 I CB -0.664 37.262 38.000 -0.124 0.000 1.072 18 I HN 0.410 8.620 8.210 -0.000 0.000 0.417 19 A N 0.394 122.976 122.820 -0.397 0.000 1.902 19 A HA -0.278 4.039 4.320 -0.004 0.000 0.217 19 A C 2.272 179.684 177.584 -0.287 0.000 1.181 19 A CA 1.933 53.717 52.037 -0.422 0.000 0.623 19 A CB -0.619 18.188 19.000 -0.322 0.000 0.818 19 A HN 0.404 8.554 8.150 -0.000 0.000 0.443 20 Q N 0.125 119.758 119.800 -0.279 0.000 2.084 20 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 20 Q C 1.965 177.889 176.000 -0.127 0.000 0.978 20 Q CA 2.416 58.120 55.803 -0.166 0.000 0.844 20 Q CB -0.314 28.331 28.738 -0.154 0.000 0.898 20 Q HN 0.479 8.749 8.270 -0.000 0.000 0.426 21 K N -0.593 119.720 120.400 -0.144 0.000 2.097 21 K HA -0.053 4.265 4.320 -0.004 0.000 0.205 21 K C 1.730 178.268 176.600 -0.103 0.000 1.050 21 K CA 0.870 57.094 56.287 -0.105 0.000 0.938 21 K CB -0.529 31.910 32.500 -0.100 0.000 0.718 21 K HN 0.244 8.494 8.250 -0.000 0.000 0.442 22 L N 1.524 122.651 121.223 -0.161 0.000 2.083 22 L HA -0.113 4.224 4.340 -0.004 0.000 0.209 22 L C 2.365 179.183 176.870 -0.087 0.000 1.083 22 L CA 1.742 56.497 54.840 -0.142 0.000 0.752 22 L CB -1.068 40.832 42.059 -0.265 0.000 0.899 22 L HN 0.399 8.629 8.230 -0.000 0.000 0.433 23 E N 0.151 120.305 120.200 -0.076 0.000 2.031 23 E HA -0.274 4.074 4.350 -0.004 0.000 0.193 23 E C 2.029 178.623 176.600 -0.010 0.000 0.994 23 E CA 1.636 58.022 56.400 -0.024 0.000 0.800 23 E CB -0.077 29.619 29.700 -0.006 0.000 0.752 23 E HN 0.589 8.949 8.360 -0.000 0.000 0.447 24 E N 0.209 120.396 120.200 -0.021 0.000 2.049 24 E HA -0.206 4.142 4.350 -0.004 0.000 0.198 24 E C 2.506 179.105 176.600 -0.002 0.000 1.007 24 E CA 1.640 58.034 56.400 -0.010 0.000 0.809 24 E CB -0.170 29.518 29.700 -0.020 0.000 0.749 24 E HN 0.310 8.670 8.360 -0.000 0.000 0.450 25 L N 0.185 121.400 121.223 -0.013 0.000 2.109 25 L HA -0.131 4.206 4.340 -0.004 0.000 0.207 25 L C 2.546 179.422 176.870 0.011 0.000 1.086 25 L CA 0.469 55.306 54.840 -0.005 0.000 0.760 25 L CB -0.233 41.816 42.059 -0.017 0.000 0.910 25 L HN 0.106 8.336 8.230 -0.000 0.000 0.437 26 V N 0.154 120.071 119.914 0.005 0.000 2.379 26 V HA -0.218 3.899 4.120 -0.004 0.000 0.245 26 V C 2.781 178.954 176.094 0.131 0.000 1.044 26 V CA 1.674 63.992 62.300 0.030 0.000 1.036 26 V CB -0.756 31.049 31.823 -0.031 0.000 0.664 26 V HN 0.444 8.634 8.190 -0.000 0.000 0.453 27 A N 0.241 123.110 122.820 0.083 0.000 1.908 27 A HA -0.146 4.171 4.320 -0.004 0.000 0.218 27 A C 2.405 180.028 177.584 0.065 0.000 1.181 27 A CA 2.133 54.221 52.037 0.085 0.000 0.627 27 A CB -0.813 18.219 19.000 0.053 0.000 0.818 27 A HN 0.575 8.725 8.150 -0.000 0.000 0.445 28 A N -0.601 122.247 122.820 0.047 0.000 2.019 28 A HA 0.162 4.480 4.320 -0.004 0.000 0.219 28 A C 2.195 179.798 177.584 0.031 0.000 1.164 28 A CA 1.588 53.643 52.037 0.029 0.000 0.644 28 A CB -1.156 17.855 19.000 0.019 0.000 0.805 28 A HN 0.823 8.973 8.150 -0.000 0.000 0.449 29 G N -1.462 107.383 108.800 0.074 0.000 2.776 29 G HA2 0.336 4.293 3.960 -0.004 0.000 0.209 29 G HA3 0.336 4.293 3.960 -0.004 0.000 0.209 29 G C 1.040 175.916 174.900 -0.039 0.000 1.145 29 G CA 0.554 45.704 45.100 0.083 0.000 0.791 29 G HN 1.672 9.962 8.290 -0.000 0.000 0.530 30 G N -0.459 108.293 108.800 -0.081 0.000 2.215 30 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.198 30 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.198 30 G C -0.151 174.507 174.900 -0.405 0.000 1.047 30 G CA -0.201 44.764 45.100 -0.225 0.000 0.747 30 G HN 0.635 8.925 8.290 -0.000 0.000 0.495 31 H N -0.454 118.625 119.070 0.015 0.000 2.679 31 H HA 0.482 5.036 4.556 -0.004 0.000 0.367 31 H C -0.212 175.137 175.328 0.035 0.000 1.162 31 H CA -0.662 55.401 56.048 0.026 0.000 1.181 31 H CB 1.971 31.749 29.762 0.027 0.000 1.693 31 H HN 0.370 8.650 8.280 -0.000 0.000 0.538 32 E N 1.949 122.239 120.200 0.151 0.000 2.223 32 E HA 0.335 4.683 4.350 -0.004 0.000 0.282 32 E C -1.166 175.531 176.600 0.162 0.000 1.046 32 E CA -0.467 56.007 56.400 0.124 0.000 0.857 32 E CB 0.549 30.310 29.700 0.103 0.000 1.055 32 E HN 0.206 8.566 8.360 -0.000 0.000 0.409 33 V N 4.013 124.008 119.914 0.136 0.000 2.588 33 V HA 0.347 4.465 4.120 -0.004 0.000 0.304 33 V C -0.260 175.907 176.094 0.122 0.000 1.042 33 V CA -0.836 61.538 62.300 0.123 0.000 0.877 33 V CB 2.159 34.034 31.823 0.088 0.000 0.996 33 V HN 0.707 8.897 8.190 -0.000 0.000 0.425 34 T N 5.634 120.258 114.554 0.117 0.000 2.792 34 T HA 0.527 4.874 4.350 -0.004 0.000 0.280 34 T C -0.565 174.180 174.700 0.075 0.000 0.990 34 T CA -0.340 61.825 62.100 0.108 0.000 0.960 34 T CB 1.297 70.258 68.868 0.155 0.000 0.939 34 T HN 0.398 8.638 8.240 -0.000 0.000 0.439 35 L N 4.434 125.723 121.223 0.110 0.000 2.264 35 L HA 0.614 4.951 4.340 -0.004 0.000 0.289 35 L C -1.173 175.799 176.870 0.169 0.000 1.044 35 L CA -0.830 54.116 54.840 0.177 0.000 0.807 35 L CB 1.141 43.314 42.059 0.190 0.000 1.192 35 L HN 0.461 8.691 8.230 -0.000 0.000 0.425 36 L N 5.641 126.952 121.223 0.146 0.000 2.409 36 L HA 0.453 4.791 4.340 -0.004 0.000 0.272 36 L C -0.422 176.269 176.870 -0.300 0.000 0.980 36 L CA -0.279 54.556 54.840 -0.007 0.000 0.826 36 L CB 1.691 43.731 42.059 -0.032 0.000 1.268 36 L HN 0.471 8.701 8.230 -0.000 0.000 0.407 37 N N 3.287 121.734 118.700 -0.423 0.000 2.497 37 N HA 0.229 4.967 4.740 -0.004 0.000 0.271 37 N C 0.899 176.151 175.510 -0.430 0.000 1.142 37 N CA 0.671 53.230 53.050 -0.819 0.000 0.965 37 N CB 2.045 40.311 38.487 -0.367 0.000 1.077 37 N HN 0.868 9.248 8.380 -0.000 0.000 0.462 38 A N 4.049 126.632 122.820 -0.395 0.000 2.024 38 A HA -0.114 4.204 4.320 -0.004 0.000 0.220 38 A C 2.075 179.579 177.584 -0.134 0.000 1.164 38 A CA 1.877 53.806 52.037 -0.180 0.000 0.643 38 A CB -0.752 18.220 19.000 -0.047 0.000 0.806 38 A HN 0.800 8.950 8.150 -0.000 0.000 0.451 39 A N 0.154 122.897 122.820 -0.128 0.000 1.978 39 A HA -0.139 4.178 4.320 -0.004 0.000 0.220 39 A C 1.524 179.065 177.584 -0.072 0.000 1.170 39 A CA 1.652 53.640 52.037 -0.081 0.000 0.636 39 A CB -0.257 18.704 19.000 -0.064 0.000 0.810 39 A HN 0.524 8.674 8.150 -0.000 0.000 0.448 40 E N -0.438 119.712 120.200 -0.084 0.000 2.499 40 E HA 0.486 4.834 4.350 -0.004 0.000 0.199 40 E C 0.199 176.765 176.600 -0.058 0.000 1.016 40 E CA 0.506 56.872 56.400 -0.057 0.000 0.933 40 E CB -0.349 29.327 29.700 -0.040 0.000 1.050 40 E HN 0.496 8.856 8.360 -0.000 0.000 0.462 41 A N 0.681 123.454 122.820 -0.078 0.000 2.330 41 A HA 0.697 5.015 4.320 -0.004 0.000 0.329 41 A C -0.271 177.271 177.584 -0.069 0.000 1.135 41 A CA -0.594 51.399 52.037 -0.073 0.000 0.817 41 A CB 1.229 20.169 19.000 -0.101 0.000 1.269 41 A HN 0.030 8.180 8.150 -0.000 0.000 0.469 42 S N 0.086 115.752 115.700 -0.056 0.000 2.561 42 S HA 0.528 4.995 4.470 -0.004 0.000 0.303 42 S C 0.857 175.422 174.600 -0.059 0.000 1.110 42 S CA 0.038 58.206 58.200 -0.053 0.000 1.034 42 S CB 1.741 64.921 63.200 -0.033 0.000 1.010 42 S HN 1.224 9.534 8.310 -0.000 0.000 0.482 43 A N 1.972 124.746 122.820 -0.077 0.000 2.014 43 A HA 0.200 4.517 4.320 -0.004 0.000 0.218 43 A C 1.131 178.683 177.584 -0.052 0.000 1.163 43 A CA 1.119 53.106 52.037 -0.082 0.000 0.652 43 A CB -1.230 17.705 19.000 -0.109 0.000 0.808 43 A HN 0.951 9.101 8.150 -0.000 0.000 0.449 44 D N -0.102 120.274 120.400 -0.040 0.000 2.382 44 D HA 0.374 5.011 4.640 -0.004 0.000 0.259 44 D C 0.282 176.575 176.300 -0.012 0.000 1.224 44 D CA 0.238 54.221 54.000 -0.027 0.000 0.894 44 D CB -1.065 39.720 40.800 -0.025 0.000 1.127 44 D HN 0.513 8.883 8.370 -0.000 0.000 0.487 45 N N 0.054 118.750 118.700 -0.006 0.000 2.735 45 N HA -0.204 4.534 4.740 -0.004 0.000 0.248 45 N C 1.122 176.654 175.510 0.037 0.000 1.083 45 N CA 0.302 53.359 53.050 0.011 0.000 0.703 45 N CB -0.563 37.929 38.487 0.007 0.000 1.005 45 N HN 0.550 8.930 8.380 -0.000 0.000 0.550 46 L N 0.168 121.412 121.223 0.035 0.000 2.056 46 L HA 0.080 4.417 4.340 -0.004 0.000 0.207 46 L C 2.141 179.104 176.870 0.154 0.000 1.078 46 L CA 2.450 57.329 54.840 0.066 0.000 0.749 46 L CB -0.674 41.389 42.059 0.007 0.000 0.901 46 L HN 0.334 8.564 8.230 -0.000 0.000 0.433 47 A N -1.336 121.563 122.820 0.132 0.000 2.235 47 A HA -0.023 4.295 4.320 -0.004 0.000 0.208 47 A C 0.413 178.134 177.584 0.228 0.000 1.172 47 A CA 0.079 52.245 52.037 0.216 0.000 0.786 47 A CB -0.982 18.091 19.000 0.121 0.000 0.804 47 A HN 0.453 8.603 8.150 -0.000 0.000 0.479 48 D N -0.009 120.464 120.400 0.122 0.000 2.434 48 D HA 0.389 5.027 4.640 -0.004 0.000 0.252 48 D C 1.300 177.534 176.300 -0.110 0.000 1.185 48 D CA 1.603 55.615 54.000 0.021 0.000 0.886 48 D CB 0.492 41.293 40.800 0.001 0.000 1.148 48 D HN 0.407 8.777 8.370 -0.000 0.000 0.483 49 G N 1.609 110.330 108.800 -0.132 0.000 2.176 49 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.253 49 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.253 49 G C -0.160 174.516 174.900 -0.374 0.000 0.979 49 G CA -0.124 44.824 45.100 -0.254 0.000 0.641 49 G HN 0.430 8.720 8.290 -0.000 0.000 0.530 50 Y N 0.652 120.967 120.300 0.024 0.000 2.420 50 Y HA 0.532 5.080 4.550 -0.002 0.000 0.334 50 Y C 1.111 177.028 175.900 0.028 0.000 1.094 50 Y CA -0.844 57.275 58.100 0.031 0.000 1.126 50 Y CB 1.315 39.796 38.460 0.036 0.000 1.217 50 Y HN 0.019 8.299 8.280 -0.000 0.000 0.462 51 D N 1.161 121.679 120.400 0.196 0.000 2.366 51 D HA 0.268 4.905 4.640 -0.004 0.000 0.205 51 D C -0.088 176.275 176.300 0.106 0.000 1.022 51 D CA 0.540 54.610 54.000 0.116 0.000 0.868 51 D CB 0.681 41.534 40.800 0.089 0.000 0.953 51 D HN 0.448 8.818 8.370 -0.000 0.000 0.514 52 A N 0.563 123.458 122.820 0.125 0.000 2.547 52 A HA 0.539 4.856 4.320 -0.004 0.000 0.297 52 A C -1.250 176.373 177.584 0.065 0.000 1.056 52 A CA -0.525 51.556 52.037 0.072 0.000 0.688 52 A CB 1.977 20.990 19.000 0.022 0.000 1.282 52 A HN -0.095 8.055 8.150 -0.000 0.000 0.400 53 V N 2.995 122.943 119.914 0.056 0.000 2.443 53 V HA 0.406 4.524 4.120 -0.004 0.000 0.293 53 V C -0.616 175.544 176.094 0.109 0.000 1.021 53 V CA -0.249 62.076 62.300 0.041 0.000 0.848 53 V CB 1.340 33.185 31.823 0.035 0.000 0.998 53 V HN 0.734 8.924 8.190 -0.000 0.000 0.424 54 L N 5.852 127.172 121.223 0.162 0.000 2.262 54 L HA 0.626 4.963 4.340 -0.004 0.000 0.288 54 L C -0.244 176.870 176.870 0.405 0.000 1.035 54 L CA -0.112 54.924 54.840 0.326 0.000 0.820 54 L CB 1.150 43.440 42.059 0.384 0.000 1.204 54 L HN 0.513 8.743 8.230 -0.000 0.000 0.424 55 M N 2.281 122.013 119.600 0.219 0.000 2.508 55 M HA 0.778 5.256 4.480 -0.004 0.000 0.327 55 M C 0.122 176.017 176.300 -0.676 0.000 1.160 55 M CA -0.437 54.873 55.300 0.017 0.000 0.980 55 M CB 2.513 35.229 32.600 0.194 0.000 1.693 55 M HN 0.651 8.941 8.290 -0.000 0.000 0.452 56 G N 0.966 109.138 108.800 -1.047 0.000 2.702 56 G HA2 0.669 4.626 3.960 -0.004 0.000 0.296 56 G HA3 0.669 4.626 3.960 -0.004 0.000 0.296 56 G C -1.752 172.544 174.900 -1.006 0.000 1.463 56 G CA -0.650 43.550 45.100 -1.501 0.000 0.890 56 G HN 1.156 9.446 8.290 -0.000 0.000 0.534 57 C N -0.054 118.747 119.300 -0.831 0.000 3.306 57 C HA 0.924 5.382 4.460 -0.004 0.000 0.335 57 C C 0.323 175.108 174.990 -0.342 0.000 1.382 57 C CA -0.187 58.518 59.018 -0.522 0.000 1.254 57 C CB 1.215 28.515 27.740 -0.733 0.000 1.555 57 C HN 1.599 9.829 8.230 -0.000 0.000 0.463 58 S N 1.616 117.228 115.700 -0.147 0.000 2.632 58 S HA 0.784 5.252 4.470 -0.004 0.000 0.271 58 S C -0.034 174.407 174.600 -0.264 0.000 1.260 58 S CA 0.186 58.266 58.200 -0.200 0.000 1.010 58 S CB 1.183 64.357 63.200 -0.044 0.000 0.965 58 S HN 2.221 10.531 8.310 -0.000 0.000 0.534 59 A N 0.270 122.773 122.820 -0.529 0.000 2.337 59 A HA 0.723 5.040 4.320 -0.004 0.000 0.331 59 A C -0.922 176.214 177.584 -0.748 0.000 1.137 59 A CA -0.977 50.813 52.037 -0.412 0.000 0.807 59 A CB 0.483 19.293 19.000 -0.317 0.000 1.250 59 A HN 1.025 9.175 8.150 -0.000 0.000 0.468 60 W N 1.138 122.340 121.300 -0.164 0.000 2.007 60 W HA 0.413 5.070 4.660 -0.004 0.000 0.301 60 W C 0.791 177.247 176.519 -0.105 0.000 0.887 60 W CA 0.217 57.472 57.345 -0.150 0.000 1.625 60 W CB 0.782 30.175 29.460 -0.112 0.000 1.078 60 W HN 0.956 9.136 8.180 -0.000 0.000 0.502 61 G N 0.030 108.833 108.800 0.004 0.000 2.537 61 G HA2 0.551 4.509 3.960 -0.004 0.000 0.323 61 G HA3 0.551 4.509 3.960 -0.004 0.000 0.323 61 G C 0.260 175.199 174.900 0.066 0.000 1.207 61 G CA -0.433 44.684 45.100 0.028 0.000 0.976 61 G HN -0.167 8.123 8.290 -0.000 0.000 0.487 62 M N -0.261 119.413 119.600 0.124 0.000 2.643 62 M HA 0.184 4.662 4.480 -0.004 0.000 0.209 62 M C 2.791 179.234 176.300 0.238 0.000 1.328 62 M CA 1.112 56.534 55.300 0.202 0.000 1.305 62 M CB -0.808 31.900 32.600 0.179 0.000 1.048 62 M HN 0.640 8.930 8.290 -0.000 0.000 0.504 63 E N 0.984 121.285 120.200 0.167 0.000 2.268 63 E HA -0.069 4.279 4.350 -0.004 0.000 0.195 63 E C -0.108 176.642 176.600 0.250 0.000 0.995 63 E CA 1.256 57.768 56.400 0.187 0.000 0.836 63 E CB -0.605 29.159 29.700 0.106 0.000 0.763 63 E HN 0.553 8.913 8.360 -0.000 0.000 0.491 64 D N -1.983 118.463 120.400 0.076 0.000 2.299 64 D HA 0.511 5.149 4.640 -0.004 0.000 0.243 64 D C -0.817 175.231 176.300 -0.421 0.000 0.982 64 D CA -0.661 53.278 54.000 -0.101 0.000 0.924 64 D CB 1.900 42.672 40.800 -0.046 0.000 1.238 64 D HN 0.240 8.610 8.370 -0.000 0.000 0.484 65 L N 1.505 122.360 121.223 -0.614 0.000 2.319 65 L HA 0.369 4.707 4.340 -0.004 0.000 0.280 65 L C -0.561 176.163 176.870 -0.244 0.000 1.099 65 L CA 0.331 54.839 54.840 -0.554 0.000 0.828 65 L CB 0.595 42.367 42.059 -0.478 0.000 1.150 65 L HN 0.356 8.586 8.230 -0.000 0.000 0.442 66 E N 4.685 124.782 120.200 -0.172 0.000 2.260 66 E HA 0.326 4.673 4.350 -0.004 0.000 0.266 66 E C -1.467 175.116 176.600 -0.029 0.000 0.887 66 E CA -0.855 55.505 56.400 -0.067 0.000 0.777 66 E CB 1.148 30.848 29.700 -0.001 0.000 1.205 66 E HN 0.447 8.807 8.360 -0.000 0.000 0.414 67 L N 2.356 123.552 121.223 -0.045 0.000 2.439 67 L HA 0.223 4.560 4.340 -0.004 0.000 0.261 67 L C 0.802 177.762 176.870 0.149 0.000 1.153 67 L CA 0.075 54.910 54.840 -0.008 0.000 0.808 67 L CB 0.540 42.552 42.059 -0.079 0.000 1.126 67 L HN 0.668 8.898 8.230 -0.000 0.000 0.460 68 Q N 1.373 121.310 119.800 0.228 0.000 2.283 68 Q HA -0.090 4.247 4.340 -0.004 0.000 0.301 68 Q C 0.494 176.533 176.000 0.066 0.000 1.063 68 Q CA 0.142 56.070 55.803 0.209 0.000 0.952 68 Q CB 0.729 29.612 28.738 0.241 0.000 1.166 68 Q HN 0.498 8.768 8.270 -0.000 0.000 0.381 69 D N 3.406 123.762 120.400 -0.074 0.000 2.157 69 D HA -0.233 4.405 4.640 -0.004 0.000 0.191 69 D C 0.809 177.100 176.300 -0.014 0.000 1.004 69 D CA 1.759 55.719 54.000 -0.066 0.000 0.854 69 D CB 0.218 40.937 40.800 -0.136 0.000 0.936 69 D HN 0.619 8.989 8.370 -0.000 0.000 0.446 70 D N -0.647 119.752 120.400 -0.000 0.000 2.194 70 D HA -0.084 4.553 4.640 -0.004 0.000 0.204 70 D C 1.886 178.219 176.300 0.054 0.000 0.964 70 D CA 0.274 54.278 54.000 0.006 0.000 0.846 70 D CB -0.309 40.486 40.800 -0.009 0.000 0.962 70 D HN 0.211 8.581 8.370 -0.000 0.000 0.490 71 F N 1.770 121.697 119.950 -0.038 0.000 2.335 71 F HA 0.144 4.669 4.527 -0.003 0.000 0.296 71 F C 2.265 178.080 175.800 0.024 0.000 1.091 71 F CA 0.510 58.498 58.000 -0.021 0.000 1.399 71 F CB 0.029 39.010 39.000 -0.032 0.000 1.067 71 F HN -0.126 8.174 8.300 -0.000 0.000 0.520 72 A N 1.866 124.802 122.820 0.194 0.000 1.903 72 A HA -0.207 4.111 4.320 -0.004 0.000 0.219 72 A C -0.161 177.484 177.584 0.102 0.000 1.191 72 A CA 2.092 54.223 52.037 0.157 0.000 0.638 72 A CB -2.365 16.690 19.000 0.092 0.000 0.823 72 A HN 0.365 8.515 8.150 -0.000 0.000 0.451 73 P HA -0.138 4.282 4.420 -0.000 0.000 0.216 73 P C 1.333 178.587 177.300 -0.077 0.000 1.150 73 P CA 0.986 64.073 63.100 -0.021 0.000 0.837 73 P CB -0.148 31.529 31.700 -0.038 0.000 0.786 74 L N -1.690 119.427 121.223 -0.176 0.000 2.093 74 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 74 L C 2.685 179.388 176.870 -0.278 0.000 1.085 74 L CA 1.464 56.131 54.840 -0.289 0.000 0.755 74 L CB -1.617 40.143 42.059 -0.499 0.000 0.904 74 L HN -0.139 8.091 8.230 -0.000 0.000 0.435 75 F N 0.740 120.456 119.950 -0.390 0.000 2.069 75 F HA -0.295 4.230 4.527 -0.003 0.000 0.298 75 F C 2.292 178.044 175.800 -0.079 0.000 1.113 75 F CA 1.783 59.686 58.000 -0.161 0.000 1.214 75 F CB -0.118 38.910 39.000 0.047 0.000 0.978 75 F HN 0.165 8.465 8.300 -0.000 0.000 0.474 76 D N 0.291 120.680 120.400 -0.019 0.000 2.123 76 D HA -0.196 4.441 4.640 -0.004 0.000 0.196 76 D C 1.296 177.499 176.300 -0.162 0.000 0.992 76 D CA 1.641 55.585 54.000 -0.092 0.000 0.833 76 D CB -0.506 40.299 40.800 0.009 0.000 0.954 76 D HN 0.536 8.906 8.370 -0.000 0.000 0.455 77 E N -0.131 119.983 120.200 -0.143 0.000 2.311 77 E HA 0.129 4.476 4.350 -0.004 0.000 0.198 77 E C 1.334 177.843 176.600 -0.151 0.000 1.115 77 E CA -0.343 55.979 56.400 -0.130 0.000 1.140 77 E CB 0.138 29.779 29.700 -0.099 0.000 1.204 77 E HN 0.210 8.570 8.360 -0.000 0.000 0.446 78 M N 0.548 120.020 119.600 -0.214 0.000 2.374 78 M HA -0.156 4.321 4.480 -0.004 0.000 0.264 78 M C 2.069 178.291 176.300 -0.130 0.000 1.067 78 M CA 1.319 56.504 55.300 -0.192 0.000 1.103 78 M CB 0.149 32.580 32.600 -0.281 0.000 1.402 78 M HN 0.142 8.432 8.290 -0.000 0.000 0.444 79 E N 0.155 120.280 120.200 -0.125 0.000 2.265 79 E HA -0.213 4.135 4.350 -0.004 0.000 0.196 79 E C 0.888 177.451 176.600 -0.062 0.000 0.996 79 E CA 1.171 57.521 56.400 -0.084 0.000 0.832 79 E CB 0.092 29.743 29.700 -0.081 0.000 0.756 79 E HN 0.542 8.902 8.360 -0.000 0.000 0.491 80 N N -0.253 118.408 118.700 -0.066 0.000 2.446 80 N HA 0.015 4.752 4.740 -0.004 0.000 0.179 80 N C 1.354 176.841 175.510 -0.038 0.000 1.054 80 N CA 0.560 53.581 53.050 -0.049 0.000 0.905 80 N CB 0.037 38.493 38.487 -0.052 0.000 0.973 80 N HN 0.250 8.630 8.380 -0.000 0.000 0.448 81 M N -0.767 118.807 119.600 -0.043 0.000 2.319 81 M HA 0.088 4.565 4.480 -0.004 0.000 0.265 81 M C 0.618 176.919 176.300 0.001 0.000 1.068 81 M CA 0.783 56.069 55.300 -0.024 0.000 1.118 81 M CB 0.025 32.605 32.600 -0.033 0.000 1.395 81 M HN 0.212 8.502 8.290 -0.000 0.000 0.435 82 G N 0.945 109.743 108.800 -0.003 0.000 2.303 82 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.260 82 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.260 82 G C 0.116 175.029 174.900 0.021 0.000 1.106 82 G CA -0.533 44.573 45.100 0.009 0.000 0.900 82 G HN 0.235 8.525 8.290 -0.000 0.000 0.495 83 L N -0.018 121.213 121.223 0.013 0.000 2.509 83 L HA 0.270 4.607 4.340 -0.004 0.000 0.222 83 L C 1.801 178.684 176.870 0.022 0.000 1.123 83 L CA 0.874 55.728 54.840 0.023 0.000 0.856 83 L CB -0.554 41.515 42.059 0.016 0.000 0.985 83 L HN 0.539 8.769 8.230 -0.000 0.000 0.456 84 K N 0.449 120.857 120.400 0.013 0.000 2.491 84 K HA 0.175 4.492 4.320 -0.004 0.000 0.279 84 K C 1.203 177.814 176.600 0.017 0.000 1.026 84 K CA 0.898 57.192 56.287 0.012 0.000 1.070 84 K CB 0.052 32.555 32.500 0.006 0.000 0.887 84 K HN 0.331 8.581 8.250 -0.000 0.000 0.481 85 G N 2.719 111.530 108.800 0.018 0.000 2.166 85 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.260 85 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.260 85 G C -0.162 174.755 174.900 0.028 0.000 0.986 85 G CA 0.693 45.805 45.100 0.020 0.000 0.683 85 G HN 0.540 8.830 8.290 -0.000 0.000 0.527 86 K N 0.284 120.705 120.400 0.034 0.000 2.087 86 K HA 0.632 4.950 4.320 -0.004 0.000 0.255 86 K C 0.626 177.251 176.600 0.042 0.000 0.988 86 K CA -0.398 55.916 56.287 0.045 0.000 0.915 86 K CB 0.708 33.243 32.500 0.059 0.000 1.043 86 K HN 0.221 8.471 8.250 -0.000 0.000 0.457 87 K N 1.550 121.975 120.400 0.043 0.000 2.174 87 K HA 0.467 4.785 4.320 -0.004 0.000 0.275 87 K C -0.849 175.778 176.600 0.046 0.000 1.015 87 K CA -0.563 55.745 56.287 0.035 0.000 0.933 87 K CB 0.887 33.399 32.500 0.020 0.000 1.025 87 K HN 0.341 8.591 8.250 -0.000 0.000 0.463 88 L N 1.102 122.356 121.223 0.053 0.000 2.434 88 L HA 0.735 5.073 4.340 -0.004 0.000 0.260 88 L C -1.842 175.089 176.870 0.101 0.000 0.983 88 L CA -0.358 54.529 54.840 0.079 0.000 0.820 88 L CB 2.087 44.195 42.059 0.082 0.000 1.361 88 L HN 0.798 9.028 8.230 -0.000 0.000 0.410 89 A N 2.853 125.768 122.820 0.158 0.000 2.539 89 A HA 0.977 5.294 4.320 -0.004 0.000 0.296 89 A C -1.423 176.344 177.584 0.304 0.000 1.073 89 A CA -0.087 52.099 52.037 0.247 0.000 0.700 89 A CB 1.758 20.923 19.000 0.275 0.000 1.296 89 A HN 1.067 9.217 8.150 -0.000 0.000 0.405 90 A N 0.474 123.457 122.820 0.270 0.000 2.356 90 A HA 0.989 5.307 4.320 -0.004 0.000 0.323 90 A C -0.670 176.951 177.584 0.062 0.000 1.119 90 A CA -0.495 51.592 52.037 0.084 0.000 0.790 90 A CB 0.597 19.586 19.000 -0.019 0.000 1.273 90 A HN 1.869 10.020 8.150 -0.000 0.000 0.452 91 F N -1.642 118.207 119.950 -0.168 0.000 2.662 91 F HA 0.928 5.452 4.527 -0.005 0.000 0.312 91 F C -0.329 175.312 175.800 -0.265 0.000 1.113 91 F CA -0.736 57.073 58.000 -0.318 0.000 0.951 91 F CB 1.520 40.324 39.000 -0.326 0.000 1.344 91 F HN 1.121 9.421 8.300 -0.000 0.000 0.462 92 A N 0.832 123.573 122.820 -0.131 0.000 2.599 92 A HA 0.647 4.964 4.320 -0.004 0.000 0.294 92 A C -1.558 175.932 177.584 -0.156 0.000 1.055 92 A CA -0.395 51.516 52.037 -0.211 0.000 0.683 92 A CB 1.198 19.999 19.000 -0.331 0.000 1.278 92 A HN 1.210 9.361 8.150 -0.000 0.000 0.412 93 S N -0.098 115.520 115.700 -0.137 0.000 2.565 93 S HA 0.856 5.324 4.470 -0.004 0.000 0.290 93 S C 0.289 174.769 174.600 -0.201 0.000 1.150 93 S CA 0.430 58.559 58.200 -0.119 0.000 1.058 93 S CB 1.251 64.418 63.200 -0.055 0.000 1.032 93 S HN 2.169 10.479 8.310 -0.000 0.000 0.510 94 G N 1.581 110.293 108.800 -0.146 0.000 2.782 94 G HA2 0.546 4.504 3.960 -0.004 0.000 0.304 94 G HA3 0.546 4.504 3.960 -0.004 0.000 0.304 94 G C -2.087 172.890 174.900 0.129 0.000 1.315 94 G CA -0.450 44.576 45.100 -0.124 0.000 0.791 94 G HN 0.637 8.927 8.290 -0.000 0.000 0.519 95 D N -0.775 119.774 120.400 0.248 0.000 2.970 95 D HA 0.320 4.958 4.640 -0.004 0.000 0.230 95 D C 0.858 177.303 176.300 0.241 0.000 1.276 95 D CA -0.590 53.549 54.000 0.231 0.000 0.910 95 D CB 2.042 42.962 40.800 0.200 0.000 1.590 95 D HN 0.236 8.606 8.370 -0.000 0.000 0.551 96 M N 1.674 121.199 119.600 -0.125 0.000 2.476 96 M HA -0.035 4.443 4.480 -0.004 0.000 0.262 96 M C 1.298 177.521 176.300 -0.128 0.000 1.079 96 M CA 0.676 55.752 55.300 -0.374 0.000 1.104 96 M CB 0.285 32.545 32.600 -0.566 0.000 1.409 96 M HN 0.365 8.655 8.290 -0.000 0.000 0.467 97 E N -0.090 120.078 120.200 -0.052 0.000 2.265 97 E HA -0.091 4.256 4.350 -0.004 0.000 0.196 97 E C -0.212 176.278 176.600 -0.184 0.000 0.996 97 E CA 1.031 57.347 56.400 -0.140 0.000 0.832 97 E CB -0.164 29.401 29.700 -0.226 0.000 0.756 97 E HN 0.475 8.835 8.360 -0.000 0.000 0.491 98 Y N 0.907 121.189 120.300 -0.030 0.000 2.387 98 Y HA 0.204 4.752 4.550 -0.004 0.000 0.330 98 Y C 1.013 176.919 175.900 0.010 0.000 1.133 98 Y CA -0.880 57.215 58.100 -0.008 0.000 1.152 98 Y CB 0.999 39.449 38.460 -0.016 0.000 1.215 98 Y HN -0.213 8.067 8.280 -0.000 0.000 0.466 99 E N 0.595 120.904 120.200 0.181 0.000 2.409 99 E HA 0.016 4.363 4.350 -0.004 0.000 0.257 99 E C -0.736 175.944 176.600 0.133 0.000 1.150 99 E CA -0.066 56.374 56.400 0.067 0.000 0.942 99 E CB 0.037 29.755 29.700 0.029 0.000 0.979 99 E HN 0.721 9.081 8.360 -0.000 0.000 0.447 100 H N -1.273 117.830 119.070 0.055 0.000 2.713 100 H HA -0.241 4.312 4.556 -0.004 0.000 0.311 100 H C -0.736 174.594 175.328 0.003 0.000 1.175 100 H CA 0.319 56.374 56.048 0.011 0.000 1.143 100 H CB -2.106 27.638 29.762 -0.031 0.000 1.434 100 H HN 0.363 8.643 8.280 -0.000 0.000 0.418 101 Y N 0.591 120.890 120.300 -0.001 0.000 2.804 101 Y HA 0.016 4.564 4.550 -0.003 0.000 0.338 101 Y C 0.779 176.642 175.900 -0.061 0.000 1.252 101 Y CA 0.081 58.160 58.100 -0.035 0.000 1.576 101 Y CB -0.164 38.277 38.460 -0.033 0.000 1.223 101 Y HN 0.626 8.906 8.280 -0.000 0.000 0.536 102 C N 4.438 123.378 119.300 -0.600 0.000 4.114 102 C HA -0.222 4.236 4.460 -0.004 0.000 0.300 102 C C 2.081 176.882 174.990 -0.315 0.000 1.423 102 C CA 0.789 59.479 59.018 -0.546 0.000 2.034 102 C CB -2.330 24.956 27.740 -0.757 0.000 1.299 102 C HN 1.180 9.410 8.230 -0.000 0.000 0.727 103 G N 0.008 108.688 108.800 -0.200 0.000 2.462 103 G HA2 0.027 3.984 3.960 -0.004 0.000 0.220 103 G HA3 0.027 3.984 3.960 -0.004 0.000 0.220 103 G C 1.574 176.367 174.900 -0.178 0.000 1.121 103 G CA 0.985 46.019 45.100 -0.111 0.000 0.758 103 G HN 1.075 9.365 8.290 -0.000 0.000 0.559 104 A N 0.188 122.849 122.820 -0.265 0.000 1.933 104 A HA 0.079 4.397 4.320 -0.004 0.000 0.218 104 A C 2.598 180.039 177.584 -0.238 0.000 1.175 104 A CA 1.717 53.563 52.037 -0.319 0.000 0.628 104 A CB -0.551 18.192 19.000 -0.427 0.000 0.814 104 A HN 0.246 8.396 8.150 -0.000 0.000 0.444 105 V N 1.247 121.030 119.914 -0.219 0.000 2.219 105 V HA -0.198 3.919 4.120 -0.004 0.000 0.248 105 V C 0.027 176.084 176.094 -0.060 0.000 1.053 105 V CA 2.609 64.821 62.300 -0.146 0.000 1.009 105 V CB -1.690 30.034 31.823 -0.164 0.000 0.636 105 V HN 0.474 8.664 8.190 -0.000 0.000 0.445 106 P HA -0.126 4.294 4.420 -0.000 0.000 0.220 106 P C 1.524 178.850 177.300 0.043 0.000 1.148 106 P CA 2.093 65.197 63.100 0.007 0.000 0.803 106 P CB -0.051 31.653 31.700 0.006 0.000 0.782 107 A N -0.025 122.815 122.820 0.033 0.000 1.898 107 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 107 A C 2.363 180.110 177.584 0.271 0.000 1.181 107 A CA 1.178 53.285 52.037 0.118 0.000 0.620 107 A CB -1.431 17.552 19.000 -0.028 0.000 0.819 107 A HN 0.104 8.254 8.150 -0.000 0.000 0.442 108 I N -0.689 120.012 120.570 0.218 0.000 2.193 108 I HA -0.224 3.944 4.170 -0.004 0.000 0.240 108 I C 2.522 178.743 176.117 0.174 0.000 1.084 108 I CA 1.468 62.950 61.300 0.303 0.000 1.365 108 I CB -0.430 37.671 38.000 0.168 0.000 1.064 108 I HN 0.401 8.611 8.210 -0.000 0.000 0.410 109 E N 0.577 120.840 120.200 0.105 0.000 2.070 109 E HA -0.310 4.037 4.350 -0.004 0.000 0.197 109 E C 2.106 178.751 176.600 0.076 0.000 1.004 109 E CA 1.775 58.224 56.400 0.082 0.000 0.805 109 E CB -0.201 29.536 29.700 0.062 0.000 0.744 109 E HN 0.512 8.872 8.360 -0.000 0.000 0.451 110 E N 1.522 121.772 120.200 0.083 0.000 2.051 110 E HA -0.277 4.070 4.350 -0.004 0.000 0.192 110 E C 2.017 178.654 176.600 0.062 0.000 0.991 110 E CA 1.431 57.873 56.400 0.070 0.000 0.799 110 E CB -0.115 29.633 29.700 0.080 0.000 0.748 110 E HN 0.062 8.422 8.360 -0.000 0.000 0.449 111 K N 0.170 120.618 120.400 0.080 0.000 2.097 111 K HA -0.032 4.285 4.320 -0.004 0.000 0.205 111 K C 2.105 178.703 176.600 -0.003 0.000 1.050 111 K CA 1.114 57.407 56.287 0.010 0.000 0.938 111 K CB -0.140 32.319 32.500 -0.067 0.000 0.718 111 K HN 0.213 8.463 8.250 -0.000 0.000 0.442 112 A N 0.700 123.541 122.820 0.035 0.000 1.970 112 A HA -0.065 4.253 4.320 -0.004 0.000 0.216 112 A C 2.042 179.641 177.584 0.025 0.000 1.170 112 A CA 0.976 53.030 52.037 0.029 0.000 0.645 112 A CB -0.351 18.683 19.000 0.058 0.000 0.816 112 A HN 0.265 8.415 8.150 -0.000 0.000 0.447 113 R N -0.504 120.015 120.500 0.032 0.000 2.073 113 R HA -0.115 4.222 4.340 -0.004 0.000 0.234 113 R C 2.264 178.573 176.300 0.015 0.000 1.134 113 R CA 1.549 57.665 56.100 0.027 0.000 0.952 113 R CB -0.646 29.673 30.300 0.032 0.000 0.850 113 R HN 0.477 8.747 8.270 -0.000 0.000 0.433 114 G N 0.201 109.007 108.800 0.010 0.000 2.448 114 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.219 114 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.219 114 G C 1.172 176.067 174.900 -0.008 0.000 1.127 114 G CA 0.489 45.589 45.100 0.000 0.000 0.766 114 G HN 0.255 8.545 8.290 -0.000 0.000 0.552 115 L N 0.262 121.478 121.223 -0.012 0.000 2.612 115 L HA 0.288 4.625 4.340 -0.004 0.000 0.230 115 L C 1.929 178.796 176.870 -0.005 0.000 1.140 115 L CA 0.385 55.215 54.840 -0.017 0.000 0.896 115 L CB 0.078 42.119 42.059 -0.030 0.000 1.065 115 L HN 0.356 8.586 8.230 -0.000 0.000 0.447 116 G N -0.071 108.731 108.800 0.002 0.000 2.157 116 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.239 116 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.239 116 G C 0.394 175.302 174.900 0.014 0.000 0.982 116 G CA -0.000 45.104 45.100 0.007 0.000 0.650 116 G HN 0.483 8.773 8.290 -0.000 0.000 0.527 117 A N -0.094 122.736 122.820 0.018 0.000 2.332 117 A HA 0.635 4.952 4.320 -0.004 0.000 0.258 117 A C 0.493 178.094 177.584 0.028 0.000 1.087 117 A CA 0.478 52.531 52.037 0.026 0.000 0.802 117 A CB 0.512 19.532 19.000 0.034 0.000 1.042 117 A HN 0.610 8.760 8.150 -0.000 0.000 0.489 118 E N 1.473 121.691 120.200 0.030 0.000 2.055 118 E HA 0.379 4.726 4.350 -0.004 0.000 0.274 118 E C -0.732 175.890 176.600 0.035 0.000 0.949 118 E CA -0.531 55.886 56.400 0.028 0.000 0.775 118 E CB 0.967 30.682 29.700 0.024 0.000 1.097 118 E HN 0.618 8.978 8.360 -0.000 0.000 0.404 119 V N 5.905 125.843 119.914 0.040 0.000 2.408 119 V HA 0.173 4.290 4.120 -0.004 0.000 0.267 119 V C 0.937 177.057 176.094 0.043 0.000 1.047 119 V CA -0.089 62.242 62.300 0.052 0.000 0.937 119 V CB 0.414 32.276 31.823 0.065 0.000 0.999 119 V HN 0.751 8.941 8.190 -0.000 0.000 0.472 120 I N 3.709 124.300 120.570 0.036 0.000 3.059 120 I HA 0.275 4.443 4.170 -0.004 0.000 0.270 120 I C 0.833 176.957 176.117 0.012 0.000 1.238 120 I CA 0.515 61.822 61.300 0.012 0.000 1.478 120 I CB -0.484 37.508 38.000 -0.014 0.000 1.097 120 I HN 0.792 9.002 8.210 -0.000 0.000 0.455 121 C N -0.600 118.726 119.300 0.044 0.000 3.295 121 C HA 0.779 5.237 4.460 -0.004 0.000 0.341 121 C C 0.222 175.297 174.990 0.142 0.000 1.418 121 C CA -0.319 58.740 59.018 0.068 0.000 1.240 121 C CB 0.670 28.422 27.740 0.020 0.000 1.562 121 C HN 0.441 8.671 8.230 -0.000 0.000 0.457 122 E N 0.492 120.783 120.200 0.152 0.000 2.344 122 E HA 0.517 4.865 4.350 -0.004 0.000 0.270 122 E C 0.683 177.432 176.600 0.249 0.000 1.021 122 E CA 0.354 56.844 56.400 0.150 0.000 0.887 122 E CB 0.094 29.857 29.700 0.105 0.000 0.997 122 E HN 1.956 10.316 8.360 -0.000 0.000 0.429 123 G N 0.642 109.533 108.800 0.153 0.000 2.559 123 G HA2 0.379 4.337 3.960 -0.004 0.000 0.235 123 G HA3 0.379 4.337 3.960 -0.004 0.000 0.235 123 G C 0.074 174.864 174.900 -0.183 0.000 1.266 123 G CA -0.237 44.892 45.100 0.049 0.000 0.847 123 G HN 0.806 9.096 8.290 -0.000 0.000 0.583 124 L N 0.409 121.266 121.223 -0.611 0.000 2.305 124 L HA 0.510 4.848 4.340 -0.004 0.000 0.281 124 L C 0.112 176.791 176.870 -0.317 0.000 1.085 124 L CA -0.108 54.363 54.840 -0.616 0.000 0.813 124 L CB 0.786 42.164 42.059 -1.135 0.000 1.157 124 L HN 0.454 8.684 8.230 -0.000 0.000 0.436 125 K N 6.753 127.026 120.400 -0.211 0.000 2.463 125 K HA 0.599 4.916 4.320 -0.004 0.000 0.255 125 K C -1.265 175.277 176.600 -0.097 0.000 0.942 125 K CA -0.427 55.732 56.287 -0.214 0.000 0.814 125 K CB 1.950 34.321 32.500 -0.216 0.000 1.122 125 K HN 0.565 8.815 8.250 -0.000 0.000 0.425 126 I N 1.365 121.881 120.570 -0.089 0.000 2.865 126 I HA 0.189 4.357 4.170 -0.004 0.000 0.302 126 I C -0.555 175.613 176.117 0.085 0.000 1.140 126 I CA -0.819 60.493 61.300 0.020 0.000 1.021 126 I CB 2.688 40.669 38.000 -0.030 0.000 1.233 126 I HN 0.495 8.705 8.210 -0.000 0.000 0.427 127 E N 3.246 123.529 120.200 0.138 0.000 2.167 127 E HA 0.490 4.837 4.350 -0.004 0.000 0.284 127 E C 0.276 176.907 176.600 0.050 0.000 1.016 127 E CA 0.294 56.770 56.400 0.126 0.000 0.817 127 E CB 1.267 31.019 29.700 0.087 0.000 1.080 127 E HN 0.832 9.192 8.360 -0.000 0.000 0.397 128 G N 4.147 112.967 108.800 0.033 0.000 2.542 128 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.235 128 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.235 128 G C -0.410 174.493 174.900 0.005 0.000 1.286 128 G CA -0.048 45.062 45.100 0.017 0.000 0.904 128 G HN 0.678 8.968 8.290 -0.000 0.000 0.577 129 D N -0.113 120.288 120.400 0.001 0.000 2.529 129 D HA 0.717 5.355 4.640 -0.004 0.000 0.273 129 D C 1.661 177.948 176.300 -0.021 0.000 1.197 129 D CA 0.716 54.709 54.000 -0.011 0.000 1.070 129 D CB 0.595 41.389 40.800 -0.010 0.000 1.134 129 D HN 1.340 9.710 8.370 -0.000 0.000 0.590 130 A N -0.120 122.677 122.820 -0.037 0.000 1.978 130 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 130 A C 1.996 179.563 177.584 -0.030 0.000 1.170 130 A CA 2.416 54.426 52.037 -0.045 0.000 0.636 130 A CB -1.128 17.832 19.000 -0.065 0.000 0.810 130 A HN 0.629 8.779 8.150 -0.000 0.000 0.448 131 S N 0.149 115.835 115.700 -0.023 0.000 2.561 131 S HA -0.061 4.406 4.470 -0.004 0.000 0.225 131 S C 1.748 176.343 174.600 -0.009 0.000 0.977 131 S CA 1.089 59.280 58.200 -0.015 0.000 0.926 131 S CB -0.565 62.627 63.200 -0.012 0.000 0.769 131 S HN 0.818 9.128 8.310 -0.000 0.000 0.533 132 S N 0.525 116.221 115.700 -0.007 0.000 2.461 132 S HA 0.057 4.525 4.470 -0.004 0.000 0.228 132 S C 0.557 175.157 174.600 -0.001 0.000 1.005 132 S CA 0.557 58.755 58.200 -0.002 0.000 0.942 132 S CB -0.174 63.028 63.200 0.003 0.000 0.776 132 S HN 0.450 8.760 8.310 -0.000 0.000 0.514 133 D N 1.377 121.775 120.400 -0.004 0.000 2.735 133 D HA 0.284 4.921 4.640 -0.004 0.000 0.291 133 D C -2.156 174.142 176.300 -0.003 0.000 1.205 133 D CA -1.769 52.230 54.000 -0.001 0.000 0.777 133 D CB 1.406 42.209 40.800 0.004 0.000 1.234 133 D HN 0.080 8.450 8.370 -0.000 0.000 0.520 134 P HA -0.070 4.350 4.420 -0.000 0.000 0.220 134 P C 0.738 178.041 177.300 0.004 0.000 1.148 134 P CA 0.760 63.858 63.100 -0.004 0.000 0.803 134 P CB 0.775 32.472 31.700 -0.005 0.000 0.782 135 D N 0.365 120.770 120.400 0.009 0.000 2.123 135 D HA -0.050 4.588 4.640 -0.004 0.000 0.200 135 D C 2.171 178.487 176.300 0.028 0.000 0.976 135 D CA 1.410 55.420 54.000 0.016 0.000 0.831 135 D CB -0.729 40.080 40.800 0.015 0.000 0.974 135 D HN 0.120 8.490 8.370 -0.000 0.000 0.469 136 A N 0.727 123.562 122.820 0.026 0.000 1.930 136 A HA -0.098 4.220 4.320 -0.004 0.000 0.217 136 A C 2.484 180.105 177.584 0.061 0.000 1.175 136 A CA 0.997 53.058 52.037 0.040 0.000 0.627 136 A CB -0.591 18.420 19.000 0.019 0.000 0.815 136 A HN 0.134 8.284 8.150 -0.000 0.000 0.443 137 V N -0.225 119.708 119.914 0.032 0.000 2.307 137 V HA -0.200 3.917 4.120 -0.004 0.000 0.245 137 V C 2.758 178.901 176.094 0.081 0.000 1.045 137 V CA 2.211 64.536 62.300 0.041 0.000 1.024 137 V CB -0.933 30.880 31.823 -0.018 0.000 0.651 137 V HN 0.541 8.731 8.190 -0.000 0.000 0.449 138 S N 0.536 116.262 115.700 0.043 0.000 2.365 138 S HA -0.247 4.220 4.470 -0.004 0.000 0.225 138 S C 2.240 176.867 174.600 0.045 0.000 1.039 138 S CA 1.699 59.918 58.200 0.033 0.000 1.033 138 S CB -0.611 62.600 63.200 0.018 0.000 0.887 138 S HN 0.661 8.971 8.310 -0.000 0.000 0.447 139 A N 0.792 123.649 122.820 0.063 0.000 1.877 139 A HA -0.071 4.247 4.320 -0.004 0.000 0.216 139 A C 1.947 179.585 177.584 0.089 0.000 1.186 139 A CA 1.534 53.609 52.037 0.064 0.000 0.620 139 A CB -0.900 18.142 19.000 0.070 0.000 0.822 139 A HN 0.529 8.679 8.150 -0.000 0.000 0.443 140 F N 0.840 120.781 119.950 -0.016 0.000 2.171 140 F HA -0.041 4.483 4.527 -0.004 0.000 0.300 140 F C 2.444 178.228 175.800 -0.027 0.000 1.090 140 F CA 1.302 59.292 58.000 -0.016 0.000 1.293 140 F CB -0.172 38.818 39.000 -0.016 0.000 1.013 140 F HN 0.251 8.551 8.300 -0.000 0.000 0.486 141 A N 0.215 123.018 122.820 -0.027 0.000 1.898 141 A HA -0.171 4.146 4.320 -0.004 0.000 0.216 141 A C 2.047 179.536 177.584 -0.159 0.000 1.181 141 A CA 1.693 53.642 52.037 -0.147 0.000 0.620 141 A CB -0.891 18.087 19.000 -0.038 0.000 0.819 141 A HN 0.535 8.685 8.150 -0.000 0.000 0.442 142 E N 0.126 120.276 120.200 -0.083 0.000 2.086 142 E HA -0.253 4.095 4.350 -0.004 0.000 0.200 142 E C 1.551 178.092 176.600 -0.097 0.000 1.012 142 E CA 1.479 57.841 56.400 -0.063 0.000 0.812 142 E CB -0.288 29.396 29.700 -0.027 0.000 0.743 142 E HN 0.562 8.922 8.360 -0.000 0.000 0.453 143 D N -0.102 120.218 120.400 -0.133 0.000 2.123 143 D HA -0.164 4.474 4.640 -0.004 0.000 0.196 143 D C 2.127 178.295 176.300 -0.221 0.000 0.992 143 D CA 1.589 55.494 54.000 -0.160 0.000 0.833 143 D CB -0.392 40.303 40.800 -0.175 0.000 0.954 143 D HN 0.279 8.649 8.370 -0.000 0.000 0.455 144 V N -1.346 118.362 119.914 -0.344 0.000 2.649 144 V HA -0.056 4.062 4.120 -0.004 0.000 0.248 144 V C 2.098 178.069 176.094 -0.206 0.000 1.054 144 V CA 0.680 62.795 62.300 -0.308 0.000 1.073 144 V CB -0.466 31.123 31.823 -0.390 0.000 0.699 144 V HN -0.013 8.177 8.190 -0.000 0.000 0.463 145 L N 0.670 121.792 121.223 -0.169 0.000 2.083 145 L HA -0.039 4.299 4.340 -0.004 0.000 0.209 145 L C 2.604 179.449 176.870 -0.041 0.000 1.083 145 L CA 1.853 56.635 54.840 -0.096 0.000 0.752 145 L CB -1.179 40.861 42.059 -0.032 0.000 0.899 145 L HN 0.386 8.616 8.230 -0.000 0.000 0.433 146 K N -1.081 119.290 120.400 -0.049 0.000 2.288 146 K HA -0.076 4.241 4.320 -0.004 0.000 0.201 146 K C 1.648 178.233 176.600 -0.026 0.000 1.048 146 K CA 0.539 56.812 56.287 -0.024 0.000 0.956 146 K CB 0.167 32.652 32.500 -0.025 0.000 0.746 146 K HN 0.112 8.362 8.250 -0.000 0.000 0.461 147 K N 0.423 120.792 120.400 -0.051 0.000 2.361 147 K HA 0.154 4.472 4.320 -0.004 0.000 0.194 147 K C 0.995 177.574 176.600 -0.034 0.000 1.032 147 K CA 0.134 56.396 56.287 -0.041 0.000 1.048 147 K CB 0.179 32.646 32.500 -0.055 0.000 0.842 147 K HN 0.098 8.348 8.250 -0.000 0.000 0.526 148 L N 0.000 121.193 121.223 -0.051 0.000 2.949 148 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 148 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 148 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 148 L HN 0.000 8.230 8.230 -0.000 0.000 0.502