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 1b7t_1_Z DATA FIRST_RESID 2 DATA SEQUENCE KLSQDEIDDL KDVFELFDFW DGRDGAVDAF KLGDVCRCLG INPRNEDVFA DATA SEQUENCE VGGTHKMGEK SLPFEEFLPA YEGLMDCEQG TFADYMEAFK TFDREGQGFI DATA SEQUENCE SGAELRHVLT ALGERLSDED VDEIIKLTDL QEDLEGNVKY EDFVKKVMAG DATA SEQUENCE PYP 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 K HA 0.000 4.320 4.320 0.000 0.000 0.191 2 K C 0.000 176.633 176.600 0.054 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.519 32.500 0.032 0.000 1.064 3 L N 2.300 123.569 121.223 0.076 0.000 2.416 3 L HA 0.509 4.848 4.340 -0.002 0.000 0.262 3 L C 0.758 177.672 176.870 0.073 0.000 1.093 3 L CA -0.750 54.146 54.840 0.092 0.000 0.801 3 L CB 1.553 43.692 42.059 0.133 0.000 1.191 3 L HN 0.793 9.023 8.230 0.000 0.000 0.459 4 S N -0.636 115.107 115.700 0.071 0.000 2.730 4 S HA 0.243 4.712 4.470 -0.002 0.000 0.284 4 S C 0.421 175.056 174.600 0.058 0.000 1.153 4 S CA -0.573 57.661 58.200 0.056 0.000 0.995 4 S CB 1.723 64.952 63.200 0.049 0.000 1.058 4 S HN 0.581 8.891 8.310 0.000 0.000 0.552 5 Q N 0.933 120.761 119.800 0.046 0.000 1.965 5 Q HA 0.004 4.343 4.340 -0.002 0.000 0.200 5 Q C 2.318 178.343 176.000 0.041 0.000 0.981 5 Q CA 2.749 58.577 55.803 0.043 0.000 0.834 5 Q CB -1.454 27.301 28.738 0.029 0.000 0.900 5 Q HN 0.980 9.250 8.270 0.000 0.000 0.426 6 D N 0.225 120.645 120.400 0.034 0.000 2.280 6 D HA -0.226 4.413 4.640 -0.002 0.000 0.206 6 D C 1.639 177.963 176.300 0.041 0.000 0.988 6 D CA 1.542 55.560 54.000 0.031 0.000 0.886 6 D CB -0.330 40.486 40.800 0.028 0.000 0.914 6 D HN 0.501 8.871 8.370 0.000 0.000 0.473 7 E N -0.683 119.549 120.200 0.054 0.000 2.014 7 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 7 E C 2.461 179.097 176.600 0.060 0.000 0.980 7 E CA 0.504 56.944 56.400 0.066 0.000 0.807 7 E CB -0.111 29.643 29.700 0.091 0.000 0.770 7 E HN 0.603 8.963 8.360 0.000 0.000 0.451 8 I N 2.103 122.723 120.570 0.083 0.000 2.399 8 I HA -0.275 3.894 4.170 -0.002 0.000 0.254 8 I C 1.773 177.977 176.117 0.146 0.000 1.146 8 I CA 1.111 62.487 61.300 0.126 0.000 1.412 8 I CB -0.226 37.863 38.000 0.149 0.000 1.076 8 I HN -0.006 8.204 8.210 0.000 0.000 0.432 9 D N 0.393 120.839 120.400 0.076 0.000 2.144 9 D HA -0.186 4.453 4.640 -0.002 0.000 0.200 9 D C 1.899 178.225 176.300 0.043 0.000 0.978 9 D CA 1.080 55.102 54.000 0.037 0.000 0.833 9 D CB -0.292 40.516 40.800 0.013 0.000 0.961 9 D HN 0.260 8.630 8.370 0.000 0.000 0.470 10 D N -0.230 120.195 120.400 0.042 0.000 2.144 10 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 10 D C 2.076 178.396 176.300 0.033 0.000 0.978 10 D CA 0.228 54.247 54.000 0.031 0.000 0.833 10 D CB -0.040 40.771 40.800 0.019 0.000 0.961 10 D HN 0.095 8.465 8.370 0.000 0.000 0.470 11 L N 1.466 122.704 121.223 0.026 0.000 2.017 11 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 11 L C 2.093 179.152 176.870 0.314 0.000 1.073 11 L CA 1.764 56.623 54.840 0.031 0.000 0.745 11 L CB -0.468 41.566 42.059 -0.042 0.000 0.894 11 L HN -0.133 8.097 8.230 0.000 0.000 0.432 12 K N -0.087 120.531 120.400 0.364 0.000 1.977 12 K HA -0.247 4.072 4.320 -0.002 0.000 0.218 12 K C 1.982 178.631 176.600 0.082 0.000 1.051 12 K CA 2.237 58.576 56.287 0.087 0.000 0.953 12 K CB -1.192 31.183 32.500 -0.208 0.000 0.727 12 K HN 0.624 8.874 8.250 0.000 0.000 0.445 13 D N 0.886 121.316 120.400 0.049 0.000 2.269 13 D HA -0.211 4.428 4.640 -0.002 0.000 0.191 13 D C 2.020 178.395 176.300 0.125 0.000 1.007 13 D CA 2.985 57.018 54.000 0.055 0.000 0.855 13 D CB -1.164 39.663 40.800 0.044 0.000 0.979 13 D HN 0.061 8.431 8.370 0.000 0.000 0.452 14 V N -0.248 119.760 119.914 0.157 0.000 2.332 14 V HA -0.109 4.010 4.120 -0.002 0.000 0.248 14 V C 2.407 178.700 176.094 0.333 0.000 1.055 14 V CA 1.860 64.301 62.300 0.236 0.000 1.038 14 V CB -0.962 30.969 31.823 0.181 0.000 0.651 14 V HN 0.565 8.755 8.190 0.000 0.000 0.450 15 F N 2.327 122.320 119.950 0.071 0.000 2.115 15 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 15 F C 2.358 178.221 175.800 0.105 0.000 1.092 15 F CA 2.125 60.119 58.000 -0.010 0.000 1.245 15 F CB -0.921 38.094 39.000 0.025 0.000 0.995 15 F HN 0.303 8.603 8.300 0.000 0.000 0.481 16 E N 0.846 121.326 120.200 0.467 0.000 2.007 16 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 16 E C 2.022 178.812 176.600 0.317 0.000 0.999 16 E CA 1.437 58.035 56.400 0.330 0.000 0.811 16 E CB -1.529 28.244 29.700 0.122 0.000 0.762 16 E HN 0.406 8.766 8.360 0.000 0.000 0.450 17 L N -0.480 120.887 121.223 0.239 0.000 2.123 17 L HA -0.163 4.176 4.340 -0.002 0.000 0.217 17 L C 2.279 179.346 176.870 0.327 0.000 1.081 17 L CA 2.160 57.120 54.840 0.201 0.000 0.772 17 L CB -0.771 41.374 42.059 0.144 0.000 0.890 17 L HN 0.430 8.660 8.230 0.000 0.000 0.437 18 F N -0.218 119.893 119.950 0.268 0.000 2.104 18 F HA -0.091 4.435 4.527 -0.002 0.000 0.288 18 F C 2.430 178.377 175.800 0.246 0.000 1.107 18 F CA 1.651 59.791 58.000 0.234 0.000 1.208 18 F CB -0.951 38.067 39.000 0.030 0.000 1.033 18 F HN 0.199 8.499 8.300 0.000 0.000 0.478 19 D N -0.256 120.358 120.400 0.356 0.000 2.280 19 D HA -0.305 4.334 4.640 -0.002 0.000 0.206 19 D C 1.894 178.369 176.300 0.292 0.000 0.988 19 D CA 1.255 55.432 54.000 0.296 0.000 0.886 19 D CB -0.396 40.705 40.800 0.502 0.000 0.914 19 D HN 0.289 8.659 8.370 0.000 0.000 0.473 20 F N -0.893 119.146 119.950 0.148 0.000 2.147 20 F HA 0.067 4.593 4.527 -0.002 0.000 0.291 20 F C 1.707 177.501 175.800 -0.009 0.000 1.093 20 F CA 0.859 58.864 58.000 0.009 0.000 1.263 20 F CB -0.795 38.142 39.000 -0.104 0.000 1.036 20 F HN -0.048 8.252 8.300 0.000 0.000 0.481 21 W N 1.374 122.820 121.300 0.244 0.000 2.421 21 W HA -0.151 4.508 4.660 -0.002 0.000 0.270 21 W C 1.182 177.672 176.519 -0.049 0.000 1.233 21 W CA 1.086 58.462 57.345 0.051 0.000 1.226 21 W CB -0.221 29.304 29.460 0.108 0.000 1.121 21 W HN 0.241 8.421 8.180 0.000 0.000 0.579 22 D N -0.771 119.761 120.400 0.219 0.000 2.738 22 D HA 0.274 4.913 4.640 -0.002 0.000 0.246 22 D C 0.577 176.905 176.300 0.047 0.000 1.270 22 D CA -0.006 54.081 54.000 0.145 0.000 0.833 22 D CB -0.299 40.607 40.800 0.176 0.000 1.040 22 D HN 0.023 8.393 8.370 0.000 0.000 0.487 23 G N 1.467 110.227 108.800 -0.067 0.000 3.313 23 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.563 23 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.563 23 G C -0.353 174.486 174.900 -0.102 0.000 1.037 23 G CA -0.820 44.201 45.100 -0.131 0.000 0.848 23 G HN 0.406 8.696 8.290 0.000 0.000 0.416 24 R N 1.842 122.219 120.500 -0.205 0.000 2.480 24 R HA 0.226 4.565 4.340 -0.002 0.000 0.303 24 R C 0.603 176.906 176.300 0.006 0.000 0.985 24 R CA 1.354 57.425 56.100 -0.049 0.000 1.051 24 R CB 0.212 30.489 30.300 -0.038 0.000 0.935 24 R HN 0.857 9.127 8.270 0.000 0.000 0.410 25 D N 1.856 122.297 120.400 0.068 0.000 2.817 25 D HA 0.007 4.646 4.640 -0.002 0.000 0.316 25 D C 0.579 176.939 176.300 0.099 0.000 1.565 25 D CA 0.333 54.371 54.000 0.063 0.000 0.901 25 D CB -0.635 40.195 40.800 0.050 0.000 1.520 25 D HN 0.668 9.038 8.370 0.000 0.000 0.404 26 G N 0.141 109.029 108.800 0.145 0.000 2.198 26 G HA2 0.222 4.181 3.960 -0.002 0.000 0.257 26 G HA3 0.222 4.181 3.960 -0.002 0.000 0.257 26 G C 0.305 175.388 174.900 0.304 0.000 1.042 26 G CA 0.404 45.603 45.100 0.165 0.000 0.791 26 G HN 1.290 9.580 8.290 0.000 0.000 0.502 27 A N -1.419 121.609 122.820 0.347 0.000 2.520 27 A HA 0.904 5.223 4.320 -0.002 0.000 0.298 27 A C -0.477 177.223 177.584 0.194 0.000 1.051 27 A CA -0.028 52.197 52.037 0.313 0.000 0.690 27 A CB 2.077 21.194 19.000 0.195 0.000 1.281 27 A HN 1.556 9.706 8.150 0.000 0.000 0.402 28 V N 0.659 120.620 119.914 0.078 0.000 2.680 28 V HA 0.458 4.577 4.120 -0.002 0.000 0.309 28 V C -0.363 175.793 176.094 0.103 0.000 1.052 28 V CA -0.912 61.389 62.300 0.000 0.000 0.908 28 V CB 1.818 33.466 31.823 -0.293 0.000 1.001 28 V HN 0.892 9.082 8.190 0.000 0.000 0.431 29 D N 2.606 123.080 120.400 0.123 0.000 2.382 29 D HA 0.231 4.870 4.640 -0.002 0.000 0.259 29 D C 1.222 177.595 176.300 0.121 0.000 1.224 29 D CA 0.608 54.689 54.000 0.136 0.000 0.894 29 D CB 1.803 42.710 40.800 0.177 0.000 1.127 29 D HN 0.772 9.142 8.370 0.000 0.000 0.487 30 A N 4.223 127.090 122.820 0.078 0.000 2.148 30 A HA -0.234 4.085 4.320 -0.002 0.000 0.222 30 A C 1.753 179.314 177.584 -0.037 0.000 1.161 30 A CA 0.836 52.866 52.037 -0.011 0.000 0.662 30 A CB -0.753 18.227 19.000 -0.032 0.000 0.799 30 A HN 0.686 8.836 8.150 0.000 0.000 0.466 31 F N -0.818 119.072 119.950 -0.100 0.000 2.802 31 F HA 0.120 4.646 4.527 -0.002 0.000 0.300 31 F C 1.551 177.295 175.800 -0.094 0.000 1.168 31 F CA 1.015 58.938 58.000 -0.128 0.000 1.433 31 F CB 0.317 39.280 39.000 -0.063 0.000 1.115 31 F HN -0.030 8.270 8.300 0.000 0.000 0.582 32 K N -0.045 120.287 120.400 -0.113 0.000 2.380 32 K HA 0.146 4.465 4.320 -0.002 0.000 0.198 32 K C 1.811 178.273 176.600 -0.230 0.000 1.070 32 K CA 0.165 56.355 56.287 -0.162 0.000 1.040 32 K CB -0.352 32.197 32.500 0.080 0.000 0.903 32 K HN 0.317 8.567 8.250 0.000 0.000 0.549 33 L N 1.205 122.308 121.223 -0.200 0.000 2.211 33 L HA -0.153 4.186 4.340 -0.002 0.000 0.216 33 L C 1.532 178.255 176.870 -0.246 0.000 1.092 33 L CA 2.246 56.938 54.840 -0.247 0.000 0.767 33 L CB -0.979 40.819 42.059 -0.434 0.000 0.894 33 L HN 0.159 8.389 8.230 0.000 0.000 0.437 34 G N -0.884 107.752 108.800 -0.273 0.000 2.556 34 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.215 34 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.215 34 G C 1.148 175.944 174.900 -0.173 0.000 1.258 34 G CA 0.654 45.627 45.100 -0.212 0.000 0.811 34 G HN 0.436 8.726 8.290 0.000 0.000 0.557 35 D N 0.144 120.433 120.400 -0.186 0.000 2.220 35 D HA -0.137 4.502 4.640 -0.002 0.000 0.198 35 D C 2.581 178.740 176.300 -0.237 0.000 1.001 35 D CA 0.747 54.681 54.000 -0.111 0.000 0.875 35 D CB -0.545 40.271 40.800 0.026 0.000 0.921 35 D HN 0.147 8.517 8.370 0.000 0.000 0.454 36 V N 0.575 120.183 119.914 -0.510 0.000 2.220 36 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 36 V C 2.660 178.667 176.094 -0.144 0.000 1.049 36 V CA 1.861 63.799 62.300 -0.603 0.000 1.003 36 V CB -0.523 31.082 31.823 -0.364 0.000 0.634 36 V HN 0.339 8.529 8.190 0.000 0.000 0.444 37 C N -0.591 118.710 119.300 0.002 0.000 2.411 37 C HA -0.134 4.325 4.460 -0.002 0.000 0.279 37 C C 2.736 177.808 174.990 0.136 0.000 1.288 37 C CA 0.653 59.787 59.018 0.193 0.000 1.764 37 C CB -1.468 26.404 27.740 0.220 0.000 1.974 37 C HN 0.476 8.706 8.230 0.000 0.000 0.498 38 R N -0.451 120.076 120.500 0.046 0.000 2.241 38 R HA -0.101 4.238 4.340 -0.002 0.000 0.224 38 R C 1.890 178.238 176.300 0.080 0.000 1.101 38 R CA 1.230 57.359 56.100 0.049 0.000 0.995 38 R CB -0.291 30.021 30.300 0.020 0.000 0.870 38 R HN 0.577 8.847 8.270 0.000 0.000 0.463 39 C N -0.296 119.062 119.300 0.097 0.000 2.485 39 C HA 0.114 4.573 4.460 -0.002 0.000 0.277 39 C C 1.635 176.699 174.990 0.124 0.000 1.376 39 C CA 0.038 59.134 59.018 0.131 0.000 1.759 39 C CB -0.272 27.583 27.740 0.192 0.000 1.970 39 C HN 0.397 8.627 8.230 0.000 0.000 0.509 40 L N 0.991 122.293 121.223 0.132 0.000 2.672 40 L HA 0.271 4.610 4.340 -0.002 0.000 0.236 40 L C 1.725 178.700 176.870 0.175 0.000 1.186 40 L CA 0.735 55.663 54.840 0.148 0.000 0.977 40 L CB -0.886 41.262 42.059 0.148 0.000 1.203 40 L HN 0.608 8.838 8.230 0.000 0.000 0.448 41 G N 0.233 109.111 108.800 0.131 0.000 4.391 41 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.210 41 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.210 41 G C 0.446 175.397 174.900 0.084 0.000 1.547 41 G CA -0.155 45.006 45.100 0.102 0.000 1.103 41 G HN 0.159 8.449 8.290 0.000 0.000 0.637 42 I N 2.547 123.169 120.570 0.087 0.000 3.207 42 I HA -0.048 4.121 4.170 -0.002 0.000 0.318 42 I C 0.147 176.284 176.117 0.034 0.000 1.200 42 I CA 1.419 62.743 61.300 0.039 0.000 1.451 42 I CB -0.023 37.973 38.000 -0.007 0.000 1.299 42 I HN 0.538 8.748 8.210 0.000 0.000 0.564 43 N N 5.483 124.194 118.700 0.018 0.000 2.727 43 N HA 0.344 5.083 4.740 -0.002 0.000 0.252 43 N C -2.636 172.879 175.510 0.008 0.000 1.283 43 N CA -1.056 52.004 53.050 0.017 0.000 0.782 43 N CB 1.117 39.622 38.487 0.030 0.000 1.199 43 N HN 0.342 8.722 8.380 0.000 0.000 0.520 44 P HA 0.289 4.709 4.420 0.000 0.000 0.277 44 P C -0.181 177.119 177.300 -0.001 0.000 1.271 44 P CA -0.369 62.722 63.100 -0.015 0.000 0.795 44 P CB 1.328 33.006 31.700 -0.037 0.000 1.101 45 R N 0.546 121.049 120.500 0.005 0.000 2.486 45 R HA 0.240 4.579 4.340 -0.002 0.000 0.286 45 R C 1.350 177.670 176.300 0.034 0.000 0.999 45 R CA -0.556 55.551 56.100 0.011 0.000 0.993 45 R CB 0.462 30.763 30.300 0.003 0.000 1.084 45 R HN 0.366 8.636 8.270 0.000 0.000 0.487 46 N N 1.663 120.393 118.700 0.049 0.000 2.060 46 N HA -0.268 4.471 4.740 -0.002 0.000 0.195 46 N C 1.338 176.909 175.510 0.103 0.000 1.028 46 N CA 1.497 54.641 53.050 0.156 0.000 0.861 46 N CB -0.090 38.465 38.487 0.114 0.000 1.029 46 N HN 0.649 9.029 8.380 0.000 0.000 0.428 47 E N 0.537 120.697 120.200 -0.068 0.000 2.097 47 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 47 E C 0.999 177.605 176.600 0.010 0.000 1.000 47 E CA 1.335 57.669 56.400 -0.110 0.000 0.804 47 E CB 0.014 29.661 29.700 -0.088 0.000 0.740 47 E HN 0.282 8.642 8.360 0.000 0.000 0.454 48 D N 0.053 120.469 120.400 0.027 0.000 2.087 48 D HA -0.186 4.453 4.640 -0.002 0.000 0.192 48 D C 2.177 178.504 176.300 0.044 0.000 0.993 48 D CA 2.004 56.017 54.000 0.021 0.000 0.828 48 D CB -0.535 40.264 40.800 -0.002 0.000 0.968 48 D HN 0.295 8.665 8.370 0.000 0.000 0.448 49 V N 0.030 119.987 119.914 0.071 0.000 2.252 49 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 49 V C 2.275 178.375 176.094 0.010 0.000 1.056 49 V CA 1.735 64.035 62.300 0.001 0.000 1.022 49 V CB -1.240 30.538 31.823 -0.075 0.000 0.641 49 V HN -0.020 8.170 8.190 0.000 0.000 0.445 50 F N 1.896 121.767 119.950 -0.133 0.000 2.161 50 F HA 0.001 4.527 4.527 -0.001 0.000 0.300 50 F C 2.813 178.562 175.800 -0.086 0.000 1.089 50 F CA 1.673 59.597 58.000 -0.127 0.000 1.282 50 F CB -1.489 37.426 39.000 -0.141 0.000 1.010 50 F HN 0.302 8.602 8.300 0.000 0.000 0.485 51 A N 0.179 123.080 122.820 0.134 0.000 1.986 51 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 51 A C 2.208 179.795 177.584 0.004 0.000 1.171 51 A CA 2.399 54.467 52.037 0.050 0.000 0.640 51 A CB -1.260 17.753 19.000 0.022 0.000 0.811 51 A HN 0.279 8.429 8.150 0.000 0.000 0.451 52 V N -4.324 115.570 119.914 -0.032 0.000 3.174 52 V HA 0.513 4.632 4.120 -0.002 0.000 0.254 52 V C 1.635 177.668 176.094 -0.101 0.000 1.120 52 V CA 1.126 63.381 62.300 -0.074 0.000 1.114 52 V CB -0.356 31.400 31.823 -0.111 0.000 0.756 52 V HN 0.959 9.149 8.190 0.000 0.000 0.467 53 G N -0.666 108.066 108.800 -0.115 0.000 3.859 53 G HA2 0.102 4.061 3.960 -0.002 0.000 0.220 53 G HA3 0.102 4.061 3.960 -0.002 0.000 0.220 53 G C 0.635 175.421 174.900 -0.189 0.000 0.892 53 G CA -0.074 44.947 45.100 -0.132 0.000 0.858 53 G HN 0.899 9.189 8.290 0.000 0.000 0.625 54 G N 0.501 109.130 108.800 -0.284 0.000 2.720 54 G HA2 0.504 4.463 3.960 -0.002 0.000 0.237 54 G HA3 0.504 4.463 3.960 -0.002 0.000 0.237 54 G C 0.431 175.025 174.900 -0.509 0.000 1.239 54 G CA 1.358 46.190 45.100 -0.446 0.000 0.847 54 G HN 1.347 9.637 8.290 0.000 0.000 0.593 55 T N -3.030 111.244 114.554 -0.466 0.000 2.906 55 T HA 0.438 4.787 4.350 -0.002 0.000 0.295 55 T C 0.664 175.262 174.700 -0.171 0.000 1.075 55 T CA -0.642 61.307 62.100 -0.250 0.000 1.005 55 T CB 1.707 70.592 68.868 0.028 0.000 1.136 55 T HN 0.465 8.705 8.240 0.000 0.000 0.498 56 H N 0.375 119.498 119.070 0.089 0.000 2.462 56 H HA 0.345 4.900 4.556 -0.002 0.000 0.292 56 H C 0.540 175.993 175.328 0.207 0.000 1.049 56 H CA 0.751 56.967 56.048 0.280 0.000 1.334 56 H CB 0.138 30.067 29.762 0.279 0.000 1.404 56 H HN 0.423 8.703 8.280 0.000 0.000 0.544 57 K N -0.399 120.065 120.400 0.106 0.000 2.444 57 K HA 0.325 4.644 4.320 -0.002 0.000 0.252 57 K C -0.219 176.131 176.600 -0.417 0.000 0.993 57 K CA -0.988 55.080 56.287 -0.364 0.000 0.847 57 K CB 2.369 34.765 32.500 -0.172 0.000 1.340 57 K HN -0.112 8.138 8.250 0.000 0.000 0.446 58 M N 0.266 119.503 119.600 -0.604 0.000 1.868 58 M HA 0.040 4.519 4.480 -0.002 0.000 0.227 58 M C 1.577 177.811 176.300 -0.109 0.000 1.334 58 M CA 1.500 56.635 55.300 -0.275 0.000 0.974 58 M CB -0.347 32.111 32.600 -0.237 0.000 1.303 58 M HN 1.028 9.318 8.290 0.000 0.000 0.446 59 G N -0.022 108.757 108.800 -0.034 0.000 2.916 59 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.234 59 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.234 59 G C 1.095 175.998 174.900 0.004 0.000 1.147 59 G CA 1.418 46.512 45.100 -0.011 0.000 0.788 59 G HN 0.770 9.060 8.290 0.000 0.000 0.536 60 E N 0.628 120.827 120.200 -0.001 0.000 2.172 60 E HA -0.199 4.150 4.350 -0.002 0.000 0.213 60 E C 1.102 177.721 176.600 0.032 0.000 1.051 60 E CA 2.189 58.602 56.400 0.021 0.000 0.860 60 E CB -0.059 29.664 29.700 0.040 0.000 0.755 60 E HN 0.839 9.199 8.360 0.000 0.000 0.462 61 K N -1.914 118.510 120.400 0.041 0.000 2.675 61 K HA 0.252 4.571 4.320 -0.002 0.000 0.280 61 K C -1.732 174.905 176.600 0.062 0.000 0.993 61 K CA -0.551 55.763 56.287 0.046 0.000 0.863 61 K CB 1.347 33.870 32.500 0.039 0.000 1.438 61 K HN -0.063 8.187 8.250 0.000 0.000 0.389 62 S N 1.881 117.624 115.700 0.071 0.000 2.607 62 S HA 0.712 5.181 4.470 -0.002 0.000 0.303 62 S C -1.270 173.400 174.600 0.116 0.000 1.086 62 S CA -0.846 57.412 58.200 0.097 0.000 0.995 62 S CB 0.909 64.169 63.200 0.100 0.000 1.084 62 S HN 0.423 8.733 8.310 0.000 0.000 0.507 63 L N 2.930 124.253 121.223 0.167 0.000 2.409 63 L HA 0.568 4.907 4.340 -0.002 0.000 0.262 63 L C -2.317 174.770 176.870 0.361 0.000 0.992 63 L CA -2.136 52.841 54.840 0.228 0.000 0.817 63 L CB 2.744 44.931 42.059 0.213 0.000 1.350 63 L HN 0.472 8.702 8.230 0.000 0.000 0.411 64 P HA 0.123 4.543 4.420 0.000 0.000 0.302 64 P C 0.299 178.013 177.300 0.690 0.000 1.307 64 P CA -0.232 63.143 63.100 0.459 0.000 0.754 64 P CB 0.926 32.788 31.700 0.270 0.000 1.298 65 F N -0.340 119.804 119.950 0.324 0.000 2.569 65 F HA 0.050 4.576 4.527 -0.002 0.000 0.295 65 F C 2.463 178.401 175.800 0.230 0.000 1.115 65 F CA 1.457 59.610 58.000 0.256 0.000 1.450 65 F CB -0.651 38.115 39.000 -0.389 0.000 1.107 65 F HN 0.306 8.606 8.300 0.000 0.000 0.563 66 E N 0.927 121.312 120.200 0.309 0.000 2.072 66 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 66 E C 1.852 178.532 176.600 0.133 0.000 0.985 66 E CA 1.613 58.130 56.400 0.196 0.000 0.801 66 E CB -1.403 28.390 29.700 0.155 0.000 0.750 66 E HN 0.608 8.968 8.360 0.000 0.000 0.452 67 E N -0.945 119.351 120.200 0.161 0.000 2.299 67 E HA 0.202 4.551 4.350 -0.002 0.000 0.193 67 E C 1.746 178.380 176.600 0.057 0.000 0.998 67 E CA 0.603 57.059 56.400 0.094 0.000 0.851 67 E CB -0.674 29.078 29.700 0.088 0.000 0.795 67 E HN 0.611 8.971 8.360 0.000 0.000 0.492 68 F N -0.006 119.917 119.950 -0.046 0.000 2.186 68 F HA -0.002 4.524 4.527 -0.002 0.000 0.299 68 F C 2.188 177.879 175.800 -0.182 0.000 1.090 68 F CA 1.160 59.087 58.000 -0.123 0.000 1.307 68 F CB -0.038 38.881 39.000 -0.135 0.000 1.019 68 F HN 0.246 8.546 8.300 0.000 0.000 0.489 69 L N 0.886 122.076 121.223 -0.056 0.000 2.021 69 L HA -0.203 4.136 4.340 -0.002 0.000 0.215 69 L C -0.725 176.158 176.870 0.022 0.000 1.074 69 L CA 2.328 57.127 54.840 -0.068 0.000 0.760 69 L CB -1.712 40.313 42.059 -0.057 0.000 0.889 69 L HN -0.004 8.226 8.230 0.000 0.000 0.433 70 P HA -0.010 4.410 4.420 0.000 0.000 0.225 70 P C 1.286 178.563 177.300 -0.039 0.000 1.156 70 P CA 1.331 64.426 63.100 -0.008 0.000 0.787 70 P CB -0.085 31.607 31.700 -0.013 0.000 0.802 71 A N -1.227 121.540 122.820 -0.089 0.000 1.930 71 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 71 A C 2.144 179.685 177.584 -0.072 0.000 1.175 71 A CA 1.188 53.134 52.037 -0.152 0.000 0.627 71 A CB -1.721 17.065 19.000 -0.356 0.000 0.815 71 A HN 0.147 8.297 8.150 0.000 0.000 0.443 72 Y N 0.643 120.868 120.300 -0.124 0.000 2.475 72 Y HA -0.014 4.535 4.550 -0.002 0.000 0.289 72 Y C 2.267 178.142 175.900 -0.042 0.000 1.121 72 Y CA 1.562 59.624 58.100 -0.064 0.000 1.257 72 Y CB -0.035 38.417 38.460 -0.014 0.000 1.026 72 Y HN 0.566 8.846 8.280 0.000 0.000 0.555 73 E N -0.601 119.615 120.200 0.028 0.000 2.072 73 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 73 E C 2.371 178.917 176.600 -0.090 0.000 0.982 73 E CA 1.533 57.922 56.400 -0.019 0.000 0.803 73 E CB -0.861 28.847 29.700 0.014 0.000 0.755 73 E HN 0.348 8.708 8.360 0.000 0.000 0.453 74 G N 1.543 110.292 108.800 -0.085 0.000 2.524 74 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 74 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 74 G C 1.396 176.217 174.900 -0.132 0.000 1.239 74 G CA 0.966 46.011 45.100 -0.092 0.000 0.798 74 G HN 0.296 8.586 8.290 0.000 0.000 0.557 75 L N 0.315 121.436 121.223 -0.169 0.000 2.814 75 L HA 0.078 4.417 4.340 -0.002 0.000 0.248 75 L C 2.490 179.202 176.870 -0.264 0.000 1.169 75 L CA 0.135 54.859 54.840 -0.193 0.000 0.872 75 L CB -0.247 41.699 42.059 -0.189 0.000 1.029 75 L HN 0.286 8.516 8.230 0.000 0.000 0.452 76 M N -0.579 118.858 119.600 -0.273 0.000 2.718 76 M HA -0.038 4.441 4.480 -0.002 0.000 0.259 76 M C 2.213 178.430 176.300 -0.138 0.000 1.240 76 M CA 1.413 56.557 55.300 -0.260 0.000 1.210 76 M CB -0.066 32.370 32.600 -0.274 0.000 1.281 76 M HN 0.355 8.645 8.290 0.000 0.000 0.515 77 D N 0.057 120.393 120.400 -0.106 0.000 2.392 77 D HA -0.021 4.618 4.640 -0.002 0.000 0.228 77 D C 0.761 177.028 176.300 -0.056 0.000 1.003 77 D CA 0.746 54.706 54.000 -0.066 0.000 0.917 77 D CB -1.151 39.617 40.800 -0.052 0.000 0.890 77 D HN 0.578 8.948 8.370 0.000 0.000 0.532 78 C N -0.145 119.115 119.300 -0.066 0.000 2.452 78 C HA 0.594 5.053 4.460 -0.002 0.000 0.379 78 C C 0.506 175.475 174.990 -0.035 0.000 1.275 78 C CA -1.245 57.745 59.018 -0.047 0.000 2.056 78 C CB 0.238 27.948 27.740 -0.050 0.000 2.506 78 C HN 0.551 8.781 8.230 0.000 0.000 0.560 79 E N 2.321 122.508 120.200 -0.021 0.000 2.529 79 E HA 0.370 4.719 4.350 -0.002 0.000 0.259 79 E C 0.189 176.791 176.600 0.003 0.000 0.966 79 E CA 0.815 57.208 56.400 -0.011 0.000 0.937 79 E CB 0.504 30.200 29.700 -0.005 0.000 0.923 79 E HN 1.001 9.361 8.360 0.000 0.000 0.468 80 Q N 2.747 122.549 119.800 0.003 0.000 2.309 80 Q HA 0.491 4.830 4.340 -0.002 0.000 0.264 80 Q C 0.098 176.104 176.000 0.009 0.000 1.008 80 Q CA -0.312 55.507 55.803 0.027 0.000 0.853 80 Q CB 1.773 30.523 28.738 0.019 0.000 1.314 80 Q HN 0.758 9.028 8.270 0.000 0.000 0.448 81 G N 1.575 110.410 108.800 0.057 0.000 2.349 81 G HA2 0.452 4.411 3.960 -0.002 0.000 0.281 81 G HA3 0.452 4.411 3.960 -0.002 0.000 0.281 81 G C 0.647 175.250 174.900 -0.494 0.000 1.182 81 G CA 0.526 45.522 45.100 -0.174 0.000 0.899 81 G HN 1.098 9.388 8.290 0.000 0.000 0.455 82 T N 0.458 114.758 114.554 -0.424 0.000 2.732 82 T HA 0.200 4.549 4.350 -0.002 0.000 0.287 82 T C 1.240 175.695 174.700 -0.409 0.000 0.993 82 T CA -0.352 61.575 62.100 -0.288 0.000 0.966 82 T CB 0.622 69.417 68.868 -0.122 0.000 1.047 82 T HN 0.317 8.557 8.240 0.000 0.000 0.527 83 F N 1.102 120.906 119.950 -0.244 0.000 2.206 83 F HA 0.192 4.718 4.527 -0.001 0.000 0.298 83 F C 2.512 178.270 175.800 -0.070 0.000 1.090 83 F CA 1.121 59.052 58.000 -0.114 0.000 1.323 83 F CB -1.124 37.858 39.000 -0.030 0.000 1.028 83 F HN 0.746 9.046 8.300 0.000 0.000 0.492 84 A N 0.642 123.426 122.820 -0.060 0.000 1.859 84 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 84 A C 1.964 179.464 177.584 -0.141 0.000 1.198 84 A CA 2.281 54.255 52.037 -0.106 0.000 0.629 84 A CB -1.259 17.724 19.000 -0.027 0.000 0.830 84 A HN 0.438 8.588 8.150 0.000 0.000 0.446 85 D N -1.019 119.286 120.400 -0.159 0.000 2.116 85 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 85 D C 1.706 178.027 176.300 0.035 0.000 0.998 85 D CA 1.670 55.608 54.000 -0.102 0.000 0.836 85 D CB -0.591 40.105 40.800 -0.173 0.000 0.951 85 D HN 0.581 8.951 8.370 0.000 0.000 0.449 86 Y N -0.214 120.099 120.300 0.021 0.000 2.352 86 Y HA -0.028 4.521 4.550 -0.002 0.000 0.292 86 Y C 2.206 178.187 175.900 0.134 0.000 1.136 86 Y CA 0.302 58.470 58.100 0.114 0.000 1.227 86 Y CB -0.499 38.044 38.460 0.138 0.000 0.991 86 Y HN -0.034 8.246 8.280 0.000 0.000 0.545 87 M N -0.159 119.443 119.600 0.003 0.000 2.156 87 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 87 M C 1.992 178.364 176.300 0.120 0.000 1.067 87 M CA 1.246 56.521 55.300 -0.042 0.000 1.131 87 M CB -0.823 31.533 32.600 -0.407 0.000 1.368 87 M HN 0.080 8.370 8.290 0.000 0.000 0.416 88 E N 0.356 120.592 120.200 0.060 0.000 2.013 88 E HA -0.148 4.201 4.350 -0.002 0.000 0.202 88 E C 2.088 178.752 176.600 0.107 0.000 1.018 88 E CA 1.832 58.274 56.400 0.070 0.000 0.834 88 E CB -0.781 28.941 29.700 0.036 0.000 0.770 88 E HN 0.434 8.794 8.360 0.000 0.000 0.459 89 A N 0.319 123.208 122.820 0.115 0.000 1.927 89 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 89 A C 2.231 179.874 177.584 0.098 0.000 1.185 89 A CA 1.712 53.806 52.037 0.095 0.000 0.639 89 A CB -0.988 18.047 19.000 0.059 0.000 0.820 89 A HN 0.243 8.393 8.150 0.000 0.000 0.451 90 F N -0.434 119.522 119.950 0.011 0.000 2.365 90 F HA -0.038 4.488 4.527 -0.002 0.000 0.300 90 F C 2.213 177.847 175.800 -0.277 0.000 1.090 90 F CA 1.684 59.559 58.000 -0.208 0.000 1.408 90 F CB -0.062 38.722 39.000 -0.359 0.000 1.060 90 F HN 0.133 8.433 8.300 0.000 0.000 0.534 91 K N -0.228 120.240 120.400 0.113 0.000 2.097 91 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 91 K C 2.063 178.712 176.600 0.082 0.000 1.050 91 K CA 1.606 57.965 56.287 0.120 0.000 0.938 91 K CB -0.394 32.197 32.500 0.152 0.000 0.718 91 K HN 0.263 8.513 8.250 0.000 0.000 0.442 92 T N -1.647 112.946 114.554 0.065 0.000 3.139 92 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 92 T C 0.950 175.496 174.700 -0.255 0.000 1.164 92 T CA 0.891 62.940 62.100 -0.085 0.000 1.075 92 T CB -0.276 68.496 68.868 -0.159 0.000 0.904 92 T HN 0.069 8.309 8.240 0.000 0.000 0.540 93 F N 0.119 120.007 119.950 -0.103 0.000 2.706 93 F HA 0.427 4.954 4.527 -0.001 0.000 0.313 93 F C 0.513 176.286 175.800 -0.045 0.000 1.096 93 F CA -1.133 56.810 58.000 -0.094 0.000 1.219 93 F CB 0.518 39.434 39.000 -0.139 0.000 1.051 93 F HN 0.129 8.429 8.300 0.000 0.000 0.568 94 D N 0.709 121.184 120.400 0.124 0.000 2.428 94 D HA 0.194 4.833 4.640 -0.002 0.000 0.221 94 D C 1.221 177.587 176.300 0.109 0.000 1.123 94 D CA -0.139 53.955 54.000 0.156 0.000 0.869 94 D CB 0.718 41.664 40.800 0.243 0.000 1.032 94 D HN 0.248 8.618 8.370 0.000 0.000 0.506 95 R N 2.543 123.096 120.500 0.087 0.000 2.093 95 R HA 0.042 4.381 4.340 -0.002 0.000 0.224 95 R C 1.343 177.687 176.300 0.072 0.000 1.101 95 R CA 0.458 56.590 56.100 0.053 0.000 0.979 95 R CB -0.038 30.281 30.300 0.032 0.000 0.877 95 R HN 0.243 8.513 8.270 0.000 0.000 0.441 96 E N 0.489 120.751 120.200 0.103 0.000 2.106 96 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 96 E C 1.481 178.154 176.600 0.122 0.000 0.984 96 E CA 1.432 57.898 56.400 0.109 0.000 0.806 96 E CB -0.164 29.620 29.700 0.140 0.000 0.750 96 E HN 0.650 9.010 8.360 0.000 0.000 0.458 97 G N 1.055 109.949 108.800 0.156 0.000 2.176 97 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.253 97 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.253 97 G C 0.613 175.606 174.900 0.155 0.000 0.979 97 G CA 0.505 45.694 45.100 0.148 0.000 0.641 97 G HN 0.337 8.627 8.290 0.000 0.000 0.530 98 Q N 0.044 119.960 119.800 0.194 0.000 2.296 98 Q HA 0.453 4.791 4.340 -0.002 0.000 0.273 98 Q C 1.563 177.596 176.000 0.056 0.000 0.900 98 Q CA 0.291 56.196 55.803 0.169 0.000 0.993 98 Q CB 0.058 28.953 28.738 0.260 0.000 1.132 98 Q HN 1.390 9.660 8.270 0.000 0.000 0.439 99 G N 0.372 109.170 108.800 -0.003 0.000 2.283 99 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.280 99 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.280 99 G C -0.281 174.304 174.900 -0.525 0.000 1.029 99 G CA 0.286 45.105 45.100 -0.469 0.000 0.840 99 G HN 0.344 8.634 8.290 0.000 0.000 0.505 100 F N -1.232 118.874 119.950 0.259 0.000 2.671 100 F HA 0.918 5.444 4.527 -0.002 0.000 0.373 100 F C 0.548 176.575 175.800 0.378 0.000 1.122 100 F CA -0.626 57.526 58.000 0.253 0.000 1.082 100 F CB 1.692 40.769 39.000 0.128 0.000 1.399 100 F HN 0.235 8.535 8.300 0.000 0.000 0.509 101 I N -0.856 120.020 120.570 0.510 0.000 2.600 101 I HA 0.332 4.501 4.170 -0.002 0.000 0.309 101 I C -1.552 174.693 176.117 0.214 0.000 1.966 101 I CA -0.432 61.044 61.300 0.294 0.000 0.925 101 I CB 1.562 39.707 38.000 0.242 0.000 1.481 101 I HN 0.589 8.799 8.210 0.000 0.000 0.652 102 S N 2.620 118.393 115.700 0.121 0.000 2.690 102 S HA 0.639 5.108 4.470 -0.002 0.000 0.291 102 S C 0.799 175.425 174.600 0.043 0.000 1.138 102 S CA -0.059 58.185 58.200 0.074 0.000 1.013 102 S CB 1.453 64.678 63.200 0.043 0.000 1.053 102 S HN 1.054 9.364 8.310 0.000 0.000 0.539 103 G N 1.045 109.859 108.800 0.023 0.000 2.511 103 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.216 103 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.216 103 G C 1.630 176.525 174.900 -0.007 0.000 1.218 103 G CA 0.923 46.019 45.100 -0.007 0.000 0.788 103 G HN 1.210 9.500 8.290 0.000 0.000 0.560 104 A N 0.642 123.465 122.820 0.006 0.000 1.929 104 A HA -0.256 4.063 4.320 -0.002 0.000 0.221 104 A C 2.199 179.801 177.584 0.029 0.000 1.211 104 A CA 2.507 54.554 52.037 0.016 0.000 0.657 104 A CB -0.657 18.352 19.000 0.016 0.000 0.827 104 A HN 0.552 8.702 8.150 0.000 0.000 0.462 105 E N -0.975 119.237 120.200 0.020 0.000 2.046 105 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 105 E C 1.968 178.566 176.600 -0.003 0.000 0.982 105 E CA 1.090 57.501 56.400 0.018 0.000 0.800 105 E CB -0.212 29.499 29.700 0.019 0.000 0.756 105 E HN 0.468 8.828 8.360 0.000 0.000 0.449 106 L N 1.773 122.977 121.223 -0.032 0.000 2.013 106 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 106 L C 2.479 179.298 176.870 -0.084 0.000 1.073 106 L CA 2.293 57.086 54.840 -0.078 0.000 0.753 106 L CB -0.698 41.301 42.059 -0.101 0.000 0.890 106 L HN 0.049 8.279 8.230 0.000 0.000 0.432 107 R N -1.194 119.276 120.500 -0.049 0.000 2.096 107 R HA -0.286 4.053 4.340 -0.002 0.000 0.240 107 R C 2.463 178.751 176.300 -0.021 0.000 1.139 107 R CA 2.195 58.274 56.100 -0.036 0.000 0.952 107 R CB -0.908 29.384 30.300 -0.012 0.000 0.854 107 R HN 0.706 8.976 8.270 0.000 0.000 0.436 108 H N -0.459 118.565 119.070 -0.076 0.000 2.352 108 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 108 H C 1.693 176.957 175.328 -0.106 0.000 1.097 108 H CA 2.513 58.521 56.048 -0.065 0.000 1.311 108 H CB 0.022 29.763 29.762 -0.035 0.000 1.377 108 H HN 0.126 8.406 8.280 0.000 0.000 0.504 109 V N 0.575 120.468 119.914 -0.035 0.000 2.343 109 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 109 V C 2.631 178.599 176.094 -0.209 0.000 1.051 109 V CA 1.901 64.070 62.300 -0.220 0.000 1.036 109 V CB -0.770 30.721 31.823 -0.554 0.000 0.654 109 V HN 0.379 8.569 8.190 0.000 0.000 0.451 110 L N 0.806 121.933 121.223 -0.159 0.000 2.023 110 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 110 L C 2.933 179.742 176.870 -0.102 0.000 1.073 110 L CA 2.143 56.919 54.840 -0.107 0.000 0.745 110 L CB -1.146 40.879 42.059 -0.057 0.000 0.900 110 L HN 0.571 8.801 8.230 0.000 0.000 0.435 111 T N -2.635 111.852 114.554 -0.112 0.000 2.857 111 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 111 T C 1.799 176.405 174.700 -0.158 0.000 1.048 111 T CA 0.913 62.947 62.100 -0.110 0.000 1.139 111 T CB -0.144 68.668 68.868 -0.093 0.000 0.874 111 T HN 0.272 8.512 8.240 0.000 0.000 0.455 112 A N 1.193 123.849 122.820 -0.273 0.000 1.956 112 A HA 0.529 4.848 4.320 -0.002 0.000 0.212 112 A C 1.143 178.602 177.584 -0.209 0.000 1.188 112 A CA 0.041 51.879 52.037 -0.332 0.000 0.675 112 A CB -0.297 18.242 19.000 -0.768 0.000 0.845 112 A HN 0.543 8.693 8.150 0.000 0.000 0.455 113 L N -1.365 119.758 121.223 -0.167 0.000 2.387 113 L HA 0.631 4.970 4.340 -0.002 0.000 0.266 113 L C 1.219 178.047 176.870 -0.069 0.000 1.059 113 L CA -0.265 54.531 54.840 -0.073 0.000 0.801 113 L CB 0.333 42.388 42.059 -0.007 0.000 1.223 113 L HN 0.555 8.785 8.230 0.000 0.000 0.456 114 G N 0.691 109.466 108.800 -0.043 0.000 2.726 114 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.261 114 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.261 114 G C -0.152 174.720 174.900 -0.047 0.000 1.352 114 G CA -0.360 44.715 45.100 -0.042 0.000 0.906 114 G HN 0.773 9.063 8.290 0.000 0.000 0.566 115 E N 1.477 121.651 120.200 -0.043 0.000 2.188 115 E HA 0.078 4.427 4.350 -0.002 0.000 0.243 115 E C 1.373 177.949 176.600 -0.039 0.000 1.269 115 E CA 0.159 56.534 56.400 -0.042 0.000 0.979 115 E CB -0.095 29.583 29.700 -0.037 0.000 1.076 115 E HN 0.414 8.774 8.360 0.000 0.000 0.452 116 R N 1.484 121.958 120.500 -0.043 0.000 2.777 116 R HA -0.031 4.308 4.340 -0.002 0.000 0.268 116 R C 0.147 176.430 176.300 -0.028 0.000 0.979 116 R CA 0.470 56.543 56.100 -0.045 0.000 1.117 116 R CB 0.295 30.568 30.300 -0.045 0.000 0.985 116 R HN 0.448 8.718 8.270 0.000 0.000 0.442 117 L N 1.292 122.497 121.223 -0.030 0.000 2.406 117 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 117 L C -0.132 176.732 176.870 -0.010 0.000 0.980 117 L CA -0.526 54.306 54.840 -0.013 0.000 0.831 117 L CB 2.261 44.313 42.059 -0.012 0.000 1.253 117 L HN 0.723 8.953 8.230 0.000 0.000 0.406 118 S N 1.228 116.930 115.700 0.004 0.000 2.537 118 S HA -0.116 4.353 4.470 -0.002 0.000 0.280 118 S C 0.916 175.517 174.600 0.001 0.000 1.335 118 S CA -0.167 58.037 58.200 0.006 0.000 1.025 118 S CB 0.462 63.673 63.200 0.019 0.000 0.836 118 S HN 0.631 8.941 8.310 0.000 0.000 0.523 119 D N 0.631 121.031 120.400 -0.001 0.000 2.310 119 D HA -0.072 4.567 4.640 -0.002 0.000 0.212 119 D C 1.504 177.807 176.300 0.005 0.000 0.965 119 D CA 0.692 54.691 54.000 -0.002 0.000 0.879 119 D CB 0.201 41.000 40.800 -0.003 0.000 0.921 119 D HN 0.432 8.802 8.370 0.000 0.000 0.510 120 E N 0.802 121.008 120.200 0.010 0.000 2.051 120 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 120 E C 1.593 178.203 176.600 0.016 0.000 0.979 120 E CA 0.656 57.064 56.400 0.013 0.000 0.803 120 E CB -0.343 29.366 29.700 0.015 0.000 0.761 120 E HN 0.350 8.710 8.360 0.000 0.000 0.451 121 D N 0.786 121.196 120.400 0.017 0.000 2.221 121 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 121 D C 2.056 178.374 176.300 0.030 0.000 0.982 121 D CA 0.478 54.491 54.000 0.021 0.000 0.857 121 D CB -0.305 40.506 40.800 0.019 0.000 0.934 121 D HN -0.004 8.366 8.370 0.000 0.000 0.475 122 V N 1.202 121.132 119.914 0.025 0.000 2.239 122 V HA -0.224 3.895 4.120 -0.002 0.000 0.242 122 V C 1.570 177.684 176.094 0.034 0.000 1.038 122 V CA 1.965 64.283 62.300 0.031 0.000 1.002 122 V CB -0.500 31.327 31.823 0.006 0.000 0.641 122 V HN 0.022 8.212 8.190 0.000 0.000 0.449 123 D N -0.719 119.693 120.400 0.021 0.000 2.228 123 D HA -0.171 4.468 4.640 -0.002 0.000 0.203 123 D C 2.094 178.412 176.300 0.030 0.000 0.988 123 D CA 0.888 54.901 54.000 0.021 0.000 0.864 123 D CB -0.030 40.778 40.800 0.015 0.000 0.928 123 D HN 0.309 8.679 8.370 0.000 0.000 0.469 124 E N 0.614 120.833 120.200 0.030 0.000 1.993 124 E HA -0.136 4.213 4.350 -0.002 0.000 0.198 124 E C 2.098 178.723 176.600 0.042 0.000 0.999 124 E CA 0.398 56.815 56.400 0.028 0.000 0.850 124 E CB -0.688 29.025 29.700 0.021 0.000 0.796 124 E HN 0.252 8.612 8.360 0.000 0.000 0.482 125 I N 0.936 121.540 120.570 0.057 0.000 2.381 125 I HA -0.281 3.888 4.170 -0.002 0.000 0.255 125 I C 2.308 178.514 176.117 0.149 0.000 1.140 125 I CA 0.825 62.176 61.300 0.085 0.000 1.404 125 I CB -0.034 38.038 38.000 0.120 0.000 1.075 125 I HN 0.189 8.399 8.210 0.000 0.000 0.433 126 I N 0.621 121.273 120.570 0.138 0.000 2.090 126 I HA -0.347 3.822 4.170 -0.002 0.000 0.236 126 I C 2.915 179.090 176.117 0.097 0.000 1.064 126 I CA 2.016 63.397 61.300 0.134 0.000 1.324 126 I CB -0.723 37.312 38.000 0.058 0.000 1.044 126 I HN 0.221 8.431 8.210 0.000 0.000 0.399 127 K N 0.900 121.336 120.400 0.060 0.000 2.063 127 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 127 K C 1.848 178.470 176.600 0.036 0.000 1.048 127 K CA 1.488 57.800 56.287 0.042 0.000 0.928 127 K CB -1.330 31.187 32.500 0.029 0.000 0.713 127 K HN 0.298 8.548 8.250 0.000 0.000 0.442 128 L N 1.083 122.325 121.223 0.031 0.000 1.932 128 L HA -0.185 4.154 4.340 -0.002 0.000 0.217 128 L C 3.136 180.012 176.870 0.010 0.000 1.077 128 L CA 2.536 57.381 54.840 0.008 0.000 0.765 128 L CB -1.185 40.866 42.059 -0.014 0.000 0.888 128 L HN 0.683 8.913 8.230 0.000 0.000 0.433 129 T N -2.010 112.554 114.554 0.017 0.000 3.052 129 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 129 T C 0.838 175.567 174.700 0.049 0.000 1.147 129 T CA 1.105 63.213 62.100 0.014 0.000 1.089 129 T CB -1.399 67.477 68.868 0.013 0.000 0.875 129 T HN 0.638 8.878 8.240 0.000 0.000 0.541 130 D N -0.507 119.926 120.400 0.056 0.000 2.689 130 D HA -0.112 4.527 4.640 -0.002 0.000 0.237 130 D C -0.011 176.331 176.300 0.069 0.000 1.148 130 D CA 0.801 54.832 54.000 0.052 0.000 0.656 130 D CB -2.340 38.480 40.800 0.034 0.000 1.050 130 D HN 0.686 9.056 8.370 0.000 0.000 0.426 131 L N -0.422 120.865 121.223 0.105 0.000 2.416 131 L HA 0.479 4.818 4.340 -0.002 0.000 0.272 131 L C 0.658 177.567 176.870 0.065 0.000 1.161 131 L CA 0.636 55.545 54.840 0.115 0.000 0.845 131 L CB 1.399 43.559 42.059 0.168 0.000 1.119 131 L HN 0.539 8.769 8.230 0.000 0.000 0.464 132 Q N 3.379 123.213 119.800 0.058 0.000 2.375 132 Q HA 0.465 4.804 4.340 -0.002 0.000 0.271 132 Q C -1.170 174.862 176.000 0.053 0.000 1.074 132 Q CA -0.769 55.061 55.803 0.046 0.000 0.808 132 Q CB 2.361 31.124 28.738 0.042 0.000 1.327 132 Q HN 0.574 8.844 8.270 0.000 0.000 0.441 133 E N 0.971 121.198 120.200 0.045 0.000 2.250 133 E HA 0.194 4.543 4.350 -0.002 0.000 0.269 133 E C -0.884 175.745 176.600 0.049 0.000 1.018 133 E CA -0.587 55.845 56.400 0.054 0.000 0.873 133 E CB 0.946 30.667 29.700 0.036 0.000 1.134 133 E HN 0.532 8.892 8.360 0.000 0.000 0.403 134 D N 0.317 120.747 120.400 0.050 0.000 2.496 134 D HA 0.079 4.718 4.640 -0.002 0.000 0.283 134 D C 1.066 177.369 176.300 0.005 0.000 1.214 134 D CA -0.544 53.474 54.000 0.029 0.000 1.089 134 D CB 0.249 41.062 40.800 0.023 0.000 1.141 134 D HN 0.307 8.677 8.370 0.000 0.000 0.580 135 L N -1.106 120.113 121.223 -0.008 0.000 2.083 135 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 135 L C 1.904 178.760 176.870 -0.023 0.000 1.083 135 L CA 1.095 55.926 54.840 -0.013 0.000 0.752 135 L CB -0.703 41.346 42.059 -0.016 0.000 0.899 135 L HN 0.307 8.537 8.230 0.000 0.000 0.433 136 E N 0.686 120.860 120.200 -0.043 0.000 2.481 136 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 136 E C 1.464 178.043 176.600 -0.035 0.000 1.047 136 E CA 0.761 57.129 56.400 -0.052 0.000 0.867 136 E CB 0.104 29.746 29.700 -0.096 0.000 0.858 136 E HN 0.505 8.865 8.360 0.000 0.000 0.513 137 G N 1.839 110.628 108.800 -0.018 0.000 2.182 137 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.248 137 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.248 137 G C -0.222 174.689 174.900 0.018 0.000 1.042 137 G CA 0.294 45.395 45.100 0.002 0.000 0.775 137 G HN 0.325 8.615 8.290 0.000 0.000 0.501 138 N N -1.359 117.357 118.700 0.026 0.000 2.432 138 N HA 0.782 5.521 4.740 -0.002 0.000 0.292 138 N C -0.247 175.393 175.510 0.216 0.000 1.193 138 N CA -0.267 52.844 53.050 0.102 0.000 0.878 138 N CB 2.789 41.278 38.487 0.003 0.000 1.252 138 N HN 0.816 9.196 8.380 0.000 0.000 0.520 139 V N -2.013 118.085 119.914 0.307 0.000 2.841 139 V HA 0.521 4.640 4.120 -0.002 0.000 0.310 139 V C -0.984 175.207 176.094 0.161 0.000 1.090 139 V CA -1.024 61.412 62.300 0.226 0.000 0.930 139 V CB 1.952 33.821 31.823 0.078 0.000 1.014 139 V HN 0.466 8.656 8.190 0.000 0.000 0.425 140 K N 3.962 124.325 120.400 -0.063 0.000 2.278 140 K HA 0.184 4.503 4.320 -0.002 0.000 0.289 140 K C 0.587 177.052 176.600 -0.225 0.000 1.080 140 K CA 0.114 56.172 56.287 -0.381 0.000 0.934 140 K CB 0.423 32.674 32.500 -0.416 0.000 1.093 140 K HN 1.011 9.261 8.250 0.000 0.000 0.459 141 Y N 0.580 120.754 120.300 -0.211 0.000 2.569 141 Y HA -0.132 4.417 4.550 -0.002 0.000 0.293 141 Y C 1.782 177.523 175.900 -0.264 0.000 1.144 141 Y CA 0.703 58.619 58.100 -0.307 0.000 1.321 141 Y CB -0.211 37.943 38.460 -0.511 0.000 0.982 141 Y HN 0.618 8.898 8.280 0.000 0.000 0.558 142 E N 0.978 120.883 120.200 -0.492 0.000 2.072 142 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 142 E C 1.208 177.784 176.600 -0.040 0.000 0.985 142 E CA 1.424 57.675 56.400 -0.249 0.000 0.801 142 E CB 0.001 29.527 29.700 -0.289 0.000 0.750 142 E HN 0.531 8.891 8.360 0.000 0.000 0.452 143 D N 0.452 120.809 120.400 -0.070 0.000 2.087 143 D HA -0.202 4.437 4.640 -0.002 0.000 0.192 143 D C 1.686 178.010 176.300 0.039 0.000 0.993 143 D CA 0.991 54.984 54.000 -0.011 0.000 0.828 143 D CB -0.796 39.995 40.800 -0.015 0.000 0.968 143 D HN 0.185 8.555 8.370 0.000 0.000 0.448 144 F N 2.037 121.936 119.950 -0.085 0.000 2.032 144 F HA -0.320 4.206 4.527 -0.002 0.000 0.297 144 F C 2.343 178.113 175.800 -0.050 0.000 1.125 144 F CA 1.509 59.466 58.000 -0.072 0.000 1.202 144 F CB -0.600 38.339 39.000 -0.102 0.000 0.958 144 F HN -0.180 8.120 8.300 0.000 0.000 0.491 145 V N 0.253 120.151 119.914 -0.027 0.000 2.370 145 V HA -0.387 3.732 4.120 -0.002 0.000 0.252 145 V C 2.415 178.526 176.094 0.028 0.000 1.068 145 V CA 2.462 64.745 62.300 -0.028 0.000 1.061 145 V CB -0.895 31.012 31.823 0.140 0.000 0.656 145 V HN 0.335 8.525 8.190 0.000 0.000 0.455 146 K N -0.308 120.129 120.400 0.062 0.000 2.097 146 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 146 K C 2.268 178.820 176.600 -0.079 0.000 1.050 146 K CA 1.296 57.588 56.287 0.008 0.000 0.938 146 K CB -0.124 32.361 32.500 -0.026 0.000 0.718 146 K HN 0.482 8.732 8.250 0.000 0.000 0.442 147 K N 0.231 120.547 120.400 -0.141 0.000 1.973 147 K HA -0.093 4.226 4.320 -0.002 0.000 0.210 147 K C 2.031 178.508 176.600 -0.205 0.000 1.045 147 K CA 1.302 57.490 56.287 -0.165 0.000 0.937 147 K CB -0.395 31.996 32.500 -0.182 0.000 0.721 147 K HN -0.089 8.161 8.250 0.000 0.000 0.438 148 V N 2.101 121.803 119.914 -0.354 0.000 2.313 148 V HA -0.322 3.797 4.120 -0.002 0.000 0.253 148 V C 2.375 178.382 176.094 -0.145 0.000 1.070 148 V CA 1.830 63.939 62.300 -0.317 0.000 1.057 148 V CB -0.411 31.130 31.823 -0.469 0.000 0.653 148 V HN 0.388 8.578 8.190 0.000 0.000 0.450 149 M N -1.267 118.287 119.600 -0.076 0.000 2.200 149 M HA -0.106 4.373 4.480 -0.002 0.000 0.265 149 M C 2.385 178.674 176.300 -0.018 0.000 1.066 149 M CA 1.712 57.024 55.300 0.021 0.000 1.127 149 M CB -0.584 32.076 32.600 0.101 0.000 1.379 149 M HN 0.451 8.741 8.290 0.000 0.000 0.420 150 A N 0.386 123.173 122.820 -0.054 0.000 1.849 150 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 150 A C 1.284 178.841 177.584 -0.045 0.000 1.202 150 A CA 1.942 53.947 52.037 -0.053 0.000 0.629 150 A CB -0.975 17.985 19.000 -0.066 0.000 0.834 150 A HN 0.578 8.728 8.150 0.000 0.000 0.447 151 G N -3.815 104.940 108.800 -0.074 0.000 2.347 151 G HA2 0.244 4.203 3.960 -0.002 0.000 0.477 151 G HA3 0.244 4.203 3.960 -0.002 0.000 0.477 151 G C -2.203 172.602 174.900 -0.159 0.000 1.349 151 G CA -0.153 44.893 45.100 -0.090 0.000 1.000 151 G HN 0.121 8.411 8.290 0.000 0.000 0.605 152 P HA 0.171 4.591 4.420 0.000 0.000 0.222 152 P C -0.228 176.776 177.300 -0.495 0.000 1.153 152 P CA 1.084 63.885 63.100 -0.498 0.000 0.798 152 P CB 0.046 31.268 31.700 -0.797 0.000 0.796 153 Y N 0.726 121.022 120.300 -0.006 0.000 2.426 153 Y HA 0.471 5.020 4.550 -0.002 0.000 0.325 153 Y C -1.990 173.905 175.900 -0.008 0.000 0.989 153 Y CA -2.948 55.149 58.100 -0.005 0.000 1.284 153 Y CB 0.109 38.568 38.460 -0.000 0.000 1.104 153 Y HN -0.032 8.248 8.280 0.000 0.000 0.481 154 P HA 0.000 4.420 4.420 0.000 0.000 0.216 154 P CA 0.000 63.129 63.100 0.049 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726