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 1yl3_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIQQESRLKV ADNSGAREVL VIKVLGGSGR RYANIGDVVV ATVKDATPGG DATA SEQUENCE VVKKGQVVKA VVVRTKRGVR RPDGSYIRFD ENACVIIRDD KSPRGTRIFG DATA SEQUENCE PVARELRDKD FMKIISLAPE VI 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.543 55.300 0.405 0.000 0.988 1 M CB 0.000 32.698 32.600 0.163 0.000 1.302 2 I N 1.840 122.457 120.570 0.078 0.000 7.450 2 I HA -0.260 3.910 4.170 -0.000 0.000 0.126 2 I C 0.067 176.158 176.117 -0.042 0.000 1.839 2 I CA 0.704 62.011 61.300 0.012 0.000 2.040 2 I CB -1.067 36.939 38.000 0.009 0.000 3.653 2 I HN 0.798 9.008 8.210 -0.000 0.000 0.170 3 Q N 3.697 123.454 119.800 -0.071 0.000 2.943 3 Q HA 0.661 5.001 4.340 -0.000 0.000 0.341 3 Q C 0.120 176.075 176.000 -0.075 0.000 0.858 3 Q CA -0.536 55.201 55.803 -0.109 0.000 0.804 3 Q CB 1.087 29.700 28.738 -0.209 0.000 1.399 3 Q HN 0.471 8.741 8.270 -0.000 0.000 0.511 4 Q N -0.271 119.482 119.800 -0.078 0.000 1.134 4 Q HA -0.279 4.061 4.340 -0.000 0.000 0.391 4 Q C 0.724 176.702 176.000 -0.038 0.000 1.017 4 Q CA 2.119 57.891 55.803 -0.052 0.000 0.532 4 Q CB -1.082 27.628 28.738 -0.046 0.000 5.001 4 Q HN 0.843 9.113 8.270 -0.000 0.000 0.513 5 E N 0.610 120.794 120.200 -0.026 0.000 2.502 5 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 5 E C 0.190 176.780 176.600 -0.016 0.000 1.062 5 E CA 0.545 56.933 56.400 -0.020 0.000 0.867 5 E CB -0.040 29.651 29.700 -0.015 0.000 0.888 5 E HN 0.405 8.765 8.360 -0.000 0.000 0.510 6 S N 1.813 117.504 115.700 -0.015 0.000 2.571 6 S HA -0.051 4.419 4.470 -0.000 0.000 0.298 6 S C 0.310 174.904 174.600 -0.009 0.000 1.280 6 S CA -0.213 57.982 58.200 -0.008 0.000 1.052 6 S CB 0.438 63.636 63.200 -0.003 0.000 0.799 6 S HN 0.216 8.526 8.310 -0.000 0.000 0.501 7 R N 1.741 122.238 120.500 -0.004 0.000 2.643 7 R HA 0.851 5.191 4.340 -0.000 0.000 0.272 7 R C -0.168 176.130 176.300 -0.003 0.000 0.995 7 R CA -0.978 55.118 56.100 -0.007 0.000 1.032 7 R CB 0.500 30.797 30.300 -0.006 0.000 1.126 7 R HN 0.734 9.004 8.270 -0.000 0.000 0.505 8 L N -1.736 119.483 121.223 -0.007 0.000 2.630 8 L HA 0.696 5.036 4.340 -0.000 0.000 0.258 8 L C -1.266 175.598 176.870 -0.010 0.000 1.072 8 L CA -1.593 53.246 54.840 -0.001 0.000 0.885 8 L CB 1.598 43.657 42.059 -0.001 0.000 1.502 8 L HN 0.340 8.570 8.230 -0.000 0.000 0.406 9 K N -0.196 120.200 120.400 -0.006 0.000 2.331 9 K HA 0.743 5.063 4.320 -0.000 0.000 0.238 9 K C -0.481 176.091 176.600 -0.045 0.000 1.058 9 K CA -0.726 55.542 56.287 -0.031 0.000 0.871 9 K CB 1.692 34.168 32.500 -0.040 0.000 1.292 9 K HN 0.431 8.681 8.250 -0.000 0.000 0.470 10 V N -0.358 119.499 119.914 -0.095 0.000 3.697 10 V HA 0.504 4.624 4.120 -0.000 0.000 0.285 10 V C 0.710 176.716 176.094 -0.146 0.000 1.041 10 V CA 0.459 62.686 62.300 -0.122 0.000 1.045 10 V CB 0.871 32.588 31.823 -0.177 0.000 1.227 10 V HN 0.923 9.113 8.190 -0.000 0.000 0.448 11 A N -0.335 122.402 122.820 -0.139 0.000 2.408 11 A HA 0.225 4.545 4.320 -0.000 0.000 0.195 11 A C -0.110 177.530 177.584 0.094 0.000 2.215 11 A CA 0.222 52.266 52.037 0.012 0.000 1.224 11 A CB -0.243 18.881 19.000 0.207 0.000 0.924 11 A HN 0.864 9.014 8.150 -0.000 0.000 0.450 12 D N -0.327 120.062 120.400 -0.019 0.000 2.457 12 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 12 D C -0.330 175.947 176.300 -0.038 0.000 1.041 12 D CA -0.716 53.292 54.000 0.015 0.000 0.861 12 D CB 0.554 41.362 40.800 0.015 0.000 1.394 12 D HN 0.011 8.381 8.370 -0.000 0.000 0.473 13 N N 0.503 119.200 118.700 -0.006 0.000 2.515 13 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 13 N C 1.038 176.532 175.510 -0.027 0.000 1.182 13 N CA -0.018 53.017 53.050 -0.026 0.000 0.879 13 N CB -0.021 38.468 38.487 0.004 0.000 0.984 13 N HN 0.302 8.682 8.380 -0.000 0.000 0.453 14 S N 0.342 116.029 115.700 -0.022 0.000 2.448 14 S HA -0.216 4.254 4.470 -0.000 0.000 0.250 14 S C 1.693 176.279 174.600 -0.024 0.000 1.088 14 S CA 1.884 60.073 58.200 -0.019 0.000 1.058 14 S CB -0.286 62.901 63.200 -0.021 0.000 0.873 14 S HN 0.752 9.062 8.310 -0.000 0.000 0.473 15 G N -0.870 107.907 108.800 -0.038 0.000 2.227 15 G HA2 0.093 4.053 3.960 -0.000 0.000 0.168 15 G HA3 0.093 4.053 3.960 -0.000 0.000 0.168 15 G C 0.168 175.042 174.900 -0.044 0.000 1.006 15 G CA 0.245 45.324 45.100 -0.036 0.000 0.684 15 G HN 0.800 9.090 8.290 -0.000 0.000 0.489 16 A N -0.305 122.482 122.820 -0.055 0.000 3.037 16 A HA 0.924 5.244 4.320 -0.000 0.000 0.192 16 A C 1.466 179.007 177.584 -0.072 0.000 2.048 16 A CA 1.483 53.486 52.037 -0.056 0.000 0.928 16 A CB 0.334 19.300 19.000 -0.057 0.000 1.895 16 A HN 0.600 8.750 8.150 -0.000 0.000 0.777 17 R N -2.825 117.629 120.500 -0.076 0.000 4.290 17 R HA 0.138 4.478 4.340 -0.000 0.000 0.036 17 R C -0.839 175.418 176.300 -0.072 0.000 0.800 17 R CA 0.243 56.291 56.100 -0.086 0.000 2.409 17 R CB 0.374 30.637 30.300 -0.062 0.000 1.201 17 R HN 0.705 8.975 8.270 -0.000 0.000 0.471 18 E N 0.529 120.699 120.200 -0.050 0.000 2.390 18 E HA 0.585 4.935 4.350 -0.000 0.000 0.277 18 E C -1.642 174.940 176.600 -0.031 0.000 0.939 18 E CA -0.736 55.641 56.400 -0.038 0.000 0.769 18 E CB 3.643 33.325 29.700 -0.030 0.000 1.251 18 E HN -0.134 8.226 8.360 -0.000 0.000 0.450 19 V N 1.725 121.623 119.914 -0.027 0.000 3.078 19 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 19 V C -1.017 175.065 176.094 -0.021 0.000 1.138 19 V CA -0.953 61.332 62.300 -0.024 0.000 1.007 19 V CB 2.151 33.957 31.823 -0.027 0.000 1.045 19 V HN 0.574 8.764 8.190 -0.000 0.000 0.432 20 L N 2.860 124.071 121.223 -0.020 0.000 2.287 20 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 20 L C -0.200 176.656 176.870 -0.023 0.000 1.022 20 L CA -0.387 54.442 54.840 -0.019 0.000 0.814 20 L CB 1.603 43.652 42.059 -0.017 0.000 1.217 20 L HN 0.505 8.735 8.230 -0.000 0.000 0.420 21 V N 6.025 125.924 119.914 -0.026 0.000 3.484 21 V HA 0.028 4.148 4.120 -0.000 0.000 0.304 21 V C 0.828 176.902 176.094 -0.034 0.000 1.116 21 V CA 0.746 63.027 62.300 -0.032 0.000 1.187 21 V CB 1.363 33.161 31.823 -0.041 0.000 1.062 21 V HN 0.803 8.993 8.190 -0.000 0.000 0.489 22 I N -0.279 120.269 120.570 -0.038 0.000 3.621 22 I HA 0.294 4.464 4.170 -0.000 0.000 0.271 22 I C 0.083 176.171 176.117 -0.049 0.000 0.643 22 I CA -0.685 60.592 61.300 -0.037 0.000 2.930 22 I CB 0.336 38.318 38.000 -0.029 0.000 1.514 22 I HN 0.408 8.618 8.210 -0.000 0.000 0.526 23 K N 1.659 122.033 120.400 -0.043 0.000 2.237 23 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 23 K C -0.967 175.601 176.600 -0.054 0.000 1.015 23 K CA 0.086 56.344 56.287 -0.048 0.000 0.949 23 K CB 1.166 33.647 32.500 -0.032 0.000 0.976 23 K HN 0.076 8.326 8.250 -0.000 0.000 0.472 24 V N 6.686 126.558 119.914 -0.069 0.000 2.318 24 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 24 V C 0.131 176.205 176.094 -0.034 0.000 1.030 24 V CA -0.656 61.605 62.300 -0.065 0.000 0.844 24 V CB 0.443 32.198 31.823 -0.113 0.000 1.015 24 V HN 0.683 8.873 8.190 -0.000 0.000 0.460 25 L N 4.111 125.325 121.223 -0.016 0.000 2.461 25 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 25 L C 1.584 178.459 176.870 0.009 0.000 1.248 25 L CA 1.463 56.302 54.840 -0.001 0.000 0.823 25 L CB 0.087 42.152 42.059 0.010 0.000 1.111 25 L HN 0.810 9.040 8.230 -0.000 0.000 0.516 26 G N -0.848 107.960 108.800 0.014 0.000 2.909 26 G HA2 0.151 4.111 3.960 -0.000 0.000 0.198 26 G HA3 0.151 4.111 3.960 -0.000 0.000 0.198 26 G C 0.327 175.235 174.900 0.013 0.000 1.124 26 G CA -0.099 45.012 45.100 0.018 0.000 0.796 26 G HN 1.497 9.787 8.290 -0.000 0.000 0.489 27 G N -0.323 108.482 108.800 0.008 0.000 2.661 27 G HA2 0.541 4.501 3.960 -0.000 0.000 0.262 27 G HA3 0.541 4.501 3.960 -0.000 0.000 0.262 27 G C 0.315 175.218 174.900 0.005 0.000 1.310 27 G CA 0.650 45.754 45.100 0.006 0.000 1.160 27 G HN 1.888 10.178 8.290 -0.000 0.000 0.598 28 S N -0.094 115.606 115.700 -0.000 0.000 2.594 28 S HA 0.149 4.619 4.470 -0.000 0.000 0.633 28 S C 2.538 177.139 174.600 0.001 0.000 3.314 28 S CA 1.976 60.175 58.200 -0.001 0.000 3.536 28 S CB -0.802 62.398 63.200 0.001 0.000 0.335 28 S HN 2.862 11.172 8.310 -0.000 0.000 1.789 29 G N 1.274 110.076 108.800 0.003 0.000 2.693 29 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.354 29 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.354 29 G C 0.003 174.906 174.900 0.006 0.000 1.207 29 G CA 1.436 46.543 45.100 0.011 0.000 0.958 29 G HN 1.414 9.704 8.290 -0.000 0.000 0.560 30 R N -0.393 120.120 120.500 0.022 0.000 2.849 30 R HA -0.153 4.187 4.340 -0.000 0.000 0.171 30 R C 0.553 176.818 176.300 -0.059 0.000 1.246 30 R CA 1.541 57.651 56.100 0.018 0.000 1.112 30 R CB -0.276 30.029 30.300 0.008 0.000 2.877 30 R HN 0.770 9.040 8.270 -0.000 0.000 0.254 31 R N 2.349 122.779 120.500 -0.117 0.000 2.637 31 R HA 0.186 4.526 4.340 -0.000 0.000 0.446 31 R C -1.098 174.323 176.300 -1.464 0.000 1.024 31 R CA -0.345 55.388 56.100 -0.611 0.000 1.080 31 R CB 0.719 30.627 30.300 -0.653 0.000 1.421 31 R HN 0.449 8.719 8.270 -0.000 0.000 0.593 32 Y N -0.035 120.262 120.300 -0.006 0.000 2.399 32 Y HA 0.479 5.029 4.550 -0.000 0.000 0.327 32 Y C -0.322 175.570 175.900 -0.013 0.000 1.111 32 Y CA -1.117 56.977 58.100 -0.010 0.000 1.047 32 Y CB 1.781 40.236 38.460 -0.010 0.000 1.259 32 Y HN 0.055 8.335 8.280 -0.000 0.000 0.434 33 A N 3.518 126.378 122.820 0.067 0.000 2.310 33 A HA 0.783 5.103 4.320 -0.000 0.000 0.299 33 A C -0.437 177.181 177.584 0.057 0.000 1.147 33 A CA -0.375 51.683 52.037 0.034 0.000 0.818 33 A CB 0.457 19.454 19.000 -0.006 0.000 1.096 33 A HN 0.799 8.950 8.150 -0.000 0.000 0.495 34 N N 1.093 119.805 118.700 0.021 0.000 2.635 34 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 34 N C -1.242 174.249 175.510 -0.031 0.000 1.078 34 N CA -0.640 52.408 53.050 -0.004 0.000 1.012 34 N CB 1.047 39.540 38.487 0.010 0.000 1.677 34 N HN 0.518 8.898 8.380 -0.000 0.000 0.514 35 I N 1.253 121.781 120.570 -0.070 0.000 3.415 35 I HA -0.182 3.988 4.170 -0.000 0.000 0.361 35 I C 1.716 177.814 176.117 -0.033 0.000 1.155 35 I CA 1.549 62.803 61.300 -0.076 0.000 1.595 35 I CB -1.047 36.888 38.000 -0.107 0.000 1.239 35 I HN 0.944 9.154 8.210 -0.000 0.000 0.463 36 G N 2.858 111.640 108.800 -0.030 0.000 2.358 36 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 36 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 36 G C 0.292 175.231 174.900 0.065 0.000 1.073 36 G CA 0.164 45.295 45.100 0.052 0.000 0.635 36 G HN 0.711 9.001 8.290 -0.000 0.000 0.509 37 D N 0.200 120.613 120.400 0.022 0.000 2.372 37 D HA 0.457 5.097 4.640 -0.000 0.000 0.243 37 D C 0.454 176.751 176.300 -0.005 0.000 1.297 37 D CA 0.820 54.839 54.000 0.031 0.000 0.958 37 D CB 1.254 42.068 40.800 0.023 0.000 1.114 37 D HN 0.446 8.816 8.370 -0.000 0.000 0.496 38 V N 0.616 120.536 119.914 0.010 0.000 2.623 38 V HA 0.300 4.420 4.120 -0.000 0.000 0.304 38 V C 0.132 176.218 176.094 -0.013 0.000 1.054 38 V CA -0.853 61.441 62.300 -0.010 0.000 0.882 38 V CB 1.810 33.658 31.823 0.041 0.000 1.002 38 V HN 0.232 8.422 8.190 -0.000 0.000 0.424 39 V N 4.246 124.141 119.914 -0.031 0.000 2.850 39 V HA 0.618 4.738 4.120 -0.000 0.000 0.315 39 V C -0.221 175.858 176.094 -0.025 0.000 1.064 39 V CA -0.860 61.422 62.300 -0.030 0.000 0.979 39 V CB 2.283 34.084 31.823 -0.037 0.000 1.039 39 V HN 0.577 8.767 8.190 -0.000 0.000 0.452 40 V N 2.295 122.194 119.914 -0.024 0.000 2.448 40 V HA 0.961 5.081 4.120 -0.000 0.000 0.295 40 V C 0.187 176.267 176.094 -0.024 0.000 1.025 40 V CA 0.705 62.993 62.300 -0.020 0.000 0.859 40 V CB 1.080 32.893 31.823 -0.017 0.000 0.988 40 V HN 1.358 9.548 8.190 -0.000 0.000 0.431 41 A N 4.462 127.269 122.820 -0.022 0.000 2.645 41 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 41 A C -0.311 177.261 177.584 -0.020 0.000 1.030 41 A CA 0.235 52.259 52.037 -0.022 0.000 0.566 41 A CB 1.115 20.099 19.000 -0.026 0.000 1.527 41 A HN 1.436 9.586 8.150 -0.000 0.000 0.684 42 T N -3.415 111.127 114.554 -0.020 0.000 2.647 42 T HA 0.530 4.880 4.350 -0.000 0.000 0.302 42 T C -0.873 173.815 174.700 -0.020 0.000 1.389 42 T CA 0.169 62.258 62.100 -0.019 0.000 1.037 42 T CB 0.027 68.885 68.868 -0.016 0.000 1.755 42 T HN 1.710 9.950 8.240 -0.000 0.000 0.467 43 V N 2.787 122.690 119.914 -0.019 0.000 2.420 43 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 43 V C 1.529 177.612 176.094 -0.018 0.000 1.003 43 V CA 0.354 62.642 62.300 -0.019 0.000 1.092 43 V CB -0.138 31.674 31.823 -0.018 0.000 1.002 43 V HN 0.839 9.029 8.190 -0.000 0.000 0.473 44 K N 2.396 122.785 120.400 -0.019 0.000 2.128 44 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 44 K C -0.082 176.508 176.600 -0.017 0.000 1.050 44 K CA 1.071 57.348 56.287 -0.016 0.000 0.966 44 K CB 0.367 32.858 32.500 -0.016 0.000 0.759 44 K HN 1.007 9.257 8.250 -0.000 0.000 0.454 45 D N -1.079 119.309 120.400 -0.020 0.000 2.878 45 D HA 0.397 5.037 4.640 -0.000 0.000 0.211 45 D C -1.474 174.810 176.300 -0.027 0.000 1.271 45 D CA -0.702 53.286 54.000 -0.021 0.000 0.845 45 D CB 1.233 42.021 40.800 -0.020 0.000 1.679 45 D HN 0.049 8.419 8.370 -0.000 0.000 0.536 46 A N 1.030 123.835 122.820 -0.025 0.000 2.430 46 A HA 0.872 5.192 4.320 -0.000 0.000 0.300 46 A C 0.646 178.214 177.584 -0.027 0.000 1.124 46 A CA -0.215 51.804 52.037 -0.030 0.000 0.766 46 A CB 1.254 20.239 19.000 -0.026 0.000 1.328 46 A HN 0.899 9.049 8.150 -0.000 0.000 0.424 47 T N -0.448 114.088 114.554 -0.030 0.000 2.625 47 T HA 0.196 4.546 4.350 -0.000 0.000 0.357 47 T C -1.909 172.780 174.700 -0.018 0.000 1.053 47 T CA -0.199 61.886 62.100 -0.025 0.000 1.037 47 T CB -0.531 68.320 68.868 -0.027 0.000 1.123 47 T HN 0.466 8.706 8.240 -0.000 0.000 0.520 48 P HA 0.169 4.589 4.420 -0.000 0.000 0.252 48 P C 0.695 177.989 177.300 -0.010 0.000 1.635 48 P CA 0.350 63.444 63.100 -0.010 0.000 1.206 48 P CB -1.047 30.649 31.700 -0.008 0.000 1.911 49 G N 3.185 111.978 108.800 -0.011 0.000 2.216 49 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 49 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 49 G C 1.148 176.042 174.900 -0.010 0.000 0.837 49 G CA 0.009 45.103 45.100 -0.011 0.000 1.227 49 G HN 0.530 8.820 8.290 -0.000 0.000 0.407 50 G N -0.391 108.402 108.800 -0.012 0.000 2.604 50 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 50 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 50 G C 1.319 176.215 174.900 -0.008 0.000 1.265 50 G CA 2.318 47.412 45.100 -0.010 0.000 0.804 50 G HN 1.323 9.613 8.290 -0.000 0.000 0.579 51 V N -0.794 119.115 119.914 -0.009 0.000 3.509 51 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 51 V C 1.595 177.685 176.094 -0.008 0.000 1.618 51 V CA 0.418 62.714 62.300 -0.006 0.000 1.088 51 V CB 0.458 32.278 31.823 -0.004 0.000 0.909 51 V HN 0.238 8.428 8.190 -0.000 0.000 0.429 52 V N -1.490 118.417 119.914 -0.011 0.000 2.543 52 V HA 0.396 4.516 4.120 -0.000 0.000 0.232 52 V C 0.617 176.704 176.094 -0.012 0.000 1.087 52 V CA 0.269 62.561 62.300 -0.013 0.000 1.113 52 V CB -0.502 31.310 31.823 -0.018 0.000 0.779 52 V HN 0.533 8.723 8.190 -0.000 0.000 0.495 53 K N 0.104 120.495 120.400 -0.014 0.000 6.218 53 K HA -0.123 4.197 4.320 -0.000 0.000 0.632 53 K C -0.457 176.135 176.600 -0.014 0.000 2.514 53 K CA -0.074 56.205 56.287 -0.013 0.000 1.962 53 K CB -0.203 32.291 32.500 -0.010 0.000 2.781 53 K HN 0.423 8.673 8.250 -0.000 0.000 0.213 54 K N 0.300 120.692 120.400 -0.014 0.000 2.508 54 K HA 0.006 4.326 4.320 -0.000 0.000 0.273 54 K C 0.989 177.581 176.600 -0.013 0.000 0.964 54 K CA 1.826 58.104 56.287 -0.014 0.000 0.948 54 K CB 0.067 32.559 32.500 -0.013 0.000 0.917 54 K HN 0.778 9.028 8.250 -0.000 0.000 0.512 55 G N 2.339 111.131 108.800 -0.013 0.000 2.421 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.300 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.300 55 G C -0.384 174.509 174.900 -0.011 0.000 0.974 55 G CA 0.298 45.391 45.100 -0.012 0.000 1.062 55 G HN 0.396 8.686 8.290 -0.000 0.000 0.514 56 Q N -0.956 118.836 119.800 -0.012 0.000 2.274 56 Q HA 0.448 4.788 4.340 -0.000 0.000 0.260 56 Q C 0.318 176.311 176.000 -0.012 0.000 0.974 56 Q CA -0.771 55.026 55.803 -0.011 0.000 0.876 56 Q CB 2.263 30.994 28.738 -0.012 0.000 1.297 56 Q HN 0.131 8.401 8.270 -0.000 0.000 0.446 57 V N 3.811 123.719 119.914 -0.010 0.000 2.421 57 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 57 V C 0.178 176.266 176.094 -0.009 0.000 1.031 57 V CA 0.145 62.439 62.300 -0.010 0.000 1.032 57 V CB 0.353 32.171 31.823 -0.008 0.000 1.009 57 V HN 0.458 8.648 8.190 -0.000 0.000 0.477 58 V N 4.518 124.425 119.914 -0.012 0.000 3.181 58 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 58 V C -0.435 175.651 176.094 -0.012 0.000 1.214 58 V CA -1.353 60.940 62.300 -0.011 0.000 1.053 58 V CB 2.478 34.293 31.823 -0.014 0.000 1.069 58 V HN 0.654 8.844 8.190 -0.000 0.000 0.441 59 K N 0.289 120.683 120.400 -0.010 0.000 2.328 59 K HA 0.935 5.255 4.320 -0.000 0.000 0.246 59 K C -0.726 175.863 176.600 -0.018 0.000 0.955 59 K CA -0.394 55.887 56.287 -0.010 0.000 0.817 59 K CB 2.312 34.814 32.500 0.003 0.000 1.208 59 K HN 1.111 9.361 8.250 -0.000 0.000 0.432 60 A N 0.973 123.774 122.820 -0.032 0.000 2.564 60 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 60 A C -1.713 175.808 177.584 -0.106 0.000 1.102 60 A CA -0.639 51.361 52.037 -0.061 0.000 0.660 60 A CB 1.253 20.217 19.000 -0.059 0.000 1.283 60 A HN 0.312 8.462 8.150 -0.000 0.000 0.430 61 V N 0.542 120.338 119.914 -0.197 0.000 2.628 61 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 61 V C -0.018 175.931 176.094 -0.242 0.000 1.045 61 V CA -0.718 61.394 62.300 -0.312 0.000 0.905 61 V CB 1.803 33.146 31.823 -0.801 0.000 0.997 61 V HN 0.795 8.985 8.190 -0.000 0.000 0.436 62 V N 5.195 125.001 119.914 -0.180 0.000 2.434 62 V HA 0.031 4.151 4.120 -0.000 0.000 0.281 62 V C 0.837 176.865 176.094 -0.109 0.000 1.005 62 V CA 0.376 62.608 62.300 -0.113 0.000 1.089 62 V CB 0.405 32.182 31.823 -0.076 0.000 0.978 62 V HN 0.757 8.947 8.190 -0.000 0.000 0.474 63 V N 3.506 123.377 119.914 -0.070 0.000 3.502 63 V HA 0.345 4.465 4.120 -0.000 0.000 0.288 63 V C 0.585 176.679 176.094 -0.001 0.000 1.461 63 V CA 0.045 62.327 62.300 -0.031 0.000 1.029 63 V CB -0.324 31.502 31.823 0.006 0.000 0.843 63 V HN 0.973 9.163 8.190 -0.000 0.000 0.438 64 R N 0.801 121.264 120.500 -0.062 0.000 3.008 64 R HA 0.397 4.737 4.340 -0.000 0.000 0.284 64 R C -1.573 174.644 176.300 -0.138 0.000 1.187 64 R CA 0.331 56.336 56.100 -0.157 0.000 1.139 64 R CB 1.312 31.939 30.300 0.545 0.000 1.273 64 R HN 0.163 8.433 8.270 -0.000 0.000 0.410 65 T N 2.771 117.101 114.554 -0.374 0.000 3.031 65 T HA 0.237 4.587 4.350 -0.000 0.000 0.305 65 T C -0.156 174.481 174.700 -0.105 0.000 0.985 65 T CA -0.825 61.184 62.100 -0.151 0.000 1.008 65 T CB 1.088 69.887 68.868 -0.115 0.000 1.005 65 T HN 0.627 8.867 8.240 -0.000 0.000 0.444 66 K N 4.034 124.443 120.400 0.015 0.000 3.156 66 K HA 0.153 4.473 4.320 -0.000 0.000 0.276 66 K C 1.052 177.665 176.600 0.021 0.000 0.852 66 K CA 0.213 56.526 56.287 0.045 0.000 1.083 66 K CB -0.379 32.166 32.500 0.075 0.000 1.018 66 K HN 0.447 8.697 8.250 -0.000 0.000 0.444 67 R N 0.494 120.990 120.500 -0.007 0.000 2.362 67 R HA 0.148 4.488 4.340 -0.000 0.000 0.227 67 R C 0.171 176.477 176.300 0.010 0.000 0.905 67 R CA 0.500 56.601 56.100 0.001 0.000 1.067 67 R CB -0.082 30.213 30.300 -0.009 0.000 1.078 67 R HN 0.536 8.806 8.270 -0.000 0.000 0.516 68 G N 2.013 110.818 108.800 0.008 0.000 2.666 68 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.185 68 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.185 68 G C -0.295 174.636 174.900 0.051 0.000 0.483 68 G CA -0.136 44.994 45.100 0.051 0.000 0.902 68 G HN 0.090 8.380 8.290 -0.000 0.000 0.380 69 V N 4.831 124.742 119.914 -0.005 0.000 2.630 69 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 69 V C 0.976 177.007 176.094 -0.105 0.000 1.046 69 V CA -0.846 61.423 62.300 -0.052 0.000 0.934 69 V CB 1.720 33.488 31.823 -0.091 0.000 1.003 69 V HN 0.828 9.018 8.190 -0.000 0.000 0.451 70 R N 3.313 123.672 120.500 -0.235 0.000 2.357 70 R HA 0.603 4.943 4.340 -0.000 0.000 0.296 70 R C -0.422 175.663 176.300 -0.359 0.000 1.052 70 R CA -0.680 55.069 56.100 -0.586 0.000 0.988 70 R CB 1.276 31.181 30.300 -0.658 0.000 1.025 70 R HN 0.521 8.791 8.270 -0.000 0.000 0.469 71 R N 3.241 123.529 120.500 -0.355 0.000 2.445 71 R HA 0.221 4.561 4.340 -0.000 0.000 0.308 71 R C -1.697 174.499 176.300 -0.174 0.000 0.961 71 R CA -2.041 53.947 56.100 -0.185 0.000 0.862 71 R CB 1.175 31.410 30.300 -0.108 0.000 1.144 71 R HN 0.379 8.649 8.270 -0.000 0.000 0.447 72 P HA -0.163 4.257 4.420 -0.000 0.000 0.260 72 P C -0.475 176.791 177.300 -0.058 0.000 1.264 72 P CA 1.091 64.144 63.100 -0.079 0.000 0.748 72 P CB 0.226 31.893 31.700 -0.054 0.000 1.025 73 D N -0.820 119.538 120.400 -0.070 0.000 2.593 73 D HA 0.252 4.892 4.640 -0.000 0.000 0.241 73 D C 1.382 177.662 176.300 -0.034 0.000 1.257 73 D CA -0.115 53.861 54.000 -0.039 0.000 0.828 73 D CB -0.699 40.084 40.800 -0.029 0.000 1.049 73 D HN 0.005 8.375 8.370 -0.000 0.000 0.490 74 G N 0.809 109.573 108.800 -0.061 0.000 2.473 74 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.307 74 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.307 74 G C 0.216 175.151 174.900 0.058 0.000 0.937 74 G CA 1.076 46.168 45.100 -0.013 0.000 0.947 74 G HN 0.346 8.636 8.290 -0.000 0.000 0.513 75 S N -1.436 114.238 115.700 -0.043 0.000 2.600 75 S HA 0.792 5.262 4.470 -0.000 0.000 0.300 75 S C -0.995 173.635 174.600 0.050 0.000 1.087 75 S CA -0.691 57.568 58.200 0.099 0.000 0.965 75 S CB 1.768 64.997 63.200 0.048 0.000 1.089 75 S HN 0.266 8.576 8.310 -0.000 0.000 0.496 76 Y N 0.862 121.171 120.300 0.015 0.000 2.425 76 Y HA 0.650 5.200 4.550 -0.000 0.000 0.344 76 Y C -0.338 175.581 175.900 0.031 0.000 0.969 76 Y CA -0.956 57.154 58.100 0.016 0.000 1.052 76 Y CB 1.323 39.789 38.460 0.011 0.000 1.215 76 Y HN 0.430 8.710 8.280 -0.000 0.000 0.451 77 I N 4.561 125.240 120.570 0.182 0.000 2.533 77 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 77 I C -1.186 175.007 176.117 0.126 0.000 1.056 77 I CA -1.045 60.344 61.300 0.149 0.000 1.057 77 I CB 1.487 39.557 38.000 0.116 0.000 1.240 77 I HN 0.807 9.017 8.210 -0.000 0.000 0.423 78 R N 6.616 127.234 120.500 0.196 0.000 2.739 78 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 78 R C -1.550 175.037 176.300 0.477 0.000 1.010 78 R CA -0.776 55.432 56.100 0.179 0.000 0.897 78 R CB 2.291 32.663 30.300 0.120 0.000 1.236 78 R HN 0.382 8.652 8.270 -0.000 0.000 0.466 79 F N 0.216 120.185 119.950 0.032 0.000 2.522 79 F HA 0.232 4.759 4.527 -0.000 0.000 0.324 79 F C 0.958 176.773 175.800 0.026 0.000 1.077 79 F CA -1.108 56.909 58.000 0.028 0.000 0.944 79 F CB 2.069 41.086 39.000 0.029 0.000 1.175 79 F HN 0.506 8.806 8.300 -0.000 0.000 0.468 80 D N 1.280 121.801 120.400 0.202 0.000 2.411 80 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 80 D C 0.507 176.886 176.300 0.131 0.000 0.988 80 D CA 1.324 55.393 54.000 0.116 0.000 0.938 80 D CB 0.430 41.264 40.800 0.055 0.000 0.883 80 D HN 0.568 8.938 8.370 -0.000 0.000 0.525 81 E N -0.366 119.959 120.200 0.208 0.000 2.350 81 E HA 0.279 4.629 4.350 -0.000 0.000 0.243 81 E C -1.414 175.275 176.600 0.148 0.000 0.959 81 E CA -0.644 55.856 56.400 0.167 0.000 0.883 81 E CB 1.159 30.955 29.700 0.160 0.000 1.820 81 E HN -0.186 8.174 8.360 -0.000 0.000 0.441 82 N N -0.413 118.354 118.700 0.111 0.000 2.629 82 N HA 0.584 5.324 4.740 -0.000 0.000 0.277 82 N C -1.629 173.915 175.510 0.057 0.000 1.188 82 N CA -0.241 52.850 53.050 0.067 0.000 0.835 82 N CB 1.962 40.474 38.487 0.040 0.000 1.420 82 N HN 0.602 8.982 8.380 -0.000 0.000 0.542 83 A N 0.180 123.037 122.820 0.063 0.000 2.564 83 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 83 A C -1.092 176.508 177.584 0.027 0.000 1.102 83 A CA -0.550 51.513 52.037 0.043 0.000 0.660 83 A CB 0.609 19.648 19.000 0.065 0.000 1.283 83 A HN 0.636 8.786 8.150 -0.000 0.000 0.430 84 C N -1.863 117.438 119.300 0.002 0.000 3.133 84 C HA 0.762 5.222 4.460 -0.000 0.000 0.370 84 C C -0.865 174.105 174.990 -0.033 0.000 2.940 84 C CA -0.264 58.740 59.018 -0.022 0.000 1.183 84 C CB 0.902 28.607 27.740 -0.058 0.000 3.321 84 C HN 1.037 9.267 8.230 -0.000 0.000 0.419 85 V N 0.986 120.858 119.914 -0.069 0.000 2.914 85 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 85 V C -0.625 175.428 176.094 -0.069 0.000 1.084 85 V CA -0.378 61.884 62.300 -0.063 0.000 0.963 85 V CB 1.787 33.568 31.823 -0.070 0.000 1.025 85 V HN 0.677 8.867 8.190 -0.000 0.000 0.432 86 I N 2.592 123.137 120.570 -0.042 0.000 2.566 86 I HA 0.541 4.711 4.170 -0.000 0.000 0.303 86 I C -0.918 175.190 176.117 -0.015 0.000 0.983 86 I CA -0.295 60.986 61.300 -0.031 0.000 1.235 86 I CB 1.815 39.802 38.000 -0.022 0.000 1.386 86 I HN 0.500 8.710 8.210 -0.000 0.000 0.494 87 I N 4.442 125.010 120.570 -0.003 0.000 3.174 87 I HA 0.414 4.584 4.170 -0.000 0.000 0.313 87 I C -0.797 175.337 176.117 0.029 0.000 1.155 87 I CA -0.771 60.544 61.300 0.025 0.000 0.977 87 I CB 1.522 39.551 38.000 0.048 0.000 1.248 87 I HN 0.300 8.510 8.210 -0.000 0.000 0.453 88 R N 2.224 122.748 120.500 0.041 0.000 2.294 88 R HA 0.330 4.670 4.340 -0.000 0.000 0.319 88 R C 0.156 176.483 176.300 0.045 0.000 0.984 88 R CA -0.586 55.534 56.100 0.034 0.000 0.861 88 R CB 0.590 30.909 30.300 0.031 0.000 1.104 88 R HN 0.657 8.927 8.270 -0.000 0.000 0.451 89 D N 2.123 122.545 120.400 0.036 0.000 3.348 89 D HA -0.272 4.368 4.640 -0.000 0.000 0.303 89 D C -0.465 175.867 176.300 0.053 0.000 1.138 89 D CA 2.075 56.099 54.000 0.040 0.000 1.017 89 D CB -0.203 40.613 40.800 0.026 0.000 1.037 89 D HN 0.622 8.992 8.370 -0.000 0.000 0.525 90 D N 2.496 122.920 120.400 0.040 0.000 2.497 90 D HA 0.001 4.641 4.640 -0.000 0.000 0.285 90 D C 0.016 176.355 176.300 0.066 0.000 1.452 90 D CA 0.308 54.330 54.000 0.036 0.000 1.132 90 D CB -0.561 40.253 40.800 0.023 0.000 1.132 90 D HN 0.205 8.575 8.370 -0.000 0.000 0.555 91 K N 1.547 122.007 120.400 0.100 0.000 4.102 91 K HA -0.160 4.160 4.320 -0.000 0.000 0.221 91 K C -0.167 176.576 176.600 0.238 0.000 0.570 91 K CA 0.294 56.720 56.287 0.232 0.000 0.783 91 K CB -1.283 31.330 32.500 0.188 0.000 1.628 91 K HN 0.534 8.784 8.250 -0.000 0.000 0.366 92 S N 0.292 116.086 115.700 0.156 0.000 2.502 92 S HA 0.500 4.970 4.470 -0.000 0.000 0.304 92 S C -2.365 172.296 174.600 0.102 0.000 1.097 92 S CA -1.932 56.346 58.200 0.130 0.000 1.045 92 S CB 2.229 65.474 63.200 0.074 0.000 1.019 92 S HN 0.009 8.319 8.310 -0.000 0.000 0.481 93 P HA 0.266 4.686 4.420 -0.000 0.000 0.272 93 P C -0.146 177.177 177.300 0.038 0.000 1.230 93 P CA -0.529 62.600 63.100 0.050 0.000 0.788 93 P CB 0.896 32.624 31.700 0.047 0.000 0.949 94 R N 1.200 121.713 120.500 0.022 0.000 2.225 94 R HA 0.111 4.451 4.340 -0.000 0.000 0.194 94 R C 1.970 178.279 176.300 0.015 0.000 0.957 94 R CA 0.595 56.706 56.100 0.017 0.000 1.042 94 R CB -0.496 29.810 30.300 0.009 0.000 1.004 94 R HN 0.557 8.827 8.270 -0.000 0.000 0.509 95 G N 2.390 111.198 108.800 0.013 0.000 3.302 95 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 95 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 95 G C 1.038 175.954 174.900 0.028 0.000 1.297 95 G CA 0.882 45.991 45.100 0.015 0.000 1.213 95 G HN 0.407 8.697 8.290 -0.000 0.000 0.508 96 T N -2.882 111.689 114.554 0.028 0.000 9.836 96 T HA -0.391 3.959 4.350 -0.000 0.000 0.418 96 T C 0.946 175.670 174.700 0.040 0.000 1.445 96 T CA 2.021 64.140 62.100 0.032 0.000 2.449 96 T CB -0.774 68.110 68.868 0.027 0.000 2.959 96 T HN 0.675 8.915 8.240 -0.000 0.000 1.181 97 R N -0.688 119.842 120.500 0.050 0.000 2.781 97 R HA 0.816 5.156 4.340 -0.000 0.000 0.269 97 R C -0.516 175.836 176.300 0.086 0.000 1.025 97 R CA -0.855 55.282 56.100 0.061 0.000 0.914 97 R CB 1.580 31.917 30.300 0.062 0.000 1.236 97 R HN 0.313 8.583 8.270 -0.000 0.000 0.465 98 I N 0.495 121.123 120.570 0.095 0.000 3.842 98 I HA 0.402 4.572 4.170 -0.000 0.000 0.273 98 I C -0.280 175.981 176.117 0.241 0.000 1.348 98 I CA -0.401 60.979 61.300 0.133 0.000 0.948 98 I CB 0.954 39.010 38.000 0.092 0.000 1.534 98 I HN 0.478 8.688 8.210 -0.000 0.000 0.656 99 F N -0.355 119.600 119.950 0.007 0.000 3.218 99 F HA 0.494 5.021 4.527 0.000 0.000 0.197 99 F C 0.833 176.631 175.800 -0.004 0.000 1.585 99 F CA 0.149 58.150 58.000 0.001 0.000 0.982 99 F CB -0.377 38.626 39.000 0.003 0.000 1.909 99 F HN 0.375 8.675 8.300 -0.000 0.000 0.262 100 G N 1.882 110.810 108.800 0.213 0.000 3.014 100 G HA2 0.217 4.177 3.960 -0.000 0.000 0.239 100 G HA3 0.217 4.177 3.960 -0.000 0.000 0.239 100 G C -2.609 172.292 174.900 0.003 0.000 1.249 100 G CA -0.520 44.598 45.100 0.030 0.000 0.867 100 G HN 0.279 8.569 8.290 -0.000 0.000 0.607 101 P HA 0.341 4.761 4.420 -0.000 0.000 0.276 101 P C -0.133 177.242 177.300 0.126 0.000 1.244 101 P CA -0.430 62.645 63.100 -0.040 0.000 0.801 101 P CB 1.505 33.125 31.700 -0.132 0.000 1.006 102 V N -0.013 120.001 119.914 0.167 0.000 3.285 102 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 102 V C 0.125 176.363 176.094 0.239 0.000 1.247 102 V CA -1.080 61.368 62.300 0.247 0.000 1.035 102 V CB 1.144 33.053 31.823 0.142 0.000 1.223 102 V HN 0.718 8.908 8.190 -0.000 0.000 0.475 103 A N -0.550 122.362 122.820 0.153 0.000 2.356 103 A HA 0.695 5.014 4.320 -0.000 0.000 0.310 103 A C 0.486 178.112 177.584 0.070 0.000 1.075 103 A CA -0.712 51.388 52.037 0.105 0.000 0.746 103 A CB 1.269 20.302 19.000 0.055 0.000 1.221 103 A HN 0.668 8.818 8.150 -0.000 0.000 0.443 104 R N 1.028 121.565 120.500 0.062 0.000 2.375 104 R HA -0.247 4.093 4.340 -0.000 0.000 0.270 104 R C 1.600 177.933 176.300 0.055 0.000 1.218 104 R CA 2.102 58.233 56.100 0.052 0.000 1.047 104 R CB -0.430 29.892 30.300 0.036 0.000 0.873 104 R HN 0.843 9.113 8.270 -0.000 0.000 0.497 105 E N 0.647 120.878 120.200 0.051 0.000 2.055 105 E HA -0.254 4.096 4.350 -0.000 0.000 0.209 105 E C 2.046 178.714 176.600 0.113 0.000 1.036 105 E CA 1.762 58.197 56.400 0.059 0.000 0.849 105 E CB -0.761 28.961 29.700 0.037 0.000 0.767 105 E HN 0.364 8.724 8.360 -0.000 0.000 0.461 106 L N 0.520 121.830 121.223 0.146 0.000 1.965 106 L HA -0.278 4.062 4.340 -0.000 0.000 0.226 106 L C 2.803 179.812 176.870 0.232 0.000 1.083 106 L CA 2.184 57.195 54.840 0.284 0.000 0.790 106 L CB -1.096 41.099 42.059 0.227 0.000 0.898 106 L HN 0.134 8.364 8.230 -0.000 0.000 0.439 107 R N 0.334 120.912 120.500 0.131 0.000 2.168 107 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 107 R C 1.992 178.311 176.300 0.031 0.000 1.123 107 R CA 2.174 58.311 56.100 0.063 0.000 0.928 107 R CB -0.951 29.374 30.300 0.042 0.000 0.873 107 R HN 0.523 8.793 8.270 -0.000 0.000 0.434 108 D N 0.513 120.938 120.400 0.042 0.000 2.204 108 D HA -0.230 4.410 4.640 -0.000 0.000 0.189 108 D C 1.508 177.811 176.300 0.005 0.000 1.006 108 D CA 1.762 55.775 54.000 0.022 0.000 0.855 108 D CB -0.164 40.656 40.800 0.032 0.000 0.946 108 D HN 0.318 8.688 8.370 -0.000 0.000 0.448 109 K N 0.136 120.563 120.400 0.046 0.000 2.444 109 K HA -0.006 4.314 4.320 -0.000 0.000 0.193 109 K C -0.770 175.692 176.600 -0.229 0.000 1.024 109 K CA 0.132 56.433 56.287 0.023 0.000 1.077 109 K CB 0.610 33.208 32.500 0.164 0.000 0.833 109 K HN 0.068 8.318 8.250 -0.000 0.000 0.517 110 D N -0.462 119.730 120.400 -0.348 0.000 2.941 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 110 D C -0.960 174.616 176.300 -1.206 0.000 0.994 110 D CA 0.469 54.063 54.000 -0.676 0.000 0.899 110 D CB -1.627 38.782 40.800 -0.652 0.000 0.885 110 D HN 0.147 8.517 8.370 -0.000 0.000 0.420 111 F N 0.316 120.272 119.950 0.010 0.000 2.520 111 F HA 0.206 4.733 4.527 0.000 0.000 0.371 111 F C 1.725 177.535 175.800 0.016 0.000 1.540 111 F CA -0.717 57.291 58.000 0.013 0.000 1.091 111 F CB 0.379 39.388 39.000 0.016 0.000 1.488 111 F HN -0.004 8.296 8.300 -0.000 0.000 0.538 112 M N 0.628 120.286 119.600 0.098 0.000 2.399 112 M HA -0.267 4.213 4.480 -0.000 0.000 0.263 112 M C 2.218 178.571 176.300 0.088 0.000 1.067 112 M CA 2.166 57.509 55.300 0.072 0.000 1.084 112 M CB -0.664 31.954 32.600 0.030 0.000 1.252 112 M HN 0.343 8.633 8.290 -0.000 0.000 0.454 113 K N -0.090 120.359 120.400 0.081 0.000 2.054 113 K HA -0.293 4.027 4.320 -0.000 0.000 0.227 113 K C 1.902 178.550 176.600 0.080 0.000 1.019 113 K CA 2.455 58.787 56.287 0.075 0.000 0.978 113 K CB -1.167 31.385 32.500 0.087 0.000 0.782 113 K HN 0.399 8.649 8.250 -0.000 0.000 0.454 114 I N 1.090 121.724 120.570 0.108 0.000 2.052 114 I HA -0.332 3.838 4.170 -0.000 0.000 0.235 114 I C 2.617 178.785 176.117 0.085 0.000 1.046 114 I CA 1.701 63.057 61.300 0.094 0.000 1.308 114 I CB -0.560 37.502 38.000 0.103 0.000 1.031 114 I HN 0.240 8.450 8.210 -0.000 0.000 0.395 115 I N 0.924 121.555 120.570 0.101 0.000 2.267 115 I HA -0.498 3.672 4.170 -0.000 0.000 0.239 115 I C 2.760 178.912 176.117 0.059 0.000 0.984 115 I CA 2.455 63.804 61.300 0.082 0.000 1.272 115 I CB -0.847 37.202 38.000 0.081 0.000 0.976 115 I HN 0.461 8.671 8.210 -0.000 0.000 0.407 116 S N 0.993 116.724 115.700 0.052 0.000 2.345 116 S HA -0.095 4.375 4.470 -0.000 0.000 0.219 116 S C 2.050 176.672 174.600 0.036 0.000 1.031 116 S CA 0.699 58.922 58.200 0.038 0.000 0.984 116 S CB -0.721 62.499 63.200 0.033 0.000 0.874 116 S HN 0.314 8.624 8.310 -0.000 0.000 0.451 117 L N 2.412 123.660 121.223 0.042 0.000 2.051 117 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 117 L C 1.861 178.753 176.870 0.036 0.000 1.076 117 L CA 1.369 56.233 54.840 0.039 0.000 0.758 117 L CB -2.373 39.715 42.059 0.048 0.000 0.890 117 L HN 0.558 8.788 8.230 -0.000 0.000 0.433 118 A N 1.070 123.916 122.820 0.043 0.000 2.610 118 A HA -0.073 4.247 4.320 -0.000 0.000 0.250 118 A C -0.665 176.926 177.584 0.011 0.000 0.978 118 A CA -0.104 51.955 52.037 0.036 0.000 0.827 118 A CB -0.494 18.533 19.000 0.046 0.000 0.867 118 A HN 0.281 8.431 8.150 -0.000 0.000 0.495 119 P HA -0.067 4.353 4.420 -0.000 0.000 0.219 119 P C 0.364 177.644 177.300 -0.033 0.000 1.150 119 P CA 1.473 64.550 63.100 -0.039 0.000 0.814 119 P CB 0.356 32.002 31.700 -0.089 0.000 0.787 120 E N -1.584 118.602 120.200 -0.024 0.000 2.407 120 E HA 0.469 4.819 4.350 -0.000 0.000 0.279 120 E C -1.977 174.631 176.600 0.013 0.000 1.012 120 E CA -0.843 55.548 56.400 -0.015 0.000 0.800 120 E CB 2.414 32.090 29.700 -0.040 0.000 1.276 120 E HN -0.342 8.018 8.360 -0.000 0.000 0.452 121 V N 3.118 123.046 119.914 0.023 0.000 2.733 121 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 121 V C -0.942 175.184 176.094 0.054 0.000 1.084 121 V CA -0.455 61.875 62.300 0.051 0.000 0.905 121 V CB 1.371 33.224 31.823 0.049 0.000 1.010 121 V HN 0.608 8.798 8.190 -0.000 0.000 0.424 122 I N 0.000 120.623 120.570 0.089 0.000 2.984 122 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 122 I CA 0.000 61.356 61.300 0.093 0.000 1.566 122 I CB 0.000 38.049 38.000 0.082 0.000 1.214 122 I HN 0.000 8.210 8.210 -0.000 0.000 0.494