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 3bbc_1_F DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGAVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.518 177.584 -0.109 0.000 1.274 2 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 N N -0.970 117.669 118.700 -0.102 0.000 3.049 3 N HA -0.120 4.619 4.740 -0.002 0.000 0.243 3 N C 0.302 175.766 175.510 -0.078 0.000 1.053 3 N CA 1.076 54.025 53.050 -0.168 0.000 0.869 3 N CB -1.736 36.390 38.487 -0.600 0.000 1.114 3 N HN 0.526 8.906 8.380 0.000 0.000 0.547 4 L N 0.412 121.612 121.223 -0.037 0.000 2.628 4 L HA 0.183 4.522 4.340 -0.002 0.000 0.229 4 L C 1.137 178.013 176.870 0.009 0.000 1.137 4 L CA -0.013 54.817 54.840 -0.018 0.000 0.909 4 L CB 0.089 42.130 42.059 -0.029 0.000 1.137 4 L HN 0.168 8.398 8.230 0.000 0.000 0.470 5 E N 1.609 121.826 120.200 0.027 0.000 2.437 5 E HA 0.098 4.447 4.350 -0.002 0.000 0.263 5 E C -0.363 176.258 176.600 0.034 0.000 1.030 5 E CA -0.014 56.405 56.400 0.033 0.000 0.934 5 E CB 0.617 30.343 29.700 0.043 0.000 0.943 5 E HN 0.179 8.539 8.360 0.000 0.000 0.444 6 R N 1.701 122.218 120.500 0.028 0.000 2.750 6 R HA 0.464 4.802 4.340 -0.002 0.000 0.281 6 R C -0.822 175.505 176.300 0.044 0.000 0.972 6 R CA -0.663 55.456 56.100 0.030 0.000 0.912 6 R CB 2.256 32.569 30.300 0.021 0.000 1.187 6 R HN 0.406 8.676 8.270 0.000 0.000 0.464 7 T N 0.912 115.498 114.554 0.053 0.000 2.907 7 T HA 0.528 4.877 4.350 -0.002 0.000 0.292 7 T C -1.625 173.163 174.700 0.148 0.000 1.043 7 T CA -0.615 61.536 62.100 0.086 0.000 1.003 7 T CB 0.681 69.563 68.868 0.024 0.000 1.084 7 T HN 0.356 8.596 8.240 0.000 0.000 0.483 8 F N 5.449 125.435 119.950 0.061 0.000 2.410 8 F HA 0.683 5.208 4.527 -0.002 0.000 0.349 8 F C -0.928 174.921 175.800 0.081 0.000 1.117 8 F CA -1.164 56.883 58.000 0.080 0.000 1.104 8 F CB 0.475 39.549 39.000 0.124 0.000 1.122 8 F HN 0.297 8.597 8.300 0.000 0.000 0.483 9 I N 5.793 125.945 120.570 -0.698 0.000 2.498 9 I HA 0.520 4.689 4.170 -0.002 0.000 0.290 9 I C -0.583 175.025 176.117 -0.850 0.000 1.032 9 I CA -0.861 60.109 61.300 -0.550 0.000 1.073 9 I CB 1.157 38.916 38.000 -0.402 0.000 1.251 9 I HN 0.718 8.928 8.210 0.000 0.000 0.426 10 A N 7.463 129.933 122.820 -0.583 0.000 2.330 10 A HA 0.764 5.082 4.320 -0.002 0.000 0.313 10 A C -0.519 176.969 177.584 -0.159 0.000 1.124 10 A CA -0.522 51.232 52.037 -0.472 0.000 0.774 10 A CB 0.909 19.577 19.000 -0.553 0.000 1.198 10 A HN 0.624 8.774 8.150 0.000 0.000 0.465 11 I N 3.178 123.689 120.570 -0.098 0.000 2.379 11 I HA 0.119 4.287 4.170 -0.002 0.000 0.290 11 I C 0.557 176.674 176.117 0.000 0.000 1.063 11 I CA -0.110 61.186 61.300 -0.007 0.000 1.351 11 I CB 0.887 38.904 38.000 0.028 0.000 1.410 11 I HN 0.653 8.863 8.210 0.000 0.000 0.505 12 K N 7.425 127.841 120.400 0.026 0.000 2.149 12 K HA 0.146 4.464 4.320 -0.002 0.000 0.245 12 K C -1.582 175.021 176.600 0.004 0.000 1.024 12 K CA -1.201 55.081 56.287 -0.009 0.000 0.899 12 K CB 0.210 32.738 32.500 0.046 0.000 1.038 12 K HN 0.241 8.491 8.250 0.000 0.000 0.496 13 P HA -0.195 4.225 4.420 0.000 0.000 0.218 13 P C 0.487 177.840 177.300 0.088 0.000 1.149 13 P CA 1.291 64.391 63.100 -0.001 0.000 0.817 13 P CB 0.065 31.730 31.700 -0.058 0.000 0.785 14 D N -0.692 119.811 120.400 0.172 0.000 2.144 14 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 14 D C 2.196 178.557 176.300 0.101 0.000 0.984 14 D CA 1.708 55.808 54.000 0.168 0.000 0.834 14 D CB -1.555 39.381 40.800 0.225 0.000 0.955 14 D HN 0.144 8.514 8.370 0.000 0.000 0.465 15 G N 0.912 109.769 108.800 0.095 0.000 2.418 15 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.217 15 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.217 15 G C 1.924 176.844 174.900 0.034 0.000 1.158 15 G CA 1.206 46.334 45.100 0.046 0.000 0.771 15 G HN 0.303 8.593 8.290 0.000 0.000 0.545 16 V N 0.362 120.318 119.914 0.070 0.000 2.295 16 V HA -0.180 3.938 4.120 -0.002 0.000 0.246 16 V C 2.943 179.078 176.094 0.069 0.000 1.049 16 V CA 1.809 64.166 62.300 0.095 0.000 1.024 16 V CB -0.430 31.505 31.823 0.187 0.000 0.648 16 V HN 0.291 8.481 8.190 0.000 0.000 0.447 17 Q N -0.030 119.812 119.800 0.069 0.000 2.170 17 Q HA -0.115 4.224 4.340 -0.002 0.000 0.203 17 Q C 2.154 178.174 176.000 0.033 0.000 0.976 17 Q CA 1.277 57.114 55.803 0.057 0.000 0.858 17 Q CB -0.176 28.601 28.738 0.064 0.000 0.907 17 Q HN 0.595 8.865 8.270 0.000 0.000 0.433 18 R N -0.822 119.690 120.500 0.021 0.000 2.388 18 R HA 0.159 4.498 4.340 -0.002 0.000 0.247 18 R C 0.656 176.931 176.300 -0.042 0.000 0.931 18 R CA 0.457 56.555 56.100 -0.004 0.000 1.082 18 R CB 0.471 30.770 30.300 -0.000 0.000 1.135 18 R HN 0.257 8.527 8.270 0.000 0.000 0.525 19 G N 1.263 110.042 108.800 -0.035 0.000 2.212 19 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.255 19 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.255 19 G C 0.317 175.157 174.900 -0.100 0.000 1.062 19 G CA -0.181 44.889 45.100 -0.051 0.000 0.815 19 G HN 0.330 8.620 8.290 0.000 0.000 0.497 20 L N -0.395 120.756 121.223 -0.120 0.000 2.693 20 L HA 0.169 4.507 4.340 -0.002 0.000 0.235 20 L C 2.526 179.330 176.870 -0.110 0.000 1.127 20 L CA -0.045 54.672 54.840 -0.205 0.000 0.914 20 L CB 0.383 42.251 42.059 -0.319 0.000 1.193 20 L HN 0.205 8.435 8.230 0.000 0.000 0.502 21 V N 0.556 120.440 119.914 -0.050 0.000 2.287 21 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 21 V C 2.567 178.667 176.094 0.011 0.000 1.053 21 V CA 2.360 64.656 62.300 -0.007 0.000 1.027 21 V CB -1.075 30.739 31.823 -0.015 0.000 0.646 21 V HN 0.590 8.780 8.190 0.000 0.000 0.447 22 G N -0.379 108.416 108.800 -0.008 0.000 2.404 22 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.215 22 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.215 22 G C 1.485 176.404 174.900 0.032 0.000 1.174 22 G CA 0.995 46.104 45.100 0.016 0.000 0.780 22 G HN 0.539 8.829 8.290 0.000 0.000 0.537 23 E N 0.791 120.986 120.200 -0.008 0.000 2.070 23 E HA -0.134 4.214 4.350 -0.002 0.000 0.197 23 E C 2.365 179.005 176.600 0.066 0.000 1.004 23 E CA 1.139 57.545 56.400 0.011 0.000 0.805 23 E CB -0.436 29.217 29.700 -0.080 0.000 0.744 23 E HN 0.517 8.877 8.360 0.000 0.000 0.451 24 I N -0.018 120.588 120.570 0.060 0.000 2.202 24 I HA -0.225 3.943 4.170 -0.002 0.000 0.242 24 I C 2.351 178.592 176.117 0.207 0.000 1.091 24 I CA 1.012 62.397 61.300 0.141 0.000 1.368 24 I CB -0.246 37.825 38.000 0.119 0.000 1.058 24 I HN 0.153 8.363 8.210 0.000 0.000 0.410 25 I N 0.710 121.394 120.570 0.190 0.000 2.208 25 I HA -0.336 3.832 4.170 -0.002 0.000 0.245 25 I C 2.615 178.872 176.117 0.234 0.000 1.097 25 I CA 1.412 62.879 61.300 0.279 0.000 1.363 25 I CB -0.423 37.750 38.000 0.288 0.000 1.051 25 I HN 0.204 8.414 8.210 0.000 0.000 0.413 26 K N 1.205 121.698 120.400 0.154 0.000 2.103 26 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 26 K C 2.300 178.937 176.600 0.062 0.000 1.048 26 K CA 1.429 57.781 56.287 0.109 0.000 0.930 26 K CB -0.013 32.532 32.500 0.075 0.000 0.716 26 K HN 0.253 8.503 8.250 0.000 0.000 0.444 27 R N -0.638 119.887 120.500 0.042 0.000 2.081 27 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 27 R C 2.291 178.465 176.300 -0.210 0.000 1.131 27 R CA 1.737 57.791 56.100 -0.077 0.000 0.960 27 R CB -0.354 29.888 30.300 -0.097 0.000 0.856 27 R HN 0.202 8.472 8.270 0.000 0.000 0.436 28 F N 1.114 120.897 119.950 -0.278 0.000 2.146 28 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 28 F C 2.332 177.965 175.800 -0.279 0.000 1.096 28 F CA 1.254 58.937 58.000 -0.528 0.000 1.275 28 F CB -0.093 37.973 39.000 -1.557 0.000 1.008 28 F HN 0.038 8.338 8.300 0.000 0.000 0.480 29 E N 0.104 120.359 120.200 0.092 0.000 2.051 29 E HA -0.274 4.075 4.350 -0.002 0.000 0.192 29 E C 2.229 178.883 176.600 0.091 0.000 0.991 29 E CA 1.428 57.967 56.400 0.233 0.000 0.799 29 E CB -0.404 29.458 29.700 0.269 0.000 0.748 29 E HN 0.580 8.940 8.360 0.000 0.000 0.449 30 Q N 1.220 121.031 119.800 0.018 0.000 2.224 30 Q HA -0.179 4.160 4.340 -0.002 0.000 0.203 30 Q C 1.909 177.846 176.000 -0.105 0.000 0.970 30 Q CA 1.339 57.123 55.803 -0.031 0.000 0.865 30 Q CB -0.124 28.593 28.738 -0.035 0.000 0.922 30 Q HN -0.063 8.207 8.270 0.000 0.000 0.445 31 K N 0.620 120.917 120.400 -0.172 0.000 2.211 31 K HA -0.040 4.278 4.320 -0.002 0.000 0.203 31 K C 1.120 177.478 176.600 -0.403 0.000 1.050 31 K CA 1.694 57.790 56.287 -0.318 0.000 0.945 31 K CB -0.248 31.990 32.500 -0.437 0.000 0.732 31 K HN 0.509 8.759 8.250 0.000 0.000 0.451 32 G N -1.847 106.797 108.800 -0.261 0.000 2.205 32 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.180 32 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.180 32 G C -0.137 174.728 174.900 -0.057 0.000 1.004 32 G CA -0.175 44.803 45.100 -0.203 0.000 0.670 32 G HN 0.116 8.406 8.290 0.000 0.000 0.496 33 F N 1.062 121.119 119.950 0.179 0.000 2.406 33 F HA 0.660 5.186 4.527 -0.002 0.000 0.327 33 F C 1.130 177.232 175.800 0.505 0.000 1.153 33 F CA -0.635 57.568 58.000 0.339 0.000 1.218 33 F CB 0.703 39.926 39.000 0.372 0.000 1.215 33 F HN 0.078 8.378 8.300 0.000 0.000 0.570 34 R N 2.226 123.119 120.500 0.654 0.000 2.294 34 R HA 0.484 4.822 4.340 -0.002 0.000 0.319 34 R C -1.266 175.142 176.300 0.181 0.000 0.984 34 R CA -1.033 55.285 56.100 0.365 0.000 0.861 34 R CB 0.903 31.250 30.300 0.078 0.000 1.104 34 R HN 0.630 8.900 8.270 0.000 0.000 0.451 35 L N 5.870 127.015 121.223 -0.130 0.000 2.361 35 L HA 0.103 4.442 4.340 -0.002 0.000 0.278 35 L C 0.062 176.757 176.870 -0.292 0.000 1.113 35 L CA 0.501 54.864 54.840 -0.796 0.000 0.849 35 L CB 1.523 43.079 42.059 -0.838 0.000 1.155 35 L HN 0.643 8.873 8.230 0.000 0.000 0.452 36 V N 4.668 124.351 119.914 -0.385 0.000 2.795 36 V HA 0.479 4.597 4.120 -0.002 0.000 0.243 36 V C 0.768 176.713 176.094 -0.249 0.000 1.069 36 V CA 0.830 63.004 62.300 -0.210 0.000 1.089 36 V CB -0.221 31.477 31.823 -0.210 0.000 0.756 36 V HN 0.904 9.094 8.190 0.000 0.000 0.471 37 A N 0.052 122.618 122.820 -0.424 0.000 2.594 37 A HA 0.876 5.195 4.320 -0.002 0.000 0.295 37 A C -1.107 176.293 177.584 -0.306 0.000 1.071 37 A CA -0.390 51.379 52.037 -0.447 0.000 0.685 37 A CB 2.190 20.588 19.000 -1.003 0.000 1.285 37 A HN 0.186 8.336 8.150 0.000 0.000 0.405 38 M N 1.927 121.543 119.600 0.026 0.000 2.333 38 M HA 0.542 5.021 4.480 -0.002 0.000 0.286 38 M C -1.830 174.647 176.300 0.295 0.000 1.113 38 M CA -0.271 55.134 55.300 0.174 0.000 0.959 38 M CB 1.848 34.447 32.600 -0.002 0.000 1.776 38 M HN 0.895 9.185 8.290 0.000 0.000 0.492 39 K N 2.546 123.136 120.400 0.317 0.000 2.536 39 K HA 0.687 5.006 4.320 -0.002 0.000 0.269 39 K C -2.194 174.548 176.600 0.236 0.000 0.965 39 K CA -0.842 55.578 56.287 0.222 0.000 0.860 39 K CB 2.301 34.889 32.500 0.145 0.000 1.423 39 K HN 0.496 8.746 8.250 0.000 0.000 0.438 40 F N 3.357 123.326 119.950 0.032 0.000 2.507 40 F HA 0.634 5.160 4.527 -0.002 0.000 0.328 40 F C -1.518 174.287 175.800 0.009 0.000 1.136 40 F CA -0.712 57.299 58.000 0.020 0.000 0.930 40 F CB 1.293 40.302 39.000 0.014 0.000 1.166 40 F HN 0.666 8.966 8.300 0.000 0.000 0.436 41 L N 3.557 124.549 121.223 -0.384 0.000 2.622 41 L HA 0.604 4.943 4.340 -0.002 0.000 0.258 41 L C -1.620 175.039 176.870 -0.351 0.000 0.996 41 L CA -1.252 53.391 54.840 -0.329 0.000 0.858 41 L CB 2.038 43.996 42.059 -0.168 0.000 1.449 41 L HN 0.676 8.906 8.230 0.000 0.000 0.411 42 R N 2.101 122.431 120.500 -0.283 0.000 2.210 42 R HA 0.693 5.032 4.340 -0.002 0.000 0.338 42 R C -0.256 175.937 176.300 -0.180 0.000 1.062 42 R CA 0.086 56.062 56.100 -0.208 0.000 0.902 42 R CB 1.171 31.369 30.300 -0.170 0.000 1.050 42 R HN 0.898 9.168 8.270 0.000 0.000 0.461 43 A N 3.693 126.430 122.820 -0.140 0.000 2.440 43 A HA 0.196 4.514 4.320 -0.002 0.000 0.251 43 A C 0.267 177.744 177.584 -0.180 0.000 1.089 43 A CA -0.204 51.705 52.037 -0.214 0.000 0.779 43 A CB 0.453 19.407 19.000 -0.078 0.000 1.022 43 A HN 0.925 9.075 8.150 0.000 0.000 0.492 44 S N 1.766 117.328 115.700 -0.230 0.000 2.584 44 S HA 0.107 4.576 4.470 -0.002 0.000 0.270 44 S C 0.772 175.335 174.600 -0.062 0.000 1.346 44 S CA 0.214 58.339 58.200 -0.125 0.000 1.018 44 S CB 0.661 63.789 63.200 -0.120 0.000 0.899 44 S HN 0.733 9.043 8.310 0.000 0.000 0.542 45 E N 1.257 121.430 120.200 -0.045 0.000 2.097 45 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 45 E C 2.017 178.615 176.600 -0.003 0.000 1.000 45 E CA 1.948 58.333 56.400 -0.025 0.000 0.804 45 E CB -0.176 29.510 29.700 -0.023 0.000 0.740 45 E HN 0.989 9.349 8.360 0.000 0.000 0.454 46 E N -0.203 119.993 120.200 -0.006 0.000 2.106 46 E HA -0.224 4.124 4.350 -0.002 0.000 0.192 46 E C 1.901 178.495 176.600 -0.011 0.000 0.984 46 E CA 1.595 57.997 56.400 0.002 0.000 0.806 46 E CB -0.520 29.174 29.700 -0.010 0.000 0.750 46 E HN 0.341 8.701 8.360 0.000 0.000 0.458 47 H N 0.344 119.314 119.070 -0.167 0.000 2.321 47 H HA -0.000 4.554 4.556 -0.002 0.000 0.300 47 H C 1.830 177.016 175.328 -0.237 0.000 1.087 47 H CA 2.164 58.036 56.048 -0.292 0.000 1.319 47 H CB -0.050 29.446 29.762 -0.443 0.000 1.379 47 H HN 0.168 8.448 8.280 0.000 0.000 0.501 48 L N -0.016 121.205 121.223 -0.004 0.000 2.093 48 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 48 L C 2.417 179.412 176.870 0.209 0.000 1.085 48 L CA 1.244 56.146 54.840 0.104 0.000 0.755 48 L CB -0.249 41.889 42.059 0.131 0.000 0.904 48 L HN 0.241 8.471 8.230 0.000 0.000 0.435 49 K N -0.403 120.087 120.400 0.151 0.000 2.097 49 K HA -0.209 4.109 4.320 -0.002 0.000 0.206 49 K C 2.210 178.946 176.600 0.226 0.000 1.049 49 K CA 1.217 57.685 56.287 0.303 0.000 0.933 49 K CB -0.060 32.595 32.500 0.259 0.000 0.717 49 K HN 0.140 8.390 8.250 0.000 0.000 0.442 50 Q N -0.120 119.707 119.800 0.044 0.000 2.030 50 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 50 Q C 1.986 177.951 176.000 -0.059 0.000 0.986 50 Q CA 1.900 57.669 55.803 -0.056 0.000 0.843 50 Q CB -0.413 28.205 28.738 -0.200 0.000 0.904 50 Q HN 0.412 8.682 8.270 0.000 0.000 0.420 51 H N -1.432 117.514 119.070 -0.206 0.000 2.321 51 H HA -0.193 4.361 4.556 -0.002 0.000 0.295 51 H C 0.365 175.567 175.328 -0.209 0.000 1.102 51 H CA 1.867 57.764 56.048 -0.251 0.000 1.266 51 H CB -0.015 29.572 29.762 -0.291 0.000 1.363 51 H HN 0.292 8.572 8.280 0.000 0.000 0.492 52 Y N -0.443 119.997 120.300 0.233 0.000 2.683 52 Y HA 0.148 4.696 4.550 -0.002 0.000 0.297 52 Y C 1.716 177.766 175.900 0.250 0.000 1.147 52 Y CA -0.213 58.062 58.100 0.292 0.000 1.274 52 Y CB -0.234 38.514 38.460 0.481 0.000 1.143 52 Y HN 0.290 8.570 8.280 0.000 0.000 0.527 53 I N -0.042 120.647 120.570 0.199 0.000 2.315 53 I HA -0.363 3.805 4.170 -0.002 0.000 0.251 53 I C 1.380 177.495 176.117 -0.003 0.000 1.125 53 I CA 1.760 63.099 61.300 0.065 0.000 1.392 53 I CB 0.212 38.216 38.000 0.006 0.000 1.065 53 I HN 0.182 8.392 8.210 0.000 0.000 0.424 54 D N 0.501 120.930 120.400 0.048 0.000 2.310 54 D HA -0.069 4.569 4.640 -0.002 0.000 0.212 54 D C 1.787 178.096 176.300 0.016 0.000 0.965 54 D CA 1.035 55.052 54.000 0.029 0.000 0.879 54 D CB 0.006 40.842 40.800 0.060 0.000 0.921 54 D HN 0.447 8.817 8.370 0.000 0.000 0.510 55 L N 0.634 121.892 121.223 0.058 0.000 2.667 55 L HA 0.141 4.480 4.340 -0.002 0.000 0.232 55 L C 2.071 178.681 176.870 -0.432 0.000 1.138 55 L CA -0.086 54.752 54.840 -0.003 0.000 0.921 55 L CB -0.044 42.214 42.059 0.332 0.000 1.180 55 L HN -0.024 8.206 8.230 0.000 0.000 0.487 56 K N -0.643 119.317 120.400 -0.735 0.000 2.280 56 K HA -0.129 4.189 4.320 -0.002 0.000 0.202 56 K C 0.552 176.644 176.600 -0.847 0.000 1.047 56 K CA 1.270 56.658 56.287 -1.497 0.000 0.942 56 K CB 0.027 32.001 32.500 -0.876 0.000 0.739 56 K HN 0.204 8.454 8.250 0.000 0.000 0.457 57 D N 0.894 121.015 120.400 -0.465 0.000 2.368 57 D HA 0.068 4.706 4.640 -0.002 0.000 0.218 57 D C -0.240 175.904 176.300 -0.261 0.000 1.112 57 D CA 0.032 53.860 54.000 -0.287 0.000 0.834 57 D CB 0.419 41.105 40.800 -0.190 0.000 0.953 57 D HN 0.144 8.514 8.370 0.000 0.000 0.505 58 R N 0.860 121.131 120.500 -0.381 0.000 2.404 58 R HA 0.238 4.577 4.340 -0.002 0.000 0.291 58 R C -1.672 174.377 176.300 -0.420 0.000 1.025 58 R CA -1.674 54.132 56.100 -0.490 0.000 0.991 58 R CB 0.354 30.062 30.300 -0.988 0.000 1.053 58 R HN -0.169 8.101 8.270 0.000 0.000 0.479 59 P HA -0.147 4.273 4.420 0.000 0.000 0.218 59 P C 0.793 178.084 177.300 -0.016 0.000 1.146 59 P CA 1.273 64.324 63.100 -0.081 0.000 0.813 59 P CB -0.049 31.652 31.700 0.002 0.000 0.778 60 F N -3.788 116.220 119.950 0.097 0.000 2.797 60 F HA 0.237 4.763 4.527 -0.002 0.000 0.302 60 F C 1.714 177.583 175.800 0.116 0.000 1.130 60 F CA -0.629 57.420 58.000 0.082 0.000 1.387 60 F CB -1.515 37.516 39.000 0.053 0.000 1.107 60 F HN -0.194 8.106 8.300 0.000 0.000 0.577 61 F N 3.233 123.097 119.950 -0.143 0.000 2.113 61 F HA 0.114 4.640 4.527 -0.002 0.000 0.297 61 F C -0.728 175.103 175.800 0.052 0.000 1.103 61 F CA 0.760 58.732 58.000 -0.045 0.000 1.248 61 F CB -1.617 37.286 39.000 -0.161 0.000 0.999 61 F HN -0.117 8.183 8.300 0.000 0.000 0.475 62 P HA -0.114 4.306 4.420 0.000 0.000 0.215 62 P C 1.769 179.036 177.300 -0.055 0.000 1.153 62 P CA 2.296 65.358 63.100 -0.065 0.000 0.853 62 P CB -0.568 31.158 31.700 0.043 0.000 0.788 63 G N -0.183 108.637 108.800 0.034 0.000 2.408 63 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 63 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 63 G C 1.442 176.387 174.900 0.076 0.000 1.150 63 G CA 0.504 45.639 45.100 0.058 0.000 0.776 63 G HN 0.241 8.531 8.290 0.000 0.000 0.542 64 L N 0.903 122.167 121.223 0.070 0.000 2.046 64 L HA 0.030 4.369 4.340 -0.002 0.000 0.208 64 L C 2.781 179.626 176.870 -0.040 0.000 1.077 64 L CA 1.519 56.396 54.840 0.063 0.000 0.747 64 L CB -0.613 41.450 42.059 0.007 0.000 0.896 64 L HN 0.057 8.287 8.230 0.000 0.000 0.432 65 V N 0.225 120.014 119.914 -0.209 0.000 2.358 65 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 65 V C 2.681 178.727 176.094 -0.080 0.000 1.047 65 V CA 2.062 64.243 62.300 -0.199 0.000 1.035 65 V CB -0.765 30.831 31.823 -0.379 0.000 0.658 65 V HN 0.588 8.778 8.190 0.000 0.000 0.452 66 K N -0.234 120.141 120.400 -0.042 0.000 2.026 66 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 66 K C 2.348 178.982 176.600 0.058 0.000 1.048 66 K CA 2.179 58.469 56.287 0.007 0.000 0.929 66 K CB -0.472 32.040 32.500 0.020 0.000 0.713 66 K HN 0.522 8.772 8.250 0.000 0.000 0.439 67 Y N 1.014 121.298 120.300 -0.027 0.000 2.128 67 Y HA -0.186 4.362 4.550 -0.002 0.000 0.284 67 Y C 1.922 177.828 175.900 0.010 0.000 1.154 67 Y CA 1.664 59.759 58.100 -0.008 0.000 1.149 67 Y CB -0.234 38.220 38.460 -0.010 0.000 0.976 67 Y HN 0.042 8.322 8.280 0.000 0.000 0.505 68 M N 0.858 120.258 119.600 -0.333 0.000 2.460 68 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 68 M C 1.700 177.905 176.300 -0.158 0.000 1.071 68 M CA 1.239 56.325 55.300 -0.356 0.000 1.096 68 M CB -1.194 31.345 32.600 -0.101 0.000 1.408 68 M HN 0.576 8.866 8.290 0.000 0.000 0.463 69 N N 0.152 118.795 118.700 -0.095 0.000 2.299 69 N HA -0.040 4.699 4.740 -0.002 0.000 0.187 69 N C 1.194 176.669 175.510 -0.058 0.000 1.099 69 N CA 0.624 53.634 53.050 -0.067 0.000 0.867 69 N CB 0.416 38.873 38.487 -0.049 0.000 0.974 69 N HN 0.287 8.667 8.380 0.000 0.000 0.477 70 S N -1.031 114.643 115.700 -0.044 0.000 2.555 70 S HA 0.225 4.694 4.470 -0.002 0.000 0.230 70 S C 0.880 175.472 174.600 -0.013 0.000 0.978 70 S CA 0.316 58.514 58.200 -0.004 0.000 0.934 70 S CB 0.225 63.460 63.200 0.058 0.000 0.766 70 S HN 0.336 8.646 8.310 0.000 0.000 0.533 71 G N 0.872 109.643 108.800 -0.048 0.000 2.600 71 G HA2 0.561 4.519 3.960 -0.002 0.000 0.293 71 G HA3 0.561 4.519 3.960 -0.002 0.000 0.293 71 G C -3.531 171.297 174.900 -0.120 0.000 1.408 71 G CA -1.288 43.778 45.100 -0.056 0.000 0.782 71 G HN 0.060 8.350 8.290 0.000 0.000 0.482 72 P HA 0.402 4.822 4.420 0.000 0.000 0.275 72 P C 0.130 177.290 177.300 -0.232 0.000 1.228 72 P CA -0.143 62.723 63.100 -0.390 0.000 0.786 72 P CB 1.540 32.689 31.700 -0.919 0.000 0.927 73 V N 0.277 120.064 119.914 -0.212 0.000 2.881 73 V HA 0.577 4.696 4.120 -0.002 0.000 0.316 73 V C -0.368 175.746 176.094 0.035 0.000 1.070 73 V CA -0.987 61.281 62.300 -0.055 0.000 0.976 73 V CB 1.947 33.745 31.823 -0.041 0.000 1.038 73 V HN 0.221 8.411 8.190 0.000 0.000 0.446 74 V N 2.908 122.888 119.914 0.110 0.000 2.347 74 V HA 0.758 4.877 4.120 -0.002 0.000 0.280 74 V C 0.648 176.732 176.094 -0.015 0.000 1.021 74 V CA 0.103 62.499 62.300 0.161 0.000 0.847 74 V CB 0.799 32.720 31.823 0.163 0.000 0.990 74 V HN 1.312 9.502 8.190 0.000 0.000 0.444 75 A N 7.094 129.918 122.820 0.006 0.000 2.290 75 A HA 0.948 5.266 4.320 -0.002 0.000 0.310 75 A C -0.409 177.275 177.584 0.165 0.000 1.202 75 A CA -0.443 51.545 52.037 -0.082 0.000 0.837 75 A CB 0.794 19.795 19.000 0.001 0.000 1.139 75 A HN 0.822 8.972 8.150 0.000 0.000 0.509 76 M N 1.796 121.362 119.600 -0.056 0.000 2.531 76 M HA 0.465 4.944 4.480 -0.002 0.000 0.286 76 M C -1.394 174.799 176.300 -0.179 0.000 1.232 76 M CA -0.634 54.611 55.300 -0.091 0.000 0.877 76 M CB 2.649 35.163 32.600 -0.144 0.000 1.726 76 M HN 0.332 8.622 8.290 0.000 0.000 0.463 77 V N 0.977 120.665 119.914 -0.377 0.000 2.540 77 V HA 0.524 4.643 4.120 -0.002 0.000 0.302 77 V C -1.665 174.166 176.094 -0.439 0.000 1.035 77 V CA -0.461 61.672 62.300 -0.278 0.000 0.873 77 V CB 1.769 33.389 31.823 -0.337 0.000 0.992 77 V HN 0.806 8.996 8.190 0.000 0.000 0.428 78 W N 2.015 123.213 121.300 -0.171 0.000 2.736 78 W HA 0.643 5.302 4.660 -0.002 0.000 0.335 78 W C -0.007 176.455 176.519 -0.095 0.000 1.059 78 W CA -0.418 56.853 57.345 -0.124 0.000 1.226 78 W CB 1.504 30.851 29.460 -0.189 0.000 1.416 78 W HN 0.519 8.699 8.180 0.000 0.000 0.505 79 E N 1.714 122.047 120.200 0.221 0.000 2.183 79 E HA 0.736 5.084 4.350 -0.002 0.000 0.271 79 E C -0.119 176.672 176.600 0.318 0.000 0.919 79 E CA -0.549 55.947 56.400 0.161 0.000 0.781 79 E CB 1.619 31.368 29.700 0.083 0.000 1.140 79 E HN 0.677 9.037 8.360 0.000 0.000 0.402 80 G N 2.251 111.215 108.800 0.273 0.000 2.325 80 G HA2 0.179 4.137 3.960 -0.002 0.000 0.297 80 G HA3 0.179 4.137 3.960 -0.002 0.000 0.297 80 G C -1.644 173.483 174.900 0.378 0.000 1.448 80 G CA -0.997 44.405 45.100 0.503 0.000 0.838 80 G HN 0.548 8.838 8.290 0.000 0.000 0.579 81 L N 0.919 122.413 121.223 0.451 0.000 2.584 81 L HA 0.304 4.642 4.340 -0.002 0.000 0.272 81 L C 1.069 178.123 176.870 0.306 0.000 1.195 81 L CA 1.143 56.171 54.840 0.314 0.000 0.920 81 L CB -0.871 41.412 42.059 0.374 0.000 1.173 81 L HN 0.796 9.026 8.230 0.000 0.000 0.489 82 N N 1.866 120.672 118.700 0.177 0.000 2.708 82 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 82 N C 1.057 176.631 175.510 0.108 0.000 1.097 82 N CA 0.716 53.844 53.050 0.130 0.000 0.710 82 N CB -0.790 37.772 38.487 0.126 0.000 1.032 82 N HN 0.552 8.932 8.380 0.000 0.000 0.551 83 V N -0.643 119.288 119.914 0.028 0.000 2.469 83 V HA -0.226 3.892 4.120 -0.002 0.000 0.251 83 V C 1.862 177.865 176.094 -0.153 0.000 1.064 83 V CA 2.180 64.307 62.300 -0.287 0.000 1.066 83 V CB -0.047 31.462 31.823 -0.524 0.000 0.667 83 V HN 0.367 8.557 8.190 0.000 0.000 0.461 84 V N 1.636 121.525 119.914 -0.040 0.000 2.220 84 V HA -0.320 3.798 4.120 -0.002 0.000 0.246 84 V C 2.550 178.648 176.094 0.006 0.000 1.049 84 V CA 2.843 65.140 62.300 -0.006 0.000 1.003 84 V CB -0.977 30.860 31.823 0.022 0.000 0.634 84 V HN 0.799 8.989 8.190 0.000 0.000 0.444 85 K N -0.288 120.126 120.400 0.024 0.000 2.097 85 K HA -0.132 4.186 4.320 -0.002 0.000 0.205 85 K C 1.986 178.607 176.600 0.034 0.000 1.050 85 K CA 1.938 58.242 56.287 0.030 0.000 0.938 85 K CB -0.743 31.778 32.500 0.035 0.000 0.718 85 K HN 0.400 8.650 8.250 0.000 0.000 0.442 86 T N 0.990 115.578 114.554 0.058 0.000 2.812 86 T HA -0.034 4.314 4.350 -0.002 0.000 0.264 86 T C 2.039 176.768 174.700 0.048 0.000 1.042 86 T CA 1.319 63.473 62.100 0.089 0.000 1.140 86 T CB -0.573 68.435 68.868 0.233 0.000 0.870 86 T HN 0.582 8.822 8.240 0.000 0.000 0.445 87 G N 1.420 110.225 108.800 0.007 0.000 2.476 87 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.218 87 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.218 87 G C 1.831 176.752 174.900 0.035 0.000 1.164 87 G CA 1.069 46.189 45.100 0.034 0.000 0.768 87 G HN 0.579 8.869 8.290 0.000 0.000 0.560 88 A N 0.034 122.865 122.820 0.018 0.000 1.908 88 A HA 0.033 4.351 4.320 -0.002 0.000 0.218 88 A C 2.636 180.222 177.584 0.003 0.000 1.181 88 A CA 1.985 54.028 52.037 0.009 0.000 0.627 88 A CB -0.713 18.291 19.000 0.007 0.000 0.818 88 A HN 0.303 8.453 8.150 0.000 0.000 0.445 89 V N -0.065 119.849 119.914 -0.001 0.000 2.287 89 V HA -0.362 3.757 4.120 -0.002 0.000 0.248 89 V C 2.655 178.727 176.094 -0.036 0.000 1.053 89 V CA 2.448 64.740 62.300 -0.014 0.000 1.027 89 V CB -0.762 31.055 31.823 -0.010 0.000 0.646 89 V HN 0.601 8.791 8.190 0.000 0.000 0.447 90 M N -0.830 118.732 119.600 -0.064 0.000 2.159 90 M HA -0.141 4.337 4.480 -0.002 0.000 0.263 90 M C 2.085 178.344 176.300 -0.068 0.000 1.063 90 M CA 1.781 57.009 55.300 -0.119 0.000 1.110 90 M CB -0.423 32.008 32.600 -0.282 0.000 1.374 90 M HN 0.274 8.564 8.290 0.000 0.000 0.411 91 L N -0.438 120.778 121.223 -0.012 0.000 2.109 91 L HA 0.067 4.406 4.340 -0.002 0.000 0.207 91 L C 1.231 178.114 176.870 0.021 0.000 1.086 91 L CA 0.694 55.556 54.840 0.037 0.000 0.760 91 L CB -1.143 40.950 42.059 0.057 0.000 0.910 91 L HN 0.544 8.774 8.230 0.000 0.000 0.437 92 G N -0.123 108.678 108.800 0.003 0.000 2.566 92 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.599 92 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.599 92 G C -0.680 174.224 174.900 0.007 0.000 1.292 92 G CA -0.903 44.195 45.100 -0.003 0.000 0.922 92 G HN 0.024 8.314 8.290 0.000 0.000 0.514 93 E N -0.310 119.892 120.200 0.004 0.000 2.404 93 E HA 0.280 4.628 4.350 -0.002 0.000 0.261 93 E C 1.849 178.460 176.600 0.018 0.000 1.074 93 E CA 0.461 56.867 56.400 0.010 0.000 0.917 93 E CB 0.447 30.150 29.700 0.005 0.000 0.965 93 E HN 0.537 8.897 8.360 0.000 0.000 0.433 94 T N 1.574 116.143 114.554 0.024 0.000 2.720 94 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 94 T C 0.769 175.481 174.700 0.020 0.000 1.037 94 T CA 1.307 63.427 62.100 0.034 0.000 1.144 94 T CB -0.241 68.651 68.868 0.040 0.000 0.864 94 T HN 0.437 8.677 8.240 0.000 0.000 0.444 95 N N 2.210 120.913 118.700 0.004 0.000 2.411 95 N HA 0.133 4.872 4.740 -0.002 0.000 0.259 95 N C -2.576 172.933 175.510 -0.001 0.000 1.103 95 N CA -2.067 50.978 53.050 -0.007 0.000 0.954 95 N CB 1.251 39.730 38.487 -0.015 0.000 1.085 95 N HN 0.061 8.441 8.380 0.000 0.000 0.485 96 P HA -0.167 4.253 4.420 0.000 0.000 0.220 96 P C 1.138 178.434 177.300 -0.007 0.000 1.144 96 P CA 1.486 64.588 63.100 0.004 0.000 0.800 96 P CB 0.167 31.874 31.700 0.011 0.000 0.772 97 A N -0.222 122.592 122.820 -0.009 0.000 1.908 97 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 97 A C 2.079 179.656 177.584 -0.011 0.000 1.181 97 A CA 1.873 53.904 52.037 -0.011 0.000 0.627 97 A CB -1.180 17.813 19.000 -0.012 0.000 0.818 97 A HN 0.097 8.247 8.150 0.000 0.000 0.445 98 D N -0.167 120.228 120.400 -0.009 0.000 2.340 98 D HA 0.105 4.743 4.640 -0.002 0.000 0.220 98 D C -0.070 176.223 176.300 -0.012 0.000 1.039 98 D CA 0.203 54.198 54.000 -0.009 0.000 0.866 98 D CB 0.119 40.916 40.800 -0.004 0.000 0.913 98 D HN 0.231 8.601 8.370 0.000 0.000 0.523 99 S N 1.327 117.018 115.700 -0.014 0.000 2.523 99 S HA 0.142 4.610 4.470 -0.002 0.000 0.275 99 S C 0.391 174.972 174.600 -0.032 0.000 1.281 99 S CA -0.431 57.758 58.200 -0.019 0.000 1.050 99 S CB 1.434 64.625 63.200 -0.015 0.000 0.937 99 S HN -0.037 8.273 8.310 0.000 0.000 0.492 100 K N 3.013 123.391 120.400 -0.037 0.000 2.144 100 K HA 0.359 4.678 4.320 -0.002 0.000 0.270 100 K C -2.652 173.908 176.600 -0.067 0.000 1.005 100 K CA -2.558 53.702 56.287 -0.046 0.000 0.932 100 K CB 0.093 32.569 32.500 -0.041 0.000 1.021 100 K HN 0.273 8.523 8.250 0.000 0.000 0.462 101 P HA -0.018 4.402 4.420 0.000 0.000 0.264 101 P C 0.711 177.951 177.300 -0.100 0.000 1.183 101 P CA 0.837 63.878 63.100 -0.098 0.000 0.763 101 P CB 0.422 32.074 31.700 -0.082 0.000 0.807 102 G N 1.375 110.095 108.800 -0.133 0.000 2.284 102 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 102 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 102 G C 0.380 175.208 174.900 -0.120 0.000 1.009 102 G CA 0.217 45.246 45.100 -0.118 0.000 0.625 102 G HN 0.822 9.112 8.290 0.000 0.000 0.501 103 T N -0.564 113.922 114.554 -0.112 0.000 2.849 103 T HA 0.707 5.055 4.350 -0.002 0.000 0.284 103 T C 1.738 176.381 174.700 -0.095 0.000 1.004 103 T CA -0.033 62.015 62.100 -0.087 0.000 1.021 103 T CB 1.578 70.412 68.868 -0.057 0.000 1.013 103 T HN 0.250 8.490 8.240 0.000 0.000 0.527 104 I N 0.637 121.201 120.570 -0.010 0.000 2.142 104 I HA -0.140 4.029 4.170 -0.002 0.000 0.240 104 I C 3.077 179.264 176.117 0.116 0.000 1.078 104 I CA 1.347 62.719 61.300 0.119 0.000 1.343 104 I CB -0.292 37.823 38.000 0.192 0.000 1.046 104 I HN 0.677 8.887 8.210 0.000 0.000 0.405 105 R N 0.519 121.063 120.500 0.073 0.000 2.092 105 R HA -0.054 4.284 4.340 -0.002 0.000 0.231 105 R C 2.407 178.707 176.300 -0.000 0.000 1.119 105 R CA 1.220 57.360 56.100 0.067 0.000 0.970 105 R CB -0.681 29.653 30.300 0.057 0.000 0.864 105 R HN 0.441 8.711 8.270 0.000 0.000 0.440 106 G N 1.292 110.060 108.800 -0.053 0.000 2.422 106 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 106 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 106 G C 0.861 175.663 174.900 -0.164 0.000 1.146 106 G CA 0.981 46.028 45.100 -0.089 0.000 0.769 106 G HN 0.201 8.491 8.290 0.000 0.000 0.547 107 D N -0.318 119.891 120.400 -0.317 0.000 2.162 107 D HA 0.046 4.685 4.640 -0.002 0.000 0.203 107 D C 1.454 177.431 176.300 -0.537 0.000 0.967 107 D CA 0.624 54.260 54.000 -0.606 0.000 0.840 107 D CB -0.031 40.103 40.800 -1.110 0.000 0.972 107 D HN 0.382 8.752 8.370 0.000 0.000 0.482 108 F N -0.350 119.605 119.950 0.008 0.000 2.767 108 F HA 0.200 4.726 4.527 -0.002 0.000 0.323 108 F C 0.818 176.628 175.800 0.017 0.000 1.091 108 F CA -0.727 57.282 58.000 0.015 0.000 1.192 108 F CB 0.252 39.266 39.000 0.023 0.000 1.056 108 F HN -0.021 8.279 8.300 0.000 0.000 0.571 109 C N -1.846 117.545 119.300 0.151 0.000 3.323 109 C HA 0.711 5.169 4.460 -0.002 0.000 0.324 109 C C 0.810 175.827 174.990 0.044 0.000 1.428 109 C CA -0.833 58.245 59.018 0.099 0.000 1.368 109 C CB 1.073 28.879 27.740 0.109 0.000 1.731 109 C HN 0.259 8.489 8.230 0.000 0.000 0.455 110 I N -0.328 120.258 120.570 0.027 0.000 4.033 110 I HA 0.185 4.354 4.170 -0.002 0.000 0.296 110 I C 0.787 176.899 176.117 -0.009 0.000 1.210 110 I CA 0.310 61.614 61.300 0.007 0.000 1.341 110 I CB 0.121 38.124 38.000 0.006 0.000 1.369 110 I HN 0.692 8.902 8.210 0.000 0.000 0.453 111 Q N 0.660 120.447 119.800 -0.021 0.000 2.342 111 Q HA 0.243 4.581 4.340 -0.002 0.000 0.267 111 Q C 0.549 176.514 176.000 -0.058 0.000 1.038 111 Q CA -0.250 55.525 55.803 -0.046 0.000 0.832 111 Q CB 3.467 32.165 28.738 -0.067 0.000 1.323 111 Q HN 0.031 8.301 8.270 0.000 0.000 0.448 112 V N 2.789 122.661 119.914 -0.070 0.000 2.490 112 V HA -0.125 3.993 4.120 -0.002 0.000 0.250 112 V C 1.377 177.397 176.094 -0.123 0.000 1.061 112 V CA 2.666 64.918 62.300 -0.080 0.000 1.064 112 V CB -0.265 31.499 31.823 -0.097 0.000 0.670 112 V HN 0.980 9.170 8.190 0.000 0.000 0.461 113 G N -0.345 108.345 108.800 -0.184 0.000 2.848 113 G HA2 0.008 3.966 3.960 -0.002 0.000 0.208 113 G HA3 0.008 3.966 3.960 -0.002 0.000 0.208 113 G C 0.807 175.382 174.900 -0.542 0.000 1.152 113 G CA -0.178 44.734 45.100 -0.313 0.000 0.789 113 G HN 0.401 8.691 8.290 0.000 0.000 0.531 114 R N 0.839 121.163 120.500 -0.293 0.000 2.655 114 R HA 0.116 4.455 4.340 -0.002 0.000 0.261 114 R C -0.271 176.030 176.300 0.001 0.000 1.624 114 R CA -0.336 55.637 56.100 -0.212 0.000 1.655 114 R CB 0.171 30.372 30.300 -0.165 0.000 1.356 114 R HN 0.378 8.648 8.270 0.000 0.000 0.684 115 N N 1.555 120.306 118.700 0.085 0.000 2.328 115 N HA 0.024 4.763 4.740 -0.002 0.000 0.247 115 N C 1.133 176.736 175.510 0.155 0.000 1.165 115 N CA -0.129 52.983 53.050 0.103 0.000 0.873 115 N CB -0.330 38.203 38.487 0.077 0.000 1.125 115 N HN 0.590 8.970 8.380 0.000 0.000 0.513 116 I N -3.765 116.919 120.570 0.189 0.000 3.772 116 I HA -0.363 3.806 4.170 -0.002 0.000 0.161 116 I C -0.405 175.799 176.117 0.146 0.000 0.376 116 I CA 1.395 62.795 61.300 0.168 0.000 1.242 116 I CB -1.427 36.655 38.000 0.137 0.000 1.081 116 I HN 0.249 8.459 8.210 0.000 0.000 0.235 117 I N -0.295 120.368 120.570 0.156 0.000 2.842 117 I HA 0.527 4.695 4.170 -0.002 0.000 0.297 117 I C -0.845 175.374 176.117 0.170 0.000 1.380 117 I CA -0.737 60.639 61.300 0.127 0.000 1.018 117 I CB 1.971 40.034 38.000 0.106 0.000 1.311 117 I HN 0.277 8.487 8.210 0.000 0.000 0.439 118 H N 4.788 123.894 119.070 0.060 0.000 2.524 118 H HA 0.833 5.387 4.556 -0.002 0.000 0.353 118 H C -0.762 174.591 175.328 0.040 0.000 1.136 118 H CA -0.215 55.899 56.048 0.111 0.000 1.193 118 H CB 2.014 31.877 29.762 0.168 0.000 1.558 118 H HN 0.701 8.981 8.280 0.000 0.000 0.515 119 G N 2.209 110.624 108.800 -0.642 0.000 2.571 119 G HA2 0.382 4.341 3.960 -0.002 0.000 0.304 119 G HA3 0.382 4.341 3.960 -0.002 0.000 0.304 119 G C -1.006 173.593 174.900 -0.501 0.000 1.314 119 G CA -0.856 43.991 45.100 -0.422 0.000 0.975 119 G HN 0.705 8.995 8.290 0.000 0.000 0.485 120 S N 0.192 115.848 115.700 -0.073 0.000 2.558 120 S HA 0.094 4.562 4.470 -0.002 0.000 0.287 120 S C 0.977 175.591 174.600 0.024 0.000 1.321 120 S CA 0.491 58.752 58.200 0.102 0.000 1.048 120 S CB 1.067 64.375 63.200 0.181 0.000 0.844 120 S HN 0.816 9.126 8.310 0.000 0.000 0.512 121 D N -0.523 119.914 120.400 0.062 0.000 2.349 121 D HA 0.106 4.745 4.640 -0.002 0.000 0.214 121 D C 0.414 176.744 176.300 0.049 0.000 1.063 121 D CA -0.027 54.002 54.000 0.048 0.000 0.847 121 D CB 0.021 40.861 40.800 0.067 0.000 0.933 121 D HN 0.406 8.776 8.370 0.000 0.000 0.513 122 S N -2.046 113.687 115.700 0.056 0.000 2.611 122 S HA 0.324 4.792 4.470 -0.002 0.000 0.268 122 S C 0.550 175.181 174.600 0.051 0.000 1.156 122 S CA -0.438 57.791 58.200 0.047 0.000 0.817 122 S CB 1.236 64.462 63.200 0.043 0.000 1.122 122 S HN -0.200 8.110 8.310 0.000 0.000 0.466 123 V N 1.850 121.790 119.914 0.043 0.000 2.358 123 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 123 V C 2.758 178.878 176.094 0.042 0.000 1.047 123 V CA 2.267 64.592 62.300 0.042 0.000 1.035 123 V CB -0.867 30.977 31.823 0.034 0.000 0.658 123 V HN 0.981 9.171 8.190 0.000 0.000 0.452 124 K N -0.014 120.407 120.400 0.035 0.000 2.032 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 124 K C 2.407 179.026 176.600 0.031 0.000 1.048 124 K CA 1.919 58.223 56.287 0.029 0.000 0.927 124 K CB -0.216 32.297 32.500 0.022 0.000 0.712 124 K HN 0.433 8.683 8.250 0.000 0.000 0.441 125 S N 0.479 116.203 115.700 0.040 0.000 2.368 125 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 125 S C 1.992 176.633 174.600 0.068 0.000 1.030 125 S CA 1.192 59.418 58.200 0.043 0.000 0.999 125 S CB -0.292 62.948 63.200 0.066 0.000 0.844 125 S HN 0.525 8.835 8.310 0.000 0.000 0.459 126 A N 1.953 124.831 122.820 0.097 0.000 1.865 126 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 126 A C 2.072 179.719 177.584 0.104 0.000 1.191 126 A CA 1.524 53.643 52.037 0.136 0.000 0.623 126 A CB -0.581 18.489 19.000 0.117 0.000 0.826 126 A HN 0.355 8.505 8.150 0.000 0.000 0.444 127 E N 0.029 120.269 120.200 0.068 0.000 2.110 127 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 127 E C 1.969 178.592 176.600 0.039 0.000 0.988 127 E CA 1.318 57.750 56.400 0.053 0.000 0.804 127 E CB -0.289 29.433 29.700 0.037 0.000 0.745 127 E HN 0.688 9.048 8.360 0.000 0.000 0.458 128 K N 0.664 121.076 120.400 0.019 0.000 2.097 128 K HA -0.108 4.210 4.320 -0.002 0.000 0.205 128 K C 2.139 178.726 176.600 -0.022 0.000 1.050 128 K CA 1.110 57.391 56.287 -0.010 0.000 0.938 128 K CB -0.002 32.478 32.500 -0.033 0.000 0.718 128 K HN 0.124 8.374 8.250 0.000 0.000 0.442 129 E N 0.657 120.846 120.200 -0.019 0.000 2.072 129 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 129 E C 1.981 178.544 176.600 -0.061 0.000 0.982 129 E CA 0.857 57.209 56.400 -0.081 0.000 0.803 129 E CB -0.049 29.566 29.700 -0.142 0.000 0.755 129 E HN 0.235 8.595 8.360 0.000 0.000 0.453 130 I N 0.940 121.549 120.570 0.066 0.000 2.163 130 I HA -0.287 3.881 4.170 -0.002 0.000 0.243 130 I C 2.339 178.590 176.117 0.222 0.000 1.085 130 I CA 0.933 62.365 61.300 0.219 0.000 1.347 130 I CB -0.183 37.918 38.000 0.168 0.000 1.044 130 I HN -0.006 8.204 8.210 0.000 0.000 0.408 131 S N 0.620 116.385 115.700 0.109 0.000 2.399 131 S HA -0.149 4.319 4.470 -0.002 0.000 0.231 131 S C 1.863 176.487 174.600 0.040 0.000 1.022 131 S CA 1.136 59.381 58.200 0.076 0.000 0.983 131 S CB -0.326 62.890 63.200 0.026 0.000 0.803 131 S HN 0.309 8.620 8.310 0.000 0.000 0.480 132 L N -0.167 121.045 121.223 -0.018 0.000 2.072 132 L HA 0.099 4.437 4.340 -0.002 0.000 0.205 132 L C 1.493 178.260 176.870 -0.172 0.000 1.079 132 L CA 1.643 56.366 54.840 -0.196 0.000 0.752 132 L CB -0.556 41.285 42.059 -0.362 0.000 0.906 132 L HN 0.372 8.602 8.230 0.000 0.000 0.436 133 W N -1.914 119.303 121.300 -0.139 0.000 2.872 133 W HA 0.240 4.899 4.660 -0.002 0.000 0.266 133 W C 0.109 176.394 176.519 -0.389 0.000 1.276 133 W CA -0.294 56.941 57.345 -0.184 0.000 1.471 133 W CB 0.104 29.360 29.460 -0.339 0.000 1.071 133 W HN -0.148 8.032 8.180 0.000 0.000 0.619 134 F N 0.683 120.769 119.950 0.226 0.000 2.540 134 F HA 0.375 4.901 4.527 -0.002 0.000 0.317 134 F C 0.343 176.197 175.800 0.089 0.000 1.104 134 F CA -1.621 56.472 58.000 0.157 0.000 0.913 134 F CB 1.267 40.358 39.000 0.153 0.000 1.170 134 F HN -0.539 7.761 8.300 0.000 0.000 0.450 135 K N 3.370 123.918 120.400 0.246 0.000 2.295 135 K HA 0.183 4.502 4.320 -0.002 0.000 0.270 135 K C -1.892 174.806 176.600 0.163 0.000 1.011 135 K CA -1.271 55.108 56.287 0.153 0.000 0.953 135 K CB 0.548 33.110 32.500 0.104 0.000 0.956 135 K HN 0.237 8.487 8.250 0.000 0.000 0.477 136 P HA -0.257 4.163 4.420 0.000 0.000 0.216 136 P C 0.772 178.110 177.300 0.063 0.000 1.150 136 P CA 1.284 64.430 63.100 0.076 0.000 0.843 136 P CB 0.154 31.884 31.700 0.050 0.000 0.787 137 E N 0.223 120.463 120.200 0.066 0.000 2.478 137 E HA -0.156 4.192 4.350 -0.002 0.000 0.198 137 E C 1.047 177.685 176.600 0.064 0.000 1.046 137 E CA 0.942 57.373 56.400 0.053 0.000 0.870 137 E CB -0.667 29.061 29.700 0.046 0.000 0.818 137 E HN 0.400 8.760 8.360 0.000 0.000 0.527 138 E N 0.807 121.069 120.200 0.104 0.000 2.478 138 E HA 0.138 4.486 4.350 -0.002 0.000 0.194 138 E C 0.187 176.800 176.600 0.022 0.000 1.045 138 E CA -0.073 56.404 56.400 0.130 0.000 0.868 138 E CB 0.174 30.066 29.700 0.319 0.000 0.885 138 E HN 0.267 8.627 8.360 0.000 0.000 0.505 139 L N 2.231 123.445 121.223 -0.016 0.000 2.261 139 L HA 0.225 4.563 4.340 -0.002 0.000 0.289 139 L C -0.326 176.528 176.870 -0.027 0.000 1.059 139 L CA -0.644 54.144 54.840 -0.086 0.000 0.816 139 L CB 0.884 42.897 42.059 -0.077 0.000 1.191 139 L HN -0.175 8.055 8.230 0.000 0.000 0.431 140 V N 1.801 121.709 119.914 -0.009 0.000 2.406 140 V HA 0.126 4.245 4.120 -0.002 0.000 0.272 140 V C -0.003 176.168 176.094 0.128 0.000 1.043 140 V CA -0.471 61.872 62.300 0.072 0.000 0.915 140 V CB 1.604 33.481 31.823 0.090 0.000 0.988 140 V HN 0.617 8.807 8.190 0.000 0.000 0.466 141 D N 4.966 125.427 120.400 0.101 0.000 2.347 141 D HA 0.459 5.098 4.640 -0.002 0.000 0.235 141 D C -0.760 175.643 176.300 0.171 0.000 1.149 141 D CA 0.040 54.080 54.000 0.066 0.000 0.850 141 D CB 0.369 41.179 40.800 0.018 0.000 1.061 141 D HN 0.533 8.903 8.370 0.000 0.000 0.487 142 Y N 0.526 120.811 120.300 -0.025 0.000 2.670 142 Y HA 0.502 5.050 4.550 -0.002 0.000 0.334 142 Y C -1.227 174.666 175.900 -0.012 0.000 1.185 142 Y CA -1.453 56.637 58.100 -0.016 0.000 1.053 142 Y CB 1.024 39.480 38.460 -0.008 0.000 1.298 142 Y HN 0.093 8.373 8.280 0.000 0.000 0.459 143 K N 1.754 122.175 120.400 0.035 0.000 2.235 143 K HA 0.565 4.883 4.320 -0.002 0.000 0.266 143 K C -0.871 175.779 176.600 0.083 0.000 0.980 143 K CA -0.592 55.661 56.287 -0.056 0.000 0.849 143 K CB 1.185 33.653 32.500 -0.053 0.000 1.098 143 K HN 0.856 9.106 8.250 0.000 0.000 0.445 144 S N 2.392 118.133 115.700 0.068 0.000 2.549 144 S HA -0.049 4.420 4.470 -0.002 0.000 0.283 144 S C 1.541 176.269 174.600 0.213 0.000 1.320 144 S CA -0.767 57.553 58.200 0.201 0.000 1.058 144 S CB 0.436 63.773 63.200 0.228 0.000 0.882 144 S HN 0.882 9.192 8.310 0.000 0.000 0.498 145 C N 1.179 120.603 119.300 0.206 0.000 2.432 145 C HA 0.188 4.646 4.460 -0.002 0.000 0.282 145 C C 1.892 177.024 174.990 0.236 0.000 1.388 145 C CA 0.263 59.395 59.018 0.189 0.000 1.777 145 C CB -1.821 26.012 27.740 0.155 0.000 1.882 145 C HN 0.856 9.086 8.230 0.000 0.000 0.520 146 A N -0.836 122.133 122.820 0.248 0.000 2.379 146 A HA 0.196 4.514 4.320 -0.002 0.000 0.236 146 A C 1.621 179.374 177.584 0.281 0.000 1.272 146 A CA 0.517 52.737 52.037 0.305 0.000 0.886 146 A CB -1.131 17.995 19.000 0.212 0.000 0.962 146 A HN 0.782 8.932 8.150 0.000 0.000 0.504 147 H N 0.927 120.099 119.070 0.171 0.000 2.319 147 H HA -0.171 4.384 4.556 -0.002 0.000 0.297 147 H C 0.942 176.340 175.328 0.115 0.000 1.097 147 H CA 2.376 58.527 56.048 0.172 0.000 1.285 147 H CB 0.208 30.048 29.762 0.131 0.000 1.368 147 H HN 0.388 8.668 8.280 0.000 0.000 0.495 148 D N -1.065 119.370 120.400 0.059 0.000 2.371 148 D HA -0.101 4.538 4.640 -0.002 0.000 0.221 148 D C 1.055 177.041 176.300 -0.525 0.000 0.986 148 D CA 0.570 54.436 54.000 -0.223 0.000 0.899 148 D CB -0.291 40.330 40.800 -0.298 0.000 0.902 148 D HN 0.608 8.978 8.370 0.000 0.000 0.530 149 W N -0.150 121.141 121.300 -0.015 0.000 2.996 149 W HA 0.090 4.748 4.660 -0.002 0.000 0.270 149 W C 1.931 178.365 176.519 -0.142 0.000 1.280 149 W CA -0.163 57.148 57.345 -0.057 0.000 1.549 149 W CB 0.184 29.622 29.460 -0.036 0.000 1.079 149 W HN -0.217 7.963 8.180 0.000 0.000 0.629 150 V N -1.215 118.651 119.914 -0.080 0.000 2.992 150 V HA -0.001 4.117 4.120 -0.002 0.000 0.250 150 V C -0.392 175.299 176.094 -0.671 0.000 1.090 150 V CA 0.941 63.003 62.300 -0.397 0.000 1.101 150 V CB -0.533 30.976 31.823 -0.523 0.000 0.743 150 V HN -0.086 8.104 8.190 0.000 0.000 0.468 151 Y N 0.268 120.425 120.300 -0.239 0.000 2.477 151 Y HA 0.487 5.035 4.550 -0.002 0.000 0.347 151 Y C 0.455 176.252 175.900 -0.172 0.000 0.981 151 Y CA -1.731 56.235 58.100 -0.223 0.000 1.033 151 Y CB 1.242 39.495 38.460 -0.346 0.000 1.245 151 Y HN 0.195 8.475 8.280 0.000 0.000 0.455 152 E N 0.000 120.232 120.200 0.053 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 152 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 152 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 152 E HN 0.000 8.360 8.360 0.000 0.000 0.440