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 1he2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVKKIAIFG ATGQTGLTTL AQAVQAGYEV TVLVRDSSRL PSEGPRPAHV DATA SEQUENCE VVGDVLQAAD VDKTVAGQDA VIVLLGTRND LSPTTVMSEG ARNIVAAMKA DATA SEQUENCE HGVDKVVACT SAFLLWDPTK VPPRLQAVTD DHIRMHKVLR ESGLKYVAVM DATA SEQUENCE PPHIGDQPLT GAYTVTLDGR GPSRVISKHD LGHFMLRCLT TDEYDGHSTY DATA SEQUENCE PSHQY 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 2.662 125.495 122.820 0.022 0.000 2.287 2 A HA 0.255 4.600 4.320 0.042 0.000 0.273 2 A C -0.469 177.152 177.584 0.061 0.000 1.091 2 A CA -0.674 51.386 52.037 0.038 0.000 0.817 2 A CB 1.201 20.218 19.000 0.028 0.000 1.069 2 A HN 0.138 8.296 8.150 0.014 0.000 0.492 3 V N -0.530 119.446 119.914 0.103 0.000 2.599 3 V HA -0.238 3.949 4.120 0.112 0.000 0.300 3 V C -0.116 176.103 176.094 0.208 0.000 1.034 3 V CA 0.982 63.375 62.300 0.154 0.000 1.115 3 V CB -0.902 31.024 31.823 0.172 0.000 0.934 3 V HN 0.446 8.698 8.190 0.104 0.000 0.485 4 K N 5.524 126.023 120.400 0.163 0.000 2.380 4 K HA 0.225 4.613 4.320 0.113 0.000 0.200 4 K C -0.531 176.200 176.600 0.218 0.000 1.201 4 K CA 0.657 57.032 56.287 0.148 0.000 0.916 4 K CB 2.602 35.135 32.500 0.055 0.000 1.187 4 K HN 0.423 9.066 8.250 0.127 -0.316 0.498 5 K N 0.136 120.625 120.400 0.148 0.000 2.265 5 K HA 0.678 5.285 4.320 0.132 -0.208 0.267 5 K C -0.853 175.792 176.600 0.075 0.000 0.994 5 K CA -0.747 55.608 56.287 0.112 0.000 0.860 5 K CB 1.627 34.168 32.500 0.069 0.000 1.099 5 K HN -0.378 8.271 8.250 0.120 -0.327 0.448 6 I N -1.498 119.097 120.570 0.042 0.000 2.828 6 I HA 0.985 5.321 4.170 -0.017 -0.176 0.302 6 I C -2.446 173.642 176.117 -0.048 0.000 1.101 6 I CA -3.036 58.247 61.300 -0.030 0.000 1.031 6 I CB 5.017 42.935 38.000 -0.136 0.000 1.231 6 I HN 0.326 8.576 8.210 0.067 0.000 0.427 7 A N 2.078 124.859 122.820 -0.066 0.000 2.305 7 A HA 1.017 5.459 4.320 -0.186 -0.234 0.322 7 A C -1.468 176.002 177.584 -0.191 0.000 1.187 7 A CA -2.528 49.410 52.037 -0.165 0.000 0.825 7 A CB 2.322 21.209 19.000 -0.188 0.000 1.164 7 A HN 0.012 8.142 8.150 -0.033 0.000 0.498 8 I N 1.343 121.738 120.570 -0.292 0.000 2.406 8 I HA 0.590 4.895 4.170 -0.099 -0.195 0.290 8 I C -1.188 174.690 176.117 -0.398 0.000 0.999 8 I CA -1.357 59.814 61.300 -0.216 0.000 1.124 8 I CB 2.210 40.133 38.000 -0.128 0.000 1.289 8 I HN 0.236 8.259 8.210 -0.312 0.000 0.441 9 F N 5.302 125.242 119.950 -0.018 0.000 2.421 9 F HA 0.267 4.789 4.527 -0.008 0.000 0.337 9 F C 0.778 176.573 175.800 -0.008 0.000 1.105 9 F CA -1.003 56.990 58.000 -0.010 0.000 1.049 9 F CB 1.605 40.600 39.000 -0.008 0.000 1.139 9 F HN 0.426 8.829 8.300 0.173 0.000 0.479 10 G N 2.064 110.944 108.800 0.134 0.000 2.149 10 G HA2 -0.510 3.575 3.960 0.084 0.000 0.235 10 G HA3 -0.510 3.492 3.960 0.070 0.000 0.235 10 G C -0.322 174.593 174.900 0.025 0.000 1.018 10 G CA 0.248 45.393 45.100 0.075 0.000 0.728 10 G HN 0.855 9.228 8.290 0.138 0.000 0.508 11 A N -1.323 121.493 122.820 -0.006 0.000 2.121 11 A HA -0.206 4.101 4.320 -0.021 0.000 0.218 11 A C -0.103 177.472 177.584 -0.014 0.000 1.154 11 A CA 2.619 54.642 52.037 -0.023 0.000 0.679 11 A CB -0.523 18.446 19.000 -0.052 0.000 0.795 11 A HN 0.378 8.518 8.150 -0.016 0.000 0.458 12 T N -7.154 107.397 114.554 -0.005 0.000 3.107 12 T HA -0.047 4.299 4.350 -0.006 0.000 0.249 12 T C 0.637 175.336 174.700 -0.002 0.000 1.096 12 T CA 0.097 62.196 62.100 -0.003 0.000 1.012 12 T CB -0.386 68.482 68.868 0.000 0.000 0.977 12 T HN -0.194 8.000 8.240 -0.000 0.046 0.527 13 G N 1.044 109.843 108.800 -0.001 0.000 2.563 13 G HA2 0.059 4.019 3.960 -0.000 0.000 0.283 13 G HA3 0.059 4.017 3.960 -0.003 0.000 0.283 13 G C -0.696 174.192 174.900 -0.021 0.000 1.309 13 G CA -1.308 43.789 45.100 -0.005 0.000 1.022 13 G HN -0.742 7.492 8.290 0.002 0.057 0.501 14 Q N -0.638 119.143 119.800 -0.033 0.000 2.050 14 Q HA -0.260 4.048 4.340 -0.053 0.000 0.202 14 Q C 1.945 177.894 176.000 -0.085 0.000 0.980 14 Q CA 3.586 59.352 55.803 -0.061 0.000 0.840 14 Q CB 0.017 28.711 28.738 -0.074 0.000 0.898 14 Q HN 0.465 8.719 8.270 -0.026 0.000 0.424 15 T N 0.735 115.241 114.554 -0.081 0.000 2.896 15 T HA -0.178 4.098 4.350 -0.123 0.000 0.263 15 T C 2.069 176.739 174.700 -0.050 0.000 1.050 15 T CA 3.980 66.028 62.100 -0.087 0.000 1.140 15 T CB -0.843 67.976 68.868 -0.082 0.000 0.877 15 T HN -0.011 8.189 8.240 -0.067 0.000 0.457 16 G N 2.365 111.147 108.800 -0.031 0.000 2.440 16 G HA2 -0.283 3.902 3.960 -0.012 0.000 0.218 16 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.218 16 G C 1.063 175.954 174.900 -0.015 0.000 1.154 16 G CA 1.978 47.067 45.100 -0.019 0.000 0.767 16 G HN 0.118 8.391 8.290 -0.029 0.000 0.552 17 L N 0.855 122.070 121.223 -0.013 0.000 2.046 17 L HA -0.202 4.232 4.340 -0.001 -0.096 0.208 17 L C 2.554 179.437 176.870 0.022 0.000 1.077 17 L CA 2.675 57.516 54.840 0.001 0.000 0.747 17 L CB -0.037 42.024 42.059 0.003 0.000 0.896 17 L HN 0.066 8.284 8.230 -0.020 0.000 0.432 18 T N -1.653 112.919 114.554 0.030 0.000 2.942 18 T HA -0.233 4.185 4.350 0.112 0.000 0.265 18 T C 1.872 176.617 174.700 0.075 0.000 1.062 18 T CA 3.862 66.020 62.100 0.096 0.000 1.139 18 T CB -0.223 68.755 68.868 0.183 0.000 0.883 18 T HN -0.494 7.747 8.240 0.001 0.000 0.468 19 T N 4.949 119.522 114.554 0.030 0.000 2.746 19 T HA -0.340 4.029 4.350 0.031 0.000 0.267 19 T C 1.389 176.092 174.700 0.005 0.000 1.039 19 T CA 5.308 67.415 62.100 0.013 0.000 1.142 19 T CB -0.279 68.577 68.868 -0.020 0.000 0.866 19 T HN -0.149 8.097 8.240 0.010 0.000 0.444 20 L N 1.370 122.591 121.223 -0.003 0.000 1.989 20 L HA -0.348 3.980 4.340 -0.020 0.000 0.211 20 L C 1.004 177.884 176.870 0.016 0.000 1.071 20 L CA 3.344 58.180 54.840 -0.007 0.000 0.749 20 L CB -0.820 41.230 42.059 -0.015 0.000 0.890 20 L HN 0.067 8.294 8.230 -0.004 0.000 0.431 21 A N -2.293 120.544 122.820 0.029 0.000 1.883 21 A HA -0.433 3.903 4.320 0.026 0.000 0.217 21 A C 2.114 179.728 177.584 0.051 0.000 1.186 21 A CA 3.127 55.186 52.037 0.036 0.000 0.624 21 A CB -0.728 18.298 19.000 0.042 0.000 0.822 21 A HN -0.344 7.824 8.150 0.030 0.000 0.444 22 Q N -1.406 118.434 119.800 0.067 0.000 2.084 22 Q HA -0.391 3.999 4.340 0.084 0.000 0.202 22 Q C 2.520 178.582 176.000 0.103 0.000 0.978 22 Q CA 2.936 58.791 55.803 0.086 0.000 0.844 22 Q CB -0.012 28.791 28.738 0.109 0.000 0.898 22 Q HN -0.124 8.187 8.270 0.068 0.000 0.426 23 A N 0.114 122.989 122.820 0.091 0.000 1.902 23 A HA -0.252 4.228 4.320 0.267 0.000 0.217 23 A C 2.045 179.756 177.584 0.211 0.000 1.181 23 A CA 3.302 55.439 52.037 0.166 0.000 0.623 23 A CB -0.730 18.282 19.000 0.020 0.000 0.818 23 A HN -0.021 8.163 8.150 0.057 0.000 0.443 24 V N -0.988 118.987 119.914 0.102 0.000 2.358 24 V HA -0.289 3.879 4.120 0.081 0.000 0.246 24 V C 3.003 179.127 176.094 0.049 0.000 1.047 24 V CA 3.301 65.642 62.300 0.067 0.000 1.035 24 V CB -0.715 31.124 31.823 0.026 0.000 0.658 24 V HN -0.147 8.086 8.190 0.072 0.000 0.452 25 Q N 1.118 120.947 119.800 0.049 0.000 2.170 25 Q HA -0.256 4.093 4.340 0.016 0.000 0.203 25 Q C 1.559 177.574 176.000 0.024 0.000 0.976 25 Q CA 2.361 58.183 55.803 0.031 0.000 0.858 25 Q CB -0.341 28.418 28.738 0.035 0.000 0.907 25 Q HN -0.203 8.100 8.270 0.056 0.000 0.433 26 A N -3.845 119.004 122.820 0.049 0.000 2.206 26 A HA -0.004 4.311 4.320 -0.009 0.000 0.211 26 A C 0.114 177.619 177.584 -0.131 0.000 1.158 26 A CA 0.427 52.465 52.037 0.002 0.000 0.761 26 A CB 0.381 19.437 19.000 0.094 0.000 0.801 26 A HN -0.335 7.757 8.150 0.092 0.113 0.473 27 G N -3.292 105.449 108.800 -0.098 0.000 2.184 27 G HA2 -0.299 3.528 3.960 -0.221 0.000 0.206 27 G HA3 -0.299 3.603 3.960 -0.097 0.000 0.206 27 G C -0.441 174.339 174.900 -0.200 0.000 0.995 27 G CA -0.486 44.514 45.100 -0.166 0.000 0.651 27 G HN -0.542 7.564 8.290 -0.017 0.173 0.511 28 Y N 0.102 120.393 120.300 -0.015 0.000 2.397 28 Y HA -0.215 4.442 4.550 -0.009 -0.112 0.335 28 Y C -0.378 175.513 175.900 -0.015 0.000 1.213 28 Y CA 1.298 59.391 58.100 -0.013 0.000 1.391 28 Y CB 0.866 39.316 38.460 -0.016 0.000 1.293 28 Y HN -0.708 7.578 8.280 0.009 0.000 0.557 29 E N 2.234 122.529 120.200 0.159 0.000 2.044 29 E HA 0.165 4.544 4.350 0.049 0.000 0.282 29 E C -2.060 174.606 176.600 0.109 0.000 1.031 29 E CA -0.913 55.545 56.400 0.097 0.000 0.824 29 E CB 0.815 30.575 29.700 0.101 0.000 1.076 29 E HN 0.078 8.549 8.360 0.185 0.000 0.395 30 V N 8.347 128.294 119.914 0.056 0.000 2.435 30 V HA 0.626 4.950 4.120 0.032 -0.185 0.290 30 V C -0.469 175.644 176.094 0.031 0.000 1.030 30 V CA -1.853 60.465 62.300 0.030 0.000 0.881 30 V CB 1.708 33.531 31.823 0.001 0.000 0.983 30 V HN 0.324 8.524 8.190 0.017 0.000 0.445 31 T N 8.908 123.476 114.554 0.023 0.000 2.824 31 T HA 0.676 5.292 4.350 0.062 -0.229 0.280 31 T C -1.139 173.488 174.700 -0.122 0.000 0.995 31 T CA -0.866 61.236 62.100 0.004 0.000 1.009 31 T CB 1.520 70.387 68.868 -0.001 0.000 0.955 31 T HN 0.578 8.818 8.240 -0.000 0.000 0.452 32 V N 2.414 122.254 119.914 -0.124 0.000 2.769 32 V HA 0.895 5.018 4.120 -0.296 -0.181 0.312 32 V C -2.672 173.307 176.094 -0.192 0.000 1.061 32 V CA -3.496 58.686 62.300 -0.196 0.000 0.931 32 V CB 3.034 34.784 31.823 -0.121 0.000 1.010 32 V HN 0.459 8.608 8.190 -0.069 0.000 0.433 33 L N 5.696 126.759 121.223 -0.266 0.000 2.280 33 L HA 0.848 5.349 4.340 -0.082 -0.210 0.287 33 L C -1.636 175.206 176.870 -0.047 0.000 1.023 33 L CA -1.258 53.505 54.840 -0.127 0.000 0.819 33 L CB 1.210 43.224 42.059 -0.076 0.000 1.212 33 L HN -0.380 7.610 8.230 -0.400 0.000 0.420 34 V N 0.153 120.058 119.914 -0.016 0.000 2.789 34 V HA 0.507 4.634 4.120 0.011 0.000 0.311 34 V C -0.242 175.860 176.094 0.014 0.000 1.073 34 V CA -2.799 59.502 62.300 0.002 0.000 0.921 34 V CB 3.683 35.500 31.823 -0.010 0.000 1.009 34 V HN 0.528 8.708 8.190 -0.016 0.000 0.426 35 R N 3.620 124.132 120.500 0.020 0.000 2.119 35 R HA -0.087 4.382 4.340 0.021 -0.116 0.222 35 R C -0.628 175.680 176.300 0.012 0.000 1.088 35 R CA 2.528 58.640 56.100 0.019 0.000 0.984 35 R CB 0.554 30.867 30.300 0.022 0.000 0.884 35 R HN 0.347 8.631 8.270 0.023 0.000 0.447 36 D N -2.990 117.416 120.400 0.009 0.000 2.476 36 D HA 0.135 4.779 4.640 0.006 0.000 0.251 36 D C 0.263 176.565 176.300 0.003 0.000 1.291 36 D CA -1.058 52.946 54.000 0.006 0.000 0.939 36 D CB 1.110 41.914 40.800 0.007 0.000 1.221 36 D HN -0.608 7.739 8.370 0.009 0.028 0.567 37 S N 4.104 119.804 115.700 0.001 0.000 2.474 37 S HA -0.111 4.356 4.470 -0.004 0.000 0.235 37 S C 1.738 176.337 174.600 -0.002 0.000 0.997 37 S CA 1.950 60.149 58.200 -0.002 0.000 0.949 37 S CB -0.338 62.861 63.200 -0.003 0.000 0.766 37 S HN 0.583 8.894 8.310 0.002 0.000 0.517 38 S N 2.656 118.356 115.700 -0.000 0.000 2.474 38 S HA -0.208 4.262 4.470 -0.001 0.000 0.235 38 S C 1.283 175.883 174.600 0.000 0.000 0.997 38 S CA 2.158 60.358 58.200 0.000 0.000 0.949 38 S CB -0.731 62.470 63.200 0.001 0.000 0.766 38 S HN -0.302 8.175 8.310 0.001 -0.166 0.517 39 R N -0.630 119.870 120.500 0.000 0.000 2.313 39 R HA -0.001 4.340 4.340 0.001 0.000 0.199 39 R C 0.021 176.319 176.300 -0.002 0.000 0.958 39 R CA 0.175 56.275 56.100 0.000 0.000 1.047 39 R CB 0.301 30.602 30.300 0.002 0.000 0.955 39 R HN -0.628 7.593 8.270 0.000 0.049 0.481 40 L N 0.166 121.387 121.223 -0.004 0.000 2.350 40 L HA 0.111 4.447 4.340 -0.006 0.000 0.275 40 L C -1.560 175.308 176.870 -0.004 0.000 1.099 40 L CA -2.027 52.810 54.840 -0.006 0.000 0.808 40 L CB -0.084 41.968 42.059 -0.011 0.000 1.149 40 L HN -0.856 7.212 8.230 -0.004 0.160 0.442 41 P HA 0.190 4.610 4.420 0.000 0.000 0.276 41 P C -0.440 176.858 177.300 -0.003 0.000 1.244 41 P CA -0.806 62.293 63.100 -0.001 0.000 0.801 41 P CB 1.269 32.971 31.700 0.003 0.000 1.006 42 S N -0.102 115.597 115.700 -0.003 0.000 2.404 42 S HA -0.022 4.444 4.470 -0.006 0.000 0.223 42 S C 0.920 175.518 174.600 -0.004 0.000 1.040 42 S CA 1.016 59.213 58.200 -0.004 0.000 0.957 42 S CB -0.054 63.144 63.200 -0.003 0.000 0.826 42 S HN 0.322 8.631 8.310 -0.001 0.000 0.491 43 E N 1.538 121.737 120.200 -0.001 0.000 2.392 43 E HA -0.005 4.343 4.350 -0.002 0.000 0.259 43 E C 0.205 176.805 176.600 -0.000 0.000 1.108 43 E CA 0.176 56.576 56.400 -0.001 0.000 0.916 43 E CB 0.323 30.023 29.700 0.001 0.000 0.989 43 E HN -0.101 8.258 8.360 -0.000 0.000 0.432 44 G N 1.696 110.495 108.800 -0.001 0.000 2.725 44 G HA2 -0.215 3.747 3.960 0.004 0.000 0.220 44 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 44 G C -3.021 171.878 174.900 -0.002 0.000 1.357 44 G CA -0.927 44.173 45.100 0.001 0.000 0.866 44 G HN -0.018 8.271 8.290 -0.002 0.000 0.548 45 P HA 0.044 4.460 4.420 -0.005 0.000 0.269 45 P C -1.162 176.134 177.300 -0.007 0.000 1.209 45 P CA -0.284 62.815 63.100 -0.001 0.000 0.776 45 P CB 0.517 32.222 31.700 0.008 0.000 0.876 46 R N 0.947 121.437 120.500 -0.017 0.000 2.621 46 R HA 0.277 4.604 4.340 -0.023 0.000 0.292 46 R C -1.811 174.464 176.300 -0.042 0.000 0.969 46 R CA -3.299 52.784 56.100 -0.028 0.000 0.887 46 R CB 0.525 30.806 30.300 -0.032 0.000 1.180 46 R HN 0.069 8.327 8.270 -0.019 0.000 0.450 47 P HA 0.070 4.457 4.420 -0.056 0.000 0.269 47 P C -1.067 176.157 177.300 -0.127 0.000 1.215 47 P CA -0.575 62.484 63.100 -0.068 0.000 0.780 47 P CB 0.797 32.464 31.700 -0.057 0.000 0.898 48 A N 1.230 123.928 122.820 -0.204 0.000 1.968 48 A HA -0.120 3.988 4.320 -0.353 0.000 0.217 48 A C -0.084 177.075 177.584 -0.710 0.000 1.169 48 A CA 1.379 53.136 52.037 -0.465 0.000 0.638 48 A CB 0.788 19.454 19.000 -0.557 0.000 0.812 48 A HN 0.065 8.124 8.150 -0.151 0.000 0.446 49 H N -2.965 116.086 119.070 -0.031 0.000 2.856 49 H HA 0.273 4.811 4.556 -0.031 0.000 0.355 49 H C -2.162 173.135 175.328 -0.051 0.000 1.079 49 H CA -1.053 54.972 56.048 -0.038 0.000 1.240 49 H CB 2.742 32.479 29.762 -0.043 0.000 1.701 49 H HN -0.381 7.804 8.280 -0.159 0.000 0.527 50 V N 4.133 124.082 119.914 0.059 0.000 2.409 50 V HA 0.343 4.591 4.120 -0.008 -0.132 0.291 50 V C -0.763 175.337 176.094 0.010 0.000 1.020 50 V CA -1.186 61.121 62.300 0.010 0.000 0.848 50 V CB 1.294 33.114 31.823 -0.004 0.000 0.990 50 V HN 0.313 8.547 8.190 0.073 0.000 0.430 51 V N 9.333 129.240 119.914 -0.012 0.000 2.370 51 V HA 0.193 4.312 4.120 -0.002 0.000 0.283 51 V C -1.529 174.561 176.094 -0.007 0.000 1.023 51 V CA -1.855 60.439 62.300 -0.011 0.000 0.857 51 V CB 1.327 33.137 31.823 -0.022 0.000 0.985 51 V HN 0.866 9.038 8.190 -0.030 0.000 0.443 52 V N 7.295 127.210 119.914 0.003 0.000 2.406 52 V HA 0.751 5.111 4.120 0.006 -0.236 0.272 52 V C 0.306 176.409 176.094 0.015 0.000 1.043 52 V CA -1.373 60.931 62.300 0.007 0.000 0.915 52 V CB -0.312 31.515 31.823 0.007 0.000 0.988 52 V HN 0.432 8.625 8.190 0.004 0.000 0.466 53 G N 7.902 116.716 108.800 0.023 0.000 2.336 53 G HA2 0.083 4.171 3.960 0.036 0.000 0.286 53 G HA3 0.083 4.059 3.960 0.027 0.000 0.286 53 G C -2.984 171.943 174.900 0.046 0.000 1.269 53 G CA 0.143 45.262 45.100 0.032 0.000 0.873 53 G HN 0.394 8.590 8.290 0.022 0.107 0.494 54 D N -0.703 119.728 120.400 0.053 0.000 2.646 54 D HA 0.386 5.061 4.640 0.058 0.000 0.245 54 D C 0.647 176.988 176.300 0.069 0.000 1.099 54 D CA -1.603 52.429 54.000 0.054 0.000 0.849 54 D CB 2.930 43.749 40.800 0.033 0.000 1.448 54 D HN -0.086 8.632 8.370 0.050 -0.318 0.489 55 V N 5.594 125.555 119.914 0.079 0.000 3.078 55 V HA -0.208 3.960 4.120 0.080 0.000 0.265 55 V C 0.372 176.464 176.094 -0.004 0.000 1.122 55 V CA 1.741 64.070 62.300 0.050 0.000 1.141 55 V CB 0.055 31.899 31.823 0.035 0.000 0.735 55 V HN 0.707 8.945 8.190 0.081 0.000 0.498 56 L N -3.309 117.917 121.223 0.005 0.000 2.554 56 L HA -0.082 4.245 4.340 -0.020 0.000 0.226 56 L C -0.299 176.570 176.870 -0.002 0.000 1.137 56 L CA 0.156 54.992 54.840 -0.007 0.000 0.863 56 L CB -0.457 41.600 42.059 -0.003 0.000 0.985 56 L HN -0.432 8.100 8.230 0.017 -0.292 0.451 57 Q N -1.416 118.391 119.800 0.011 0.000 2.368 57 Q HA 0.151 4.495 4.340 0.008 0.000 0.256 57 Q C -0.286 175.724 176.000 0.017 0.000 0.980 57 Q CA -1.655 54.157 55.803 0.014 0.000 0.887 57 Q CB 0.309 29.060 28.738 0.021 0.000 1.221 57 Q HN -0.625 7.484 8.270 0.019 0.173 0.458 58 A N 7.356 130.181 122.820 0.009 0.000 1.917 58 A HA -0.426 3.896 4.320 0.004 0.000 0.219 58 A C 1.319 178.921 177.584 0.031 0.000 1.182 58 A CA 3.885 55.929 52.037 0.012 0.000 0.633 58 A CB -0.441 18.562 19.000 0.005 0.000 0.819 58 A HN 0.845 8.997 8.150 0.004 0.000 0.448 59 A N -3.205 119.633 122.820 0.030 0.000 1.969 59 A HA -0.173 4.174 4.320 0.045 0.000 0.218 59 A C 2.169 179.780 177.584 0.045 0.000 1.169 59 A CA 2.878 54.938 52.037 0.038 0.000 0.635 59 A CB -0.892 18.125 19.000 0.028 0.000 0.810 59 A HN 0.400 8.547 8.150 0.023 0.017 0.445 60 D N -0.946 119.483 120.400 0.047 0.000 2.117 60 D HA -0.204 4.463 4.640 0.046 0.000 0.198 60 D C 2.175 178.533 176.300 0.098 0.000 0.982 60 D CA 2.912 56.947 54.000 0.059 0.000 0.828 60 D CB -0.428 40.408 40.800 0.060 0.000 0.967 60 D HN -0.682 7.695 8.370 0.042 0.017 0.464 61 V N 0.025 120.007 119.914 0.113 0.000 2.343 61 V HA -0.451 3.857 4.120 0.313 0.000 0.247 61 V C 1.683 177.862 176.094 0.141 0.000 1.051 61 V CA 4.047 66.450 62.300 0.171 0.000 1.036 61 V CB -0.673 31.182 31.823 0.053 0.000 0.654 61 V HN -0.491 7.749 8.190 0.082 0.000 0.451 62 D N -0.229 120.228 120.400 0.096 0.000 2.123 62 D HA -0.364 4.358 4.640 0.137 0.000 0.196 62 D C 2.424 178.732 176.300 0.012 0.000 0.992 62 D CA 4.084 58.147 54.000 0.106 0.000 0.833 62 D CB 0.176 41.061 40.800 0.143 0.000 0.954 62 D HN -0.003 8.416 8.370 0.082 0.000 0.455 63 K N -4.066 116.343 120.400 0.015 0.000 2.147 63 K HA -0.259 4.024 4.320 -0.062 0.000 0.205 63 K C 1.203 177.765 176.600 -0.064 0.000 1.049 63 K CA 2.337 58.603 56.287 -0.034 0.000 0.936 63 K CB -0.029 32.466 32.500 -0.009 0.000 0.722 63 K HN -0.590 7.685 8.250 0.041 0.000 0.446 64 T N -1.385 113.164 114.554 -0.010 0.000 2.937 64 T HA -0.123 4.180 4.350 -0.078 0.000 0.260 64 T C 0.964 175.643 174.700 -0.035 0.000 1.051 64 T CA 2.835 64.915 62.100 -0.033 0.000 1.141 64 T CB 0.293 69.159 68.868 -0.004 0.000 0.879 64 T HN -0.819 7.303 8.240 0.043 0.143 0.459 65 V N -0.323 119.604 119.914 0.022 0.000 2.788 65 V HA -0.209 3.944 4.120 0.056 0.000 0.251 65 V C -0.165 175.828 176.094 -0.169 0.000 1.068 65 V CA 0.708 63.016 62.300 0.013 0.000 1.090 65 V CB -0.380 31.511 31.823 0.113 0.000 0.710 65 V HN -0.393 7.827 8.190 0.050 0.000 0.467 66 A N -1.409 121.162 122.820 -0.415 0.000 2.567 66 A HA -0.216 3.516 4.320 -0.980 0.000 0.240 66 A C 0.094 177.524 177.584 -0.257 0.000 1.053 66 A CA 1.543 53.191 52.037 -0.648 0.000 0.755 66 A CB -0.102 18.491 19.000 -0.679 0.000 0.978 66 A HN -0.710 7.220 8.150 -0.366 0.000 0.507 67 G N 0.978 109.693 108.800 -0.142 0.000 2.179 67 G HA2 -0.351 3.562 3.960 -0.080 0.000 0.260 67 G HA3 -0.351 3.595 3.960 -0.024 0.000 0.260 67 G C 0.028 174.909 174.900 -0.031 0.000 0.977 67 G CA 0.209 45.272 45.100 -0.061 0.000 0.641 67 G HN 0.489 8.706 8.290 -0.121 0.000 0.533 68 Q N -0.717 119.067 119.800 -0.027 0.000 2.317 68 Q HA -0.023 4.320 4.340 0.006 0.000 0.229 68 Q C -0.875 175.141 176.000 0.026 0.000 0.984 68 Q CA -1.024 54.781 55.803 0.004 0.000 0.911 68 Q CB 0.681 29.423 28.738 0.006 0.000 1.217 68 Q HN -0.606 7.571 8.270 -0.046 0.065 0.501 69 D N -1.054 119.367 120.400 0.036 0.000 2.338 69 D HA 0.026 4.691 4.640 0.042 0.000 0.208 69 D C -0.639 175.684 176.300 0.039 0.000 0.997 69 D CA 1.412 55.438 54.000 0.043 0.000 0.880 69 D CB 2.019 42.853 40.800 0.058 0.000 0.980 69 D HN 0.198 8.482 8.370 0.037 0.108 0.509 70 A N -4.510 118.327 122.820 0.028 0.000 2.601 70 A HA 0.513 4.993 4.320 0.034 -0.140 0.291 70 A C -2.679 174.918 177.584 0.021 0.000 1.075 70 A CA -0.700 51.349 52.037 0.021 0.000 0.671 70 A CB 3.169 22.166 19.000 -0.005 0.000 1.277 70 A HN -0.827 7.338 8.150 0.024 0.000 0.417 71 V N -1.112 118.827 119.914 0.042 0.000 2.588 71 V HA 0.772 5.117 4.120 0.081 -0.177 0.304 71 V C -1.576 174.559 176.094 0.068 0.000 1.042 71 V CA -2.022 60.332 62.300 0.090 0.000 0.877 71 V CB 3.525 35.448 31.823 0.168 0.000 0.996 71 V HN 0.001 8.216 8.190 0.041 0.000 0.425 72 I N 6.045 126.653 120.570 0.064 0.000 2.404 72 I HA 0.609 4.998 4.170 0.034 -0.198 0.293 72 I C -1.237 174.962 176.117 0.137 0.000 0.992 72 I CA -1.990 59.337 61.300 0.044 0.000 1.149 72 I CB 1.902 39.879 38.000 -0.038 0.000 1.315 72 I HN 0.691 8.935 8.210 0.056 0.000 0.446 73 V N 6.743 126.727 119.914 0.118 0.000 2.378 73 V HA 0.269 4.522 4.120 0.222 0.000 0.288 73 V C -1.687 174.460 176.094 0.087 0.000 1.016 73 V CA -0.878 61.504 62.300 0.137 0.000 0.840 73 V CB 0.426 32.296 31.823 0.079 0.000 0.994 73 V HN 0.680 8.920 8.190 0.083 0.000 0.431 74 L N 5.904 127.184 121.223 0.094 0.000 3.291 74 L HA 0.285 4.651 4.340 0.044 0.000 0.307 74 L C -0.438 176.476 176.870 0.073 0.000 1.303 74 L CA -1.008 53.866 54.840 0.058 0.000 0.949 74 L CB 0.230 42.304 42.059 0.026 0.000 1.375 74 L HN 0.325 8.635 8.230 0.134 0.000 0.596 75 L N 0.091 121.370 121.223 0.093 0.000 2.483 75 L HA -0.111 4.280 4.340 0.085 0.000 0.275 75 L C 0.022 176.944 176.870 0.086 0.000 1.220 75 L CA 0.900 55.791 54.840 0.086 0.000 0.833 75 L CB 0.230 42.331 42.059 0.071 0.000 1.102 75 L HN -0.162 8.127 8.230 0.099 0.000 0.490 76 G N 0.302 109.142 108.800 0.066 0.000 2.548 76 G HA2 0.271 4.274 3.960 0.072 0.000 0.301 76 G HA3 0.271 4.278 3.960 0.077 0.000 0.301 76 G C -1.045 173.874 174.900 0.031 0.000 1.349 76 G CA -0.004 45.134 45.100 0.064 0.000 0.792 76 G HN -0.050 8.273 8.290 0.056 0.000 0.481 77 T N -2.071 112.494 114.554 0.018 0.000 3.174 77 T HA 0.145 4.499 4.350 0.006 0.000 0.269 77 T C 0.325 175.032 174.700 0.012 0.000 1.017 77 T CA -0.542 61.562 62.100 0.006 0.000 0.899 77 T CB 0.818 69.677 68.868 -0.014 0.000 1.077 77 T HN 0.154 8.409 8.240 0.024 0.000 0.552 78 R N 1.121 121.632 120.500 0.019 0.000 3.869 78 R HA -0.420 3.932 4.340 0.019 0.000 0.424 78 R C -0.566 175.747 176.300 0.021 0.000 0.241 78 R CA 2.083 58.194 56.100 0.018 0.000 1.351 78 R CB -1.488 28.821 30.300 0.014 0.000 0.979 78 R HN 0.073 8.357 8.270 0.024 0.000 0.572 79 N N 1.003 119.714 118.700 0.018 0.000 2.230 79 N HA 0.077 4.834 4.740 0.028 0.000 0.202 79 N C -1.138 174.382 175.510 0.017 0.000 1.119 79 N CA -0.054 53.009 53.050 0.022 0.000 0.851 79 N CB 0.150 38.650 38.487 0.020 0.000 0.990 79 N HN 0.082 8.472 8.380 0.015 0.000 0.497 80 D N 0.942 121.348 120.400 0.011 0.000 2.325 80 D HA 0.024 4.667 4.640 0.005 0.000 0.251 80 D C -0.542 175.758 176.300 -0.001 0.000 1.196 80 D CA 0.135 54.137 54.000 0.004 0.000 0.866 80 D CB 0.152 40.952 40.800 0.000 0.000 1.101 80 D HN -0.400 7.902 8.370 0.011 0.075 0.476 81 L N 4.640 125.863 121.223 -0.000 0.000 2.769 81 L HA 0.177 4.512 4.340 -0.009 0.000 0.240 81 L C -0.270 176.591 176.870 -0.014 0.000 1.163 81 L CA -0.988 53.849 54.840 -0.005 0.000 0.962 81 L CB -0.223 41.839 42.059 0.005 0.000 1.258 81 L HN 0.228 8.459 8.230 0.002 0.000 0.513 82 S N 0.817 116.509 115.700 -0.013 0.000 2.600 82 S HA 0.181 4.643 4.470 -0.014 0.000 0.265 82 S C -1.798 172.788 174.600 -0.023 0.000 1.325 82 S CA -1.939 56.252 58.200 -0.015 0.000 1.002 82 S CB -1.213 61.981 63.200 -0.011 0.000 0.921 82 S HN -0.489 8.052 8.310 -0.011 -0.237 0.554 83 P HA -0.062 4.340 4.420 -0.029 0.000 0.264 83 P C -1.247 176.038 177.300 -0.025 0.000 1.179 83 P CA 0.749 63.835 63.100 -0.024 0.000 0.763 83 P CB 0.165 31.854 31.700 -0.018 0.000 0.806 84 T N 3.184 117.719 114.554 -0.032 0.000 2.885 84 T HA 0.175 4.510 4.350 -0.025 0.000 0.322 84 T C -1.005 173.676 174.700 -0.033 0.000 1.387 84 T CA -0.672 61.409 62.100 -0.033 0.000 1.041 84 T CB 1.707 70.549 68.868 -0.042 0.000 1.287 84 T HN 0.223 8.443 8.240 -0.034 0.000 0.491 85 T N 3.897 118.434 114.554 -0.027 0.000 3.170 85 T HA 0.287 4.967 4.350 -0.026 -0.346 0.288 85 T C 0.797 175.481 174.700 -0.025 0.000 0.992 85 T CA -0.486 61.599 62.100 -0.025 0.000 0.909 85 T CB 0.618 69.474 68.868 -0.020 0.000 1.133 85 T HN 0.443 8.669 8.240 -0.024 0.000 0.530 86 V N 4.527 124.426 119.914 -0.025 0.000 2.295 86 V HA -0.485 3.623 4.120 -0.019 0.000 0.246 86 V C 1.403 177.484 176.094 -0.022 0.000 1.049 86 V CA 4.771 67.059 62.300 -0.020 0.000 1.024 86 V CB -0.855 30.960 31.823 -0.013 0.000 0.648 86 V HN -0.444 7.729 8.190 -0.028 0.000 0.447 87 M N -2.086 117.502 119.600 -0.020 0.000 2.132 87 M HA -0.410 4.066 4.480 -0.007 0.000 0.263 87 M C 2.064 178.352 176.300 -0.019 0.000 1.065 87 M CA 4.406 59.702 55.300 -0.007 0.000 1.122 87 M CB -0.546 32.069 32.600 0.024 0.000 1.365 87 M HN -0.357 8.021 8.290 -0.027 -0.104 0.411 88 S N -0.576 115.113 115.700 -0.017 0.000 2.387 88 S HA -0.268 4.187 4.470 -0.026 0.000 0.226 88 S C 2.228 176.800 174.600 -0.046 0.000 1.026 88 S CA 3.334 61.518 58.200 -0.026 0.000 0.972 88 S CB -1.069 62.124 63.200 -0.012 0.000 0.814 88 S HN -0.262 8.311 8.310 -0.016 -0.272 0.477 89 E N 2.177 122.352 120.200 -0.042 0.000 2.072 89 E HA -0.233 4.088 4.350 -0.048 0.000 0.191 89 E C 2.361 178.920 176.600 -0.069 0.000 0.985 89 E CA 2.215 58.586 56.400 -0.048 0.000 0.801 89 E CB -0.551 29.128 29.700 -0.035 0.000 0.750 89 E HN 0.057 8.397 8.360 -0.034 0.000 0.452 90 G N -1.201 107.554 108.800 -0.076 0.000 2.446 90 G HA2 -0.305 3.582 3.960 -0.121 0.000 0.217 90 G HA3 -0.305 3.754 3.960 -0.120 -0.171 0.217 90 G C 0.930 175.720 174.900 -0.184 0.000 1.168 90 G CA 1.963 46.989 45.100 -0.124 0.000 0.771 90 G HN 0.080 8.335 8.290 -0.059 0.000 0.551 91 A N 1.751 124.481 122.820 -0.150 0.000 1.933 91 A HA -0.284 3.904 4.320 -0.220 0.000 0.218 91 A C 2.161 179.652 177.584 -0.155 0.000 1.175 91 A CA 2.785 54.720 52.037 -0.170 0.000 0.628 91 A CB -0.831 18.091 19.000 -0.131 0.000 0.814 91 A HN -0.010 8.073 8.150 -0.112 0.000 0.444 92 R N -1.800 118.631 120.500 -0.115 0.000 2.091 92 R HA -0.440 3.842 4.340 -0.097 0.000 0.238 92 R C 2.615 178.857 176.300 -0.096 0.000 1.136 92 R CA 3.812 59.855 56.100 -0.095 0.000 0.959 92 R CB -0.338 29.920 30.300 -0.069 0.000 0.856 92 R HN -0.112 8.097 8.270 -0.101 0.000 0.437 93 N N -0.221 118.415 118.700 -0.106 0.000 2.166 93 N HA -0.224 4.476 4.740 -0.067 0.000 0.186 93 N C 2.349 177.785 175.510 -0.123 0.000 1.019 93 N CA 2.929 55.921 53.050 -0.096 0.000 0.856 93 N CB -0.418 38.015 38.487 -0.090 0.000 0.993 93 N HN -0.540 7.774 8.380 -0.110 0.000 0.426 94 I N 0.786 121.228 120.570 -0.213 0.000 2.179 94 I HA -0.541 3.491 4.170 -0.230 0.000 0.242 94 I C 1.449 177.493 176.117 -0.123 0.000 1.088 94 I CA 4.396 65.549 61.300 -0.245 0.000 1.357 94 I CB -0.191 37.553 38.000 -0.426 0.000 1.051 94 I HN 0.016 8.081 8.210 -0.241 0.000 0.409 95 V N 0.191 120.034 119.914 -0.119 0.000 2.295 95 V HA -0.479 3.594 4.120 -0.077 0.000 0.246 95 V C 1.941 178.005 176.094 -0.049 0.000 1.049 95 V CA 3.838 66.087 62.300 -0.085 0.000 1.024 95 V CB -1.095 30.667 31.823 -0.102 0.000 0.648 95 V HN -0.169 7.936 8.190 -0.141 0.000 0.447 96 A N -1.050 121.741 122.820 -0.049 0.000 1.902 96 A HA -0.344 3.957 4.320 -0.032 0.000 0.217 96 A C 1.787 179.371 177.584 -0.001 0.000 1.181 96 A CA 3.295 55.315 52.037 -0.029 0.000 0.623 96 A CB -0.851 18.131 19.000 -0.031 0.000 0.818 96 A HN -0.277 7.835 8.150 -0.063 0.000 0.443 97 A N -1.265 121.570 122.820 0.026 0.000 1.898 97 A HA -0.224 4.184 4.320 0.146 0.000 0.216 97 A C 2.056 179.731 177.584 0.151 0.000 1.181 97 A CA 2.568 54.675 52.037 0.117 0.000 0.620 97 A CB -0.402 18.668 19.000 0.116 0.000 0.819 97 A HN -0.340 7.810 8.150 -0.000 0.000 0.442 98 M N -1.791 117.855 119.600 0.077 0.000 2.080 98 M HA -0.570 3.975 4.480 0.109 0.000 0.260 98 M C 2.473 178.808 176.300 0.057 0.000 1.068 98 M CA 4.269 59.614 55.300 0.074 0.000 1.109 98 M CB -0.038 32.582 32.600 0.033 0.000 1.342 98 M HN -0.030 8.283 8.290 0.038 0.000 0.405 99 K N -1.841 118.570 120.400 0.018 0.000 2.097 99 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 99 K C 2.737 179.317 176.600 -0.033 0.000 1.050 99 K CA 2.869 59.151 56.287 -0.007 0.000 0.938 99 K CB -0.177 32.310 32.500 -0.021 0.000 0.718 99 K HN -0.337 7.919 8.250 0.009 0.000 0.442 100 A N -2.132 120.650 122.820 -0.063 0.000 2.067 100 A HA -0.123 4.094 4.320 -0.172 0.000 0.219 100 A C 0.630 178.000 177.584 -0.356 0.000 1.158 100 A CA 2.375 54.289 52.037 -0.205 0.000 0.661 100 A CB -0.186 18.655 19.000 -0.265 0.000 0.801 100 A HN -0.222 7.910 8.150 -0.029 0.000 0.452 101 H N -5.191 113.881 119.070 0.002 0.000 2.784 101 H HA 0.158 4.716 4.556 0.003 0.000 0.273 101 H C 0.478 175.810 175.328 0.007 0.000 1.112 101 H CA -0.537 55.515 56.048 0.005 0.000 1.162 101 H CB 1.390 31.158 29.762 0.010 0.000 1.586 101 H HN -0.773 7.383 8.280 0.058 0.159 0.548 102 G N -0.055 108.790 108.800 0.074 0.000 2.143 102 G HA2 -0.356 3.633 3.960 0.050 0.000 0.248 102 G HA3 -0.356 3.622 3.960 0.031 0.000 0.248 102 G C -0.580 174.355 174.900 0.058 0.000 0.991 102 G CA 0.358 45.489 45.100 0.052 0.000 0.689 102 G HN -0.341 7.977 8.290 0.046 0.000 0.522 103 V N 0.201 120.159 119.914 0.073 0.000 2.498 103 V HA -0.018 4.135 4.120 0.055 0.000 0.279 103 V C -1.349 174.773 176.094 0.046 0.000 1.048 103 V CA -0.279 62.058 62.300 0.061 0.000 0.967 103 V CB 0.160 32.026 31.823 0.071 0.000 0.988 103 V HN -0.444 7.756 8.190 0.091 0.045 0.473 104 D N 4.015 124.440 120.400 0.042 0.000 2.527 104 D HA 0.054 4.714 4.640 0.033 0.000 0.224 104 D C -1.597 174.730 176.300 0.046 0.000 1.217 104 D CA -0.474 53.549 54.000 0.038 0.000 0.819 104 D CB 1.350 42.169 40.800 0.033 0.000 1.061 104 D HN 0.113 8.509 8.370 0.043 0.000 0.515 105 K N 0.169 120.599 120.400 0.049 0.000 2.463 105 K HA 0.755 5.317 4.320 0.069 -0.201 0.255 105 K C -2.291 174.347 176.600 0.063 0.000 0.942 105 K CA -1.399 54.923 56.287 0.058 0.000 0.814 105 K CB 2.069 34.596 32.500 0.045 0.000 1.122 105 K HN -0.646 7.633 8.250 0.047 0.000 0.425 106 V N 7.363 127.334 119.914 0.094 0.000 2.686 106 V HA 0.869 5.257 4.120 0.078 -0.221 0.306 106 V C -2.919 173.277 176.094 0.169 0.000 1.065 106 V CA -2.550 59.813 62.300 0.106 0.000 0.894 106 V CB 4.598 36.461 31.823 0.066 0.000 1.004 106 V HN 0.698 8.960 8.190 0.120 0.000 0.424 107 V N 9.399 129.377 119.914 0.107 0.000 2.378 107 V HA 0.528 4.889 4.120 0.116 -0.171 0.288 107 V C -2.127 174.030 176.094 0.105 0.000 1.016 107 V CA -2.128 60.220 62.300 0.079 0.000 0.840 107 V CB 0.995 32.791 31.823 -0.046 0.000 0.994 107 V HN 0.544 8.779 8.190 0.074 0.000 0.431 108 A N 6.538 129.471 122.820 0.189 0.000 2.393 108 A HA 0.643 5.197 4.320 0.104 -0.172 0.306 108 A C -2.312 175.343 177.584 0.118 0.000 1.050 108 A CA -2.140 49.998 52.037 0.168 0.000 0.724 108 A CB 3.809 22.938 19.000 0.215 0.000 1.248 108 A HN 0.575 8.868 8.150 0.238 0.000 0.424 109 C N 5.893 125.220 119.300 0.046 0.000 2.347 109 C HA 0.925 5.566 4.460 -0.044 -0.208 0.353 109 C C 0.749 175.683 174.990 -0.093 0.000 1.273 109 C CA -1.597 57.404 59.018 -0.029 0.000 1.861 109 C CB -0.535 27.181 27.740 -0.040 0.000 2.420 109 C HN 0.199 8.458 8.230 0.049 0.000 0.542 110 T N 6.370 120.792 114.554 -0.220 0.000 1.944 110 T HA 0.267 4.126 4.350 -0.817 0.000 0.177 110 T C -1.121 173.183 174.700 -0.659 0.000 0.694 110 T CA -0.612 61.138 62.100 -0.583 0.000 1.337 110 T CB 1.633 70.283 68.868 -0.362 0.000 3.196 110 T HN 0.523 8.656 8.240 -0.178 0.000 0.405 111 S N -1.377 114.034 115.700 -0.482 0.000 2.567 111 S HA 0.133 4.497 4.470 -0.357 -0.108 0.270 111 S C -0.089 174.273 174.600 -0.396 0.000 1.152 111 S CA -0.314 57.661 58.200 -0.375 0.000 0.835 111 S CB 2.341 65.401 63.200 -0.232 0.000 1.115 111 S HN -0.620 7.441 8.310 -0.416 0.000 0.459 112 A N 2.240 124.699 122.820 -0.602 0.000 2.178 112 A HA -0.027 3.947 4.320 -0.659 -0.050 0.218 112 A C 0.984 177.993 177.584 -0.958 0.000 1.157 112 A CA 2.388 53.866 52.037 -0.932 0.000 0.689 112 A CB -0.220 17.910 19.000 -1.451 0.000 0.787 112 A HN 0.525 8.229 8.150 -0.602 0.084 0.465 113 F N -3.632 116.071 119.950 -0.410 0.000 2.333 113 F HA -0.229 4.317 4.527 0.031 0.000 0.300 113 F C 0.948 176.699 175.800 -0.081 0.000 1.083 113 F CA 2.285 60.226 58.000 -0.099 0.000 1.395 113 F CB -0.573 38.453 39.000 0.044 0.000 1.056 113 F HN -0.528 7.395 8.300 -0.547 0.049 0.529 114 L N -3.720 117.494 121.223 -0.014 0.000 2.554 114 L HA -0.142 4.221 4.340 0.038 0.000 0.226 114 L C 0.704 177.530 176.870 -0.074 0.000 1.137 114 L CA 1.650 56.466 54.840 -0.040 0.000 0.863 114 L CB -0.369 41.605 42.059 -0.142 0.000 0.985 114 L HN -0.477 7.645 8.230 -0.110 0.042 0.451 115 L N -2.913 118.227 121.223 -0.139 0.000 2.500 115 L HA 0.018 4.334 4.340 -0.040 0.000 0.219 115 L C 0.473 177.399 176.870 0.094 0.000 1.057 115 L CA 1.125 55.911 54.840 -0.090 0.000 0.854 115 L CB 1.068 42.989 42.059 -0.231 0.000 1.078 115 L HN -0.496 7.412 8.230 -0.247 0.174 0.480 116 W N -2.144 119.163 121.300 0.010 0.000 2.030 116 W HA -0.075 4.572 4.660 -0.022 0.000 0.371 116 W C -0.574 175.980 176.519 0.058 0.000 1.456 116 W CA -1.270 56.090 57.345 0.025 0.000 1.570 116 W CB 0.304 29.801 29.460 0.062 0.000 1.249 116 W HN -0.654 7.568 8.180 0.070 0.000 0.677 117 D N -0.104 120.455 120.400 0.265 0.000 2.417 117 D HA -0.018 4.704 4.640 0.137 0.000 0.250 117 D C -0.788 175.613 176.300 0.168 0.000 1.166 117 D CA -1.753 52.342 54.000 0.158 0.000 0.881 117 D CB 0.568 41.420 40.800 0.086 0.000 1.164 117 D HN -0.053 8.454 8.370 0.229 0.000 0.467 118 P HA -0.107 4.384 4.420 0.119 0.000 0.219 118 P C 0.282 177.612 177.300 0.050 0.000 1.146 118 P CA 1.183 64.341 63.100 0.095 0.000 0.808 118 P CB 0.326 32.066 31.700 0.067 0.000 0.779 119 T N -1.640 112.941 114.554 0.044 0.000 3.025 119 T HA -0.234 4.120 4.350 0.007 0.000 0.270 119 T C 1.174 175.884 174.700 0.016 0.000 1.126 119 T CA 1.687 63.799 62.100 0.020 0.000 1.105 119 T CB -0.312 68.567 68.868 0.018 0.000 0.884 119 T HN -0.091 8.474 8.240 0.053 -0.293 0.522 120 K N 0.180 120.609 120.400 0.049 0.000 2.458 120 K HA 0.116 4.412 4.320 -0.041 0.000 0.194 120 K C -0.570 176.039 176.600 0.014 0.000 1.024 120 K CA -0.768 55.556 56.287 0.062 0.000 1.108 120 K CB 0.050 32.626 32.500 0.126 0.000 0.846 120 K HN -0.207 nan 8.250 nan 0.000 0.518 121 V N 3.336 123.172 119.914 -0.129 0.000 2.508 121 V HA 0.076 3.690 4.120 -0.843 0.000 0.281 121 V C -1.821 174.106 176.094 -0.279 0.000 1.041 121 V CA -2.939 59.078 62.300 -0.472 0.000 1.016 121 V CB -0.065 31.455 31.823 -0.505 0.000 0.984 121 V HN -0.670 7.419 8.190 -0.081 0.052 0.478 122 P HA 0.134 4.522 4.420 -0.053 0.000 0.262 122 P C -1.090 176.148 177.300 -0.104 0.000 1.182 122 P CA -0.628 62.415 63.100 -0.095 0.000 0.761 122 P CB -0.047 31.640 31.700 -0.021 0.000 0.795 123 P HA -0.310 4.074 4.420 -0.060 0.000 0.216 123 P C 1.147 178.420 177.300 -0.045 0.000 1.154 123 P CA 2.498 65.568 63.100 -0.051 0.000 0.865 123 P CB 0.120 31.802 31.700 -0.030 0.000 0.789 124 R N -3.573 116.910 120.500 -0.029 0.000 2.189 124 R HA -0.121 4.210 4.340 -0.014 0.000 0.223 124 R C 0.556 176.846 176.300 -0.016 0.000 1.092 124 R CA 2.270 58.361 56.100 -0.014 0.000 0.989 124 R CB -1.007 29.296 30.300 0.003 0.000 0.876 124 R HN 0.300 8.529 8.270 -0.025 0.026 0.457 125 L N -2.441 118.759 121.223 -0.039 0.000 2.640 125 L HA 0.284 4.625 4.340 0.002 0.000 0.230 125 L C 0.598 177.422 176.870 -0.077 0.000 1.123 125 L CA -0.558 54.262 54.840 -0.034 0.000 0.900 125 L CB -0.028 42.024 42.059 -0.012 0.000 1.146 125 L HN -0.317 7.732 8.230 -0.060 0.146 0.484 126 Q N 1.207 120.954 119.800 -0.089 0.000 2.119 126 Q HA -0.382 3.891 4.340 -0.112 0.000 0.201 126 Q C 1.187 177.156 176.000 -0.051 0.000 0.972 126 Q CA 2.968 58.720 55.803 -0.084 0.000 0.847 126 Q CB -0.613 28.082 28.738 -0.071 0.000 0.903 126 Q HN -0.566 7.489 8.270 -0.080 0.167 0.433 127 A N -1.279 121.514 122.820 -0.044 0.000 1.877 127 A HA -0.198 4.101 4.320 -0.035 0.000 0.216 127 A C 1.624 179.171 177.584 -0.062 0.000 1.186 127 A CA 3.019 55.031 52.037 -0.041 0.000 0.620 127 A CB -1.112 17.868 19.000 -0.035 0.000 0.822 127 A HN 0.355 8.479 8.150 -0.042 0.000 0.443 128 V N -2.165 117.701 119.914 -0.079 0.000 2.343 128 V HA -0.428 3.582 4.120 -0.183 0.000 0.247 128 V C 2.140 178.107 176.094 -0.211 0.000 1.051 128 V CA 3.680 65.881 62.300 -0.165 0.000 1.036 128 V CB -0.846 30.891 31.823 -0.143 0.000 0.654 128 V HN -0.021 8.134 8.190 -0.059 0.000 0.451 129 T N 3.134 117.660 114.554 -0.045 0.000 2.720 129 T HA -0.283 4.214 4.350 0.244 0.000 0.268 129 T C 2.106 176.842 174.700 0.061 0.000 1.037 129 T CA 5.057 67.213 62.100 0.092 0.000 1.144 129 T CB -0.648 68.263 68.868 0.071 0.000 0.864 129 T HN -0.248 7.973 8.240 -0.031 0.000 0.444 130 D N 0.243 120.648 120.400 0.008 0.000 2.144 130 D HA -0.229 4.434 4.640 0.038 0.000 0.199 130 D C 2.031 178.344 176.300 0.021 0.000 0.984 130 D CA 3.776 57.786 54.000 0.018 0.000 0.834 130 D CB -0.637 40.162 40.800 -0.002 0.000 0.955 130 D HN -0.066 8.294 8.370 -0.016 0.000 0.465 131 D N -1.385 119.000 120.400 -0.025 0.000 2.194 131 D HA -0.131 4.509 4.640 0.000 0.000 0.204 131 D C 1.821 178.144 176.300 0.039 0.000 0.964 131 D CA 2.733 56.719 54.000 -0.024 0.000 0.846 131 D CB 0.094 40.850 40.800 -0.074 0.000 0.962 131 D HN -0.683 7.551 8.370 -0.061 0.100 0.490 132 H N 0.690 119.787 119.070 0.046 0.000 2.352 132 H HA -0.383 4.207 4.556 0.057 0.000 0.299 132 H C 2.359 177.739 175.328 0.088 0.000 1.097 132 H CA 3.356 59.440 56.048 0.061 0.000 1.311 132 H CB 0.310 30.108 29.762 0.061 0.000 1.377 132 H HN -0.254 7.986 8.280 -0.068 0.000 0.504 133 I N -0.841 119.855 120.570 0.209 0.000 2.252 133 I HA -0.524 3.777 4.170 0.218 0.000 0.245 133 I C 1.571 177.780 176.117 0.152 0.000 1.102 133 I CA 4.417 65.825 61.300 0.180 0.000 1.385 133 I CB -0.341 37.737 38.000 0.130 0.000 1.064 133 I HN -0.036 8.280 8.210 0.187 0.007 0.414 134 R N -1.361 119.197 120.500 0.097 0.000 2.081 134 R HA -0.393 3.975 4.340 0.047 0.000 0.235 134 R C 2.433 178.763 176.300 0.051 0.000 1.131 134 R CA 3.557 59.690 56.100 0.056 0.000 0.960 134 R CB -0.225 30.091 30.300 0.026 0.000 0.856 134 R HN -0.495 7.827 8.270 0.087 0.000 0.436 135 M N 0.089 119.735 119.600 0.077 0.000 2.117 135 M HA -0.389 4.090 4.480 -0.002 0.000 0.262 135 M C 1.287 177.620 176.300 0.055 0.000 1.065 135 M CA 3.776 59.107 55.300 0.052 0.000 1.114 135 M CB 0.036 32.692 32.600 0.093 0.000 1.361 135 M HN 0.040 8.389 8.290 0.099 0.000 0.408 136 H N 0.332 119.430 119.070 0.047 0.000 2.353 136 H HA -0.271 4.350 4.556 0.108 0.000 0.300 136 H C 1.841 177.196 175.328 0.045 0.000 1.090 136 H CA 3.490 59.593 56.048 0.092 0.000 1.327 136 H CB 0.033 29.883 29.762 0.147 0.000 1.383 136 H HN 0.014 8.459 8.280 0.274 0.000 0.508 137 K N -0.930 119.453 120.400 -0.028 0.000 2.026 137 K HA -0.369 3.860 4.320 -0.151 0.000 0.208 137 K C 2.115 178.637 176.600 -0.130 0.000 1.048 137 K CA 3.575 59.805 56.287 -0.095 0.000 0.929 137 K CB -0.249 32.242 32.500 -0.015 0.000 0.713 137 K HN -0.506 7.794 8.250 0.084 0.000 0.439 138 V N -0.552 119.295 119.914 -0.113 0.000 2.287 138 V HA -0.424 3.632 4.120 -0.107 0.000 0.248 138 V C 2.282 178.246 176.094 -0.215 0.000 1.053 138 V CA 4.225 66.445 62.300 -0.133 0.000 1.027 138 V CB -0.443 31.312 31.823 -0.113 0.000 0.646 138 V HN -0.513 7.631 8.190 -0.077 0.000 0.447 139 L N -3.053 117.959 121.223 -0.352 0.000 2.072 139 L HA -0.369 3.682 4.340 -0.482 0.000 0.205 139 L C 2.983 179.564 176.870 -0.480 0.000 1.079 139 L CA 2.844 57.303 54.840 -0.635 0.000 0.752 139 L CB -0.609 40.663 42.059 -1.311 0.000 0.906 139 L HN -0.352 7.686 8.230 -0.320 0.000 0.436 140 R N -0.753 119.569 120.500 -0.296 0.000 2.096 140 R HA -0.311 4.122 4.340 0.154 0.000 0.235 140 R C 2.442 178.704 176.300 -0.063 0.000 1.127 140 R CA 3.263 59.328 56.100 -0.057 0.000 0.968 140 R CB 0.146 30.340 30.300 -0.177 0.000 0.861 140 R HN -0.075 7.983 8.270 -0.353 0.000 0.440 141 E N -2.680 117.460 120.200 -0.099 0.000 2.478 141 E HA -0.014 4.307 4.350 -0.048 0.000 0.194 141 E C 0.382 176.945 176.600 -0.061 0.000 1.045 141 E CA 1.111 57.471 56.400 -0.066 0.000 0.868 141 E CB 0.028 29.690 29.700 -0.063 0.000 0.885 141 E HN -0.384 7.873 8.360 -0.134 0.022 0.505 142 S N -2.733 112.918 115.700 -0.082 0.000 2.447 142 S HA -0.042 4.388 4.470 -0.067 0.000 0.233 142 S C 1.474 176.051 174.600 -0.039 0.000 1.006 142 S CA 0.994 59.151 58.200 -0.071 0.000 0.957 142 S CB 0.136 63.275 63.200 -0.102 0.000 0.773 142 S HN -0.578 7.495 8.310 -0.111 0.170 0.507 143 G N 2.712 111.498 108.800 -0.024 0.000 2.186 143 G HA2 -0.388 nan 3.960 nan 0.000 0.266 143 G HA3 -0.388 nan 3.960 nan 0.000 0.266 143 G C 0.109 175.017 174.900 0.013 0.000 0.982 143 G CA 0.788 45.887 45.100 -0.002 0.000 0.670 143 G HN 0.143 8.402 8.290 -0.021 0.018 0.533 144 L N -0.524 120.706 121.223 0.011 0.000 2.473 144 L HA -0.028 4.328 4.340 0.026 0.000 0.265 144 L C 0.325 177.238 176.870 0.072 0.000 1.243 144 L CA -0.748 54.110 54.840 0.030 0.000 0.822 144 L CB 0.493 42.560 42.059 0.013 0.000 1.101 144 L HN -0.546 nan 8.230 nan 0.000 0.507 145 K N 0.364 120.810 120.400 0.077 0.000 2.338 145 K HA -0.088 4.289 4.320 0.095 0.000 0.290 145 K C -1.932 174.767 176.600 0.166 0.000 1.069 145 K CA 0.180 56.527 56.287 0.099 0.000 0.941 145 K CB -0.255 32.287 32.500 0.071 0.000 1.023 145 K HN 0.057 8.563 8.250 0.060 -0.220 0.477 146 Y N 6.470 126.784 120.300 0.023 0.000 2.338 146 Y HA 0.762 5.554 4.550 0.024 -0.228 0.333 146 Y C -2.094 173.843 175.900 0.062 0.000 0.968 146 Y CA -3.238 54.880 58.100 0.029 0.000 1.123 146 Y CB 2.730 41.196 38.460 0.010 0.000 1.165 146 Y HN 0.108 8.506 8.280 0.197 0.000 0.452 147 V N 9.294 129.165 119.914 -0.072 0.000 2.350 147 V HA 0.147 4.137 4.120 -0.217 0.000 0.276 147 V C -1.960 173.883 176.094 -0.418 0.000 1.028 147 V CA -1.597 60.578 62.300 -0.209 0.000 0.860 147 V CB 0.894 32.691 31.823 -0.043 0.000 0.990 147 V HN 0.297 8.569 8.190 0.135 0.000 0.453 148 A N 8.954 131.416 122.820 -0.596 0.000 2.269 148 A HA 0.384 4.696 4.320 -0.219 -0.124 0.302 148 A C -1.742 175.768 177.584 -0.123 0.000 1.266 148 A CA -1.440 50.377 52.037 -0.367 0.000 0.894 148 A CB 1.014 19.840 19.000 -0.289 0.000 1.147 148 A HN 0.176 8.011 8.150 -0.525 0.000 0.537 149 V N 5.579 125.462 119.914 -0.052 0.000 2.370 149 V HA 0.465 4.588 4.120 0.006 0.000 0.279 149 V C -0.964 175.070 176.094 -0.100 0.000 1.029 149 V CA -0.696 61.589 62.300 -0.025 0.000 0.870 149 V CB 1.392 33.227 31.823 0.020 0.000 0.984 149 V HN 0.470 8.651 8.190 -0.015 0.000 0.451 150 M N 6.650 126.170 119.600 -0.133 0.000 2.386 150 M HA 0.521 4.856 4.480 -0.241 0.000 0.245 150 M C -2.728 173.431 176.300 -0.234 0.000 0.982 150 M CA -2.377 52.799 55.300 -0.207 0.000 0.860 150 M CB 0.959 33.430 32.600 -0.215 0.000 1.371 150 M HN 0.600 8.826 8.290 -0.105 0.000 0.425 151 P HA 0.477 4.647 4.420 -0.417 0.000 0.276 151 P C -1.444 175.655 177.300 -0.335 0.000 1.244 151 P CA -1.738 61.166 63.100 -0.327 0.000 0.801 151 P CB -0.579 30.963 31.700 -0.264 0.000 1.006 152 P HA 0.068 4.334 4.420 -0.255 0.000 0.337 152 P C -0.660 176.605 177.300 -0.058 0.000 1.340 152 P CA -0.659 62.374 63.100 -0.112 0.000 0.764 152 P CB 1.187 32.988 31.700 0.167 0.000 1.718 153 H N -0.683 118.379 119.070 -0.013 0.000 3.094 153 H HA -0.192 4.355 4.556 -0.015 0.000 0.320 153 H C -0.123 175.179 175.328 -0.043 0.000 1.000 153 H CA 0.828 56.871 56.048 -0.009 0.000 1.413 153 H CB 0.375 30.161 29.762 0.039 0.000 1.405 153 H HN -0.262 8.171 8.280 0.256 0.000 0.586 154 I N 7.042 127.226 120.570 -0.643 0.000 2.312 154 I HA 0.326 4.485 4.170 -0.371 -0.211 0.291 154 I C 0.299 175.980 176.117 -0.727 0.000 1.031 154 I CA -0.015 60.972 61.300 -0.521 0.000 1.293 154 I CB 0.209 38.017 38.000 -0.320 0.000 1.403 154 I HN 0.194 8.043 8.210 -0.601 0.000 0.484 155 G N 6.004 114.532 108.800 -0.454 0.000 2.753 155 G HA2 0.287 4.249 3.960 -0.209 0.000 0.285 155 G HA3 0.287 4.079 3.960 -0.279 0.000 0.285 155 G C -1.407 173.343 174.900 -0.250 0.000 1.344 155 G CA -1.622 43.301 45.100 -0.296 0.000 1.050 155 G HN 0.305 8.383 8.290 -0.353 0.000 0.532 156 D N -2.325 117.971 120.400 -0.173 0.000 2.462 156 D HA 0.109 4.640 4.640 -0.182 0.000 0.221 156 D C -0.610 175.633 176.300 -0.095 0.000 1.173 156 D CA -0.258 53.662 54.000 -0.132 0.000 0.831 156 D CB 0.413 41.177 40.800 -0.059 0.000 1.001 156 D HN 0.228 8.519 8.370 -0.132 0.000 0.499 157 Q N -0.061 119.606 119.800 -0.222 0.000 2.524 157 Q HA -0.003 4.258 4.340 -0.132 0.000 0.246 157 Q C -1.998 173.979 176.000 -0.038 0.000 1.063 157 Q CA -0.851 54.806 55.803 -0.244 0.000 0.945 157 Q CB -0.806 27.472 28.738 -0.767 0.000 1.292 157 Q HN -0.448 7.566 8.270 -0.320 0.064 0.518 158 P HA -0.215 4.227 4.420 0.037 0.000 0.271 158 P C -1.022 176.361 177.300 0.138 0.000 1.233 158 P CA -0.275 62.870 63.100 0.076 0.000 0.789 158 P CB 0.636 32.372 31.700 0.059 0.000 0.951 159 L N 0.434 121.680 121.223 0.039 0.000 2.513 159 L HA -0.173 4.365 4.340 0.145 -0.111 0.272 159 L C 0.526 177.425 176.870 0.047 0.000 1.187 159 L CA 1.462 56.340 54.840 0.063 0.000 0.895 159 L CB 0.366 42.410 42.059 -0.025 0.000 1.147 159 L HN 0.140 8.304 8.230 -0.109 0.000 0.483 160 T N 3.753 118.327 114.554 0.033 0.000 3.010 160 T HA 0.029 4.361 4.350 -0.030 0.000 0.252 160 T C 1.169 175.745 174.700 -0.206 0.000 0.963 160 T CA -0.049 62.020 62.100 -0.053 0.000 0.952 160 T CB 1.819 70.642 68.868 -0.075 0.000 1.182 160 T HN 0.523 9.153 8.240 0.061 -0.353 0.495 161 G N 3.146 111.750 108.800 -0.328 0.000 2.180 161 G HA2 -0.357 3.229 3.960 -0.623 0.000 0.263 161 G HA3 -0.357 3.053 3.960 -0.916 0.000 0.263 161 G C -0.628 173.921 174.900 -0.585 0.000 0.989 161 G CA 0.347 45.066 45.100 -0.634 0.000 0.692 161 G HN -0.073 8.429 8.290 -0.199 -0.331 0.526 162 A N -0.765 121.707 122.820 -0.579 0.000 2.508 162 A HA 0.207 4.258 4.320 -0.448 0.000 0.257 162 A C -0.696 176.486 177.584 -0.669 0.000 1.226 162 A CA -0.878 50.828 52.037 -0.551 0.000 0.947 162 A CB 0.957 19.737 19.000 -0.366 0.000 1.079 162 A HN -0.520 7.296 8.150 -0.488 0.042 0.531 163 Y N -1.946 118.043 120.300 -0.518 0.000 2.385 163 Y HA 0.056 4.409 4.550 -0.328 0.000 0.346 163 Y C 0.080 175.890 175.900 -0.150 0.000 1.270 163 Y CA -1.613 56.280 58.100 -0.344 0.000 1.472 163 Y CB 0.083 38.381 38.460 -0.270 0.000 1.354 163 Y HN -0.775 6.958 8.280 -0.911 0.000 0.611 164 T N 3.180 117.786 114.554 0.086 0.000 2.829 164 T HA 0.204 4.544 4.350 -0.017 0.000 0.282 164 T C -1.603 173.099 174.700 0.004 0.000 0.990 164 T CA -0.140 61.978 62.100 0.030 0.000 1.028 164 T CB 1.496 70.397 68.868 0.054 0.000 0.951 164 T HN 0.321 8.653 8.240 0.154 0.000 0.460 165 V N 6.440 126.331 119.914 -0.038 0.000 2.378 165 V HA 0.480 4.646 4.120 -0.242 -0.191 0.288 165 V C 0.008 176.098 176.094 -0.006 0.000 1.016 165 V CA -1.833 60.374 62.300 -0.156 0.000 0.840 165 V CB 1.334 32.948 31.823 -0.349 0.000 0.994 165 V HN 0.325 8.511 8.190 -0.006 0.000 0.431 166 T N 5.941 120.524 114.554 0.048 0.000 2.938 166 T HA 0.380 4.779 4.350 0.082 0.000 0.285 166 T C -0.487 174.265 174.700 0.086 0.000 1.028 166 T CA -1.919 60.238 62.100 0.096 0.000 1.005 166 T CB 2.535 71.483 68.868 0.132 0.000 1.157 166 T HN 0.272 8.548 8.240 0.060 0.000 0.550 167 L N -2.430 118.839 121.223 0.077 0.000 2.693 167 L HA 0.439 4.986 4.340 0.081 -0.159 0.235 167 L C -0.435 176.469 176.870 0.058 0.000 1.127 167 L CA -0.351 54.534 54.840 0.076 0.000 0.914 167 L CB 0.375 42.478 42.059 0.073 0.000 1.193 167 L HN 0.180 8.452 8.230 0.069 0.000 0.502 168 D N -5.630 114.787 120.400 0.028 0.000 2.539 168 D HA 0.071 4.717 4.640 0.010 0.000 0.232 168 D C 0.187 176.440 176.300 -0.079 0.000 1.256 168 D CA -1.062 52.937 54.000 -0.003 0.000 0.810 168 D CB 1.729 42.539 40.800 0.016 0.000 1.090 168 D HN -0.861 7.476 8.370 0.036 0.054 0.519 169 G N 0.342 109.003 108.800 -0.233 0.000 2.176 169 G HA2 -0.520 3.228 3.960 -0.353 0.000 0.253 169 G HA3 -0.520 2.624 3.960 -1.359 0.000 0.253 169 G C -0.733 173.814 174.900 -0.588 0.000 0.979 169 G CA 0.437 45.140 45.100 -0.662 0.000 0.641 169 G HN -0.390 7.817 8.290 -0.139 0.000 0.530 170 R N 1.152 121.497 120.500 -0.258 0.000 2.486 170 R HA 0.175 4.452 4.340 -0.105 0.000 0.286 170 R C -1.141 175.182 176.300 0.038 0.000 0.999 170 R CA -0.370 55.670 56.100 -0.100 0.000 0.993 170 R CB 1.115 31.396 30.300 -0.033 0.000 1.084 170 R HN -0.588 7.781 8.270 -0.162 -0.197 0.487 171 G N -0.523 108.370 108.800 0.154 0.000 2.342 171 G HA2 0.149 4.336 3.960 0.379 0.000 0.297 171 G HA3 0.149 4.205 3.960 0.161 0.000 0.297 171 G C -2.609 172.393 174.900 0.170 0.000 1.313 171 G CA -0.159 45.081 45.100 0.234 0.000 0.830 171 G HN -0.320 8.038 8.290 0.114 0.000 0.506 172 P HA -0.031 4.415 4.420 0.042 0.000 0.222 172 P C -1.313 176.027 177.300 0.066 0.000 1.147 172 P CA 0.593 63.729 63.100 0.060 0.000 0.790 172 P CB 0.336 32.046 31.700 0.018 0.000 0.780 173 S N -3.091 112.687 115.700 0.130 0.000 2.727 173 S HA 0.129 4.661 4.470 0.103 0.000 0.278 173 S C -1.921 172.827 174.600 0.247 0.000 1.186 173 S CA -0.500 57.779 58.200 0.133 0.000 0.836 173 S CB 2.193 65.448 63.200 0.092 0.000 1.186 173 S HN -0.796 7.592 8.310 0.181 0.030 0.499 174 R N -0.879 119.757 120.500 0.226 0.000 2.696 174 R HA 0.444 5.081 4.340 0.496 0.000 0.355 174 R C -1.299 175.153 176.300 0.254 0.000 1.138 174 R CA -0.831 55.464 56.100 0.325 0.000 1.059 174 R CB 0.308 30.762 30.300 0.257 0.000 1.380 174 R HN 0.178 8.549 8.270 0.167 0.000 0.578 175 V N -1.218 118.812 119.914 0.193 0.000 2.971 175 V HA 0.612 5.016 4.120 0.169 -0.183 0.309 175 V C -2.287 173.897 176.094 0.150 0.000 1.130 175 V CA -1.068 61.343 62.300 0.184 0.000 0.964 175 V CB 4.574 36.543 31.823 0.242 0.000 1.029 175 V HN -0.276 7.950 8.190 0.180 0.072 0.427 176 I N 3.669 124.268 120.570 0.048 0.000 2.619 176 I HA 0.405 4.730 4.170 0.259 0.000 0.292 176 I C -2.374 173.703 176.117 -0.067 0.000 1.100 176 I CA -2.678 58.648 61.300 0.043 0.000 1.043 176 I CB 4.531 42.434 38.000 -0.162 0.000 1.239 176 I HN 0.439 8.638 8.210 -0.019 0.000 0.420 177 S N 8.785 124.449 115.700 -0.061 0.000 2.572 177 S HA 0.266 4.781 4.470 -0.312 -0.232 0.279 177 S C 1.681 176.162 174.600 -0.198 0.000 1.341 177 S CA -0.269 57.792 58.200 -0.233 0.000 1.043 177 S CB 1.100 64.157 63.200 -0.239 0.000 0.887 177 S HN 0.251 8.680 8.310 0.197 0.000 0.516 178 K N 6.941 127.163 120.400 -0.296 0.000 2.103 178 K HA -0.371 3.806 4.320 -0.237 0.000 0.207 178 K C 2.129 178.571 176.600 -0.263 0.000 1.048 178 K CA 3.183 59.284 56.287 -0.310 0.000 0.930 178 K CB -0.383 31.887 32.500 -0.383 0.000 0.716 178 K HN 0.416 8.468 8.250 -0.329 0.000 0.444 179 H N -0.659 118.380 119.070 -0.052 0.000 2.357 179 H HA -0.066 4.493 4.556 0.006 0.000 0.301 179 H C 2.481 177.823 175.328 0.023 0.000 1.082 179 H CA 2.885 58.931 56.048 -0.004 0.000 1.342 179 H CB -0.395 29.370 29.762 0.004 0.000 1.389 179 H HN -0.416 7.591 8.280 -0.427 0.017 0.511 180 D N 0.142 120.603 120.400 0.102 0.000 2.144 180 D HA -0.195 4.508 4.640 0.104 0.000 0.200 180 D C 2.319 178.503 176.300 -0.193 0.000 0.978 180 D CA 3.128 57.125 54.000 -0.005 0.000 0.833 180 D CB -0.236 40.568 40.800 0.008 0.000 0.961 180 D HN -0.282 8.145 8.370 0.096 0.000 0.470 181 L N 0.096 121.219 121.223 -0.167 0.000 2.017 181 L HA -0.268 3.948 4.340 -0.206 0.000 0.208 181 L C 1.677 178.527 176.870 -0.033 0.000 1.073 181 L CA 3.097 57.850 54.840 -0.146 0.000 0.745 181 L CB -0.456 41.513 42.059 -0.150 0.000 0.894 181 L HN 0.188 8.335 8.230 -0.139 0.000 0.432 182 G N -3.048 105.751 108.800 -0.003 0.000 2.418 182 G HA2 -0.429 3.554 3.960 0.038 0.000 0.217 182 G HA3 -0.429 3.524 3.960 -0.010 0.000 0.217 182 G C 0.814 175.765 174.900 0.086 0.000 1.158 182 G CA 2.279 47.395 45.100 0.027 0.000 0.771 182 G HN -0.234 8.046 8.290 -0.017 0.000 0.545 183 H N 4.779 123.886 119.070 0.062 0.000 2.352 183 H HA -0.293 4.393 4.556 0.120 -0.058 0.299 183 H C 1.677 177.113 175.328 0.180 0.000 1.097 183 H CA 3.796 59.929 56.048 0.142 0.000 1.311 183 H CB 0.181 30.085 29.762 0.236 0.000 1.377 183 H HN -0.377 8.056 8.280 0.254 0.000 0.504 184 F N 1.576 121.590 119.950 0.106 0.000 2.146 184 F HA -0.203 4.465 4.527 0.235 0.000 0.298 184 F C 1.699 177.482 175.800 -0.029 0.000 1.096 184 F CA 2.399 60.428 58.000 0.049 0.000 1.275 184 F CB -0.039 38.827 39.000 -0.224 0.000 1.008 184 F HN -0.137 8.308 8.300 0.257 0.009 0.480 185 M N -2.030 117.427 119.600 -0.239 0.000 2.108 185 M HA -0.411 3.796 4.480 -0.454 0.000 0.261 185 M C 2.329 178.460 176.300 -0.283 0.000 1.066 185 M CA 1.691 56.803 55.300 -0.313 0.000 1.107 185 M CB -1.180 31.326 32.600 -0.157 0.000 1.356 185 M HN -0.338 7.913 8.290 -0.065 0.000 0.406 186 L N -3.654 117.448 121.223 -0.201 0.000 2.093 186 L HA -0.284 3.909 4.340 -0.244 0.000 0.208 186 L C 2.755 179.534 176.870 -0.152 0.000 1.085 186 L CA 2.126 56.851 54.840 -0.190 0.000 0.755 186 L CB -0.584 41.402 42.059 -0.123 0.000 0.904 186 L HN -0.326 7.808 8.230 -0.147 0.007 0.435 187 R N 0.487 120.889 120.500 -0.163 0.000 2.105 187 R HA -0.217 4.102 4.340 -0.035 0.000 0.239 187 R C 2.264 178.521 176.300 -0.072 0.000 1.135 187 R CA 2.149 58.207 56.100 -0.069 0.000 0.967 187 R CB -1.408 28.940 30.300 0.080 0.000 0.861 187 R HN -0.167 7.918 8.270 -0.176 0.080 0.442 188 C N -1.642 117.515 119.300 -0.239 0.000 2.437 188 C HA -0.195 4.256 4.460 -0.014 0.000 0.283 188 C C 1.264 176.216 174.990 -0.063 0.000 1.424 188 C CA 3.351 62.275 59.018 -0.157 0.000 1.782 188 C CB -1.733 25.802 27.740 -0.341 0.000 1.833 188 C HN -0.321 7.651 8.230 -0.391 0.023 0.532 189 L N -3.235 117.944 121.223 -0.074 0.000 2.376 189 L HA -0.171 4.153 4.340 -0.026 0.000 0.219 189 L C 0.720 177.614 176.870 0.040 0.000 1.133 189 L CA 1.903 56.728 54.840 -0.026 0.000 0.816 189 L CB -0.436 41.579 42.059 -0.074 0.000 0.933 189 L HN -0.538 7.467 8.230 -0.112 0.158 0.449 190 T N -8.158 106.423 114.554 0.044 0.000 3.132 190 T HA 0.132 4.518 4.350 0.061 0.000 0.274 190 T C -0.502 174.220 174.700 0.037 0.000 1.011 190 T CA -0.805 61.328 62.100 0.055 0.000 0.899 190 T CB 0.920 69.825 68.868 0.063 0.000 1.089 190 T HN -0.513 7.585 8.240 0.029 0.160 0.543 191 T N 1.306 115.880 114.554 0.034 0.000 2.900 191 T HA 0.187 4.539 4.350 0.004 0.000 0.303 191 T C -1.605 173.103 174.700 0.013 0.000 1.142 191 T CA -1.671 60.436 62.100 0.011 0.000 1.007 191 T CB 3.069 71.931 68.868 -0.009 0.000 1.156 191 T HN -0.963 7.300 8.240 0.038 0.000 0.490 192 D N 2.909 123.305 120.400 -0.007 0.000 2.349 192 D HA 0.051 4.849 4.640 0.034 -0.137 0.214 192 D C 1.280 177.570 176.300 -0.017 0.000 1.063 192 D CA 0.337 54.343 54.000 0.010 0.000 0.847 192 D CB -0.452 40.357 40.800 0.016 0.000 0.933 192 D HN 0.317 8.676 8.370 -0.018 0.000 0.513 193 E N 0.003 120.122 120.200 -0.136 0.000 2.338 193 E HA -0.262 4.002 4.350 -0.143 0.000 0.197 193 E C 0.000 176.427 176.600 -0.289 0.000 1.007 193 E CA 2.516 58.757 56.400 -0.265 0.000 0.849 193 E CB -0.431 28.995 29.700 -0.455 0.000 0.774 193 E HN -0.421 7.782 8.360 -0.151 0.067 0.506 194 Y N -3.710 116.645 120.300 0.093 0.000 2.458 194 Y HA 0.159 4.779 4.550 0.118 0.000 0.256 194 Y C -0.756 175.261 175.900 0.195 0.000 1.159 194 Y CA -1.150 57.035 58.100 0.141 0.000 1.261 194 Y CB -0.037 38.491 38.460 0.113 0.000 1.119 194 Y HN -0.692 7.525 8.280 -0.040 0.038 0.524 195 D N 0.674 121.218 120.400 0.240 0.000 2.450 195 D HA -0.237 4.466 4.640 0.106 0.000 0.247 195 D C 1.067 177.416 176.300 0.082 0.000 1.162 195 D CA 1.670 55.751 54.000 0.135 0.000 0.879 195 D CB -0.633 40.221 40.800 0.090 0.000 1.163 195 D HN -0.773 7.598 8.370 0.185 0.110 0.472 196 G N 4.394 113.184 108.800 -0.017 0.000 2.159 196 G HA2 -0.388 3.470 3.960 -0.171 0.000 0.256 196 G HA3 -0.388 3.525 3.960 -0.080 0.000 0.256 196 G C -0.558 174.175 174.900 -0.278 0.000 0.977 196 G CA 0.470 45.487 45.100 -0.137 0.000 0.652 196 G HN 0.331 8.614 8.290 -0.011 0.000 0.531 197 H N 0.324 119.396 119.070 0.004 0.000 2.651 197 H HA 0.318 4.900 4.556 0.042 0.000 0.353 197 H C -1.360 173.954 175.328 -0.024 0.000 1.178 197 H CA -0.997 55.072 56.048 0.035 0.000 1.224 197 H CB 3.114 32.951 29.762 0.126 0.000 1.702 197 H HN -0.243 8.026 8.280 0.094 0.068 0.550 198 S N -0.330 115.461 115.700 0.152 0.000 2.489 198 S HA 0.756 5.385 4.470 -0.025 -0.174 0.291 198 S C -0.364 174.273 174.600 0.062 0.000 1.151 198 S CA -0.549 57.676 58.200 0.041 0.000 1.082 198 S CB 2.038 65.239 63.200 0.001 0.000 1.019 198 S HN 0.363 8.799 8.310 0.209 0.000 0.492 199 T N 1.112 115.668 114.554 0.004 0.000 2.900 199 T HA 0.699 5.208 4.350 -0.004 -0.161 0.295 199 T C -2.080 172.598 174.700 -0.036 0.000 1.044 199 T CA -1.923 60.162 62.100 -0.026 0.000 0.995 199 T CB 3.070 71.895 68.868 -0.073 0.000 1.072 199 T HN 0.341 8.565 8.240 -0.027 0.000 0.473 200 Y N 3.567 123.741 120.300 -0.211 0.000 2.526 200 Y HA 0.673 5.081 4.550 -0.236 0.000 0.328 200 Y C -2.801 172.944 175.900 -0.258 0.000 0.995 200 Y CA -3.319 54.652 58.100 -0.215 0.000 1.304 200 Y CB 3.333 41.709 38.460 -0.141 0.000 1.096 200 Y HN 0.555 8.820 8.280 -0.025 0.000 0.499 201 P HA 0.696 4.998 4.420 -0.532 -0.201 0.292 201 P C -1.636 175.272 177.300 -0.653 0.000 1.287 201 P CA -1.227 61.478 63.100 -0.658 0.000 0.800 201 P CB 1.144 32.383 31.700 -0.768 0.000 0.945 202 S N 1.073 116.563 115.700 -0.351 0.000 2.588 202 S HA 0.479 4.975 4.470 -0.171 -0.129 0.269 202 S C -2.481 172.157 174.600 0.064 0.000 1.157 202 S CA -0.298 57.794 58.200 -0.181 0.000 0.824 202 S CB 3.552 66.651 63.200 -0.168 0.000 1.126 202 S HN 0.338 8.521 8.310 -0.212 0.000 0.464 203 H N 0.885 119.915 119.070 -0.067 0.000 3.079 203 H HA 0.395 4.851 4.556 -0.166 0.000 0.356 203 H C -1.686 173.491 175.328 -0.250 0.000 1.221 203 H CA 0.219 56.130 56.048 -0.227 0.000 1.185 203 H CB 4.117 33.574 29.762 -0.508 0.000 1.882 203 H HN -0.018 8.335 8.280 0.123 0.000 0.543 204 Q N 4.389 123.751 119.800 -0.729 0.000 2.349 204 Q HA 0.080 4.284 4.340 -0.227 0.000 0.254 204 Q C -1.013 174.545 176.000 -0.738 0.000 0.980 204 Q CA -0.482 55.013 55.803 -0.513 0.000 0.924 204 Q CB 0.290 28.834 28.738 -0.324 0.000 1.209 204 Q HN 0.203 7.977 8.270 -0.827 0.000 0.445 205 Y N 0.000 120.195 120.300 -0.174 0.000 2.660 205 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 205 Y CA 0.000 58.081 58.100 -0.033 0.000 1.940 205 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 205 Y HN 0.000 8.314 8.280 0.057 0.000 0.758