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 1x1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQER LKITALPLYF EGFLLIKRSG YREYEHYWTE LRGTTLFFYT DATA SEQUENCE DKKSIIYVDK LDIVDLTCLT EQNSTEKNCA KFTLVLPKEE VQLKTENTES DATA SEQUENCE GEEWRGFILT VTELSVPQNV SLLPGQVIKL HEVLEREKKR RIESGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -1.103 114.600 115.700 0.005 0.000 2.645 2 S HA 0.686 5.159 4.470 0.004 0.000 0.268 2 S C -2.151 172.452 174.600 0.005 0.000 1.110 2 S CA -0.660 57.543 58.200 0.004 0.000 0.823 2 S CB 1.760 64.962 63.200 0.002 0.000 1.091 2 S HN 0.212 8.525 8.310 0.006 0.000 0.466 3 S N -0.380 115.322 115.700 0.003 0.000 2.667 3 S HA 0.824 5.297 4.470 0.004 0.000 0.292 3 S C -1.745 172.856 174.600 0.001 0.000 1.126 3 S CA -0.550 57.652 58.200 0.003 0.000 0.881 3 S CB 2.240 65.442 63.200 0.005 0.000 1.132 3 S HN 0.665 8.976 8.310 0.002 0.000 0.492 4 G N 0.680 109.481 108.800 0.001 0.000 2.719 4 G HA2 0.703 4.662 3.960 -0.001 0.000 0.298 4 G HA3 0.703 4.663 3.960 0.000 0.000 0.298 4 G C -1.991 172.909 174.900 -0.000 0.000 1.411 4 G CA -0.455 44.645 45.100 -0.000 0.000 0.991 4 G HN 0.319 8.610 8.290 0.002 0.000 0.509 5 S N -0.231 115.468 115.700 -0.002 0.000 2.565 5 S HA 0.109 4.578 4.470 -0.001 0.000 0.274 5 S C -0.801 173.797 174.600 -0.003 0.000 1.144 5 S CA 0.174 58.373 58.200 -0.002 0.000 0.849 5 S CB 1.701 64.899 63.200 -0.002 0.000 1.103 5 S HN -0.197 8.112 8.310 -0.003 0.000 0.455 6 S N 3.248 118.946 115.700 -0.003 0.000 2.622 6 S HA 0.343 4.810 4.470 -0.005 0.000 0.283 6 S C -1.110 173.487 174.600 -0.004 0.000 1.197 6 S CA 0.277 58.474 58.200 -0.004 0.000 1.146 6 S CB 0.299 63.497 63.200 -0.003 0.000 1.007 6 S HN 0.363 8.671 8.310 -0.003 0.000 0.478 7 G N 2.304 111.101 108.800 -0.006 0.000 2.358 7 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.301 7 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.301 7 G C -2.295 172.600 174.900 -0.009 0.000 1.539 7 G CA -0.243 44.853 45.100 -0.007 0.000 0.893 7 G HN -0.166 8.120 8.290 -0.007 0.000 0.636 8 Q N 0.075 119.869 119.800 -0.010 0.000 2.322 8 Q HA 0.155 4.486 4.340 -0.014 0.000 0.265 8 Q C -0.580 175.412 176.000 -0.014 0.000 0.985 8 Q CA -0.284 55.511 55.803 -0.013 0.000 0.849 8 Q CB 1.415 30.145 28.738 -0.013 0.000 1.274 8 Q HN 0.111 8.376 8.270 -0.009 0.000 0.449 9 E N 4.042 124.232 120.200 -0.017 0.000 2.173 9 E HA 0.168 4.508 4.350 -0.016 0.000 0.249 9 E C -1.000 175.585 176.600 -0.025 0.000 0.923 9 E CA -0.253 56.136 56.400 -0.019 0.000 0.754 9 E CB 0.301 29.990 29.700 -0.018 0.000 1.177 9 E HN 0.276 8.625 8.360 -0.020 0.000 0.430 10 R N 2.802 123.288 120.500 -0.023 0.000 2.607 10 R HA 0.307 4.628 4.340 -0.032 0.000 0.278 10 R C -1.399 174.887 176.300 -0.023 0.000 1.637 10 R CA -0.177 55.908 56.100 -0.026 0.000 1.325 10 R CB -0.304 29.982 30.300 -0.023 0.000 1.211 10 R HN 0.433 8.692 8.270 -0.019 0.000 0.565 11 L N 2.354 123.561 121.223 -0.027 0.000 2.375 11 L HA 0.365 4.693 4.340 -0.020 0.000 0.268 11 L C 1.214 178.067 176.870 -0.028 0.000 1.058 11 L CA -0.037 54.788 54.840 -0.025 0.000 0.803 11 L CB 1.221 43.265 42.059 -0.025 0.000 1.212 11 L HN -0.324 7.887 8.230 -0.032 0.000 0.451 12 K N 0.354 120.739 120.400 -0.024 0.000 2.225 12 K HA 0.081 4.385 4.320 -0.027 0.000 0.204 12 K C 0.253 176.833 176.600 -0.032 0.000 1.047 12 K CA 0.752 57.024 56.287 -0.025 0.000 0.970 12 K CB 0.595 33.085 32.500 -0.016 0.000 0.939 12 K HN 0.102 8.340 8.250 -0.021 0.000 0.472 13 I N 0.092 120.645 120.570 -0.028 0.000 2.377 13 I HA 0.058 4.202 4.170 -0.044 0.000 0.293 13 I C -0.179 175.916 176.117 -0.037 0.000 0.987 13 I CA -0.107 61.173 61.300 -0.033 0.000 1.185 13 I CB 1.494 39.480 38.000 -0.022 0.000 1.341 13 I HN -0.233 7.964 8.210 -0.022 0.000 0.455 14 T N 6.847 121.370 114.554 -0.052 0.000 3.330 14 T HA 0.040 4.370 4.350 -0.033 0.000 0.240 14 T C -0.759 173.914 174.700 -0.045 0.000 0.988 14 T CA 0.542 62.612 62.100 -0.049 0.000 1.253 14 T CB 0.582 69.409 68.868 -0.068 0.000 1.163 14 T HN 0.526 8.726 8.240 -0.067 0.000 0.382 15 A N 0.906 123.683 122.820 -0.072 0.000 1.657 15 A HA 0.165 4.468 4.320 -0.028 0.000 0.202 15 A C -1.598 175.944 177.584 -0.071 0.000 1.712 15 A CA 0.459 52.463 52.037 -0.055 0.000 1.203 15 A CB 0.389 19.362 19.000 -0.045 0.000 1.093 15 A HN 0.113 8.199 8.150 -0.106 0.000 0.507 16 L N -1.529 119.613 121.223 -0.135 0.000 2.330 16 L HA 0.423 4.708 4.340 -0.093 0.000 0.271 16 L C -2.301 174.434 176.870 -0.225 0.000 1.013 16 L CA -2.274 52.474 54.840 -0.153 0.000 0.816 16 L CB 1.735 43.708 42.059 -0.143 0.000 1.287 16 L HN -0.185 7.928 8.230 -0.194 0.000 0.435 17 P HA 0.090 4.396 4.420 -0.190 0.000 0.281 17 P C -1.241 175.682 177.300 -0.628 0.000 1.252 17 P CA -0.809 62.118 63.100 -0.288 0.000 0.778 17 P CB 0.641 32.290 31.700 -0.086 0.000 0.895 18 L N 2.743 123.744 121.223 -0.371 0.000 2.397 18 L HA -0.095 4.103 4.340 -0.460 -0.134 0.271 18 L C -0.696 176.045 176.870 -0.215 0.000 1.148 18 L CA 0.719 55.350 54.840 -0.349 0.000 0.825 18 L CB 0.854 42.812 42.059 -0.168 0.000 1.117 18 L HN 0.134 8.238 8.230 -0.210 0.000 0.456 19 Y N 3.176 123.375 120.300 -0.168 0.000 2.736 19 Y HA 0.181 4.629 4.550 -0.169 0.000 0.272 19 Y C -0.806 174.809 175.900 -0.474 0.000 1.118 19 Y CA -0.063 57.864 58.100 -0.289 0.000 1.248 19 Y CB 2.537 40.785 38.460 -0.354 0.000 1.437 19 Y HN 0.293 8.425 8.280 -0.246 0.000 0.481 20 F N -3.372 116.219 119.950 -0.598 0.000 2.662 20 F HA 0.244 4.450 4.527 -0.536 0.000 0.312 20 F C -2.509 172.980 175.800 -0.518 0.000 1.113 20 F CA -2.196 55.349 58.000 -0.759 0.000 0.951 20 F CB 3.072 41.197 39.000 -1.459 0.000 1.344 20 F HN -0.855 7.302 8.300 -0.237 0.000 0.462 21 E N 1.121 120.629 120.200 -1.153 0.000 2.363 21 E HA 0.205 4.087 4.350 -0.867 -0.053 0.281 21 E C -2.173 173.747 176.600 -1.133 0.000 0.953 21 E CA -0.871 54.946 56.400 -0.972 0.000 0.778 21 E CB 3.053 32.511 29.700 -0.402 0.000 1.220 21 E HN 0.138 7.486 8.360 -1.686 0.000 0.431 22 G N 0.500 108.637 108.800 -1.105 0.000 2.402 22 G HA2 -0.031 3.800 3.960 -0.214 0.000 0.301 22 G HA3 -0.031 3.783 3.960 -0.243 0.000 0.301 22 G C -2.185 172.595 174.900 -0.201 0.000 1.615 22 G CA 0.656 45.470 45.100 -0.477 0.000 0.889 22 G HN -0.233 7.242 8.290 -1.359 0.000 0.647 23 F N 1.634 121.696 119.950 0.188 0.000 2.519 23 F HA -0.115 4.456 4.527 0.074 0.000 0.381 23 F C -0.503 175.291 175.800 -0.010 0.000 1.076 23 F CA 1.208 59.281 58.000 0.123 0.000 1.095 23 F CB -0.750 38.427 39.000 0.295 0.000 1.046 23 F HN 0.390 8.844 8.300 0.258 0.000 0.559 24 L N 4.291 125.519 121.223 0.009 0.000 2.334 24 L HA 0.378 4.633 4.340 -0.142 0.000 0.272 24 L C -2.190 174.574 176.870 -0.178 0.000 1.020 24 L CA -1.277 53.440 54.840 -0.205 0.000 0.812 24 L CB 4.257 45.947 42.059 -0.614 0.000 1.264 24 L HN -0.399 7.825 8.230 -0.009 0.000 0.439 25 L N 3.334 124.452 121.223 -0.175 0.000 2.296 25 L HA 0.758 5.292 4.340 -0.051 -0.224 0.286 25 L C -1.004 175.810 176.870 -0.093 0.000 1.023 25 L CA -1.129 53.659 54.840 -0.087 0.000 0.812 25 L CB 1.861 43.868 42.059 -0.087 0.000 1.223 25 L HN 0.546 8.646 8.230 -0.218 0.000 0.421 26 I N 2.746 123.197 120.570 -0.199 0.000 2.498 26 I HA 0.375 4.357 4.170 -0.312 0.000 0.301 26 I C -1.413 174.344 176.117 -0.600 0.000 0.984 26 I CA -3.248 57.799 61.300 -0.420 0.000 1.204 26 I CB 1.189 38.747 38.000 -0.736 0.000 1.362 26 I HN 0.544 8.649 8.210 -0.175 0.000 0.471 27 K N 5.015 125.008 120.400 -0.678 0.000 2.553 27 K HA 0.305 3.906 4.320 -1.199 0.000 0.250 27 K C -2.780 173.507 176.600 -0.521 0.000 0.953 27 K CA -0.063 55.691 56.287 -0.889 0.000 0.800 27 K CB 3.076 34.767 32.500 -1.349 0.000 1.243 27 K HN 0.556 8.531 8.250 -0.458 0.000 0.435 28 R N 2.697 123.039 120.500 -0.263 0.000 2.668 28 R HA 0.278 4.593 4.340 -0.041 0.000 0.272 28 R C -1.275 175.134 176.300 0.181 0.000 1.019 28 R CA -1.789 54.358 56.100 0.078 0.000 0.894 28 R CB 3.811 34.245 30.300 0.224 0.000 1.228 28 R HN 0.381 8.543 8.270 -0.181 0.000 0.460 29 S N 2.325 118.065 115.700 0.067 0.000 3.225 29 S HA -0.299 4.181 4.470 0.016 0.000 0.378 29 S C 0.697 175.322 174.600 0.042 0.000 1.190 29 S CA 2.641 60.864 58.200 0.037 0.000 1.104 29 S CB -0.204 63.005 63.200 0.016 0.000 0.795 29 S HN 0.650 8.981 8.310 0.036 0.000 0.517 30 G N 7.027 115.842 108.800 0.025 0.000 2.612 30 G HA2 -0.336 3.606 3.960 -0.029 0.000 0.200 30 G HA3 -0.336 3.586 3.960 -0.063 0.000 0.200 30 G C 0.189 175.070 174.900 -0.032 0.000 1.053 30 G CA -0.260 44.825 45.100 -0.026 0.000 0.707 30 G HN 0.006 8.311 8.290 0.024 0.000 0.497 31 Y N 1.747 122.006 120.300 -0.068 0.000 2.053 31 Y HA -0.445 4.080 4.550 -0.042 0.000 0.277 31 Y C 1.957 177.815 175.900 -0.070 0.000 1.159 31 Y CA 4.184 62.241 58.100 -0.071 0.000 1.125 31 Y CB 0.384 38.773 38.460 -0.119 0.000 0.969 31 Y HN 0.222 8.481 8.280 0.236 0.163 0.492 32 R N -6.863 113.687 120.500 0.085 0.000 2.147 32 R HA -0.409 3.927 4.340 -0.006 0.000 0.158 32 R C -1.615 174.687 176.300 0.003 0.000 0.870 32 R CA 2.210 58.322 56.100 0.019 0.000 1.862 32 R CB -0.930 29.382 30.300 0.019 0.000 0.805 32 R HN 0.517 8.833 8.270 0.075 0.000 0.659 33 E N -0.306 119.923 120.200 0.049 0.000 2.216 33 E HA 0.215 4.592 4.350 0.046 0.000 0.260 33 E C -1.399 175.246 176.600 0.075 0.000 0.880 33 E CA -1.696 54.740 56.400 0.060 0.000 0.765 33 E CB 1.766 31.512 29.700 0.076 0.000 1.174 33 E HN -0.560 7.769 8.360 0.111 0.098 0.417 34 Y N 3.556 123.838 120.300 -0.029 0.000 3.032 34 Y HA -0.377 4.214 4.550 -0.220 -0.173 0.344 34 Y C 0.997 176.869 175.900 -0.047 0.000 1.273 34 Y CA 1.954 59.989 58.100 -0.108 0.000 1.588 34 Y CB 0.109 38.505 38.460 -0.107 0.000 1.209 34 Y HN 0.258 8.629 8.280 0.152 0.000 0.597 35 E N 3.316 123.542 120.200 0.044 0.000 2.313 35 E HA 0.135 4.589 4.350 0.174 0.000 0.272 35 E C -1.305 175.374 176.600 0.132 0.000 1.038 35 E CA -1.182 55.315 56.400 0.162 0.000 0.863 35 E CB 2.084 32.025 29.700 0.402 0.000 1.060 35 E HN 0.830 8.951 8.360 -0.211 0.112 0.402 36 H N 3.720 122.725 119.070 -0.109 0.000 2.467 36 H HA 0.303 4.829 4.556 -0.049 0.000 0.326 36 H C -0.994 174.110 175.328 -0.373 0.000 1.094 36 H CA -0.066 55.877 56.048 -0.176 0.000 1.253 36 H CB 1.658 31.279 29.762 -0.235 0.000 1.439 36 H HN 0.198 8.459 8.280 -0.032 0.000 0.479 37 Y N 3.121 123.258 120.300 -0.272 0.000 2.573 37 Y HA 0.079 4.761 4.550 0.157 -0.038 0.328 37 Y C -1.609 174.411 175.900 0.199 0.000 1.170 37 Y CA -0.439 57.681 58.100 0.033 0.000 1.078 37 Y CB 3.584 42.068 38.460 0.041 0.000 1.341 37 Y HN -0.346 7.688 8.280 -0.410 0.000 0.459 38 W N 4.825 126.380 121.300 0.425 0.000 2.598 38 W HA 0.003 4.800 4.660 0.228 0.000 0.396 38 W C -1.147 175.622 176.519 0.416 0.000 1.142 38 W CA 0.022 57.566 57.345 0.331 0.000 1.568 38 W CB 0.018 29.624 29.460 0.243 0.000 1.637 38 W HN 0.844 9.412 8.180 0.812 0.099 0.417 39 T N 11.257 125.796 114.554 -0.024 0.000 2.869 39 T HA 0.242 5.030 4.350 0.371 -0.216 0.295 39 T C -1.418 173.207 174.700 -0.126 0.000 0.987 39 T CA 1.217 63.368 62.100 0.085 0.000 1.109 39 T CB 1.095 69.966 68.868 0.006 0.000 0.932 39 T HN -0.082 8.120 8.240 -0.064 0.000 0.518 40 E N 4.779 125.057 120.200 0.129 0.000 2.234 40 E HA 0.439 4.722 4.350 -0.111 0.000 0.266 40 E C -2.082 174.659 176.600 0.236 0.000 0.877 40 E CA -1.895 54.551 56.400 0.077 0.000 0.758 40 E CB 3.833 33.587 29.700 0.090 0.000 1.170 40 E HN 1.047 9.430 8.360 0.247 0.125 0.415 41 L N 4.600 125.921 121.223 0.164 0.000 2.260 41 L HA 0.152 4.671 4.340 0.298 0.000 0.289 41 L C -2.209 174.636 176.870 -0.043 0.000 1.057 41 L CA -0.371 54.573 54.840 0.174 0.000 0.811 41 L CB 1.021 43.150 42.059 0.116 0.000 1.184 41 L HN 0.252 8.476 8.230 -0.011 0.000 0.429 42 R N 3.819 124.318 120.500 -0.002 0.000 2.538 42 R HA 0.682 4.749 4.340 -0.735 -0.168 0.292 42 R C 0.541 176.778 176.300 -0.105 0.000 1.008 42 R CA -1.744 54.193 56.100 -0.273 0.000 0.896 42 R CB 3.494 33.670 30.300 -0.206 0.000 1.187 42 R HN -0.433 7.936 8.270 0.164 0.000 0.440 43 G N 6.941 115.574 108.800 -0.278 0.000 3.284 43 G HA2 -0.432 3.789 3.960 0.435 0.000 0.351 43 G HA3 -0.432 3.588 3.960 0.099 0.000 0.351 43 G C -0.696 174.382 174.900 0.296 0.000 1.232 43 G CA 2.259 47.478 45.100 0.199 0.000 1.001 43 G HN 0.320 7.921 8.290 -1.149 0.000 0.639 44 T N -1.539 113.107 114.554 0.154 0.000 3.488 44 T HA 0.040 4.476 4.350 0.144 0.000 0.312 44 T C -1.311 173.407 174.700 0.029 0.000 0.931 44 T CA -0.546 61.618 62.100 0.108 0.000 0.982 44 T CB 1.585 70.501 68.868 0.079 0.000 1.198 44 T HN -0.264 8.045 8.240 0.116 0.000 0.545 45 T N 4.807 119.368 114.554 0.012 0.000 2.812 45 T HA 0.408 4.622 4.350 -0.227 0.000 0.282 45 T C -1.940 172.599 174.700 -0.268 0.000 0.990 45 T CA -0.003 61.973 62.100 -0.206 0.000 0.960 45 T CB 2.753 71.428 68.868 -0.323 0.000 0.948 45 T HN 0.406 8.601 8.240 0.098 0.105 0.438 46 L N 6.770 127.759 121.223 -0.391 0.000 2.313 46 L HA 0.117 4.564 4.340 -0.050 -0.137 0.282 46 L C -1.097 175.198 176.870 -0.958 0.000 1.092 46 L CA -0.166 54.447 54.840 -0.378 0.000 0.831 46 L CB 0.714 42.658 42.059 -0.192 0.000 1.159 46 L HN 0.677 8.681 8.230 -0.377 0.000 0.442 47 F N 3.789 123.407 119.950 -0.554 0.000 2.426 47 F HA 0.218 4.110 4.527 -1.059 0.000 0.348 47 F C -0.897 174.663 175.800 -0.400 0.000 1.124 47 F CA -1.122 56.462 58.000 -0.693 0.000 1.008 47 F CB 1.480 40.260 39.000 -0.367 0.000 1.139 47 F HN 0.824 9.186 8.300 0.103 0.000 0.452 48 F N 1.926 121.777 119.950 -0.165 0.000 2.410 48 F HA 0.273 4.953 4.527 0.069 -0.112 0.349 48 F C -0.983 174.776 175.800 -0.068 0.000 1.117 48 F CA -2.604 55.359 58.000 -0.060 0.000 1.104 48 F CB 0.047 38.938 39.000 -0.182 0.000 1.122 48 F HN 1.038 8.768 8.300 -0.763 0.111 0.483 49 Y N 2.367 122.980 120.300 0.523 0.000 2.686 49 Y HA 0.264 5.086 4.550 0.455 0.000 0.330 49 Y C 0.616 176.886 175.900 0.616 0.000 1.082 49 Y CA -0.759 57.659 58.100 0.530 0.000 1.158 49 Y CB 4.071 42.876 38.460 0.576 0.000 1.333 49 Y HN 0.603 9.169 8.280 0.742 0.159 0.519 50 T N -3.919 111.037 114.554 0.670 0.000 2.999 50 T HA -0.009 4.659 4.350 0.530 0.000 0.247 50 T C -1.022 173.905 174.700 0.378 0.000 1.012 50 T CA 0.198 62.598 62.100 0.500 0.000 1.048 50 T CB 1.213 70.313 68.868 0.386 0.000 1.020 50 T HN 0.349 8.969 8.240 0.634 0.000 0.478 51 D N -1.124 119.461 120.400 0.308 0.000 2.648 51 D HA 0.166 4.849 4.640 0.071 0.000 0.244 51 D C -0.565 175.696 176.300 -0.067 0.000 1.244 51 D CA -0.502 53.554 54.000 0.093 0.000 0.772 51 D CB 3.435 44.279 40.800 0.073 0.000 1.379 51 D HN -0.833 7.765 8.370 0.379 0.000 0.428 52 K N -0.544 119.673 120.400 -0.305 0.000 2.152 52 K HA -0.342 3.703 4.320 -0.459 0.000 0.206 52 K C 0.463 176.955 176.600 -0.179 0.000 1.048 52 K CA 2.679 58.745 56.287 -0.369 0.000 0.933 52 K CB -0.065 32.165 32.500 -0.450 0.000 0.721 52 K HN 0.290 8.330 8.250 -0.350 0.000 0.447 53 K N -1.537 118.803 120.400 -0.101 0.000 2.032 53 K HA -0.211 4.073 4.320 -0.060 0.000 0.209 53 K C 0.982 177.580 176.600 -0.003 0.000 1.048 53 K CA 1.502 57.762 56.287 -0.045 0.000 0.927 53 K CB -0.481 32.007 32.500 -0.020 0.000 0.712 53 K HN -0.165 8.017 8.250 -0.096 0.010 0.441 54 S N -0.602 115.130 115.700 0.053 0.000 2.593 54 S HA -0.164 4.374 4.470 0.113 0.000 0.300 54 S C 0.116 174.796 174.600 0.135 0.000 1.267 54 S CA 1.232 59.517 58.200 0.141 0.000 1.065 54 S CB 0.558 63.925 63.200 0.279 0.000 0.807 54 S HN -0.676 7.591 8.310 0.060 0.079 0.499 55 I N 1.015 121.674 120.570 0.147 0.000 2.927 55 I HA -0.074 4.145 4.170 0.081 0.000 0.268 55 I C -0.063 176.239 176.117 0.309 0.000 1.153 55 I CA 0.470 61.857 61.300 0.145 0.000 1.459 55 I CB 0.603 38.644 38.000 0.068 0.000 1.149 55 I HN -0.111 8.174 8.210 0.124 0.000 0.443 56 I N 0.322 121.021 120.570 0.214 0.000 2.297 56 I HA -0.069 4.129 4.170 0.048 0.000 0.291 56 I C -1.034 175.091 176.117 0.012 0.000 1.033 56 I CA -1.208 60.117 61.300 0.043 0.000 1.253 56 I CB -1.492 36.441 38.000 -0.112 0.000 1.396 56 I HN -0.693 7.607 8.210 0.150 0.000 0.476 57 Y N 5.442 125.696 120.300 -0.077 0.000 2.721 57 Y HA -0.139 3.881 4.550 -0.901 -0.010 0.329 57 Y C 0.008 175.783 175.900 -0.209 0.000 1.211 57 Y CA -0.792 56.904 58.100 -0.674 0.000 1.512 57 Y CB 0.048 37.925 38.460 -0.971 0.000 1.249 57 Y HN -0.082 8.204 8.280 0.009 0.000 0.549 58 V N 3.195 123.119 119.914 0.016 0.000 2.453 58 V HA -0.363 3.761 4.120 0.008 0.000 0.252 58 V C -0.338 175.778 176.094 0.037 0.000 1.068 58 V CA 2.345 64.665 62.300 0.034 0.000 1.070 58 V CB 0.679 32.566 31.823 0.108 0.000 0.664 58 V HN 0.167 8.412 8.190 0.091 0.000 0.461 59 D N -5.469 115.022 120.400 0.153 0.000 2.683 59 D HA 0.180 4.963 4.640 0.239 0.000 0.246 59 D C -2.479 173.783 176.300 -0.063 0.000 1.238 59 D CA -0.665 53.442 54.000 0.178 0.000 0.759 59 D CB 2.889 43.751 40.800 0.102 0.000 1.349 59 D HN -0.481 7.965 8.370 0.146 0.012 0.426 60 K N -1.282 118.891 120.400 -0.378 0.000 2.482 60 K HA 0.714 4.161 4.320 -1.591 -0.082 0.257 60 K C -2.574 173.544 176.600 -0.804 0.000 0.969 60 K CA -1.393 54.240 56.287 -1.090 0.000 0.842 60 K CB 3.765 35.286 32.500 -1.631 0.000 1.359 60 K HN -0.108 8.047 8.250 -0.157 0.000 0.441 61 L N -1.163 119.479 121.223 -0.968 0.000 2.305 61 L HA 0.494 4.675 4.340 -0.266 0.000 0.261 61 L C -1.980 174.651 176.870 -0.397 0.000 1.100 61 L CA -1.327 53.246 54.840 -0.445 0.000 1.073 61 L CB 3.338 45.309 42.059 -0.147 0.000 1.656 61 L HN 1.020 8.337 8.230 -1.299 0.133 0.536 62 D N -2.717 117.560 120.400 -0.205 0.000 2.871 62 D HA 0.326 4.846 4.640 -0.201 0.000 0.209 62 D C -1.192 175.068 176.300 -0.066 0.000 1.292 62 D CA 0.029 53.936 54.000 -0.155 0.000 0.869 62 D CB 1.767 42.488 40.800 -0.132 0.000 1.663 62 D HN -0.084 8.216 8.370 -0.116 0.000 0.557 63 I N 0.700 121.246 120.570 -0.040 0.000 3.007 63 I HA 0.382 4.551 4.170 -0.002 0.000 0.333 63 I C -1.521 174.599 176.117 0.005 0.000 1.489 63 I CA -1.088 60.211 61.300 -0.001 0.000 0.906 63 I CB -0.107 37.909 38.000 0.027 0.000 1.702 63 I HN -0.230 7.951 8.210 -0.048 0.000 0.548 64 V N 0.691 120.602 119.914 -0.006 0.000 2.725 64 V HA -0.076 4.053 4.120 0.015 0.000 0.247 64 V C 0.097 176.192 176.094 0.002 0.000 1.058 64 V CA 1.538 63.841 62.300 0.004 0.000 1.080 64 V CB 0.773 32.596 31.823 -0.000 0.000 0.713 64 V HN -0.503 7.674 8.190 -0.021 0.000 0.465 65 D N -2.041 118.357 120.400 -0.003 0.000 2.358 65 D HA 0.039 4.678 4.640 -0.000 0.000 0.224 65 D C -0.606 175.695 176.300 0.001 0.000 1.123 65 D CA -0.450 53.549 54.000 -0.002 0.000 0.833 65 D CB -0.624 40.174 40.800 -0.004 0.000 0.946 65 D HN 0.026 8.391 8.370 -0.008 0.000 0.505 66 L N -0.134 121.090 121.223 0.002 0.000 2.653 66 L HA -0.343 4.119 4.340 0.007 -0.118 0.288 66 L C 0.573 177.444 176.870 0.002 0.000 1.243 66 L CA 1.052 55.894 54.840 0.004 0.000 0.906 66 L CB 0.336 42.398 42.059 0.004 0.000 1.154 66 L HN -0.830 7.212 8.230 0.003 0.190 0.498 67 T N 6.328 120.885 114.554 0.004 0.000 3.035 67 T HA 0.060 4.411 4.350 0.001 0.000 0.259 67 T C 0.108 174.809 174.700 0.002 0.000 1.078 67 T CA 2.230 64.332 62.100 0.003 0.000 1.132 67 T CB 0.899 69.771 68.868 0.006 0.000 0.900 67 T HN 0.884 8.999 8.240 0.008 0.130 0.480 68 C N -3.165 116.136 119.300 0.002 0.000 3.010 68 C HA -0.018 4.435 4.460 -0.011 0.000 0.312 68 C C -2.454 172.536 174.990 0.000 0.000 1.329 68 C CA 0.047 59.064 59.018 -0.002 0.000 1.214 68 C CB 2.154 29.895 27.740 0.002 0.000 1.367 68 C HN -0.678 7.555 8.230 0.005 0.000 0.434 69 L N 0.583 121.803 121.223 -0.005 0.000 2.409 69 L HA 0.934 5.467 4.340 0.028 -0.177 0.272 69 L C -1.286 175.607 176.870 0.037 0.000 0.980 69 L CA -0.731 54.109 54.840 0.001 0.000 0.826 69 L CB 2.763 44.772 42.059 -0.084 0.000 1.268 69 L HN 0.041 8.266 8.230 -0.009 0.000 0.407 70 T N 3.436 118.041 114.554 0.085 0.000 2.952 70 T HA 0.322 4.711 4.350 0.066 0.000 0.286 70 T C -1.808 172.979 174.700 0.145 0.000 1.024 70 T CA -1.673 60.481 62.100 0.091 0.000 1.029 70 T CB 2.142 71.055 68.868 0.074 0.000 1.094 70 T HN 0.338 8.644 8.240 0.110 0.000 0.515 71 E N -0.048 120.219 120.200 0.112 0.000 2.288 71 E HA 0.389 5.003 4.350 0.178 -0.157 0.268 71 E C -0.819 175.828 176.600 0.079 0.000 0.885 71 E CA -1.170 55.303 56.400 0.122 0.000 0.767 71 E CB 3.275 33.040 29.700 0.108 0.000 1.220 71 E HN 0.031 8.439 8.360 0.080 0.000 0.427 72 Q N 4.082 123.922 119.800 0.066 0.000 2.341 72 Q HA 0.269 4.634 4.340 0.042 0.000 0.268 72 Q C -0.217 175.802 176.000 0.030 0.000 1.013 72 Q CA -0.615 55.214 55.803 0.042 0.000 0.798 72 Q CB 1.073 29.833 28.738 0.036 0.000 1.253 72 Q HN 0.286 8.598 8.270 0.070 0.000 0.457 73 N N 3.706 122.422 118.700 0.027 0.000 2.011 73 N HA -0.254 4.500 4.740 0.024 0.000 0.199 73 N C -0.293 175.225 175.510 0.014 0.000 1.047 73 N CA 1.433 54.496 53.050 0.021 0.000 0.863 73 N CB 0.163 38.661 38.487 0.018 0.000 1.056 73 N HN 0.541 8.938 8.380 0.028 0.000 0.427 74 S N -1.920 113.788 115.700 0.013 0.000 3.310 74 S HA -0.151 4.326 4.470 0.011 0.000 0.431 74 S C -0.986 173.617 174.600 0.005 0.000 0.807 74 S CA 0.135 58.340 58.200 0.009 0.000 1.358 74 S CB 0.400 63.602 63.200 0.004 0.000 1.027 74 S HN 0.023 8.343 8.310 0.016 0.000 0.666 75 T N -0.062 114.496 114.554 0.006 0.000 2.855 75 T HA 0.081 4.434 4.350 0.005 0.000 0.290 75 T C -0.524 174.177 174.700 0.003 0.000 0.941 75 T CA 0.483 62.586 62.100 0.005 0.000 1.030 75 T CB -0.000 68.872 68.868 0.006 0.000 0.935 75 T HN 0.197 8.441 8.240 0.008 0.000 0.564 76 E N 4.504 124.704 120.200 -0.000 0.000 2.476 76 E HA -0.043 4.307 4.350 -0.001 0.000 0.267 76 E C -0.728 175.868 176.600 -0.006 0.000 1.111 76 E CA 0.513 56.911 56.400 -0.003 0.000 1.903 76 E CB 0.989 30.687 29.700 -0.004 0.000 3.037 76 E HN 0.336 8.695 8.360 -0.001 0.000 1.041 77 K N 0.142 120.536 120.400 -0.010 0.000 2.378 77 K HA 0.191 4.506 4.320 -0.008 0.000 0.252 77 K C -1.117 175.477 176.600 -0.011 0.000 0.931 77 K CA -0.728 55.551 56.287 -0.013 0.000 0.794 77 K CB 1.563 34.049 32.500 -0.023 0.000 1.181 77 K HN 0.020 8.262 8.250 -0.013 0.000 0.425 78 N N 4.667 123.365 118.700 -0.004 0.000 2.671 78 N HA -0.026 4.716 4.740 0.004 0.000 0.274 78 N C -1.192 174.320 175.510 0.003 0.000 1.188 78 N CA 0.587 53.639 53.050 0.003 0.000 1.065 78 N CB -0.402 38.090 38.487 0.009 0.000 1.415 78 N HN 0.316 8.695 8.380 -0.001 0.000 0.511 79 C N -0.193 119.102 119.300 -0.008 0.000 3.213 79 C HA 0.356 4.820 4.460 0.007 0.000 0.319 79 C C -1.830 173.152 174.990 -0.013 0.000 1.386 79 C CA -1.768 57.241 59.018 -0.015 0.000 1.494 79 C CB 4.092 31.800 27.740 -0.052 0.000 1.905 79 C HN -0.286 7.919 8.230 -0.013 0.017 0.456 80 A N 1.244 124.055 122.820 -0.015 0.000 2.249 80 A HA 0.263 4.610 4.320 0.045 0.000 0.314 80 A C -1.831 175.634 177.584 -0.198 0.000 1.290 80 A CA -0.887 51.152 52.037 0.004 0.000 0.893 80 A CB 0.778 19.866 19.000 0.147 0.000 1.165 80 A HN 0.571 8.713 8.150 -0.013 0.000 0.530 81 K N 4.871 125.171 120.400 -0.166 0.000 2.579 81 K HA 0.582 4.556 4.320 -0.577 0.000 0.250 81 K C -1.591 174.929 176.600 -0.135 0.000 0.952 81 K CA -1.035 55.075 56.287 -0.295 0.000 0.857 81 K CB 2.371 34.781 32.500 -0.151 0.000 1.123 81 K HN 0.278 8.510 8.250 -0.029 0.000 0.433 82 F N 1.323 121.300 119.950 0.046 0.000 2.613 82 F HA 0.848 5.508 4.527 0.041 -0.108 0.314 82 F C -1.698 174.130 175.800 0.047 0.000 1.075 82 F CA -3.166 54.861 58.000 0.046 0.000 0.945 82 F CB 2.705 41.734 39.000 0.048 0.000 1.310 82 F HN -0.182 7.402 8.300 -1.193 0.000 0.467 83 T N 2.544 117.281 114.554 0.305 0.000 2.794 83 T HA 0.308 4.880 4.350 0.192 -0.107 0.280 83 T C -0.753 174.057 174.700 0.184 0.000 0.987 83 T CA -0.140 62.080 62.100 0.199 0.000 0.993 83 T CB 1.961 70.892 68.868 0.106 0.000 0.939 83 T HN -0.032 8.363 8.240 0.258 0.000 0.449 84 L N 7.333 128.649 121.223 0.156 0.000 2.342 84 L HA 0.100 4.493 4.340 0.088 0.000 0.285 84 L C -0.941 175.966 176.870 0.061 0.000 1.095 84 L CA -0.482 54.419 54.840 0.102 0.000 0.843 84 L CB -1.663 40.457 42.059 0.102 0.000 1.201 84 L HN 1.043 9.263 8.230 0.149 0.100 0.445 85 V N 7.122 127.063 119.914 0.046 0.000 2.427 85 V HA 0.102 4.241 4.120 0.032 0.000 0.268 85 V C -1.506 174.601 176.094 0.021 0.000 1.046 85 V CA 0.393 62.712 62.300 0.031 0.000 0.970 85 V CB -0.539 31.300 31.823 0.027 0.000 1.001 85 V HN 0.185 8.401 8.190 0.044 0.000 0.476 86 L N 7.904 129.138 121.223 0.018 0.000 2.323 86 L HA 0.568 4.914 4.340 0.010 0.000 0.265 86 L C -1.624 175.251 176.870 0.008 0.000 1.012 86 L CA -3.173 51.674 54.840 0.012 0.000 0.820 86 L CB 1.026 43.091 42.059 0.010 0.000 1.334 86 L HN 0.204 8.446 8.230 0.020 0.000 0.427 87 P HA 0.069 4.492 4.420 0.004 0.000 0.245 87 P C -0.960 176.341 177.300 0.003 0.000 1.212 87 P CA 0.758 63.860 63.100 0.003 0.000 0.774 87 P CB 0.355 32.056 31.700 0.002 0.000 0.999 88 K N -2.181 118.221 120.400 0.003 0.000 2.309 88 K HA 0.038 4.359 4.320 0.002 0.000 0.210 88 K C -0.600 176.003 176.600 0.005 0.000 1.114 88 K CA 0.414 56.703 56.287 0.002 0.000 0.912 88 K CB 1.430 33.930 32.500 -0.001 0.000 1.198 88 K HN -0.136 8.031 8.250 0.004 0.085 0.471 89 E N -2.348 117.857 120.200 0.008 0.000 2.390 89 E HA 0.033 4.389 4.350 0.011 0.000 0.280 89 E C -2.531 174.079 176.600 0.017 0.000 0.992 89 E CA -0.949 55.458 56.400 0.012 0.000 0.790 89 E CB 2.194 31.901 29.700 0.013 0.000 1.248 89 E HN -0.453 7.912 8.360 0.008 0.000 0.447 90 E N 1.101 121.312 120.200 0.018 0.000 2.319 90 E HA 0.321 4.864 4.350 0.027 -0.177 0.268 90 E C -1.122 175.491 176.600 0.022 0.000 1.050 90 E CA -0.671 55.742 56.400 0.023 0.000 0.878 90 E CB 1.445 31.158 29.700 0.023 0.000 1.066 90 E HN 0.074 8.443 8.360 0.015 0.000 0.406 91 V N 0.176 120.106 119.914 0.027 0.000 2.888 91 V HA 0.189 4.304 4.120 -0.008 0.000 0.309 91 V C -1.784 174.316 176.094 0.010 0.000 1.114 91 V CA -1.627 60.679 62.300 0.010 0.000 0.940 91 V CB 4.058 35.894 31.823 0.022 0.000 1.021 91 V HN -0.003 8.211 8.190 0.041 0.000 0.426 92 Q N 2.914 122.680 119.800 -0.056 0.000 2.230 92 Q HA 0.302 4.659 4.340 0.028 0.000 0.248 92 Q C -1.435 174.560 176.000 -0.008 0.000 0.915 92 Q CA -0.502 55.276 55.803 -0.043 0.000 0.900 92 Q CB 2.169 30.807 28.738 -0.167 0.000 1.229 92 Q HN 0.845 8.949 8.270 -0.116 0.096 0.439 93 L N 0.354 121.611 121.223 0.057 0.000 2.393 93 L HA 0.788 5.275 4.340 -0.001 -0.147 0.260 93 L C -1.909 174.805 176.870 -0.260 0.000 1.002 93 L CA -0.639 54.181 54.840 -0.033 0.000 0.818 93 L CB 4.832 46.944 42.059 0.089 0.000 1.369 93 L HN -0.171 8.081 8.230 0.037 0.000 0.412 94 K N -0.462 119.734 120.400 -0.340 0.000 2.556 94 K HA 0.580 4.525 4.320 -0.625 0.000 0.274 94 K C -1.729 174.650 176.600 -0.368 0.000 0.966 94 K CA -1.763 54.201 56.287 -0.538 0.000 0.865 94 K CB 4.168 36.073 32.500 -0.992 0.000 1.444 94 K HN 0.440 8.539 8.250 -0.252 0.000 0.433 95 T N 1.550 115.946 114.554 -0.264 0.000 2.678 95 T HA 0.435 4.750 4.350 -0.060 0.000 0.260 95 T C -0.512 174.168 174.700 -0.033 0.000 0.932 95 T CA -2.290 59.772 62.100 -0.065 0.000 1.043 95 T CB 2.070 71.002 68.868 0.107 0.000 1.413 95 T HN 0.218 8.284 8.240 -0.291 0.000 0.568 96 E N -0.909 119.339 120.200 0.081 0.000 2.162 96 E HA 0.050 4.416 4.350 0.027 0.000 0.193 96 E C -0.373 176.261 176.600 0.055 0.000 0.953 96 E CA 1.224 57.669 56.400 0.075 0.000 0.849 96 E CB 1.136 30.926 29.700 0.150 0.000 0.810 96 E HN 0.277 8.734 8.360 0.162 0.000 0.470 97 N N -4.479 114.275 118.700 0.090 0.000 2.774 97 N HA 0.195 4.960 4.740 0.041 0.000 0.264 97 N C -0.058 175.506 175.510 0.091 0.000 1.415 97 N CA -0.803 52.292 53.050 0.074 0.000 0.815 97 N CB 2.677 41.215 38.487 0.086 0.000 1.514 97 N HN -0.662 7.800 8.380 0.137 0.000 0.523 98 T N 2.099 116.695 114.554 0.071 0.000 2.759 98 T HA -0.442 3.958 4.350 0.082 0.000 0.269 98 T C 0.973 175.738 174.700 0.109 0.000 1.042 98 T CA 3.594 65.742 62.100 0.080 0.000 1.140 98 T CB 0.202 69.103 68.868 0.055 0.000 0.864 98 T HN 0.642 8.915 8.240 0.055 0.000 0.455 99 E N -0.163 120.101 120.200 0.106 0.000 2.013 99 E HA -0.343 4.052 4.350 0.076 0.000 0.202 99 E C 2.160 178.860 176.600 0.167 0.000 1.018 99 E CA 3.655 60.121 56.400 0.110 0.000 0.834 99 E CB -1.171 28.593 29.700 0.107 0.000 0.770 99 E HN 0.463 8.872 8.360 0.094 0.007 0.459 100 S N 0.308 116.156 115.700 0.248 0.000 2.378 100 S HA -0.405 4.486 4.470 0.434 -0.161 0.229 100 S C 2.372 177.264 174.600 0.486 0.000 1.052 100 S CA 3.726 62.176 58.200 0.417 0.000 1.084 100 S CB -0.374 63.112 63.200 0.476 0.000 0.950 100 S HN -0.079 8.365 8.310 0.224 0.000 0.440 101 G N 0.463 109.494 108.800 0.385 0.000 2.672 101 G HA2 -0.446 3.858 3.960 0.573 0.000 0.218 101 G HA3 -0.446 3.704 3.960 0.317 0.000 0.218 101 G C 0.989 176.129 174.900 0.400 0.000 1.238 101 G CA 2.031 47.393 45.100 0.437 0.000 0.791 101 G HN -0.317 8.142 8.290 0.282 0.000 0.606 102 E N 1.328 121.659 120.200 0.219 0.000 2.208 102 E HA -0.417 3.994 4.350 0.103 0.000 0.202 102 E C 2.521 179.120 176.600 -0.003 0.000 1.014 102 E CA 3.385 59.840 56.400 0.092 0.000 0.819 102 E CB -0.387 29.330 29.700 0.028 0.000 0.735 102 E HN -0.200 8.270 8.360 0.183 0.000 0.469 103 E N 0.430 120.627 120.200 -0.005 0.000 2.007 103 E HA -0.304 3.759 4.350 -0.478 0.000 0.194 103 E C 2.068 178.579 176.600 -0.149 0.000 0.999 103 E CA 3.134 59.363 56.400 -0.285 0.000 0.811 103 E CB -0.023 29.444 29.700 -0.387 0.000 0.762 103 E HN -0.424 7.874 8.360 0.102 0.123 0.450 104 W N -1.249 120.166 121.300 0.192 0.000 2.329 104 W HA -0.416 4.507 4.660 0.440 0.000 0.324 104 W C 2.275 178.847 176.519 0.089 0.000 1.222 104 W CA 3.835 61.370 57.345 0.316 0.000 1.270 104 W CB -0.275 29.459 29.460 0.457 0.000 1.167 104 W HN 0.377 8.879 8.180 0.536 0.000 0.467 105 R N -1.635 118.985 120.500 0.200 0.000 2.162 105 R HA -0.575 3.448 4.340 -0.529 0.000 0.245 105 R C 2.312 178.549 176.300 -0.105 0.000 1.129 105 R CA 3.730 59.709 56.100 -0.202 0.000 0.940 105 R CB -0.394 29.797 30.300 -0.181 0.000 0.875 105 R HN 0.357 8.873 8.270 0.410 0.000 0.437 106 G N -2.090 106.650 108.800 -0.100 0.000 2.480 106 G HA2 -0.293 3.574 3.960 -0.155 0.000 0.216 106 G HA3 -0.293 3.558 3.960 -0.263 -0.049 0.216 106 G C 1.892 176.708 174.900 -0.140 0.000 1.200 106 G CA 1.966 46.961 45.100 -0.176 0.000 0.782 106 G HN 0.023 8.149 8.290 -0.080 0.116 0.554 107 F N 2.545 122.386 119.950 -0.181 0.000 2.120 107 F HA -0.366 4.032 4.527 -0.216 0.000 0.300 107 F C 2.460 178.218 175.800 -0.070 0.000 1.095 107 F CA 2.793 60.686 58.000 -0.179 0.000 1.249 107 F CB -0.370 38.472 39.000 -0.263 0.000 0.995 107 F HN 0.495 8.570 8.300 -0.175 0.120 0.480 108 I N -0.266 120.424 120.570 0.198 0.000 2.133 108 I HA -0.624 3.651 4.170 0.174 0.000 0.238 108 I C 2.201 178.336 176.117 0.031 0.000 1.074 108 I CA 4.569 65.947 61.300 0.129 0.000 1.342 108 I CB 0.042 38.103 38.000 0.100 0.000 1.053 108 I HN 0.780 8.915 8.210 0.205 0.198 0.404 109 L N -1.217 119.987 121.223 -0.031 0.000 2.197 109 L HA -0.384 3.924 4.340 -0.053 0.000 0.215 109 L C 2.769 179.608 176.870 -0.052 0.000 1.095 109 L CA 3.158 57.963 54.840 -0.058 0.000 0.764 109 L CB -0.810 41.196 42.059 -0.089 0.000 0.897 109 L HN 0.514 8.600 8.230 -0.056 0.110 0.436 110 T N -0.297 114.231 114.554 -0.044 0.000 2.894 110 T HA -0.103 4.418 4.350 -0.089 -0.225 0.258 110 T C 0.848 175.525 174.700 -0.039 0.000 1.043 110 T CA 4.710 66.772 62.100 -0.065 0.000 1.141 110 T CB 0.694 69.513 68.868 -0.083 0.000 0.873 110 T HN -0.157 7.911 8.240 -0.020 0.160 0.449 111 V N -5.921 113.997 119.914 0.007 0.000 3.337 111 V HA 0.251 4.559 4.120 0.006 -0.184 0.343 111 V C -1.203 174.914 176.094 0.037 0.000 1.302 111 V CA -0.464 61.856 62.300 0.034 0.000 1.268 111 V CB -1.463 30.424 31.823 0.107 0.000 1.185 111 V HN -0.261 7.848 8.190 0.041 0.106 0.447 112 T N -2.265 112.295 114.554 0.009 0.000 3.434 112 T HA 0.147 4.505 4.350 0.013 0.000 0.279 112 T C 0.767 175.462 174.700 -0.009 0.000 0.955 112 T CA 1.042 63.144 62.100 0.004 0.000 1.048 112 T CB 1.853 70.722 68.868 0.001 0.000 1.186 112 T HN -0.731 7.397 8.240 -0.008 0.107 0.485 113 E N 0.184 120.370 120.200 -0.023 0.000 2.478 113 E HA 0.008 4.346 4.350 -0.021 0.000 0.194 113 E C 0.213 176.796 176.600 -0.028 0.000 1.045 113 E CA 0.723 57.106 56.400 -0.028 0.000 0.868 113 E CB 0.832 30.509 29.700 -0.040 0.000 0.885 113 E HN -0.080 8.142 8.360 -0.029 0.121 0.505 114 L N -4.224 116.982 121.223 -0.029 0.000 4.232 114 L HA -0.421 4.253 4.340 -0.029 -0.351 0.415 114 L C -0.844 176.001 176.870 -0.042 0.000 1.168 114 L CA 1.085 55.908 54.840 -0.028 0.000 0.966 114 L CB -1.837 40.214 42.059 -0.014 0.000 2.052 114 L HN -0.388 7.857 8.230 -0.026 -0.030 0.887 115 S N -2.405 113.257 115.700 -0.062 0.000 3.144 115 S HA 0.263 4.688 4.470 -0.074 0.000 0.325 115 S C -2.246 172.268 174.600 -0.143 0.000 1.161 115 S CA -0.724 57.426 58.200 -0.085 0.000 0.920 115 S CB 2.697 65.857 63.200 -0.067 0.000 1.340 115 S HN -0.654 7.588 8.310 -0.064 0.029 0.681 116 V N 1.234 121.039 119.914 -0.182 0.000 2.623 116 V HA 0.384 4.361 4.120 -0.238 0.000 0.304 116 V C -1.947 174.035 176.094 -0.187 0.000 1.054 116 V CA -3.471 58.674 62.300 -0.259 0.000 0.882 116 V CB 1.772 33.288 31.823 -0.511 0.000 1.002 116 V HN 0.008 8.108 8.190 -0.148 0.000 0.424 117 P HA 0.181 4.540 4.420 -0.102 0.000 0.282 117 P C -1.262 175.966 177.300 -0.120 0.000 1.262 117 P CA -0.585 62.441 63.100 -0.124 0.000 0.773 117 P CB 0.666 32.296 31.700 -0.117 0.000 0.879 118 Q N -0.043 119.706 119.800 -0.086 0.000 2.319 118 Q HA 0.014 4.307 4.340 -0.078 0.000 0.202 118 Q C -0.125 175.843 176.000 -0.054 0.000 0.896 118 Q CA 0.327 56.089 55.803 -0.067 0.000 0.942 118 Q CB 0.541 29.251 28.738 -0.047 0.000 1.083 118 Q HN 0.299 8.526 8.270 -0.073 0.000 0.510 119 N N 0.970 119.637 118.700 -0.056 0.000 3.025 119 N HA 0.218 4.937 4.740 -0.035 0.000 0.315 119 N C -1.764 173.719 175.510 -0.045 0.000 1.511 119 N CA -0.131 52.894 53.050 -0.042 0.000 1.097 119 N CB -0.182 38.285 38.487 -0.033 0.000 1.395 119 N HN -0.001 8.278 8.380 -0.065 0.062 0.511 120 V N -4.462 115.418 119.914 -0.055 0.000 3.184 120 V HA 0.783 5.027 4.120 -0.045 -0.152 0.308 120 V C -0.677 175.389 176.094 -0.046 0.000 1.243 120 V CA -2.527 59.737 62.300 -0.059 0.000 1.058 120 V CB 2.809 34.575 31.823 -0.096 0.000 1.183 120 V HN -0.822 7.281 8.190 -0.058 0.053 0.471 121 S N -1.584 114.088 115.700 -0.046 0.000 2.666 121 S HA 0.145 4.597 4.470 -0.030 0.000 0.239 121 S C -0.285 174.288 174.600 -0.045 0.000 1.031 121 S CA -0.325 57.855 58.200 -0.033 0.000 1.015 121 S CB 0.336 63.527 63.200 -0.015 0.000 0.981 121 S HN 0.121 8.724 8.310 -0.052 -0.324 0.547 122 L N 1.161 122.340 121.223 -0.074 0.000 2.371 122 L HA -0.182 4.110 4.340 -0.079 0.000 0.234 122 L C -0.242 176.585 176.870 -0.073 0.000 1.230 122 L CA 0.869 55.652 54.840 -0.094 0.000 0.825 122 L CB 0.429 42.389 42.059 -0.165 0.000 1.157 122 L HN -0.439 7.738 8.230 -0.089 0.000 0.565 123 L N -4.221 116.956 121.223 -0.075 0.000 2.341 123 L HA 0.504 4.819 4.340 -0.042 0.000 0.267 123 L C -0.914 175.923 176.870 -0.056 0.000 1.022 123 L CA -2.474 52.335 54.840 -0.052 0.000 0.844 123 L CB -0.403 41.635 42.059 -0.036 0.000 1.436 123 L HN -0.178 7.996 8.230 -0.093 0.000 0.483 124 P HA 0.027 4.430 4.420 -0.028 0.000 0.227 124 P C 1.050 178.332 177.300 -0.029 0.000 1.161 124 P CA 2.325 65.408 63.100 -0.029 0.000 0.788 124 P CB -0.112 31.576 31.700 -0.019 0.000 0.822 125 G N -2.202 106.579 108.800 -0.032 0.000 2.683 125 G HA2 -0.086 3.865 3.960 -0.016 0.000 0.213 125 G HA3 -0.086 3.865 3.960 -0.016 0.000 0.213 125 G C 0.758 175.632 174.900 -0.044 0.000 1.142 125 G CA 0.899 45.984 45.100 -0.025 0.000 0.793 125 G HN 0.141 8.381 8.290 -0.032 0.031 0.534 126 Q N -0.386 119.364 119.800 -0.084 0.000 2.304 126 Q HA 0.003 4.262 4.340 -0.135 0.000 0.204 126 Q C 1.842 177.704 176.000 -0.230 0.000 0.936 126 Q CA 1.963 57.668 55.803 -0.163 0.000 0.878 126 Q CB 0.436 29.057 28.738 -0.195 0.000 0.983 126 Q HN -0.797 7.277 8.270 -0.080 0.148 0.516 127 V N 1.451 121.263 119.914 -0.171 0.000 2.282 127 V HA -0.541 3.424 4.120 -0.259 0.000 0.249 127 V C 1.737 177.775 176.094 -0.094 0.000 1.057 127 V CA 4.729 66.932 62.300 -0.162 0.000 1.032 127 V CB -0.190 31.583 31.823 -0.083 0.000 0.645 127 V HN 0.271 8.278 8.190 -0.126 0.107 0.447 128 I N -1.613 118.945 120.570 -0.021 0.000 2.113 128 I HA -0.697 3.539 4.170 0.111 0.000 0.242 128 I C 1.664 177.798 176.117 0.027 0.000 1.057 128 I CA 4.302 65.624 61.300 0.037 0.000 1.314 128 I CB -0.762 37.245 38.000 0.011 0.000 1.022 128 I HN -0.735 7.456 8.210 -0.031 0.000 0.408 129 K N -1.566 118.818 120.400 -0.027 0.000 2.034 129 K HA -0.356 4.030 4.320 0.109 0.000 0.214 129 K C 2.376 178.988 176.600 0.019 0.000 1.051 129 K CA 2.979 59.294 56.287 0.047 0.000 0.931 129 K CB -1.087 31.469 32.500 0.093 0.000 0.715 129 K HN -0.533 7.607 8.250 -0.065 0.072 0.446 130 L N -1.428 119.673 121.223 -0.203 0.000 2.043 130 L HA -0.462 3.789 4.340 -0.148 0.000 0.212 130 L C 2.336 179.112 176.870 -0.156 0.000 1.075 130 L CA 3.382 58.085 54.840 -0.229 0.000 0.752 130 L CB -0.882 40.958 42.059 -0.366 0.000 0.891 130 L HN -0.142 7.809 8.230 -0.345 0.072 0.432 131 H N -0.926 118.083 119.070 -0.102 0.000 2.293 131 H HA -0.328 4.181 4.556 -0.078 0.000 0.300 131 H C 2.550 177.837 175.328 -0.070 0.000 1.082 131 H CA 4.153 60.155 56.048 -0.077 0.000 1.308 131 H CB -0.013 29.711 29.762 -0.064 0.000 1.375 131 H HN -0.212 7.978 8.280 -0.003 0.088 0.495 132 E N 0.070 120.318 120.200 0.079 0.000 2.023 132 E HA -0.387 3.984 4.350 0.035 0.000 0.196 132 E C 2.703 179.265 176.600 -0.062 0.000 1.003 132 E CA 3.290 59.706 56.400 0.027 0.000 0.809 132 E CB 0.034 29.762 29.700 0.046 0.000 0.755 132 E HN 0.420 8.664 8.360 0.092 0.171 0.449 133 V N -0.381 119.451 119.914 -0.138 0.000 2.317 133 V HA -0.446 3.217 4.120 -0.761 0.000 0.251 133 V C 1.916 177.746 176.094 -0.440 0.000 1.065 133 V CA 4.430 66.421 62.300 -0.516 0.000 1.049 133 V CB -0.770 30.779 31.823 -0.457 0.000 0.651 133 V HN 0.708 8.752 8.190 -0.036 0.124 0.450 134 L N 0.795 121.892 121.223 -0.210 0.000 1.943 134 L HA -0.322 3.928 4.340 -0.150 0.000 0.215 134 L C 1.643 178.467 176.870 -0.077 0.000 1.074 134 L CA 3.033 57.794 54.840 -0.132 0.000 0.759 134 L CB -0.769 41.235 42.059 -0.092 0.000 0.888 134 L HN -0.121 7.838 8.230 -0.149 0.181 0.433 135 E N -1.786 118.397 120.200 -0.028 0.000 2.187 135 E HA -0.521 3.833 4.350 0.007 0.000 0.199 135 E C 2.708 179.311 176.600 0.004 0.000 1.004 135 E CA 3.253 59.653 56.400 0.001 0.000 0.813 135 E CB -0.631 29.080 29.700 0.018 0.000 0.736 135 E HN -0.177 8.180 8.360 -0.006 0.000 0.468 136 R N -1.803 118.686 120.500 -0.018 0.000 2.070 136 R HA -0.281 4.105 4.340 0.076 0.000 0.233 136 R C 2.576 178.932 176.300 0.093 0.000 1.137 136 R CA 2.863 58.996 56.100 0.055 0.000 0.945 136 R CB -0.072 30.288 30.300 0.101 0.000 0.845 136 R HN 0.322 8.327 8.270 -0.074 0.220 0.430 137 E N -1.448 118.775 120.200 0.039 0.000 2.208 137 E HA -0.185 4.264 4.350 0.166 0.000 0.193 137 E C 2.017 178.647 176.600 0.049 0.000 0.988 137 E CA 2.375 58.827 56.400 0.087 0.000 0.828 137 E CB -0.643 29.092 29.700 0.058 0.000 0.763 137 E HN -0.108 8.124 8.360 -0.089 0.075 0.478 138 K N 0.363 120.776 120.400 0.021 0.000 2.020 138 K HA -0.382 3.947 4.320 0.015 0.000 0.212 138 K C 2.742 179.359 176.600 0.027 0.000 1.050 138 K CA 3.123 59.422 56.287 0.018 0.000 0.929 138 K CB -0.139 32.367 32.500 0.011 0.000 0.714 138 K HN 0.357 8.384 8.250 0.004 0.225 0.443 139 K N -1.457 118.963 120.400 0.034 0.000 2.089 139 K HA -0.334 4.001 4.320 0.026 0.000 0.210 139 K C 2.529 179.150 176.600 0.036 0.000 1.048 139 K CA 3.054 59.361 56.287 0.034 0.000 0.926 139 K CB -0.479 32.044 32.500 0.039 0.000 0.714 139 K HN -0.520 7.752 8.250 0.036 0.000 0.448 140 R N -1.782 118.747 120.500 0.048 0.000 2.119 140 R HA -0.350 4.016 4.340 0.044 0.000 0.246 140 R C 1.452 177.772 176.300 0.034 0.000 1.146 140 R CA 3.011 59.139 56.100 0.047 0.000 0.962 140 R CB -0.254 30.084 30.300 0.064 0.000 0.863 140 R HN -0.566 7.655 8.270 0.060 0.085 0.442 141 R N -3.611 116.907 120.500 0.030 0.000 2.154 141 R HA -0.289 4.064 4.340 0.022 0.000 0.248 141 R C 2.197 178.508 176.300 0.019 0.000 1.155 141 R CA 1.742 57.855 56.100 0.022 0.000 0.979 141 R CB -0.642 29.668 30.300 0.017 0.000 0.869 141 R HN -0.176 7.995 8.270 0.032 0.118 0.452 142 I N -0.856 119.726 120.570 0.019 0.000 2.077 142 I HA -0.421 3.758 4.170 0.014 0.000 0.231 142 I C 1.365 177.491 176.117 0.015 0.000 1.011 142 I CA 3.422 64.732 61.300 0.016 0.000 1.304 142 I CB -0.236 37.774 38.000 0.017 0.000 1.019 142 I HN 0.141 8.219 8.210 0.022 0.146 0.388 143 E N -1.300 118.911 120.200 0.017 0.000 2.069 143 E HA 0.016 4.374 4.350 0.014 0.000 0.254 143 E C -1.255 175.356 176.600 0.017 0.000 1.088 143 E CA 0.000 56.410 56.400 0.016 0.000 1.017 143 E CB -1.486 28.223 29.700 0.015 0.000 1.226 143 E HN 0.018 8.389 8.360 0.020 0.000 0.458 144 S N 2.166 117.876 115.700 0.016 0.000 3.039 144 S HA 0.179 4.659 4.470 0.018 0.000 0.251 144 S C 0.832 175.439 174.600 0.013 0.000 1.064 144 S CA -0.025 58.185 58.200 0.016 0.000 0.822 144 S CB 1.469 64.680 63.200 0.018 0.000 0.802 144 S HN -0.354 7.965 8.310 0.014 0.000 0.519 145 G N 3.185 111.991 108.800 0.011 0.000 2.818 145 G HA2 -0.108 3.857 3.960 0.008 0.000 0.235 145 G HA3 -0.108 3.857 3.960 0.008 0.000 0.235 145 G C -2.130 172.775 174.900 0.008 0.000 1.244 145 G CA -0.798 44.307 45.100 0.009 0.000 0.853 145 G HN 0.094 8.390 8.290 0.011 0.000 0.596 146 P HA 0.030 4.454 4.420 0.007 0.000 0.279 146 P C -0.842 176.462 177.300 0.006 0.000 1.318 146 P CA -0.182 62.922 63.100 0.006 0.000 0.819 146 P CB 0.009 31.712 31.700 0.005 0.000 0.927 147 S N 4.553 120.257 115.700 0.007 0.000 2.503 147 S HA -0.052 4.422 4.470 0.006 0.000 0.317 147 S C -0.144 174.460 174.600 0.005 0.000 1.162 147 S CA 0.290 58.493 58.200 0.006 0.000 1.124 147 S CB -0.351 62.854 63.200 0.007 0.000 1.207 147 S HN 0.016 8.330 8.310 0.007 0.000 0.538 148 S N 2.020 117.723 115.700 0.005 0.000 3.657 148 S HA -0.231 4.241 4.470 0.004 0.000 0.793 148 S C -0.440 174.162 174.600 0.004 0.000 1.375 148 S CA 0.764 58.967 58.200 0.004 0.000 1.212 148 S CB 0.110 63.312 63.200 0.004 0.000 0.468 148 S HN -0.002 8.311 8.310 0.005 0.000 0.550 149 G N 0.000 108.802 108.800 0.004 0.000 5.446 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 149 G CA 0.000 45.102 45.100 0.003 0.000 0.502 149 G HN 0.000 8.292 8.290 0.003 0.000 0.925