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 2l0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPL FTANPFEQDV EKATNEYNTT EDWSLIMDIC DKVGSTPNGA DATA SEQUENCE KDCLKAIMKR VNHKVPHVAL QALTLLGACV ANCGKIFHLE VCSRDFATEV DATA SEQUENCE RAVIKNKAHP KVCEKLKSLM VEWSEEFQKD PQFSLISATI KSMKEEGITF DATA SEQUENCE PPAGSQTSGP SSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 2.847 118.548 115.700 0.003 0.000 2.531 2 S HA 0.299 4.771 4.470 0.003 0.000 0.279 2 S C -0.652 173.950 174.600 0.003 0.000 1.305 2 S CA 0.482 58.684 58.200 0.003 0.000 1.058 2 S CB 0.422 63.623 63.200 0.003 0.000 0.899 2 S HN -0.122 8.189 8.310 0.003 0.000 0.493 3 S N 2.096 117.798 115.700 0.003 0.000 2.546 3 S HA 0.321 4.793 4.470 0.004 0.000 0.274 3 S C -0.613 173.989 174.600 0.004 0.000 1.121 3 S CA -0.137 58.065 58.200 0.004 0.000 0.887 3 S CB 2.317 65.520 63.200 0.004 0.000 1.094 3 S HN 0.085 8.397 8.310 0.003 0.000 0.474 4 G N 1.584 110.386 108.800 0.005 0.000 2.733 4 G HA2 0.610 4.573 3.960 0.005 0.000 0.297 4 G HA3 0.610 4.573 3.960 0.005 0.000 0.297 4 G C -1.793 173.110 174.900 0.006 0.000 1.422 4 G CA -0.393 44.710 45.100 0.005 0.000 0.942 4 G HN 0.398 8.691 8.290 0.005 0.000 0.510 5 S N 0.510 116.214 115.700 0.007 0.000 2.689 5 S HA 0.344 4.819 4.470 0.008 0.000 0.306 5 S C -0.692 173.913 174.600 0.009 0.000 1.104 5 S CA -0.501 57.704 58.200 0.008 0.000 0.973 5 S CB 1.482 64.687 63.200 0.008 0.000 1.121 5 S HN 0.040 8.353 8.310 0.006 0.000 0.523 6 S N 1.515 117.222 115.700 0.011 0.000 2.566 6 S HA 0.244 4.721 4.470 0.012 0.000 0.298 6 S C -0.312 174.297 174.600 0.015 0.000 1.083 6 S CA -0.502 57.706 58.200 0.013 0.000 0.978 6 S CB 1.128 64.337 63.200 0.015 0.000 1.073 6 S HN 0.071 8.387 8.310 0.012 0.000 0.491 7 G N 1.617 110.427 108.800 0.017 0.000 2.699 7 G HA2 -0.025 3.944 3.960 0.016 0.000 0.246 7 G HA3 -0.025 3.945 3.960 0.018 0.000 0.246 7 G C -1.124 173.792 174.900 0.027 0.000 1.219 7 G CA -0.321 44.791 45.100 0.019 0.000 0.866 7 G HN 0.024 8.324 8.290 0.016 0.000 0.572 8 M N -0.801 118.817 119.600 0.031 0.000 2.598 8 M HA 0.336 4.844 4.480 0.046 0.000 0.317 8 M C -2.344 173.994 176.300 0.064 0.000 1.179 8 M CA -3.127 52.199 55.300 0.044 0.000 0.936 8 M CB 1.396 34.019 32.600 0.039 0.000 1.713 8 M HN -0.243 8.062 8.290 0.025 0.000 0.460 9 P HA 0.145 4.666 4.420 0.169 0.000 0.273 9 P C -1.051 176.357 177.300 0.180 0.000 1.319 9 P CA -0.197 63.014 63.100 0.185 0.000 0.885 9 P CB -0.719 31.126 31.700 0.242 0.000 1.015 10 L N 4.394 125.651 121.223 0.057 0.000 2.382 10 L HA -0.015 4.343 4.340 0.030 0.000 0.259 10 L C -0.779 176.012 176.870 -0.131 0.000 1.291 10 L CA -0.137 54.690 54.840 -0.022 0.000 1.176 10 L CB -1.578 40.435 42.059 -0.076 0.000 1.373 10 L HN 0.201 8.443 8.230 0.021 0.000 0.426 11 F N 2.063 122.021 119.950 0.014 0.000 2.522 11 F HA 0.338 4.874 4.527 0.016 0.000 0.324 11 F C 0.614 176.425 175.800 0.018 0.000 1.077 11 F CA -0.681 57.329 58.000 0.016 0.000 0.944 11 F CB 2.262 41.273 39.000 0.018 0.000 1.175 11 F HN -0.277 8.133 8.300 0.238 0.032 0.468 12 T N 3.467 118.151 114.554 0.218 0.000 2.918 12 T HA 0.159 4.572 4.350 0.104 0.000 0.283 12 T C -0.871 173.920 174.700 0.151 0.000 1.001 12 T CA -0.767 61.415 62.100 0.138 0.000 1.041 12 T CB 0.614 69.534 68.868 0.087 0.000 1.028 12 T HN 0.213 8.599 8.240 0.244 0.000 0.511 13 A N 5.344 128.227 122.820 0.104 0.000 2.646 13 A HA 0.311 4.689 4.320 0.096 0.000 0.312 13 A C -1.385 176.248 177.584 0.082 0.000 1.245 13 A CA -0.391 51.699 52.037 0.088 0.000 0.755 13 A CB 0.788 19.829 19.000 0.068 0.000 1.132 13 A HN 0.221 8.423 8.150 0.087 0.000 0.458 14 N N 5.089 123.848 118.700 0.100 0.000 2.479 14 N HA 0.012 4.821 4.740 0.116 0.000 0.257 14 N C -0.137 175.444 175.510 0.118 0.000 1.232 14 N CA -1.060 52.065 53.050 0.125 0.000 0.920 14 N CB 0.355 38.936 38.487 0.156 0.000 1.105 14 N HN 0.080 8.523 8.380 0.105 0.000 0.444 15 P HA -0.086 4.326 4.420 -0.013 0.000 0.220 15 P C 0.349 177.617 177.300 -0.052 0.000 1.148 15 P CA 1.798 64.898 63.100 0.001 0.000 0.803 15 P CB 0.267 31.929 31.700 -0.064 0.000 0.782 16 F N -1.708 118.254 119.950 0.020 0.000 2.234 16 F HA -0.241 4.294 4.527 0.014 0.000 0.296 16 F C 1.517 177.328 175.800 0.018 0.000 1.089 16 F CA 3.745 61.756 58.000 0.019 0.000 1.343 16 F CB -0.571 38.445 39.000 0.027 0.000 1.040 16 F HN -0.868 7.664 8.300 0.434 0.028 0.498 17 E N -1.356 118.963 120.200 0.199 0.000 2.070 17 E HA -0.478 3.943 4.350 0.118 0.000 0.197 17 E C 2.467 179.108 176.600 0.068 0.000 1.004 17 E CA 4.046 60.515 56.400 0.116 0.000 0.805 17 E CB -1.010 28.747 29.700 0.095 0.000 0.744 17 E HN 0.267 8.760 8.360 0.221 0.000 0.451 18 Q N -3.606 116.221 119.800 0.046 0.000 2.170 18 Q HA -0.200 4.152 4.340 0.021 0.000 0.203 18 Q C 2.477 178.484 176.000 0.011 0.000 0.976 18 Q CA 2.681 58.496 55.803 0.019 0.000 0.858 18 Q CB -0.615 28.125 28.738 0.003 0.000 0.907 18 Q HN -0.447 7.846 8.270 0.051 0.007 0.433 19 D N 0.749 121.153 120.400 0.006 0.000 2.201 19 D HA -0.031 4.607 4.640 -0.004 0.000 0.209 19 D C 2.326 178.645 176.300 0.032 0.000 0.961 19 D CA 2.752 56.752 54.000 0.000 0.000 0.861 19 D CB 0.123 40.896 40.800 -0.045 0.000 0.997 19 D HN -0.573 7.683 8.370 0.008 0.119 0.486 20 V N 0.689 120.642 119.914 0.065 0.000 2.332 20 V HA -0.569 3.591 4.120 0.066 0.000 0.248 20 V C 1.927 178.039 176.094 0.030 0.000 1.055 20 V CA 5.050 67.391 62.300 0.067 0.000 1.038 20 V CB -0.132 31.750 31.823 0.099 0.000 0.651 20 V HN 0.710 8.841 8.190 0.088 0.112 0.450 21 E N -1.128 119.084 120.200 0.021 0.000 2.118 21 E HA -0.327 4.005 4.350 -0.030 0.000 0.195 21 E C 2.088 178.690 176.600 0.004 0.000 0.992 21 E CA 2.954 59.352 56.400 -0.003 0.000 0.804 21 E CB -0.309 29.393 29.700 0.003 0.000 0.741 21 E HN -0.344 8.031 8.360 0.034 0.005 0.458 22 K N -1.865 118.546 120.400 0.019 0.000 2.103 22 K HA -0.179 4.160 4.320 0.033 0.000 0.204 22 K C 2.225 178.847 176.600 0.037 0.000 1.052 22 K CA 2.302 58.607 56.287 0.029 0.000 0.945 22 K CB 0.036 32.552 32.500 0.026 0.000 0.722 22 K HN -0.652 7.510 8.250 0.020 0.100 0.443 23 A N -2.540 120.301 122.820 0.034 0.000 1.968 23 A HA -0.069 4.284 4.320 0.055 0.000 0.217 23 A C 0.991 178.599 177.584 0.040 0.000 1.169 23 A CA 1.869 53.933 52.037 0.044 0.000 0.638 23 A CB 0.234 19.259 19.000 0.043 0.000 0.812 23 A HN -0.297 7.784 8.150 0.030 0.087 0.446 24 T N -3.934 110.630 114.554 0.015 0.000 3.213 24 T HA 0.098 4.453 4.350 0.009 0.000 0.240 24 T C -1.221 173.465 174.700 -0.023 0.000 1.033 24 T CA -2.430 59.664 62.100 -0.010 0.000 1.087 24 T CB -0.622 68.219 68.868 -0.046 0.000 1.119 24 T HN -0.021 8.116 8.240 0.010 0.109 0.571 25 N N 1.680 120.395 118.700 0.025 0.000 2.530 25 N HA -0.101 4.634 4.740 -0.009 0.000 0.273 25 N C 1.052 176.585 175.510 0.039 0.000 1.173 25 N CA -0.538 52.529 53.050 0.028 0.000 0.967 25 N CB 1.268 39.805 38.487 0.084 0.000 1.109 25 N HN -0.812 7.518 8.380 0.047 0.078 0.453 26 E N 1.665 121.808 120.200 -0.095 0.000 2.516 26 E HA -0.160 4.257 4.350 0.113 0.000 0.199 26 E C -0.570 175.793 176.600 -0.395 0.000 1.069 26 E CA 1.658 57.942 56.400 -0.194 0.000 0.876 26 E CB -0.425 29.042 29.700 -0.388 0.000 0.843 26 E HN 0.458 8.734 8.360 -0.141 0.000 0.530 27 Y N -3.572 116.750 120.300 0.037 0.000 2.555 27 Y HA 0.090 4.586 4.550 -0.089 0.000 0.259 27 Y C -1.577 174.367 175.900 0.074 0.000 1.179 27 Y CA -1.049 57.050 58.100 -0.002 0.000 1.230 27 Y CB -0.280 38.180 38.460 -0.001 0.000 1.146 27 Y HN -0.930 7.463 8.280 -0.002 -0.114 0.526 28 N N 0.150 119.008 118.700 0.264 0.000 2.518 28 N HA -0.140 4.709 4.740 0.182 0.000 0.266 28 N C 0.495 176.171 175.510 0.277 0.000 1.196 28 N CA 0.687 53.878 53.050 0.234 0.000 0.947 28 N CB 1.304 39.899 38.487 0.179 0.000 1.098 28 N HN -0.843 7.619 8.380 0.256 0.072 0.450 29 T N 4.051 118.709 114.554 0.174 0.000 3.234 29 T HA 0.074 4.541 4.350 0.194 0.000 0.235 29 T C 0.607 175.368 174.700 0.101 0.000 0.971 29 T CA 1.243 63.431 62.100 0.147 0.000 1.292 29 T CB 0.187 69.115 68.868 0.100 0.000 0.994 29 T HN 0.209 8.531 8.240 0.137 0.000 0.412 30 T N 1.039 115.634 114.554 0.069 0.000 2.793 30 T HA 0.108 4.478 4.350 0.032 0.000 0.299 30 T C -0.408 174.314 174.700 0.036 0.000 1.038 30 T CA -1.610 60.512 62.100 0.037 0.000 0.948 30 T CB 1.340 70.216 68.868 0.014 0.000 1.231 30 T HN -0.410 7.872 8.240 0.071 0.000 0.538 31 E N -3.143 117.058 120.200 0.001 0.000 2.501 31 E HA 0.098 4.494 4.350 0.075 0.000 0.200 31 E C -0.777 175.788 176.600 -0.058 0.000 1.016 31 E CA -0.711 55.693 56.400 0.007 0.000 0.921 31 E CB -0.349 29.335 29.700 -0.027 0.000 1.034 31 E HN 0.021 8.365 8.360 -0.027 0.000 0.468 32 D N 1.275 121.650 120.400 -0.042 0.000 2.472 32 D HA -0.144 4.380 4.640 -0.193 0.000 0.248 32 D C 0.784 177.154 176.300 0.116 0.000 1.174 32 D CA 1.688 55.656 54.000 -0.054 0.000 0.883 32 D CB -0.013 40.783 40.800 -0.008 0.000 1.149 32 D HN -0.651 7.632 8.370 -0.013 0.079 0.488 33 W N 5.853 127.162 121.300 0.015 0.000 2.564 33 W HA 0.164 4.833 4.660 0.014 0.000 0.447 33 W C 0.807 177.333 176.519 0.011 0.000 0.701 33 W CA -2.136 55.217 57.345 0.013 0.000 2.223 33 W CB -2.684 26.781 29.460 0.009 0.000 0.990 33 W HN 0.435 8.562 8.180 -0.089 0.000 0.698 34 S N 2.765 118.583 115.700 0.197 0.000 2.380 34 S HA -0.297 4.238 4.470 0.109 0.000 0.217 34 S C 1.534 176.196 174.600 0.102 0.000 1.036 34 S CA 3.946 62.218 58.200 0.121 0.000 1.050 34 S CB -0.027 63.224 63.200 0.084 0.000 1.016 34 S HN -0.195 8.119 8.310 0.179 0.104 0.419 35 L N -0.266 121.010 121.223 0.088 0.000 2.446 35 L HA -0.026 4.340 4.340 0.044 0.000 0.219 35 L C 0.960 177.859 176.870 0.048 0.000 1.116 35 L CA 1.447 56.321 54.840 0.057 0.000 0.844 35 L CB 0.015 42.101 42.059 0.045 0.000 0.970 35 L HN 0.087 8.373 8.230 0.095 0.000 0.457 36 I N -0.575 120.036 120.570 0.069 0.000 2.179 36 I HA -0.611 3.549 4.170 -0.017 0.000 0.242 36 I C 1.422 177.497 176.117 -0.069 0.000 1.088 36 I CA 4.040 65.337 61.300 -0.005 0.000 1.357 36 I CB -0.182 37.809 38.000 -0.015 0.000 1.051 36 I HN -0.199 8.042 8.210 0.118 0.040 0.409 37 M N -1.999 117.603 119.600 0.004 0.000 2.175 37 M HA -0.361 4.044 4.480 -0.126 0.000 0.264 37 M C 1.980 178.270 176.300 -0.017 0.000 1.063 37 M CA 2.135 57.424 55.300 -0.019 0.000 1.119 37 M CB -1.362 31.298 32.600 0.100 0.000 1.377 37 M HN -0.496 7.757 8.290 0.111 0.103 0.415 38 D N 0.516 120.921 120.400 0.009 0.000 2.123 38 D HA -0.286 4.354 4.640 -0.001 0.000 0.196 38 D C 2.493 178.787 176.300 -0.010 0.000 0.992 38 D CA 3.692 57.692 54.000 -0.001 0.000 0.833 38 D CB 0.226 41.027 40.800 0.002 0.000 0.954 38 D HN -0.664 7.644 8.370 0.031 0.080 0.455 39 I N -0.712 119.859 120.570 0.002 0.000 2.202 39 I HA -0.463 3.733 4.170 0.045 0.000 0.242 39 I C 1.836 178.001 176.117 0.079 0.000 1.091 39 I CA 3.938 65.274 61.300 0.059 0.000 1.368 39 I CB -0.109 37.944 38.000 0.088 0.000 1.058 39 I HN -0.102 8.107 8.210 -0.001 0.000 0.410 40 C N 0.198 119.475 119.300 -0.039 0.000 2.411 40 C HA -0.383 3.982 4.460 -0.159 0.000 0.279 40 C C 1.532 176.488 174.990 -0.056 0.000 1.288 40 C CA 2.673 61.619 59.018 -0.119 0.000 1.764 40 C CB -1.425 26.178 27.740 -0.228 0.000 1.974 40 C HN -0.153 7.971 8.230 -0.071 0.064 0.498 41 D N 0.175 120.561 120.400 -0.023 0.000 2.149 41 D HA -0.223 4.404 4.640 -0.021 0.000 0.201 41 D C 2.311 178.627 176.300 0.027 0.000 0.972 41 D CA 3.458 57.453 54.000 -0.008 0.000 0.835 41 D CB -0.042 40.752 40.800 -0.009 0.000 0.966 41 D HN -0.098 8.135 8.370 -0.025 0.123 0.476 42 K N -0.006 120.426 120.400 0.054 0.000 2.097 42 K HA -0.302 4.035 4.320 0.027 0.000 0.206 42 K C 2.457 179.204 176.600 0.245 0.000 1.049 42 K CA 3.468 59.805 56.287 0.083 0.000 0.933 42 K CB -0.014 32.439 32.500 -0.078 0.000 0.717 42 K HN -0.700 7.488 8.250 0.043 0.088 0.442 43 V N -1.940 118.144 119.914 0.285 0.000 2.332 43 V HA -0.338 3.938 4.120 0.260 0.000 0.248 43 V C 2.510 178.667 176.094 0.106 0.000 1.055 43 V CA 4.822 67.242 62.300 0.199 0.000 1.038 43 V CB -0.172 31.692 31.823 0.069 0.000 0.651 43 V HN -0.380 7.946 8.190 0.247 0.013 0.450 44 G N -4.431 104.401 108.800 0.053 0.000 2.650 44 G HA2 -0.074 3.897 3.960 0.017 0.000 0.214 44 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.214 44 G C 0.111 175.029 174.900 0.030 0.000 1.136 44 G CA 0.931 46.044 45.100 0.022 0.000 0.789 44 G HN 0.345 8.566 8.290 0.042 0.095 0.536 45 S N -0.219 115.512 115.700 0.051 0.000 2.503 45 S HA 0.094 4.578 4.470 0.024 0.000 0.217 45 S C -0.352 174.281 174.600 0.054 0.000 0.999 45 S CA 1.114 59.339 58.200 0.041 0.000 0.914 45 S CB 0.966 64.185 63.200 0.032 0.000 0.782 45 S HN -0.439 7.717 8.310 0.076 0.200 0.520 46 T N -0.083 114.524 114.554 0.088 0.000 2.856 46 T HA 0.506 4.896 4.350 0.066 0.000 0.283 46 T C -1.433 173.302 174.700 0.058 0.000 1.008 46 T CA -3.990 58.164 62.100 0.090 0.000 0.997 46 T CB 1.712 70.680 68.868 0.168 0.000 0.992 46 T HN -0.664 7.489 8.240 0.110 0.153 0.454 47 P HA -0.064 4.360 4.420 0.006 0.000 0.216 47 P C -0.071 177.229 177.300 -0.001 0.000 1.153 47 P CA 1.911 65.018 63.100 0.012 0.000 0.848 47 P CB 0.341 32.045 31.700 0.007 0.000 0.787 48 N N -4.843 113.860 118.700 0.005 0.000 2.238 48 N HA 0.062 4.776 4.740 -0.043 0.000 0.222 48 N C 0.941 176.428 175.510 -0.037 0.000 1.133 48 N CA -0.720 52.317 53.050 -0.022 0.000 0.854 48 N CB -1.020 37.456 38.487 -0.018 0.000 1.041 48 N HN -0.135 8.259 8.380 0.024 0.000 0.510 49 G N -0.139 108.661 108.800 0.000 0.000 2.462 49 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.220 49 G HA3 -0.292 3.728 3.960 0.100 0.000 0.220 49 G C 0.469 175.203 174.900 -0.275 0.000 1.121 49 G CA 1.710 46.779 45.100 -0.053 0.000 0.758 49 G HN -0.541 7.571 8.290 0.034 0.199 0.559 50 A N 0.596 123.344 122.820 -0.120 0.000 1.902 50 A HA -0.348 4.025 4.320 0.088 0.000 0.217 50 A C 1.451 178.884 177.584 -0.252 0.000 1.181 50 A CA 2.857 54.829 52.037 -0.109 0.000 0.623 50 A CB -0.536 18.377 19.000 -0.145 0.000 0.818 50 A HN 0.252 8.329 8.150 -0.063 0.036 0.443 51 K N -1.434 118.834 120.400 -0.220 0.000 2.057 51 K HA -0.305 3.887 4.320 -0.214 0.000 0.207 51 K C 2.116 178.606 176.600 -0.183 0.000 1.049 51 K CA 3.314 59.487 56.287 -0.190 0.000 0.931 51 K CB -0.493 31.930 32.500 -0.129 0.000 0.714 51 K HN -0.541 7.604 8.250 -0.176 0.000 0.440 52 D N -0.207 120.055 120.400 -0.230 0.000 2.097 52 D HA -0.214 4.367 4.640 -0.098 0.000 0.195 52 D C 1.869 177.966 176.300 -0.338 0.000 0.989 52 D CA 3.292 57.154 54.000 -0.231 0.000 0.827 52 D CB 0.120 40.802 40.800 -0.197 0.000 0.966 52 D HN -0.696 7.535 8.370 -0.231 0.000 0.456 53 C N -0.128 118.781 119.300 -0.653 0.000 2.413 53 C HA -0.369 3.840 4.460 -0.417 0.000 0.277 53 C C 1.943 176.870 174.990 -0.105 0.000 1.228 53 C CA 4.071 62.815 59.018 -0.456 0.000 1.731 53 C CB -0.076 27.413 27.740 -0.418 0.000 2.042 53 C HN -0.082 7.660 8.230 -0.814 0.000 0.468 54 L N 0.747 121.916 121.223 -0.090 0.000 2.042 54 L HA -0.456 3.916 4.340 0.054 0.000 0.210 54 L C 1.329 178.199 176.870 -0.001 0.000 1.076 54 L CA 3.831 58.647 54.840 -0.040 0.000 0.749 54 L CB -0.257 41.694 42.059 -0.181 0.000 0.893 54 L HN 0.396 8.418 8.230 -0.165 0.110 0.432 55 K N -1.200 119.182 120.400 -0.031 0.000 2.063 55 K HA -0.398 3.935 4.320 0.022 0.000 0.208 55 K C 2.185 178.806 176.600 0.036 0.000 1.048 55 K CA 2.950 59.242 56.287 0.008 0.000 0.928 55 K CB -0.379 32.120 32.500 -0.001 0.000 0.713 55 K HN -0.205 7.997 8.250 -0.079 0.000 0.442 56 A N -0.955 121.885 122.820 0.032 0.000 1.898 56 A HA -0.148 4.413 4.320 0.066 -0.202 0.216 56 A C 2.647 180.268 177.584 0.062 0.000 1.181 56 A CA 2.632 54.705 52.037 0.060 0.000 0.620 56 A CB -0.621 18.432 19.000 0.089 0.000 0.819 56 A HN -0.531 7.519 8.150 -0.002 0.099 0.442 57 I N -1.489 119.122 120.570 0.069 0.000 2.163 57 I HA -0.631 3.583 4.170 0.072 0.000 0.243 57 I C 1.878 178.050 176.117 0.090 0.000 1.085 57 I CA 3.953 65.305 61.300 0.087 0.000 1.347 57 I CB -0.183 37.893 38.000 0.127 0.000 1.044 57 I HN 0.206 8.378 8.210 0.059 0.073 0.408 58 M N -2.378 117.279 119.600 0.096 0.000 2.213 58 M HA -0.315 4.228 4.480 0.106 0.000 0.263 58 M C 1.958 178.303 176.300 0.074 0.000 1.062 58 M CA 1.914 57.270 55.300 0.093 0.000 1.105 58 M CB -1.293 31.360 32.600 0.089 0.000 1.385 58 M HN -0.052 8.292 8.290 0.091 0.000 0.417 59 K N -3.507 116.934 120.400 0.069 0.000 2.432 59 K HA -0.213 4.150 4.320 0.073 0.000 0.196 59 K C 1.065 177.705 176.600 0.067 0.000 1.038 59 K CA 1.724 58.053 56.287 0.069 0.000 0.986 59 K CB -0.582 31.958 32.500 0.066 0.000 0.782 59 K HN -0.652 7.514 8.250 0.067 0.124 0.485 60 R N -3.417 117.110 120.500 0.046 0.000 2.156 60 R HA 0.005 4.316 4.340 -0.048 0.000 0.207 60 R C 2.480 178.807 176.300 0.045 0.000 1.040 60 R CA -0.030 56.070 56.100 0.000 0.000 1.013 60 R CB 0.207 30.491 30.300 -0.027 0.000 0.931 60 R HN -0.303 7.796 8.270 0.054 0.203 0.465 61 V N -0.327 119.627 119.914 0.066 0.000 2.626 61 V HA -0.354 3.807 4.120 0.068 0.000 0.252 61 V C 0.065 176.206 176.094 0.079 0.000 1.067 61 V CA 3.594 65.938 62.300 0.073 0.000 1.081 61 V CB -0.435 31.434 31.823 0.077 0.000 0.686 61 V HN -0.197 8.034 8.190 0.068 0.000 0.468 62 N N -3.773 114.978 118.700 0.086 0.000 2.322 62 N HA 0.049 4.823 4.740 0.057 0.000 0.216 62 N C -1.075 174.497 175.510 0.104 0.000 1.144 62 N CA -0.037 53.058 53.050 0.076 0.000 0.830 62 N CB -0.090 38.434 38.487 0.061 0.000 1.034 62 N HN -0.900 7.497 8.380 0.086 0.034 0.484 63 H N 1.491 120.559 119.070 -0.005 0.000 2.707 63 H HA -0.030 4.518 4.556 -0.013 0.000 0.359 63 H C 0.829 176.137 175.328 -0.033 0.000 1.113 63 H CA 1.181 57.219 56.048 -0.017 0.000 1.422 63 H CB 1.928 31.680 29.762 -0.017 0.000 1.443 63 H HN -0.790 7.497 8.280 0.194 0.109 0.591 64 K N 4.388 124.601 120.400 -0.311 0.000 2.057 64 K HA -0.144 4.100 4.320 -0.127 0.000 0.206 64 K C -0.168 176.329 176.600 -0.171 0.000 1.050 64 K CA 1.754 57.911 56.287 -0.217 0.000 0.935 64 K CB 0.034 32.392 32.500 -0.237 0.000 0.715 64 K HN 0.408 8.296 8.250 -0.604 0.000 0.439 65 V N 1.190 120.989 119.914 -0.191 0.000 2.408 65 V HA 0.135 4.206 4.120 -0.082 0.000 0.267 65 V C -0.889 175.229 176.094 0.040 0.000 1.047 65 V CA -2.185 60.090 62.300 -0.042 0.000 0.937 65 V CB 0.477 32.310 31.823 0.017 0.000 0.999 65 V HN -0.583 7.342 8.190 -0.441 0.000 0.472 66 P HA -0.108 4.233 4.420 -0.131 0.000 0.234 66 P C 0.686 177.974 177.300 -0.021 0.000 1.167 66 P CA 1.711 64.703 63.100 -0.180 0.000 0.763 66 P CB 0.226 31.504 31.700 -0.703 0.000 0.835 67 H N -0.057 118.990 119.070 -0.038 0.000 2.290 67 H HA -0.274 4.283 4.556 0.002 0.000 0.298 67 H C 1.906 177.231 175.328 -0.006 0.000 1.087 67 H CA 4.631 60.672 56.048 -0.011 0.000 1.291 67 H CB -0.208 29.537 29.762 -0.028 0.000 1.369 67 H HN 0.087 8.382 8.280 0.143 0.070 0.492 68 V N -1.483 118.479 119.914 0.079 0.000 2.515 68 V HA -0.351 3.867 4.120 -0.058 -0.133 0.250 68 V C 1.738 177.804 176.094 -0.048 0.000 1.058 68 V CA 3.165 65.431 62.300 -0.057 0.000 1.064 68 V CB -1.058 30.580 31.823 -0.308 0.000 0.675 68 V HN -0.681 7.617 8.190 0.179 0.000 0.461 69 A N -0.032 122.793 122.820 0.009 0.000 1.933 69 A HA -0.222 4.250 4.320 0.032 -0.132 0.218 69 A C 2.413 180.010 177.584 0.022 0.000 1.175 69 A CA 2.925 54.979 52.037 0.028 0.000 0.628 69 A CB -0.574 18.452 19.000 0.043 0.000 0.814 69 A HN -0.661 7.415 8.150 0.047 0.102 0.444 70 L N -2.431 118.789 121.223 -0.005 0.000 2.027 70 L HA -0.494 3.868 4.340 0.037 0.000 0.206 70 L C 2.465 179.331 176.870 -0.008 0.000 1.074 70 L CA 2.968 57.806 54.840 -0.004 0.000 0.745 70 L CB -0.362 41.666 42.059 -0.050 0.000 0.898 70 L HN -0.083 8.042 8.230 -0.028 0.089 0.433 71 Q N -1.595 118.177 119.800 -0.047 0.000 2.135 71 Q HA -0.368 3.977 4.340 0.009 0.000 0.204 71 Q C 2.629 178.645 176.000 0.025 0.000 0.981 71 Q CA 3.138 58.934 55.803 -0.011 0.000 0.856 71 Q CB -0.172 28.549 28.738 -0.028 0.000 0.902 71 Q HN -0.474 7.740 8.270 -0.093 0.000 0.425 72 A N -0.554 122.279 122.820 0.022 0.000 1.940 72 A HA -0.268 4.076 4.320 0.040 0.000 0.219 72 A C 1.784 179.417 177.584 0.082 0.000 1.176 72 A CA 3.240 55.305 52.037 0.047 0.000 0.631 72 A CB -0.886 18.143 19.000 0.048 0.000 0.814 72 A HN -0.132 7.933 8.150 0.003 0.087 0.446 73 L N -3.454 117.822 121.223 0.088 0.000 2.046 73 L HA -0.475 3.959 4.340 0.156 0.000 0.208 73 L C 2.375 179.321 176.870 0.127 0.000 1.077 73 L CA 2.959 57.872 54.840 0.120 0.000 0.747 73 L CB -0.469 41.650 42.059 0.099 0.000 0.896 73 L HN -0.674 7.488 8.230 0.068 0.109 0.432 74 T N 1.574 116.192 114.554 0.106 0.000 2.821 74 T HA -0.425 4.023 4.350 0.163 0.000 0.267 74 T C 2.145 176.855 174.700 0.017 0.000 1.046 74 T CA 4.159 66.334 62.100 0.126 0.000 1.139 74 T CB -0.120 68.861 68.868 0.188 0.000 0.871 74 T HN -0.678 7.532 8.240 0.089 0.083 0.454 75 L N 2.030 123.248 121.223 -0.008 0.000 2.027 75 L HA -0.225 3.984 4.340 -0.219 0.000 0.206 75 L C 1.196 178.008 176.870 -0.097 0.000 1.074 75 L CA 2.992 57.773 54.840 -0.097 0.000 0.745 75 L CB -0.440 41.599 42.059 -0.033 0.000 0.898 75 L HN -0.268 7.903 8.230 0.035 0.079 0.433 76 L N -0.192 121.058 121.223 0.045 0.000 1.994 76 L HA -0.344 4.073 4.340 0.128 0.000 0.208 76 L C 1.703 178.656 176.870 0.138 0.000 1.071 76 L CA 3.501 58.429 54.840 0.147 0.000 0.745 76 L CB -0.458 41.779 42.059 0.298 0.000 0.892 76 L HN 0.090 8.369 8.230 0.083 0.000 0.431 77 G N -3.329 105.608 108.800 0.229 0.000 2.422 77 G HA2 -0.432 3.891 3.960 0.605 0.000 0.218 77 G HA3 -0.432 3.747 3.960 0.366 0.000 0.218 77 G C 0.600 175.544 174.900 0.073 0.000 1.146 77 G CA 1.997 47.296 45.100 0.332 0.000 0.769 77 G HN -0.180 8.239 8.290 0.216 0.000 0.547 78 A N 1.659 124.391 122.820 -0.146 0.000 1.883 78 A HA -0.246 3.874 4.320 -0.334 0.000 0.217 78 A C 1.891 179.241 177.584 -0.391 0.000 1.186 78 A CA 2.990 54.782 52.037 -0.409 0.000 0.624 78 A CB -0.560 17.922 19.000 -0.862 0.000 0.822 78 A HN -0.406 7.654 8.150 -0.134 0.009 0.444 79 C N -2.628 116.371 119.300 -0.502 0.000 2.422 79 C HA -0.204 3.893 4.460 -0.604 0.000 0.279 79 C C 2.484 177.083 174.990 -0.652 0.000 1.305 79 C CA 4.442 62.994 59.018 -0.777 0.000 1.757 79 C CB -0.463 26.395 27.740 -1.471 0.000 1.962 79 C HN -0.451 7.502 8.230 -0.462 0.000 0.499 80 V N -0.405 119.296 119.914 -0.356 0.000 2.407 80 V HA -0.372 3.846 4.120 0.163 0.000 0.248 80 V C 0.870 176.956 176.094 -0.014 0.000 1.055 80 V CA 3.909 66.155 62.300 -0.089 0.000 1.049 80 V CB -0.937 30.677 31.823 -0.348 0.000 0.662 80 V HN -0.473 7.427 8.190 -0.292 0.115 0.455 81 A N -3.646 119.157 122.820 -0.028 0.000 2.115 81 A HA 0.009 4.408 4.320 0.132 0.000 0.211 81 A C 1.061 178.630 177.584 -0.025 0.000 1.169 81 A CA 1.525 53.592 52.037 0.050 0.000 0.787 81 A CB 0.232 19.299 19.000 0.111 0.000 0.858 81 A HN -0.658 7.432 8.150 -0.074 0.016 0.474 82 N N -1.753 116.879 118.700 -0.114 0.000 2.182 82 N HA -0.066 4.635 4.740 -0.065 0.000 0.186 82 N C 1.472 176.903 175.510 -0.132 0.000 1.036 82 N CA 2.425 55.402 53.050 -0.123 0.000 0.850 82 N CB 1.063 39.436 38.487 -0.190 0.000 1.010 82 N HN -0.010 8.267 8.380 -0.171 0.000 0.432 83 C N -2.031 117.153 119.300 -0.194 0.000 2.429 83 C HA -0.227 4.161 4.460 -0.120 0.000 0.277 83 C C 0.670 175.580 174.990 -0.134 0.000 1.262 83 C CA 2.571 61.497 59.018 -0.153 0.000 1.733 83 C CB 0.291 27.924 27.740 -0.180 0.000 2.010 83 C HN -0.215 7.745 8.230 -0.277 0.104 0.483 84 G N -1.390 107.302 108.800 -0.181 0.000 2.472 84 G HA2 -0.279 3.485 3.960 -0.327 0.000 0.205 84 G HA3 -0.279 3.542 3.960 -0.233 0.000 0.205 84 G C -0.548 173.999 174.900 -0.590 0.000 1.270 84 G CA -0.335 44.576 45.100 -0.314 0.000 0.974 84 G HN -0.859 7.332 8.290 -0.165 0.000 0.542 85 K N 2.227 122.260 120.400 -0.611 0.000 2.360 85 K HA -0.237 3.432 4.320 -1.085 0.000 0.201 85 K C 1.789 178.244 176.600 -0.241 0.000 1.046 85 K CA 1.804 57.746 56.287 -0.576 0.000 0.945 85 K CB -0.035 32.289 32.500 -0.294 0.000 0.750 85 K HN 0.382 8.379 8.250 -0.422 0.000 0.464 86 I N -5.783 114.692 120.570 -0.158 0.000 2.614 86 I HA -0.291 3.835 4.170 -0.074 0.000 0.258 86 I C 0.708 176.814 176.117 -0.018 0.000 1.189 86 I CA 2.346 63.606 61.300 -0.067 0.000 1.462 86 I CB -0.199 37.779 38.000 -0.037 0.000 1.092 86 I HN -0.444 7.608 8.210 -0.180 0.050 0.442 87 F N -0.583 119.265 119.950 -0.170 0.000 2.731 87 F HA 0.116 4.551 4.527 -0.153 0.000 0.298 87 F C 0.569 176.306 175.800 -0.104 0.000 1.106 87 F CA 0.648 58.560 58.000 -0.147 0.000 1.329 87 F CB 2.097 41.006 39.000 -0.151 0.000 1.100 87 F HN -0.459 7.709 8.300 0.023 0.146 0.592 88 H N 0.187 119.169 119.070 -0.146 0.000 2.457 88 H HA -0.251 4.184 4.556 -0.202 0.000 0.294 88 H C 2.076 177.224 175.328 -0.300 0.000 1.064 88 H CA 2.721 58.658 56.048 -0.184 0.000 1.330 88 H CB 0.132 29.848 29.762 -0.076 0.000 1.395 88 H HN -0.546 7.558 8.280 0.025 0.191 0.541 89 L N -1.407 119.726 121.223 -0.149 0.000 2.042 89 L HA -0.264 3.967 4.340 -0.182 0.000 0.210 89 L C 2.676 179.357 176.870 -0.315 0.000 1.076 89 L CA 3.109 57.824 54.840 -0.208 0.000 0.749 89 L CB -0.364 41.598 42.059 -0.162 0.000 0.893 89 L HN -0.521 7.620 8.230 -0.107 0.025 0.432 90 E N -2.026 117.908 120.200 -0.442 0.000 2.150 90 E HA -0.254 3.873 4.350 -0.370 0.000 0.193 90 E C 1.182 177.412 176.600 -0.617 0.000 0.985 90 E CA 2.591 58.675 56.400 -0.528 0.000 0.814 90 E CB -1.093 28.137 29.700 -0.783 0.000 0.752 90 E HN -0.221 7.848 8.360 -0.475 0.007 0.466 91 V N -3.417 116.068 119.914 -0.716 0.000 2.379 91 V HA -0.216 3.071 4.120 -1.389 0.000 0.245 91 V C 1.403 177.164 176.094 -0.555 0.000 1.044 91 V CA 2.557 64.356 62.300 -0.836 0.000 1.036 91 V CB -0.229 31.175 31.823 -0.699 0.000 0.664 91 V HN -0.777 6.902 8.190 -0.630 0.133 0.453 92 C N -4.330 114.580 119.300 -0.649 0.000 2.539 92 C HA -0.099 4.016 4.460 -0.576 0.000 0.271 92 C C 0.171 175.014 174.990 -0.245 0.000 1.412 92 C CA -1.147 57.549 59.018 -0.536 0.000 1.729 92 C CB -1.229 26.170 27.740 -0.568 0.000 1.739 92 C HN -0.402 7.436 8.230 -0.653 0.000 0.570 93 S N 1.507 117.095 115.700 -0.186 0.000 2.564 93 S HA -0.124 4.285 4.470 -0.101 0.000 0.278 93 S C 1.361 175.957 174.600 -0.007 0.000 1.333 93 S CA 0.474 58.620 58.200 -0.089 0.000 1.048 93 S CB 1.293 64.439 63.200 -0.089 0.000 0.900 93 S HN -0.775 7.175 8.310 -0.255 0.207 0.505 94 R N 7.484 127.973 120.500 -0.018 0.000 2.120 94 R HA -0.281 4.058 4.340 -0.002 0.000 0.234 94 R C 1.246 177.555 176.300 0.015 0.000 1.123 94 R CA 2.998 59.096 56.100 -0.004 0.000 0.975 94 R CB -0.367 29.923 30.300 -0.015 0.000 0.866 94 R HN 0.583 8.831 8.270 -0.036 0.000 0.446 95 D N -0.728 119.685 120.400 0.022 0.000 2.117 95 D HA -0.286 4.360 4.640 0.011 0.000 0.197 95 D C 1.746 178.086 176.300 0.066 0.000 0.987 95 D CA 4.129 58.148 54.000 0.031 0.000 0.829 95 D CB -0.108 40.707 40.800 0.025 0.000 0.961 95 D HN -0.346 8.010 8.370 0.008 0.019 0.460 96 F N 0.768 120.686 119.950 -0.054 0.000 2.084 96 F HA -0.336 4.180 4.527 -0.019 0.000 0.296 96 F C 0.663 176.459 175.800 -0.007 0.000 1.111 96 F CA 2.717 60.697 58.000 -0.033 0.000 1.224 96 F CB 0.084 39.049 39.000 -0.058 0.000 0.991 96 F HN -0.958 7.371 8.300 0.195 0.088 0.471 97 A N -1.452 121.394 122.820 0.044 0.000 1.948 97 A HA -0.400 3.879 4.320 -0.069 0.000 0.220 97 A C 1.876 179.408 177.584 -0.085 0.000 1.177 97 A CA 3.149 55.164 52.037 -0.036 0.000 0.636 97 A CB -0.867 18.146 19.000 0.021 0.000 0.815 97 A HN -0.042 8.207 8.150 0.165 0.000 0.449 98 T N -0.184 114.334 114.554 -0.060 0.000 2.821 98 T HA -0.366 3.960 4.350 -0.040 0.000 0.267 98 T C 2.300 176.951 174.700 -0.081 0.000 1.046 98 T CA 5.391 67.460 62.100 -0.052 0.000 1.139 98 T CB -0.245 68.606 68.868 -0.028 0.000 0.871 98 T HN -0.228 7.979 8.240 -0.030 0.014 0.454 99 E N 1.478 121.602 120.200 -0.127 0.000 2.072 99 E HA -0.187 4.113 4.350 -0.083 0.000 0.190 99 E C 2.305 178.791 176.600 -0.190 0.000 0.982 99 E CA 2.583 58.899 56.400 -0.141 0.000 0.803 99 E CB -0.503 29.111 29.700 -0.144 0.000 0.755 99 E HN -0.544 7.643 8.360 -0.132 0.093 0.453 100 V N -0.470 119.250 119.914 -0.323 0.000 2.252 100 V HA -0.572 3.382 4.120 -0.277 0.000 0.249 100 V C 1.682 177.712 176.094 -0.105 0.000 1.056 100 V CA 4.747 66.884 62.300 -0.272 0.000 1.022 100 V CB -0.964 30.666 31.823 -0.322 0.000 0.641 100 V HN 0.451 8.377 8.190 -0.440 0.000 0.445 101 R N -1.752 118.708 120.500 -0.066 0.000 2.096 101 R HA -0.359 3.996 4.340 0.024 0.000 0.235 101 R C 2.251 178.536 176.300 -0.025 0.000 1.127 101 R CA 3.354 59.447 56.100 -0.011 0.000 0.968 101 R CB -1.064 29.238 30.300 0.003 0.000 0.861 101 R HN -0.640 7.576 8.270 -0.089 0.000 0.440 102 A N 0.243 123.039 122.820 -0.040 0.000 1.902 102 A HA -0.196 4.112 4.320 -0.021 0.000 0.217 102 A C 2.392 179.958 177.584 -0.030 0.000 1.181 102 A CA 2.882 54.901 52.037 -0.031 0.000 0.623 102 A CB -0.648 18.333 19.000 -0.031 0.000 0.818 102 A HN -0.420 7.619 8.150 -0.056 0.077 0.443 103 V N -1.433 118.456 119.914 -0.041 0.000 2.343 103 V HA -0.449 3.660 4.120 -0.018 0.000 0.247 103 V C 2.265 178.340 176.094 -0.032 0.000 1.051 103 V CA 4.144 66.425 62.300 -0.031 0.000 1.036 103 V CB -0.687 31.114 31.823 -0.037 0.000 0.654 103 V HN 0.072 8.226 8.190 -0.060 0.000 0.451 104 I N -1.065 119.478 120.570 -0.044 0.000 2.226 104 I HA -0.515 3.612 4.170 -0.071 0.000 0.245 104 I C 1.837 177.925 176.117 -0.049 0.000 1.100 104 I CA 3.677 64.940 61.300 -0.061 0.000 1.374 104 I CB -0.317 37.636 38.000 -0.078 0.000 1.057 104 I HN -0.401 7.781 8.210 -0.047 0.000 0.413 105 K N -3.035 117.346 120.400 -0.032 0.000 2.288 105 K HA -0.280 4.023 4.320 -0.028 0.000 0.201 105 K C 1.782 178.371 176.600 -0.019 0.000 1.048 105 K CA 2.475 58.748 56.287 -0.023 0.000 0.956 105 K CB -0.220 32.272 32.500 -0.013 0.000 0.746 105 K HN -0.060 8.174 8.250 -0.027 0.000 0.461 106 N N -2.179 116.511 118.700 -0.017 0.000 2.331 106 N HA -0.135 4.601 4.740 -0.008 0.000 0.180 106 N C 0.038 175.544 175.510 -0.007 0.000 1.019 106 N CA 0.809 53.853 53.050 -0.009 0.000 0.881 106 N CB 0.563 39.048 38.487 -0.004 0.000 0.972 106 N HN -0.367 7.872 8.380 -0.020 0.129 0.435 107 K N -4.849 115.543 120.400 -0.014 0.000 3.150 107 K HA -0.392 3.913 4.320 -0.025 0.000 0.267 107 K C -0.682 175.925 176.600 0.012 0.000 1.028 107 K CA 1.017 57.296 56.287 -0.014 0.000 0.753 107 K CB -2.724 29.764 32.500 -0.021 0.000 1.288 107 K HN -0.548 7.554 8.250 -0.021 0.135 0.473 108 A N -1.679 121.159 122.820 0.030 0.000 1.873 108 A HA -0.180 4.167 4.320 0.045 0.000 0.215 108 A C -0.052 177.616 177.584 0.140 0.000 1.186 108 A CA 2.005 54.078 52.037 0.060 0.000 0.616 108 A CB 1.077 20.107 19.000 0.051 0.000 0.823 108 A HN -0.121 8.040 8.150 0.019 0.000 0.442 109 H N -3.451 115.612 119.070 -0.012 0.000 3.181 109 H HA 0.352 4.903 4.556 -0.008 0.000 0.331 109 H C -2.572 172.744 175.328 -0.019 0.000 0.988 109 H CA -2.057 53.985 56.048 -0.009 0.000 1.449 109 H CB 2.743 32.507 29.762 0.003 0.000 1.749 109 H HN -0.373 7.977 8.280 0.117 0.000 0.501 110 P HA -0.341 3.996 4.420 -0.138 0.000 0.215 110 P C 1.211 178.384 177.300 -0.210 0.000 1.163 110 P CA 2.469 65.442 63.100 -0.212 0.000 0.894 110 P CB 0.432 32.000 31.700 -0.219 0.000 0.791 111 K N -4.216 115.984 120.400 -0.333 0.000 2.211 111 K HA -0.256 3.991 4.320 -0.122 0.000 0.204 111 K C 2.281 178.860 176.600 -0.036 0.000 1.047 111 K CA 3.039 59.230 56.287 -0.160 0.000 0.935 111 K CB -0.443 31.974 32.500 -0.137 0.000 0.728 111 K HN 0.196 8.071 8.250 -0.625 0.000 0.452 112 V N -0.005 119.922 119.914 0.022 0.000 2.379 112 V HA -0.328 3.834 4.120 0.070 0.000 0.243 112 V C 1.575 177.673 176.094 0.007 0.000 1.035 112 V CA 3.544 65.885 62.300 0.068 0.000 1.035 112 V CB 0.260 32.167 31.823 0.141 0.000 0.673 112 V HN -0.291 7.733 8.190 -0.018 0.155 0.457 113 C N 0.750 120.035 119.300 -0.025 0.000 2.429 113 C HA -0.481 3.946 4.460 -0.054 0.000 0.277 113 C C 2.229 177.156 174.990 -0.105 0.000 1.262 113 C CA 5.550 64.528 59.018 -0.067 0.000 1.733 113 C CB -1.228 26.462 27.740 -0.083 0.000 2.010 113 C HN 0.423 8.639 8.230 -0.023 0.000 0.483 114 E N -0.799 119.339 120.200 -0.103 0.000 2.106 114 E HA -0.410 3.849 4.350 -0.152 0.000 0.192 114 E C 2.086 178.637 176.600 -0.082 0.000 0.984 114 E CA 3.313 59.647 56.400 -0.111 0.000 0.806 114 E CB -0.566 29.077 29.700 -0.095 0.000 0.750 114 E HN 0.585 8.780 8.360 -0.095 0.108 0.458 115 K N -0.235 120.134 120.400 -0.051 0.000 2.155 115 K HA -0.145 4.154 4.320 -0.036 0.000 0.203 115 K C 2.624 179.196 176.600 -0.047 0.000 1.052 115 K CA 1.935 58.203 56.287 -0.033 0.000 0.948 115 K CB -0.178 32.323 32.500 0.001 0.000 0.728 115 K HN -0.842 7.382 8.250 -0.043 0.000 0.448 116 L N -0.076 121.123 121.223 -0.040 0.000 2.056 116 L HA -0.325 3.996 4.340 -0.032 0.000 0.207 116 L C 1.458 178.303 176.870 -0.041 0.000 1.078 116 L CA 2.908 57.727 54.840 -0.036 0.000 0.749 116 L CB -0.220 41.827 42.059 -0.020 0.000 0.901 116 L HN 0.067 8.194 8.230 -0.036 0.082 0.433 117 K N -1.064 119.299 120.400 -0.061 0.000 2.032 117 K HA -0.525 3.922 4.320 0.211 0.000 0.209 117 K C 2.278 178.941 176.600 0.105 0.000 1.048 117 K CA 4.020 60.301 56.287 -0.009 0.000 0.927 117 K CB -0.350 31.935 32.500 -0.358 0.000 0.712 117 K HN 0.193 8.381 8.250 -0.104 0.000 0.441 118 S N -0.514 115.175 115.700 -0.018 0.000 2.370 118 S HA -0.277 4.203 4.470 0.017 0.000 0.226 118 S C 1.875 176.377 174.600 -0.164 0.000 1.033 118 S CA 3.672 61.847 58.200 -0.041 0.000 1.011 118 S CB -0.283 62.886 63.200 -0.053 0.000 0.852 118 S HN -0.513 7.764 8.310 -0.056 0.000 0.457 119 L N 1.891 122.927 121.223 -0.311 0.000 2.046 119 L HA -0.337 3.504 4.340 -0.831 0.000 0.208 119 L C 2.365 178.682 176.870 -0.922 0.000 1.077 119 L CA 2.821 57.166 54.840 -0.825 0.000 0.747 119 L CB -0.394 41.087 42.059 -0.965 0.000 0.896 119 L HN -0.574 7.524 8.230 -0.220 0.000 0.432 120 M N -1.873 117.513 119.600 -0.358 0.000 2.159 120 M HA -0.361 4.152 4.480 0.055 0.000 0.263 120 M C 2.399 178.692 176.300 -0.011 0.000 1.063 120 M CA 2.876 58.146 55.300 -0.050 0.000 1.110 120 M CB -1.124 31.550 32.600 0.124 0.000 1.374 120 M HN -0.386 7.775 8.290 -0.215 0.000 0.411 121 V N 0.001 119.900 119.914 -0.025 0.000 2.270 121 V HA -0.590 3.502 4.120 -0.047 0.000 0.245 121 V C 1.814 177.906 176.094 -0.004 0.000 1.043 121 V CA 4.701 66.995 62.300 -0.011 0.000 1.014 121 V CB -0.452 31.400 31.823 0.048 0.000 0.645 121 V HN -0.014 8.083 8.190 0.005 0.096 0.447 122 E N -0.467 119.698 120.200 -0.058 0.000 2.110 122 E HA -0.329 4.015 4.350 -0.009 0.000 0.193 122 E C 2.483 179.153 176.600 0.117 0.000 0.988 122 E CA 2.898 59.289 56.400 -0.015 0.000 0.804 122 E CB -0.763 28.912 29.700 -0.043 0.000 0.745 122 E HN -0.004 8.278 8.360 -0.128 0.000 0.458 123 W N -2.120 119.233 121.300 0.088 0.000 2.595 123 W HA -0.089 4.589 4.660 0.030 0.000 0.257 123 W C 2.038 178.661 176.519 0.173 0.000 1.267 123 W CA 0.686 58.136 57.345 0.175 0.000 1.300 123 W CB -0.996 28.709 29.460 0.409 0.000 1.120 123 W HN 0.153 8.328 8.180 -0.008 0.000 0.618 124 S N -2.270 113.622 115.700 0.320 0.000 2.425 124 S HA -0.147 4.531 4.470 0.347 0.000 0.225 124 S C 1.318 175.983 174.600 0.108 0.000 1.024 124 S CA 3.522 61.860 58.200 0.230 0.000 0.951 124 S CB 0.285 63.559 63.200 0.124 0.000 0.796 124 S HN -0.492 7.791 8.310 0.240 0.171 0.498 125 E N 0.788 121.008 120.200 0.034 0.000 2.201 125 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 125 E C 2.300 178.832 176.600 -0.112 0.000 0.957 125 E CA 1.940 58.325 56.400 -0.024 0.000 0.858 125 E CB -0.343 29.341 29.700 -0.027 0.000 0.816 125 E HN -0.819 7.470 8.360 0.042 0.096 0.475 126 E N -0.006 120.051 120.200 -0.238 0.000 2.208 126 E HA -0.193 3.942 4.350 -0.359 0.000 0.193 126 E C -0.476 175.674 176.600 -0.749 0.000 0.988 126 E CA 1.633 57.709 56.400 -0.540 0.000 0.828 126 E CB 0.239 29.471 29.700 -0.780 0.000 0.763 126 E HN 0.016 8.277 8.360 -0.164 0.000 0.478 127 F N -4.220 115.633 119.950 -0.163 0.000 2.835 127 F HA 0.322 4.731 4.527 -0.197 0.000 0.342 127 F C 0.105 175.855 175.800 -0.084 0.000 1.202 127 F CA -1.986 55.854 58.000 -0.266 0.000 1.240 127 F CB 0.276 38.758 39.000 -0.863 0.000 1.005 127 F HN -0.872 7.258 8.300 -0.226 0.035 0.507 128 Q N -0.228 119.619 119.800 0.078 0.000 2.436 128 Q HA -0.146 4.281 4.340 0.145 0.000 0.209 128 Q C 0.283 176.338 176.000 0.092 0.000 0.965 128 Q CA 1.922 57.784 55.803 0.097 0.000 0.910 128 Q CB -0.083 28.686 28.738 0.051 0.000 0.980 128 Q HN -0.707 7.501 8.270 -0.003 0.061 0.491 129 K N -2.209 118.242 120.400 0.086 0.000 2.469 129 K HA 0.100 4.459 4.320 0.064 0.000 0.201 129 K C -0.870 175.791 176.600 0.102 0.000 1.028 129 K CA -0.210 56.123 56.287 0.077 0.000 1.170 129 K CB -0.713 31.820 32.500 0.055 0.000 0.874 129 K HN -0.234 8.004 8.250 0.079 0.058 0.507 130 D N 0.197 120.684 120.400 0.144 0.000 2.391 130 D HA 0.378 5.092 4.640 0.123 0.000 0.245 130 D C -1.415 174.977 176.300 0.153 0.000 1.069 130 D CA -3.396 50.701 54.000 0.161 0.000 0.831 130 D CB 2.107 43.042 40.800 0.224 0.000 1.204 130 D HN -0.675 7.693 8.370 0.164 0.100 0.503 131 P HA -0.051 4.410 4.420 0.069 0.000 0.230 131 P C -0.543 176.797 177.300 0.066 0.000 1.158 131 P CA 1.614 64.758 63.100 0.073 0.000 0.769 131 P CB 0.602 32.331 31.700 0.048 0.000 0.807 132 Q N -5.282 114.571 119.800 0.088 0.000 2.373 132 Q HA -0.068 4.266 4.340 -0.009 0.000 0.210 132 Q C 0.933 176.925 176.000 -0.013 0.000 0.913 132 Q CA 1.460 57.277 55.803 0.023 0.000 0.911 132 Q CB -0.523 28.216 28.738 0.003 0.000 1.040 132 Q HN -0.051 8.231 8.270 0.132 0.067 0.521 133 F N 0.090 120.038 119.950 -0.003 0.000 2.789 133 F HA 0.031 4.556 4.527 -0.004 0.000 0.300 133 F C 0.827 176.657 175.800 0.049 0.000 1.132 133 F CA 1.921 59.932 58.000 0.018 0.000 1.404 133 F CB 0.434 39.463 39.000 0.049 0.000 1.114 133 F HN -0.850 7.553 8.300 0.333 0.098 0.584 134 S N 0.763 116.563 115.700 0.167 0.000 2.442 134 S HA -0.288 4.262 4.470 0.134 0.000 0.236 134 S C 1.369 176.005 174.600 0.062 0.000 1.007 134 S CA 3.284 61.550 58.200 0.110 0.000 0.965 134 S CB -0.396 62.849 63.200 0.076 0.000 0.773 134 S HN -0.331 8.010 8.310 0.148 0.058 0.504 135 L N 1.511 122.749 121.223 0.024 0.000 2.141 135 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 135 L C 1.109 177.982 176.870 0.005 0.000 1.094 135 L CA 3.024 57.860 54.840 -0.006 0.000 0.763 135 L CB 0.043 42.074 42.059 -0.046 0.000 0.908 135 L HN -0.830 7.364 8.230 0.012 0.044 0.437 136 I N -1.124 119.463 120.570 0.027 0.000 2.163 136 I HA -0.500 3.703 4.170 0.055 0.000 0.240 136 I C 1.792 177.942 176.117 0.055 0.000 1.081 136 I CA 2.443 63.789 61.300 0.076 0.000 1.353 136 I CB -1.364 36.757 38.000 0.202 0.000 1.054 136 I HN -0.274 7.808 8.210 0.026 0.144 0.407 137 S N 0.361 116.109 115.700 0.081 0.000 2.382 137 S HA -0.309 4.153 4.470 -0.013 0.000 0.228 137 S C 2.144 176.734 174.600 -0.016 0.000 1.027 137 S CA 3.377 61.592 58.200 0.025 0.000 0.991 137 S CB -0.332 62.902 63.200 0.057 0.000 0.823 137 S HN -0.629 7.762 8.310 0.135 0.000 0.469 138 A N 1.663 124.485 122.820 0.003 0.000 1.902 138 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 138 A C 1.963 179.532 177.584 -0.025 0.000 1.181 138 A CA 3.132 55.164 52.037 -0.009 0.000 0.623 138 A CB -0.802 18.199 19.000 0.002 0.000 0.818 138 A HN 0.085 8.239 8.150 0.025 0.011 0.443 139 T N 2.607 117.145 114.554 -0.027 0.000 2.821 139 T HA -0.273 4.064 4.350 -0.022 0.000 0.267 139 T C 1.953 176.610 174.700 -0.073 0.000 1.046 139 T CA 4.639 66.719 62.100 -0.033 0.000 1.139 139 T CB 0.090 68.948 68.868 -0.018 0.000 0.871 139 T HN -0.260 7.877 8.240 -0.015 0.094 0.454 140 I N 1.147 121.628 120.570 -0.147 0.000 2.202 140 I HA -0.418 3.538 4.170 -0.358 0.000 0.242 140 I C 1.577 177.573 176.117 -0.203 0.000 1.091 140 I CA 3.570 64.679 61.300 -0.320 0.000 1.368 140 I CB -0.122 37.550 38.000 -0.545 0.000 1.058 140 I HN -0.167 7.971 8.210 -0.120 0.000 0.410 141 K N -0.745 119.581 120.400 -0.124 0.000 2.097 141 K HA -0.399 3.877 4.320 -0.072 0.000 0.206 141 K C 2.237 178.816 176.600 -0.034 0.000 1.049 141 K CA 3.511 59.757 56.287 -0.067 0.000 0.933 141 K CB -0.498 31.976 32.500 -0.042 0.000 0.717 141 K HN 0.129 8.312 8.250 -0.112 0.000 0.442 142 S N -0.966 114.717 115.700 -0.029 0.000 2.461 142 S HA -0.087 4.577 4.470 -0.005 -0.197 0.228 142 S C 1.221 175.823 174.600 0.005 0.000 1.005 142 S CA 2.495 60.690 58.200 -0.009 0.000 0.942 142 S CB 0.585 63.780 63.200 -0.008 0.000 0.776 142 S HN -0.350 7.921 8.310 -0.040 0.014 0.514 143 M N -1.644 117.961 119.600 0.008 0.000 2.510 143 M HA 0.180 4.685 4.480 0.042 0.000 0.256 143 M C 1.294 177.645 176.300 0.085 0.000 1.132 143 M CA 2.139 57.469 55.300 0.051 0.000 1.105 143 M CB 0.834 33.484 32.600 0.084 0.000 1.375 143 M HN -0.527 7.615 8.290 -0.019 0.137 0.477 144 K N 1.250 121.688 120.400 0.065 0.000 2.057 144 K HA -0.174 4.499 4.320 0.171 -0.251 0.206 144 K C 2.980 179.618 176.600 0.062 0.000 1.050 144 K CA 3.191 59.534 56.287 0.093 0.000 0.935 144 K CB 0.010 32.542 32.500 0.053 0.000 0.715 144 K HN 0.092 8.220 8.250 0.015 0.131 0.439 145 E N -1.813 118.408 120.200 0.036 0.000 2.268 145 E HA -0.233 4.133 4.350 0.026 0.000 0.195 145 E C 1.093 177.709 176.600 0.026 0.000 0.995 145 E CA 2.219 58.634 56.400 0.026 0.000 0.836 145 E CB -0.802 28.907 29.700 0.015 0.000 0.763 145 E HN -0.610 7.766 8.360 0.026 0.000 0.491 146 E N -2.316 117.903 120.200 0.033 0.000 2.268 146 E HA -0.168 4.194 4.350 0.020 0.000 0.195 146 E C 0.364 176.980 176.600 0.027 0.000 0.995 146 E CA 0.397 56.814 56.400 0.028 0.000 0.836 146 E CB -0.116 29.604 29.700 0.032 0.000 0.763 146 E HN -0.160 8.055 8.360 0.040 0.169 0.491 147 G N -1.888 106.934 108.800 0.036 0.000 2.173 147 G HA2 -0.331 3.644 3.960 0.025 0.000 0.142 147 G HA3 -0.331 3.640 3.960 0.017 0.000 0.142 147 G C -0.936 173.982 174.900 0.030 0.000 1.019 147 G CA -0.380 44.736 45.100 0.027 0.000 0.699 147 G HN -0.208 7.938 8.290 0.047 0.173 0.495 148 I N 1.620 122.227 120.570 0.061 0.000 2.321 148 I HA 0.111 4.279 4.170 -0.002 0.000 0.291 148 I C -0.774 175.410 176.117 0.112 0.000 0.998 148 I CA -0.733 60.602 61.300 0.058 0.000 1.227 148 I CB 0.784 38.846 38.000 0.104 0.000 1.368 148 I HN -0.669 7.589 8.210 0.080 0.000 0.466 149 T N 6.807 121.369 114.554 0.014 0.000 2.922 149 T HA 0.193 4.634 4.350 0.151 0.000 0.285 149 T C -1.447 173.234 174.700 -0.033 0.000 1.005 149 T CA -1.086 61.047 62.100 0.055 0.000 1.061 149 T CB 1.179 70.049 68.868 0.004 0.000 1.007 149 T HN 0.323 8.533 8.240 -0.049 0.000 0.502 150 F N 1.789 121.728 119.950 -0.018 0.000 2.588 150 F HA 0.454 4.964 4.527 -0.028 0.000 0.314 150 F C -1.717 174.069 175.800 -0.023 0.000 1.069 150 F CA -3.282 54.704 58.000 -0.023 0.000 0.931 150 F CB 2.113 41.101 39.000 -0.020 0.000 1.260 150 F HN 0.173 8.626 8.300 0.255 0.000 0.465 151 P HA 0.360 4.804 4.420 0.041 0.000 0.279 151 P C -2.043 175.304 177.300 0.078 0.000 1.276 151 P CA -1.717 61.420 63.100 0.063 0.000 0.801 151 P CB -0.499 31.209 31.700 0.013 0.000 1.127 152 P HA 0.042 4.481 4.420 0.033 0.000 0.293 152 P C -0.145 177.167 177.300 0.019 0.000 1.298 152 P CA -0.837 62.280 63.100 0.028 0.000 0.757 152 P CB 0.903 32.612 31.700 0.016 0.000 1.262 153 A N -3.813 119.012 122.820 0.008 0.000 2.252 153 A HA 0.041 4.358 4.320 -0.006 0.000 0.213 153 A C 0.265 177.848 177.584 -0.003 0.000 1.188 153 A CA 0.578 52.614 52.037 -0.002 0.000 0.863 153 A CB 0.589 19.584 19.000 -0.008 0.000 0.893 153 A HN 0.316 8.470 8.150 0.007 0.000 0.495 154 G N -3.253 105.547 108.800 0.000 0.000 2.227 154 G HA2 -0.159 3.802 3.960 0.002 0.000 0.168 154 G HA3 -0.159 3.802 3.960 0.002 0.000 0.168 154 G C -0.080 174.820 174.900 -0.000 0.000 1.006 154 G CA -0.401 44.700 45.100 0.001 0.000 0.684 154 G HN -0.201 8.090 8.290 0.002 0.000 0.489 155 S N -0.130 115.568 115.700 -0.002 0.000 2.654 155 S HA 0.166 4.634 4.470 -0.003 0.000 0.283 155 S C -0.311 174.289 174.600 -0.001 0.000 1.180 155 S CA -0.716 57.482 58.200 -0.003 0.000 1.021 155 S CB 1.186 64.381 63.200 -0.007 0.000 1.018 155 S HN -0.480 7.829 8.310 -0.003 0.000 0.532 156 Q N 3.196 122.995 119.800 -0.001 0.000 2.264 156 Q HA -0.125 4.215 4.340 0.000 0.000 0.296 156 Q C -0.443 175.557 176.000 0.000 0.000 1.103 156 Q CA 0.566 56.369 55.803 -0.000 0.000 0.967 156 Q CB 0.599 29.337 28.738 -0.001 0.000 1.090 156 Q HN 0.258 8.527 8.270 -0.002 0.000 0.379 157 T N 4.257 118.812 114.554 0.002 0.000 2.910 157 T HA 0.065 4.416 4.350 0.003 0.000 0.293 157 T C -0.197 174.504 174.700 0.003 0.000 1.015 157 T CA -0.618 61.483 62.100 0.003 0.000 1.094 157 T CB 0.357 69.228 68.868 0.005 0.000 0.968 157 T HN 0.124 8.365 8.240 0.002 0.000 0.521 158 S N 4.856 120.557 115.700 0.003 0.000 2.645 158 S HA 0.161 4.632 4.470 0.002 0.000 0.266 158 S C 0.372 174.974 174.600 0.003 0.000 1.258 158 S CA -0.151 58.050 58.200 0.003 0.000 0.990 158 S CB 0.784 63.986 63.200 0.002 0.000 0.967 158 S HN -0.050 8.262 8.310 0.003 0.000 0.556 159 G N 0.600 109.402 108.800 0.003 0.000 2.606 159 G HA2 0.169 4.131 3.960 0.003 0.000 0.252 159 G HA3 0.169 4.130 3.960 0.002 0.000 0.252 159 G C -1.629 173.273 174.900 0.003 0.000 1.206 159 G CA -1.171 43.931 45.100 0.003 0.000 0.861 159 G HN 0.008 8.300 8.290 0.002 0.000 0.561 160 P HA 0.020 4.443 4.420 0.005 0.000 0.269 160 P C -0.813 176.490 177.300 0.004 0.000 1.215 160 P CA -0.503 62.599 63.100 0.004 0.000 0.780 160 P CB 0.862 32.564 31.700 0.004 0.000 0.898 161 S N 2.122 117.825 115.700 0.004 0.000 2.603 161 S HA 0.087 4.559 4.470 0.003 0.000 0.268 161 S C 0.738 175.340 174.600 0.003 0.000 1.317 161 S CA -0.059 58.144 58.200 0.004 0.000 1.012 161 S CB 0.297 63.500 63.200 0.004 0.000 0.926 161 S HN -0.006 8.307 8.310 0.005 0.000 0.539 162 S N 1.361 117.062 115.700 0.003 0.000 2.558 162 S HA -0.095 4.377 4.470 0.002 0.000 0.288 162 S C 0.475 175.077 174.600 0.003 0.000 1.318 162 S CA 1.186 59.388 58.200 0.003 0.000 1.056 162 S CB 0.383 63.584 63.200 0.002 0.000 0.853 162 S HN 0.012 8.323 8.310 0.003 0.000 0.505 163 G N 0.000 108.802 108.800 0.003 0.000 5.446 163 G HA2 0.000 nan 3.960 nan 0.000 0.244 163 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 163 G CA 0.000 45.102 45.100 0.003 0.000 0.502 163 G HN 0.000 8.291 8.290 0.002 0.000 0.925