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 1kqq_1_A DATA FIRST_RESID 3 DATA SEQUENCE GWSFEEQFKQ VRQLYEINDD PKRKEFLDDL FSFMQKRGTP INRLPIMAKS DATA SEQUENCE VLDLYELYNL VIARGGLVDV INKKLWQEII KGLHLPSSIT SAALTLRTQY DATA SEQUENCE MKYLYPYECE KKNLSTPAEL QAAIDGNRRE G 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.011 3.960 0.086 0.000 0.244 3 G C 0.000 174.987 174.900 0.145 0.000 0.946 3 G CA 0.000 45.150 45.100 0.083 0.000 0.502 4 W N 4.929 126.180 121.300 -0.082 0.000 2.351 4 W HA 0.328 4.911 4.660 -0.128 0.000 0.320 4 W C -1.836 174.548 176.519 -0.225 0.000 0.947 4 W CA -1.929 55.328 57.345 -0.146 0.000 1.565 4 W CB 0.341 29.707 29.460 -0.156 0.000 1.409 4 W HN -0.298 7.999 8.180 0.195 0.000 0.399 5 S N 5.109 120.587 115.700 -0.370 0.000 2.472 5 S HA 0.258 4.339 4.470 -0.647 0.000 0.303 5 S C 0.549 174.843 174.600 -0.509 0.000 1.099 5 S CA -1.652 56.263 58.200 -0.477 0.000 1.077 5 S CB 1.969 65.069 63.200 -0.166 0.000 1.031 5 S HN -0.472 7.945 8.310 -0.131 -0.186 0.487 6 F N 5.796 125.517 119.950 -0.383 0.000 2.161 6 F HA -0.351 4.043 4.527 -0.222 0.000 0.300 6 F C 1.692 177.450 175.800 -0.070 0.000 1.089 6 F CA 3.969 61.830 58.000 -0.231 0.000 1.282 6 F CB -0.163 38.704 39.000 -0.221 0.000 1.010 6 F HN 0.750 8.732 8.300 -0.530 0.000 0.485 7 E N -1.338 118.922 120.200 0.100 0.000 2.077 7 E HA -0.416 4.002 4.350 0.114 0.000 0.193 7 E C 2.265 178.937 176.600 0.121 0.000 0.989 7 E CA 3.223 59.677 56.400 0.091 0.000 0.800 7 E CB -0.608 29.102 29.700 0.017 0.000 0.746 7 E HN -0.261 8.130 8.360 0.068 0.010 0.452 8 E N -0.802 119.429 120.200 0.050 0.000 2.118 8 E HA -0.377 4.013 4.350 0.066 0.000 0.195 8 E C 2.896 179.543 176.600 0.078 0.000 0.992 8 E CA 2.826 59.259 56.400 0.056 0.000 0.804 8 E CB -0.304 29.411 29.700 0.025 0.000 0.741 8 E HN -0.644 7.645 8.360 0.001 0.072 0.458 9 Q N -1.668 118.176 119.800 0.073 0.000 2.172 9 Q HA -0.182 4.191 4.340 0.054 0.000 0.200 9 Q C 2.017 178.055 176.000 0.063 0.000 0.964 9 Q CA 2.330 58.172 55.803 0.065 0.000 0.855 9 Q CB -0.032 28.748 28.738 0.071 0.000 0.918 9 Q HN -0.491 7.708 8.270 0.038 0.094 0.444 10 F N 2.345 122.291 119.950 -0.007 0.000 2.095 10 F HA -0.496 4.016 4.527 -0.026 0.000 0.298 10 F C 1.324 177.136 175.800 0.020 0.000 1.104 10 F CA 4.285 62.282 58.000 -0.004 0.000 1.232 10 F CB 0.081 39.081 39.000 0.001 0.000 0.987 10 F HN 0.395 8.662 8.300 0.270 0.195 0.475 11 K N -2.312 118.200 120.400 0.186 0.000 2.097 11 K HA -0.428 3.942 4.320 0.083 0.000 0.206 11 K C 2.703 179.296 176.600 -0.011 0.000 1.049 11 K CA 3.591 59.930 56.287 0.087 0.000 0.933 11 K CB -0.503 32.073 32.500 0.127 0.000 0.717 11 K HN -0.340 8.082 8.250 0.287 0.000 0.442 12 Q N -1.355 118.444 119.800 -0.002 0.000 2.046 12 Q HA -0.220 4.127 4.340 0.011 0.000 0.200 12 Q C 2.757 178.745 176.000 -0.021 0.000 0.975 12 Q CA 2.906 58.708 55.803 -0.002 0.000 0.836 12 Q CB 0.112 28.860 28.738 0.016 0.000 0.896 12 Q HN -0.694 7.487 8.270 0.028 0.106 0.428 13 V N -3.165 116.703 119.914 -0.075 0.000 2.453 13 V HA -0.387 3.788 4.120 0.091 0.000 0.247 13 V C 1.543 177.662 176.094 0.042 0.000 1.048 13 V CA 3.324 65.619 62.300 -0.008 0.000 1.049 13 V CB -0.139 31.587 31.823 -0.161 0.000 0.672 13 V HN 0.313 8.430 8.190 -0.122 0.000 0.457 14 R N -0.195 120.197 120.500 -0.181 0.000 2.103 14 R HA -0.420 3.915 4.340 -0.009 0.000 0.242 14 R C 2.057 178.371 176.300 0.024 0.000 1.142 14 R CA 3.134 59.147 56.100 -0.144 0.000 0.960 14 R CB -0.649 29.421 30.300 -0.384 0.000 0.858 14 R HN 0.623 8.561 8.270 -0.363 0.114 0.439 15 Q N -2.347 117.449 119.800 -0.007 0.000 2.181 15 Q HA -0.246 4.107 4.340 0.022 0.000 0.205 15 Q C 2.619 178.621 176.000 0.004 0.000 0.980 15 Q CA 2.770 58.580 55.803 0.012 0.000 0.862 15 Q CB -0.325 28.418 28.738 0.009 0.000 0.905 15 Q HN -0.369 7.793 8.270 -0.038 0.086 0.429 16 L N -1.876 119.328 121.223 -0.031 0.000 2.109 16 L HA -0.279 4.012 4.340 -0.082 0.000 0.207 16 L C 1.827 178.571 176.870 -0.211 0.000 1.086 16 L CA 2.566 57.322 54.840 -0.139 0.000 0.760 16 L CB 0.041 41.969 42.059 -0.218 0.000 0.910 16 L HN -0.120 7.942 8.230 -0.012 0.161 0.437 17 Y N -4.298 116.009 120.300 0.013 0.000 2.337 17 Y HA -0.280 4.280 4.550 0.015 0.000 0.293 17 Y C 2.709 178.609 175.900 0.000 0.000 1.123 17 Y CA 2.568 60.671 58.100 0.005 0.000 1.201 17 Y CB -0.039 38.414 38.460 -0.011 0.000 1.011 17 Y HN -0.581 7.672 8.280 0.107 0.091 0.545 18 E N -0.512 119.771 120.200 0.138 0.000 2.150 18 E HA -0.375 4.027 4.350 0.088 0.000 0.193 18 E C 1.640 178.272 176.600 0.053 0.000 0.985 18 E CA 2.381 58.830 56.400 0.082 0.000 0.814 18 E CB -0.253 29.483 29.700 0.060 0.000 0.752 18 E HN -0.232 8.210 8.360 0.136 0.000 0.466 19 I N -2.398 118.194 120.570 0.037 0.000 2.182 19 I HA -0.458 3.726 4.170 0.023 0.000 0.248 19 I C 0.241 176.376 176.117 0.031 0.000 1.073 19 I CA 2.763 64.078 61.300 0.025 0.000 1.335 19 I CB 0.256 38.263 38.000 0.011 0.000 1.031 19 I HN -0.630 7.577 8.210 0.031 0.022 0.420 20 N N -3.839 114.884 118.700 0.038 0.000 3.322 20 N HA 0.025 4.785 4.740 0.033 0.000 0.233 20 N C -1.856 173.680 175.510 0.044 0.000 1.399 20 N CA -0.707 52.366 53.050 0.037 0.000 0.894 20 N CB 0.894 39.403 38.487 0.036 0.000 1.440 20 N HN -0.675 7.721 8.380 0.045 0.010 0.503 21 D N 0.560 120.982 120.400 0.038 0.000 2.741 21 D HA 0.017 4.685 4.640 0.047 0.000 0.233 21 D C -1.170 175.148 176.300 0.031 0.000 1.160 21 D CA 0.318 54.340 54.000 0.037 0.000 1.003 21 D CB -1.461 39.357 40.800 0.030 0.000 1.064 21 D HN 0.161 8.551 8.370 0.032 0.000 0.503 22 D N 2.200 122.616 120.400 0.027 0.000 2.472 22 D HA 0.345 4.995 4.640 0.017 0.000 0.234 22 D C -1.006 175.284 176.300 -0.017 0.000 1.088 22 D CA -3.246 50.760 54.000 0.009 0.000 0.882 22 D CB 1.909 42.717 40.800 0.014 0.000 1.037 22 D HN -0.718 7.726 8.370 0.033 -0.055 0.520 23 P HA -0.227 4.202 4.420 0.014 0.000 0.216 23 P C 0.823 178.096 177.300 -0.045 0.000 1.154 23 P CA 2.236 65.334 63.100 -0.005 0.000 0.865 23 P CB 0.167 31.870 31.700 0.005 0.000 0.789 24 K N -2.756 117.601 120.400 -0.071 0.000 2.057 24 K HA -0.283 3.993 4.320 -0.074 0.000 0.207 24 K C 1.969 178.345 176.600 -0.374 0.000 1.049 24 K CA 2.531 58.739 56.287 -0.132 0.000 0.931 24 K CB -0.355 32.108 32.500 -0.061 0.000 0.714 24 K HN 0.011 8.243 8.250 -0.041 -0.006 0.440 25 R N -1.460 118.737 120.500 -0.505 0.000 2.096 25 R HA -0.361 2.836 4.340 -1.905 0.000 0.235 25 R C 1.811 177.914 176.300 -0.328 0.000 1.127 25 R CA 3.418 59.021 56.100 -0.828 0.000 0.968 25 R CB -0.157 29.891 30.300 -0.420 0.000 0.861 25 R HN 0.549 9.015 8.270 -0.295 -0.373 0.440 26 K N -0.278 120.076 120.400 -0.077 0.000 2.032 26 K HA -0.342 4.204 4.320 0.377 0.000 0.209 26 K C 2.034 178.718 176.600 0.140 0.000 1.048 26 K CA 3.588 59.986 56.287 0.185 0.000 0.927 26 K CB -0.291 32.320 32.500 0.186 0.000 0.712 26 K HN -0.467 7.637 8.250 -0.078 0.099 0.441 27 E N -1.485 118.733 120.200 0.030 0.000 2.130 27 E HA -0.363 4.023 4.350 0.059 0.000 0.196 27 E C 2.358 178.961 176.600 0.006 0.000 0.998 27 E CA 3.060 59.477 56.400 0.029 0.000 0.806 27 E CB -0.320 29.385 29.700 0.007 0.000 0.738 27 E HN -0.621 7.730 8.360 -0.014 0.000 0.459 28 F N 1.503 121.309 119.950 -0.240 0.000 2.031 28 F HA -0.319 4.026 4.527 -0.302 0.000 0.295 28 F C 1.389 177.018 175.800 -0.284 0.000 1.133 28 F CA 4.124 61.933 58.000 -0.318 0.000 1.188 28 F CB 0.257 38.993 39.000 -0.441 0.000 0.974 28 F HN -0.677 7.485 8.300 -0.063 0.100 0.473 29 L N -1.544 119.667 121.223 -0.019 0.000 2.012 29 L HA -0.599 3.414 4.340 -0.545 0.000 0.210 29 L C 2.182 179.002 176.870 -0.084 0.000 1.073 29 L CA 3.637 58.321 54.840 -0.260 0.000 0.748 29 L CB -0.895 40.966 42.059 -0.330 0.000 0.891 29 L HN -0.144 8.125 8.230 0.065 0.000 0.431 30 D N -0.982 119.566 120.400 0.248 0.000 2.097 30 D HA -0.236 4.729 4.640 0.541 0.000 0.195 30 D C 2.764 179.158 176.300 0.157 0.000 0.989 30 D CA 3.169 57.362 54.000 0.322 0.000 0.827 30 D CB -0.641 40.296 40.800 0.228 0.000 0.966 30 D HN 0.385 8.805 8.370 0.266 0.110 0.456 31 D N 0.603 121.019 120.400 0.026 0.000 2.117 31 D HA -0.186 4.507 4.640 0.089 0.000 0.198 31 D C 2.294 178.606 176.300 0.019 0.000 0.982 31 D CA 2.519 56.537 54.000 0.030 0.000 0.828 31 D CB 0.271 41.077 40.800 0.010 0.000 0.967 31 D HN 0.179 8.414 8.370 -0.005 0.132 0.464 32 L N 0.353 121.417 121.223 -0.266 0.000 1.989 32 L HA -0.393 3.952 4.340 0.007 0.000 0.211 32 L C 1.438 178.243 176.870 -0.108 0.000 1.071 32 L CA 3.689 58.343 54.840 -0.310 0.000 0.749 32 L CB -0.442 41.116 42.059 -0.836 0.000 0.890 32 L HN 0.812 8.626 8.230 -0.470 0.134 0.431 33 F N -3.556 116.436 119.950 0.070 0.000 2.171 33 F HA -0.407 4.186 4.527 0.111 0.000 0.300 33 F C 2.162 178.034 175.800 0.121 0.000 1.090 33 F CA 3.396 61.463 58.000 0.111 0.000 1.293 33 F CB -0.855 38.223 39.000 0.131 0.000 1.013 33 F HN 0.089 8.104 8.300 -0.475 0.000 0.486 34 S N 0.474 116.342 115.700 0.280 0.000 2.345 34 S HA -0.361 4.221 4.470 0.187 0.000 0.219 34 S C 2.072 176.771 174.600 0.165 0.000 1.031 34 S CA 3.346 61.665 58.200 0.198 0.000 0.984 34 S CB 0.021 63.319 63.200 0.164 0.000 0.874 34 S HN -0.397 7.963 8.310 0.249 0.100 0.451 35 F N 3.581 123.527 119.950 -0.007 0.000 2.126 35 F HA -0.418 4.048 4.527 -0.101 0.000 0.299 35 F C 1.426 177.210 175.800 -0.028 0.000 1.096 35 F CA 3.455 61.405 58.000 -0.083 0.000 1.255 35 F CB 0.326 39.195 39.000 -0.219 0.000 0.997 35 F HN 0.566 8.899 8.300 0.285 0.138 0.479 36 M N -3.038 116.641 119.600 0.132 0.000 2.202 36 M HA -0.426 4.071 4.480 0.028 0.000 0.262 36 M C 2.085 178.384 176.300 -0.001 0.000 1.063 36 M CA 2.887 58.229 55.300 0.069 0.000 1.097 36 M CB -1.424 31.282 32.600 0.177 0.000 1.382 36 M HN 0.568 8.888 8.290 0.238 0.113 0.413 37 Q N -1.085 118.736 119.800 0.036 0.000 2.112 37 Q HA -0.316 4.061 4.340 0.062 0.000 0.206 37 Q C 2.144 178.108 176.000 -0.061 0.000 0.987 37 Q CA 3.218 59.038 55.803 0.028 0.000 0.858 37 Q CB -0.602 28.174 28.738 0.064 0.000 0.905 37 Q HN -0.319 7.885 8.270 0.088 0.118 0.420 38 K N -2.124 118.175 120.400 -0.169 0.000 2.057 38 K HA -0.248 3.982 4.320 -0.150 0.000 0.206 38 K C 2.591 179.045 176.600 -0.243 0.000 1.050 38 K CA 2.125 58.268 56.287 -0.239 0.000 0.935 38 K CB -0.102 32.152 32.500 -0.410 0.000 0.715 38 K HN -0.452 7.579 8.250 -0.197 0.101 0.439 39 R N -4.059 116.265 120.500 -0.293 0.000 2.120 39 R HA -0.161 4.059 4.340 -0.199 0.000 0.234 39 R C 1.397 177.646 176.300 -0.084 0.000 1.123 39 R CA 0.336 56.324 56.100 -0.187 0.000 0.975 39 R CB 0.031 30.252 30.300 -0.132 0.000 0.866 39 R HN -0.438 7.526 8.270 -0.367 0.086 0.446 40 G N -1.310 107.454 108.800 -0.059 0.000 2.175 40 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.244 40 G HA3 -0.305 3.635 3.960 -0.034 0.000 0.244 40 G C -0.429 174.463 174.900 -0.014 0.000 0.982 40 G CA 0.020 45.102 45.100 -0.030 0.000 0.641 40 G HN 0.107 8.244 8.290 -0.065 0.114 0.527 41 T N -0.038 114.520 114.554 0.007 0.000 3.154 41 T HA 0.377 4.732 4.350 0.007 0.000 0.381 41 T C -2.286 172.476 174.700 0.104 0.000 1.368 41 T CA -3.714 58.407 62.100 0.035 0.000 1.155 41 T CB 0.763 69.650 68.868 0.032 0.000 1.120 41 T HN -0.658 7.512 8.240 0.001 0.070 0.570 42 P HA 0.222 4.760 4.420 0.196 0.000 0.282 42 P C -0.627 176.772 177.300 0.164 0.000 1.249 42 P CA -1.123 62.063 63.100 0.143 0.000 0.806 42 P CB 1.249 33.010 31.700 0.102 0.000 0.984 43 I N 1.085 121.795 120.570 0.234 0.000 2.294 43 I HA -0.092 4.170 4.170 0.152 0.000 0.295 43 I C -0.274 175.918 176.117 0.125 0.000 1.098 43 I CA 0.098 61.498 61.300 0.167 0.000 1.277 43 I CB -0.788 37.318 38.000 0.176 0.000 1.434 43 I HN 0.086 8.483 8.210 0.311 0.000 0.498 44 N N 5.477 124.205 118.700 0.046 0.000 2.422 44 N HA -0.093 4.773 4.740 0.210 0.000 0.181 44 N C -0.991 174.572 175.510 0.088 0.000 1.080 44 N CA 0.646 53.734 53.050 0.062 0.000 0.893 44 N CB 0.840 39.215 38.487 -0.187 0.000 0.973 44 N HN 0.056 8.450 8.380 0.023 0.000 0.456 45 R N -2.659 117.862 120.500 0.036 0.000 2.542 45 R HA 0.188 4.551 4.340 0.039 0.000 0.284 45 R C -1.882 174.389 176.300 -0.048 0.000 1.167 45 R CA -0.553 55.557 56.100 0.017 0.000 1.000 45 R CB 2.340 32.652 30.300 0.020 0.000 1.229 45 R HN -0.564 7.656 8.270 0.013 0.057 0.416 46 L N 5.177 126.384 121.223 -0.026 0.000 2.416 46 L HA 0.170 4.413 4.340 -0.160 0.000 0.272 46 L C -1.290 175.526 176.870 -0.089 0.000 1.161 46 L CA -1.539 53.257 54.840 -0.075 0.000 0.845 46 L CB -0.620 41.441 42.059 0.004 0.000 1.119 46 L HN -0.024 8.214 8.230 0.013 0.000 0.464 47 P HA -0.059 4.338 4.420 -0.039 0.000 0.262 47 P C -1.554 175.735 177.300 -0.018 0.000 1.182 47 P CA 0.379 63.442 63.100 -0.061 0.000 0.761 47 P CB 0.228 31.902 31.700 -0.043 0.000 0.795 48 I N 0.883 121.453 120.570 0.000 0.000 2.525 48 I HA 0.410 4.725 4.170 0.008 -0.140 0.301 48 I C -0.180 175.946 176.117 0.016 0.000 0.992 48 I CA -1.100 60.205 61.300 0.009 0.000 1.162 48 I CB 2.758 40.765 38.000 0.012 0.000 1.332 48 I HN -0.132 8.081 8.210 0.004 0.000 0.458 49 M N 4.259 123.870 119.600 0.018 0.000 2.224 49 M HA 0.238 4.730 4.480 0.020 0.000 0.281 49 M C -1.356 174.958 176.300 0.022 0.000 1.025 49 M CA -0.251 55.062 55.300 0.022 0.000 0.954 49 M CB 3.858 36.474 32.600 0.028 0.000 1.639 49 M HN 1.188 9.357 8.290 0.018 0.132 0.461 50 A N 3.432 126.265 122.820 0.020 0.000 2.846 50 A HA -0.358 3.972 4.320 0.018 0.000 0.287 50 A C -0.666 176.930 177.584 0.019 0.000 1.469 50 A CA 1.256 53.305 52.037 0.020 0.000 0.757 50 A CB -1.945 17.070 19.000 0.025 0.000 1.033 50 A HN 0.781 8.942 8.150 0.018 0.000 0.516 51 K N -5.109 115.302 120.400 0.017 0.000 3.160 51 K HA -0.277 4.053 4.320 0.016 0.000 0.280 51 K C -1.385 175.226 176.600 0.018 0.000 1.154 51 K CA 0.909 57.206 56.287 0.017 0.000 0.822 51 K CB -1.533 30.977 32.500 0.016 0.000 1.239 51 K HN 0.482 8.736 8.250 0.017 0.006 0.489 52 S N -4.862 110.849 115.700 0.018 0.000 2.569 52 S HA 0.251 4.732 4.470 0.018 0.000 0.280 52 S C -1.436 173.174 174.600 0.016 0.000 1.111 52 S CA -1.906 56.305 58.200 0.018 0.000 0.887 52 S CB 2.885 66.098 63.200 0.021 0.000 1.095 52 S HN -0.954 7.212 8.310 0.019 0.155 0.476 53 V N -0.575 119.348 119.914 0.014 0.000 2.843 53 V HA 0.104 4.229 4.120 0.008 0.000 0.305 53 V C -0.807 175.293 176.094 0.009 0.000 1.065 53 V CA -0.388 61.918 62.300 0.010 0.000 1.116 53 V CB 0.434 32.262 31.823 0.008 0.000 0.968 53 V HN 0.212 8.410 8.190 0.015 0.000 0.487 54 L N 4.141 125.368 121.223 0.006 0.000 2.319 54 L HA 0.148 4.500 4.340 0.020 0.000 0.280 54 L C -0.932 175.941 176.870 0.004 0.000 1.099 54 L CA -0.893 53.955 54.840 0.012 0.000 0.828 54 L CB 1.440 43.511 42.059 0.018 0.000 1.150 54 L HN 0.204 8.433 8.230 -0.002 0.000 0.442 55 D N 7.508 127.911 120.400 0.005 0.000 2.385 55 D HA -0.040 4.591 4.640 -0.015 0.000 0.260 55 D C 1.108 177.396 176.300 -0.020 0.000 1.326 55 D CA 0.341 54.335 54.000 -0.009 0.000 1.023 55 D CB -1.264 39.533 40.800 -0.006 0.000 1.083 55 D HN 0.429 8.807 8.370 0.013 0.000 0.517 56 L N 2.659 123.879 121.223 -0.006 0.000 2.187 56 L HA -0.383 3.976 4.340 0.032 0.000 0.213 56 L C 1.233 178.042 176.870 -0.103 0.000 1.100 56 L CA 3.034 57.893 54.840 0.032 0.000 0.765 56 L CB -0.460 41.652 42.059 0.089 0.000 0.904 56 L HN -0.451 7.773 8.230 -0.010 0.000 0.437 57 Y N -0.265 119.770 120.300 -0.442 0.000 2.176 57 Y HA -0.376 2.731 4.550 -2.405 0.000 0.291 57 Y C 1.095 176.672 175.900 -0.539 0.000 1.122 57 Y CA 3.072 60.548 58.100 -1.040 0.000 1.128 57 Y CB -0.812 37.225 38.460 -0.704 0.000 1.005 57 Y HN -0.106 8.113 8.280 -0.041 0.037 0.509 58 E N -1.600 118.334 120.200 -0.444 0.000 2.110 58 E HA -0.386 3.580 4.350 -0.640 0.000 0.193 58 E C 2.336 178.769 176.600 -0.278 0.000 0.988 58 E CA 3.272 59.423 56.400 -0.416 0.000 0.804 58 E CB -0.630 28.965 29.700 -0.174 0.000 0.745 58 E HN 0.094 8.349 8.360 -0.175 0.000 0.458 59 L N -0.525 120.616 121.223 -0.137 0.000 2.042 59 L HA -0.356 3.989 4.340 0.009 0.000 0.210 59 L C 1.064 177.970 176.870 0.060 0.000 1.076 59 L CA 3.028 57.880 54.840 0.019 0.000 0.749 59 L CB -0.507 41.640 42.059 0.146 0.000 0.893 59 L HN -0.209 7.935 8.230 -0.126 0.010 0.432 60 Y N -0.458 119.755 120.300 -0.145 0.000 2.036 60 Y HA -0.490 4.229 4.550 0.281 0.000 0.273 60 Y C 1.655 177.436 175.900 -0.199 0.000 1.135 60 Y CA 3.708 61.764 58.100 -0.075 0.000 1.106 60 Y CB -0.423 37.841 38.460 -0.326 0.000 0.976 60 Y HN -0.617 7.556 8.280 -0.051 0.076 0.483 61 N N -1.386 117.119 118.700 -0.326 0.000 2.133 61 N HA -0.427 4.134 4.740 -0.298 0.000 0.193 61 N C 2.638 177.964 175.510 -0.307 0.000 1.012 61 N CA 3.169 56.006 53.050 -0.355 0.000 0.871 61 N CB -0.641 37.570 38.487 -0.459 0.000 1.011 61 N HN -0.436 7.680 8.380 -0.440 0.000 0.435 62 L N -1.323 119.738 121.223 -0.271 0.000 2.072 62 L HA -0.254 3.953 4.340 -0.223 0.000 0.205 62 L C 2.411 179.106 176.870 -0.291 0.000 1.079 62 L CA 3.105 57.801 54.840 -0.239 0.000 0.752 62 L CB -0.328 41.615 42.059 -0.192 0.000 0.906 62 L HN -0.343 7.715 8.230 -0.264 0.014 0.436 63 V N 0.241 119.968 119.914 -0.311 0.000 2.287 63 V HA -0.499 3.326 4.120 -0.491 0.000 0.248 63 V C 1.703 177.545 176.094 -0.419 0.000 1.053 63 V CA 4.766 66.810 62.300 -0.426 0.000 1.027 63 V CB -0.391 31.155 31.823 -0.462 0.000 0.646 63 V HN 0.214 8.198 8.190 -0.232 0.067 0.447 64 I N -1.524 118.764 120.570 -0.469 0.000 2.315 64 I HA -0.334 3.628 4.170 -0.347 0.000 0.248 64 I C 2.567 178.526 176.117 -0.263 0.000 1.117 64 I CA 0.238 61.304 61.300 -0.390 0.000 1.404 64 I CB -2.062 35.666 38.000 -0.454 0.000 1.071 64 I HN 0.381 8.150 8.210 -0.553 0.109 0.419 65 A N 0.709 123.377 122.820 -0.253 0.000 2.032 65 A HA -0.248 3.979 4.320 -0.155 0.000 0.221 65 A C 1.213 178.688 177.584 -0.182 0.000 1.165 65 A CA 2.926 54.850 52.037 -0.189 0.000 0.645 65 A CB -0.676 18.216 19.000 -0.181 0.000 0.807 65 A HN 0.171 7.956 8.150 -0.290 0.191 0.453 66 R N -4.005 116.361 120.500 -0.223 0.000 2.317 66 R HA 0.046 4.281 4.340 -0.174 0.000 0.208 66 R C -0.093 176.101 176.300 -0.177 0.000 0.914 66 R CA -1.251 54.724 56.100 -0.208 0.000 1.060 66 R CB 0.069 30.204 30.300 -0.275 0.000 1.015 66 R HN -0.693 7.275 8.270 -0.268 0.141 0.498 67 G N -3.226 105.470 108.800 -0.173 0.000 2.132 67 G HA2 -0.272 3.646 3.960 -0.119 0.000 0.228 67 G HA3 -0.272 3.623 3.960 -0.108 0.000 0.228 67 G C -0.450 174.370 174.900 -0.132 0.000 1.000 67 G CA 0.044 45.066 45.100 -0.131 0.000 0.693 67 G HN -0.066 7.879 8.290 -0.194 0.228 0.515 68 G N -2.672 106.019 108.800 -0.181 0.000 2.462 68 G HA2 -0.240 3.815 3.960 -0.144 0.000 0.424 68 G HA3 -0.240 3.659 3.960 -0.100 0.000 0.424 68 G C -1.085 173.685 174.900 -0.217 0.000 1.573 68 G CA -0.288 44.719 45.100 -0.155 0.000 0.913 68 G HN -0.770 7.381 8.290 -0.231 0.000 0.672 69 L N 3.353 124.432 121.223 -0.241 0.000 2.089 69 L HA -0.327 3.694 4.340 -0.532 0.000 0.213 69 L C 0.786 177.555 176.870 -0.168 0.000 1.079 69 L CA 3.461 58.109 54.840 -0.319 0.000 0.758 69 L CB 0.253 42.168 42.059 -0.240 0.000 0.891 69 L HN 0.704 9.136 8.230 -0.194 -0.319 0.433 70 V N -2.584 117.295 119.914 -0.058 0.000 2.332 70 V HA -0.498 3.642 4.120 0.034 0.000 0.248 70 V C 1.686 177.745 176.094 -0.059 0.000 1.055 70 V CA 4.074 66.367 62.300 -0.012 0.000 1.038 70 V CB -0.715 31.118 31.823 0.017 0.000 0.651 70 V HN -0.165 7.996 8.190 -0.029 0.013 0.450 71 D N -0.921 119.415 120.400 -0.108 0.000 2.149 71 D HA -0.273 4.318 4.640 -0.081 0.000 0.198 71 D C 2.384 178.578 176.300 -0.177 0.000 0.990 71 D CA 3.418 57.345 54.000 -0.123 0.000 0.839 71 D CB -0.756 39.960 40.800 -0.140 0.000 0.948 71 D HN -0.537 7.766 8.370 -0.113 0.000 0.460 72 V N -0.086 119.643 119.914 -0.310 0.000 2.343 72 V HA -0.358 3.531 4.120 -0.465 -0.048 0.247 72 V C 2.207 178.148 176.094 -0.255 0.000 1.051 72 V CA 3.193 65.174 62.300 -0.532 0.000 1.036 72 V CB -0.462 30.679 31.823 -1.136 0.000 0.654 72 V HN -0.834 7.062 8.190 -0.330 0.096 0.451 73 I N -0.214 120.373 120.570 0.028 0.000 2.133 73 I HA -0.652 3.925 4.170 0.679 0.000 0.238 73 I C 1.655 177.855 176.117 0.138 0.000 1.074 73 I CA 4.354 65.843 61.300 0.314 0.000 1.342 73 I CB -0.447 37.713 38.000 0.267 0.000 1.053 73 I HN -0.466 7.641 8.210 -0.039 0.079 0.404 74 N N -0.927 117.806 118.700 0.055 0.000 2.104 74 N HA -0.275 4.488 4.740 0.038 0.000 0.190 74 N C 1.750 177.269 175.510 0.014 0.000 1.024 74 N CA 2.681 55.748 53.050 0.027 0.000 0.853 74 N CB 0.115 38.604 38.487 0.004 0.000 1.008 74 N HN -0.236 8.165 8.380 0.035 0.000 0.424 75 K N -3.682 116.709 120.400 -0.016 0.000 2.393 75 K HA 0.095 4.407 4.320 -0.014 0.000 0.193 75 K C -1.066 175.526 176.600 -0.012 0.000 1.026 75 K CA -0.093 56.177 56.287 -0.028 0.000 1.064 75 K CB 0.629 33.090 32.500 -0.065 0.000 0.833 75 K HN -0.257 7.858 8.250 -0.040 0.111 0.521 76 K N -2.973 117.444 120.400 0.028 0.000 3.393 76 K HA -0.379 4.181 4.320 0.324 -0.045 0.272 76 K C -0.519 176.080 176.600 -0.001 0.000 1.004 76 K CA 0.594 56.956 56.287 0.125 0.000 0.764 76 K CB -2.666 29.913 32.500 0.131 0.000 1.373 76 K HN 0.141 8.159 8.250 0.037 0.255 0.458 77 L N -3.120 117.970 121.223 -0.222 0.000 2.629 77 L HA 0.133 4.397 4.340 -0.126 0.000 0.230 77 L C 0.981 177.693 176.870 -0.264 0.000 1.151 77 L CA -0.138 54.557 54.840 -0.241 0.000 0.924 77 L CB -0.538 41.339 42.059 -0.302 0.000 1.137 77 L HN -0.107 7.772 8.230 -0.368 0.130 0.457 78 W N -0.707 120.559 121.300 -0.058 0.000 2.363 78 W HA -0.424 4.199 4.660 -0.062 0.000 0.296 78 W C 1.423 177.911 176.519 -0.051 0.000 1.212 78 W CA 4.092 61.405 57.345 -0.053 0.000 1.260 78 W CB -0.928 28.509 29.460 -0.038 0.000 1.131 78 W HN 0.013 8.068 8.180 -0.044 0.099 0.530 79 Q N -2.492 117.407 119.800 0.165 0.000 2.112 79 Q HA -0.467 3.924 4.340 0.085 0.000 0.206 79 Q C 2.436 178.445 176.000 0.015 0.000 0.987 79 Q CA 4.002 59.850 55.803 0.075 0.000 0.858 79 Q CB -1.007 27.759 28.738 0.046 0.000 0.905 79 Q HN 0.268 8.645 8.270 0.179 0.000 0.420 80 E N -0.271 119.914 120.200 -0.025 0.000 2.072 80 E HA -0.277 4.034 4.350 -0.065 0.000 0.191 80 E C 2.554 179.105 176.600 -0.083 0.000 0.985 80 E CA 2.664 59.023 56.400 -0.070 0.000 0.801 80 E CB -0.347 29.293 29.700 -0.101 0.000 0.750 80 E HN -0.653 7.592 8.360 -0.030 0.097 0.452 81 I N 0.200 120.732 120.570 -0.063 0.000 2.163 81 I HA -0.511 3.602 4.170 -0.093 0.000 0.240 81 I C 2.037 178.152 176.117 -0.003 0.000 1.081 81 I CA 4.191 65.465 61.300 -0.043 0.000 1.353 81 I CB -0.148 37.855 38.000 0.006 0.000 1.054 81 I HN -0.633 7.450 8.210 -0.060 0.091 0.407 82 I N 0.047 120.655 120.570 0.063 0.000 2.118 82 I HA -0.675 3.530 4.170 0.059 0.000 0.241 82 I C 2.044 178.141 176.117 -0.033 0.000 1.070 82 I CA 4.659 65.986 61.300 0.045 0.000 1.327 82 I CB -0.482 37.561 38.000 0.072 0.000 1.034 82 I HN 0.846 8.994 8.210 0.120 0.134 0.405 83 K N -1.514 118.851 120.400 -0.057 0.000 2.103 83 K HA -0.137 4.130 4.320 -0.088 0.000 0.204 83 K C 3.532 179.942 176.600 -0.317 0.000 1.052 83 K CA 1.968 58.183 56.287 -0.120 0.000 0.945 83 K CB -0.777 31.681 32.500 -0.071 0.000 0.722 83 K HN 0.138 8.262 8.250 -0.028 0.109 0.443 84 G N 0.489 109.129 108.800 -0.266 0.000 2.475 84 G HA2 -0.253 3.481 3.960 -0.377 0.000 0.220 84 G HA3 -0.253 3.617 3.960 -0.229 -0.047 0.220 84 G C 0.603 175.176 174.900 -0.546 0.000 1.125 84 G CA 2.057 46.943 45.100 -0.358 0.000 0.755 84 G HN 0.486 8.551 8.290 -0.163 0.127 0.565 85 L N -2.810 118.200 121.223 -0.355 0.000 2.567 85 L HA 0.109 4.388 4.340 -0.103 0.000 0.225 85 L C -0.876 175.932 176.870 -0.103 0.000 1.119 85 L CA -0.487 54.245 54.840 -0.180 0.000 0.871 85 L CB 0.687 42.719 42.059 -0.045 0.000 1.036 85 L HN -0.671 7.390 8.230 -0.237 0.026 0.459 86 H N -5.195 113.879 119.070 0.005 0.000 2.880 86 H HA -0.318 4.271 4.556 0.007 -0.029 0.304 86 H C -0.644 174.690 175.328 0.011 0.000 1.259 86 H CA 0.627 56.679 56.048 0.007 0.000 1.153 86 H CB -3.451 26.312 29.762 0.003 0.000 1.395 86 H HN 0.129 7.853 8.280 -0.526 0.241 0.420 87 L N 1.148 122.406 121.223 0.059 0.000 2.439 87 L HA 0.093 4.470 4.340 0.062 0.000 0.269 87 L C -1.455 175.444 176.870 0.048 0.000 1.179 87 L CA -1.489 53.383 54.840 0.053 0.000 0.828 87 L CB 0.230 42.309 42.059 0.034 0.000 1.106 87 L HN -0.603 7.631 8.230 0.005 0.000 0.467 88 P HA 0.188 4.631 4.420 0.037 0.000 0.275 88 P C 0.523 177.837 177.300 0.024 0.000 1.227 88 P CA -0.631 62.489 63.100 0.033 0.000 0.781 88 P CB 0.699 32.416 31.700 0.028 0.000 0.906 89 S N 2.338 118.050 115.700 0.021 0.000 2.584 89 S HA -0.278 4.201 4.470 0.015 0.000 0.240 89 S C 0.622 175.228 174.600 0.011 0.000 0.975 89 S CA 1.710 59.919 58.200 0.015 0.000 0.949 89 S CB -0.725 62.484 63.200 0.014 0.000 0.761 89 S HN 0.299 8.623 8.310 0.023 0.000 0.536 90 S N -0.261 115.446 115.700 0.012 0.000 2.447 90 S HA -0.184 4.290 4.470 0.008 0.000 0.233 90 S C 0.329 174.933 174.600 0.006 0.000 1.006 90 S CA 1.699 59.904 58.200 0.009 0.000 0.957 90 S CB -0.036 63.170 63.200 0.011 0.000 0.773 90 S HN -0.415 7.791 8.310 0.016 0.114 0.507 91 I N 4.241 124.815 120.570 0.007 0.000 2.291 91 I HA 0.121 4.291 4.170 -0.001 0.000 0.290 91 I C 0.406 176.520 176.117 -0.005 0.000 1.050 91 I CA -0.332 60.969 61.300 0.001 0.000 1.245 91 I CB -0.226 37.776 38.000 0.004 0.000 1.405 91 I HN -0.667 7.516 8.210 0.010 0.033 0.478 92 T N 5.370 119.918 114.554 -0.010 0.000 2.985 92 T HA -0.118 4.225 4.350 -0.011 0.000 0.266 92 T C 0.813 175.495 174.700 -0.030 0.000 1.076 92 T CA 2.226 64.316 62.100 -0.015 0.000 1.135 92 T CB 0.341 69.200 68.868 -0.014 0.000 0.890 92 T HN 0.191 8.426 8.240 -0.008 0.000 0.480 93 S N 1.642 117.322 115.700 -0.034 0.000 2.602 93 S HA 0.234 4.661 4.470 -0.072 0.000 0.246 93 S C -0.493 174.066 174.600 -0.067 0.000 1.009 93 S CA -0.765 57.401 58.200 -0.058 0.000 1.052 93 S CB -0.464 62.707 63.200 -0.050 0.000 0.778 93 S HN -0.312 7.956 8.310 -0.025 0.027 0.455 94 A N 2.052 124.842 122.820 -0.051 0.000 1.835 94 A HA -0.303 4.004 4.320 -0.023 0.000 0.215 94 A C 1.022 178.548 177.584 -0.096 0.000 1.199 94 A CA 3.604 55.618 52.037 -0.038 0.000 0.615 94 A CB -0.755 18.243 19.000 -0.003 0.000 0.838 94 A HN -0.517 7.509 8.150 -0.038 0.101 0.444 95 A N -1.654 121.084 122.820 -0.138 0.000 1.884 95 A HA -0.342 3.806 4.320 -0.287 0.000 0.219 95 A C 1.864 179.089 177.584 -0.599 0.000 1.197 95 A CA 3.154 54.962 52.037 -0.381 0.000 0.637 95 A CB -1.314 17.456 19.000 -0.382 0.000 0.827 95 A HN 0.251 8.351 8.150 -0.083 0.000 0.450 96 L N -3.228 117.764 121.223 -0.385 0.000 2.042 96 L HA -0.373 3.720 4.340 -0.411 0.000 0.210 96 L C 1.995 178.726 176.870 -0.231 0.000 1.076 96 L CA 3.220 57.868 54.840 -0.320 0.000 0.749 96 L CB -0.278 41.670 42.059 -0.185 0.000 0.893 96 L HN -0.137 7.928 8.230 -0.276 0.000 0.432 97 T N 1.905 116.370 114.554 -0.148 0.000 2.746 97 T HA -0.425 3.906 4.350 -0.032 0.000 0.267 97 T C 2.406 177.087 174.700 -0.031 0.000 1.039 97 T CA 5.294 67.360 62.100 -0.057 0.000 1.142 97 T CB -0.185 68.670 68.868 -0.022 0.000 0.866 97 T HN 0.376 8.335 8.240 -0.141 0.196 0.444 98 L N 1.238 122.410 121.223 -0.085 0.000 2.044 98 L HA -0.207 4.499 4.340 0.177 -0.259 0.205 98 L C 2.357 179.230 176.870 0.006 0.000 1.075 98 L CA 3.188 58.059 54.840 0.052 0.000 0.747 98 L CB -0.394 41.757 42.059 0.152 0.000 0.903 98 L HN 0.606 8.541 8.230 -0.156 0.201 0.435 99 R N -0.851 119.343 120.500 -0.510 0.000 2.062 99 R HA -0.342 4.020 4.340 0.036 0.000 0.231 99 R C 2.208 178.498 176.300 -0.018 0.000 1.136 99 R CA 4.161 60.053 56.100 -0.345 0.000 0.948 99 R CB 0.056 29.944 30.300 -0.687 0.000 0.845 99 R HN 0.745 8.419 8.270 -0.795 0.118 0.430 100 T N 1.267 115.777 114.554 -0.074 0.000 2.652 100 T HA -0.449 3.888 4.350 -0.021 0.000 0.267 100 T C 1.743 176.488 174.700 0.074 0.000 1.039 100 T CA 5.010 67.106 62.100 -0.008 0.000 1.153 100 T CB -0.159 68.693 68.868 -0.027 0.000 0.863 100 T HN 0.367 8.392 8.240 -0.167 0.115 0.428 101 Q N 1.114 121.005 119.800 0.151 0.000 2.079 101 Q HA -0.364 4.149 4.340 0.289 0.000 0.200 101 Q C 2.003 178.219 176.000 0.360 0.000 0.974 101 Q CA 2.980 58.971 55.803 0.314 0.000 0.840 101 Q CB -0.514 28.440 28.738 0.361 0.000 0.898 101 Q HN -0.498 7.840 8.270 0.113 0.000 0.430 102 Y N 2.631 123.086 120.300 0.259 0.000 2.165 102 Y HA -0.501 4.262 4.550 0.355 0.000 0.286 102 Y C 1.790 177.842 175.900 0.252 0.000 1.155 102 Y CA 3.402 61.686 58.100 0.306 0.000 1.164 102 Y CB -0.049 38.622 38.460 0.352 0.000 0.978 102 Y HN -0.008 8.419 8.280 0.427 0.109 0.513 103 M N -2.852 116.988 119.600 0.400 0.000 2.073 103 M HA -0.548 4.107 4.480 0.292 0.000 0.258 103 M C 2.230 178.586 176.300 0.093 0.000 1.070 103 M CA 4.018 59.444 55.300 0.210 0.000 1.103 103 M CB 0.000 32.620 32.600 0.033 0.000 1.321 103 M HN -0.302 8.192 8.290 0.346 0.004 0.405 104 K N -3.199 117.139 120.400 -0.104 0.000 2.007 104 K HA -0.256 3.935 4.320 -0.214 0.000 0.206 104 K C 1.811 178.200 176.600 -0.351 0.000 1.047 104 K CA 2.700 58.767 56.287 -0.366 0.000 0.937 104 K CB 0.282 32.287 32.500 -0.825 0.000 0.718 104 K HN -0.658 7.536 8.250 -0.094 0.000 0.438 105 Y N -5.375 114.979 120.300 0.090 0.000 2.230 105 Y HA -0.057 4.536 4.550 0.073 0.000 0.294 105 Y C 1.713 177.635 175.900 0.037 0.000 1.120 105 Y CA 1.655 59.787 58.100 0.054 0.000 1.129 105 Y CB 0.403 38.871 38.460 0.014 0.000 1.040 105 Y HN -0.350 7.671 8.280 -0.433 0.000 0.519 106 L N -3.582 117.665 121.223 0.040 0.000 2.592 106 L HA 0.039 4.418 4.340 0.064 0.000 0.227 106 L C 0.896 177.915 176.870 0.249 0.000 1.127 106 L CA -0.257 54.508 54.840 -0.125 0.000 0.884 106 L CB -0.959 40.480 42.059 -1.033 0.000 1.065 106 L HN -0.547 7.680 8.230 -0.006 0.000 0.457 107 Y N 2.704 123.163 120.300 0.266 0.000 2.224 107 Y HA -0.089 4.770 4.550 0.516 0.000 0.289 107 Y C -0.982 175.102 175.900 0.307 0.000 1.146 107 Y CA 4.337 62.653 58.100 0.359 0.000 1.182 107 Y CB -2.378 36.226 38.460 0.239 0.000 0.983 107 Y HN -0.226 8.237 8.280 0.392 0.053 0.524 108 P HA -0.255 4.181 4.420 0.026 0.000 0.214 108 P C 0.983 178.453 177.300 0.282 0.000 1.162 108 P CA 2.802 66.010 63.100 0.181 0.000 0.874 108 P CB -0.579 31.280 31.700 0.266 0.000 0.784 109 Y N -1.547 118.883 120.300 0.217 0.000 2.128 109 Y HA -0.422 3.842 4.550 -0.476 0.000 0.284 109 Y C 2.301 178.249 175.900 0.080 0.000 1.154 109 Y CA 3.480 61.518 58.100 -0.104 0.000 1.149 109 Y CB -0.045 38.248 38.460 -0.278 0.000 0.976 109 Y HN -0.111 8.439 8.280 0.450 0.000 0.505 110 E N -0.917 119.603 120.200 0.533 0.000 2.072 110 E HA -0.327 4.366 4.350 0.571 0.000 0.191 110 E C 2.312 178.990 176.600 0.130 0.000 0.985 110 E CA 2.663 59.331 56.400 0.447 0.000 0.801 110 E CB 0.058 30.045 29.700 0.479 0.000 0.750 110 E HN -0.398 8.283 8.360 0.535 0.000 0.452 111 C N -2.017 117.240 119.300 -0.073 0.000 2.522 111 C HA -0.283 4.096 4.460 -0.135 0.000 0.280 111 C C 2.073 177.012 174.990 -0.085 0.000 1.303 111 C CA 3.825 62.710 59.018 -0.221 0.000 1.709 111 C CB 0.334 27.630 27.740 -0.739 0.000 2.071 111 C HN 0.137 8.189 8.230 -0.111 0.111 0.492 112 E N 0.292 120.474 120.200 -0.031 0.000 2.028 112 E HA -0.231 4.133 4.350 0.023 0.000 0.191 112 E C 1.571 178.185 176.600 0.024 0.000 0.988 112 E CA 2.561 58.987 56.400 0.044 0.000 0.799 112 E CB -0.143 29.673 29.700 0.194 0.000 0.755 112 E HN 0.443 8.652 8.360 -0.029 0.134 0.447 113 K N -2.825 117.557 120.400 -0.029 0.000 2.155 113 K HA -0.127 4.154 4.320 -0.065 0.000 0.203 113 K C 1.185 177.805 176.600 0.033 0.000 1.052 113 K CA 1.482 57.736 56.287 -0.056 0.000 0.948 113 K CB 0.382 32.786 32.500 -0.160 0.000 0.728 113 K HN -0.567 7.656 8.250 -0.046 0.000 0.448 114 K N -4.053 116.387 120.400 0.067 0.000 2.399 114 K HA 0.034 4.385 4.320 0.051 0.000 0.196 114 K C -0.653 175.961 176.600 0.024 0.000 1.117 114 K CA -0.682 55.640 56.287 0.058 0.000 0.965 114 K CB 1.116 33.665 32.500 0.083 0.000 0.983 114 K HN -0.619 7.680 8.250 0.082 0.000 0.531 115 N N -2.365 116.340 118.700 0.009 0.000 2.740 115 N HA -0.306 4.492 4.740 -0.024 -0.073 0.248 115 N C 0.285 175.795 175.510 0.001 0.000 1.062 115 N CA 0.793 53.840 53.050 -0.004 0.000 0.704 115 N CB -1.656 36.835 38.487 0.006 0.000 0.968 115 N HN -0.546 7.718 8.380 0.010 0.121 0.547 116 L N -4.367 116.854 121.223 -0.004 0.000 2.141 116 L HA -0.181 4.152 4.340 -0.013 0.000 0.209 116 L C 0.649 177.522 176.870 0.006 0.000 1.094 116 L CA 1.901 56.735 54.840 -0.010 0.000 0.763 116 L CB 0.114 42.152 42.059 -0.035 0.000 0.908 116 L HN -0.497 7.729 8.230 -0.006 0.000 0.437 117 S N -5.597 110.122 115.700 0.032 0.000 2.843 117 S HA 0.202 4.750 4.470 0.044 -0.051 0.301 117 S C -1.884 172.784 174.600 0.114 0.000 1.206 117 S CA -1.241 56.999 58.200 0.065 0.000 0.875 117 S CB 2.402 65.649 63.200 0.078 0.000 1.248 117 S HN -0.591 7.713 8.310 0.025 0.021 0.555 118 T N -3.298 111.341 114.554 0.142 0.000 2.916 118 T HA 0.739 5.221 4.350 0.221 0.000 0.292 118 T C -1.455 173.371 174.700 0.209 0.000 1.055 118 T CA -3.880 58.329 62.100 0.182 0.000 1.009 118 T CB 1.083 70.013 68.868 0.104 0.000 1.118 118 T HN -0.382 8.104 8.240 0.112 -0.178 0.497 119 P HA -0.234 4.126 4.420 -0.099 0.000 0.215 119 P C 0.593 177.897 177.300 0.007 0.000 1.153 119 P CA 2.890 66.011 63.100 0.035 0.000 0.853 119 P CB -0.317 31.393 31.700 0.018 0.000 0.788 120 A N -2.613 120.227 122.820 0.033 0.000 1.933 120 A HA -0.253 4.069 4.320 0.003 0.000 0.218 120 A C 2.537 180.133 177.584 0.019 0.000 1.175 120 A CA 2.952 54.999 52.037 0.017 0.000 0.628 120 A CB -0.866 18.147 19.000 0.022 0.000 0.814 120 A HN 0.400 8.574 8.150 0.055 0.009 0.444 121 E N -0.818 119.404 120.200 0.036 0.000 2.047 121 E HA -0.335 4.029 4.350 0.024 0.000 0.191 121 E C 2.390 179.008 176.600 0.030 0.000 0.987 121 E CA 2.645 59.066 56.400 0.034 0.000 0.799 121 E CB -0.099 29.628 29.700 0.045 0.000 0.752 121 E HN -0.727 7.567 8.360 0.053 0.098 0.449 122 L N 0.402 121.646 121.223 0.035 0.000 2.005 122 L HA -0.314 4.050 4.340 0.041 0.000 0.207 122 L C 1.905 178.769 176.870 -0.010 0.000 1.072 122 L CA 3.190 58.041 54.840 0.018 0.000 0.744 122 L CB -0.423 41.627 42.059 -0.016 0.000 0.895 122 L HN 0.001 8.264 8.230 0.054 0.000 0.433 123 Q N -2.062 117.717 119.800 -0.035 0.000 2.096 123 Q HA -0.445 3.868 4.340 -0.044 0.000 0.204 123 Q C 2.658 178.649 176.000 -0.013 0.000 0.982 123 Q CA 3.105 58.887 55.803 -0.035 0.000 0.850 123 Q CB -0.776 27.938 28.738 -0.040 0.000 0.901 123 Q HN 0.940 9.051 8.270 -0.043 0.133 0.422 124 A N -1.060 121.758 122.820 -0.004 0.000 1.933 124 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 124 A C 1.952 179.540 177.584 0.008 0.000 1.175 124 A CA 2.871 54.910 52.037 0.002 0.000 0.628 124 A CB -0.934 18.069 19.000 0.006 0.000 0.814 124 A HN 0.485 8.510 8.150 -0.002 0.124 0.444 125 A N -1.155 121.675 122.820 0.015 0.000 1.930 125 A HA -0.261 4.074 4.320 0.025 0.000 0.217 125 A C 2.103 179.704 177.584 0.027 0.000 1.175 125 A CA 2.797 54.851 52.037 0.028 0.000 0.627 125 A CB -0.774 18.253 19.000 0.045 0.000 0.815 125 A HN -0.020 7.935 8.150 0.015 0.204 0.443 126 I N -0.041 120.539 120.570 0.016 0.000 2.179 126 I HA -0.482 3.938 4.170 0.008 -0.245 0.242 126 I C 1.829 177.943 176.117 -0.005 0.000 1.088 126 I CA 4.133 65.434 61.300 0.002 0.000 1.357 126 I CB -0.022 37.969 38.000 -0.015 0.000 1.051 126 I HN 0.411 8.417 8.210 0.010 0.211 0.409 127 D N -0.758 119.638 120.400 -0.006 0.000 2.144 127 D HA -0.346 4.287 4.640 -0.012 0.000 0.199 127 D C 1.637 177.935 176.300 -0.003 0.000 0.984 127 D CA 3.383 57.378 54.000 -0.007 0.000 0.834 127 D CB 0.002 40.798 40.800 -0.007 0.000 0.955 127 D HN 0.159 8.525 8.370 -0.006 0.000 0.465 128 G N -2.889 105.913 108.800 0.004 0.000 2.432 128 G HA2 -0.186 3.777 3.960 0.004 0.000 0.219 128 G HA3 -0.186 3.781 3.960 0.011 0.000 0.219 128 G C 0.482 175.386 174.900 0.008 0.000 1.135 128 G CA 1.615 46.719 45.100 0.007 0.000 0.767 128 G HN 0.003 8.104 8.290 0.006 0.192 0.550 129 N N -1.119 117.587 118.700 0.009 0.000 2.402 129 N HA -0.097 4.648 4.740 0.009 0.000 0.174 129 N C 0.487 175.991 175.510 -0.009 0.000 1.027 129 N CA 0.450 53.504 53.050 0.006 0.000 0.891 129 N CB 1.051 39.547 38.487 0.015 0.000 1.016 129 N HN -0.465 7.804 8.380 0.011 0.118 0.439 130 R N 1.129 121.621 120.500 -0.013 0.000 2.679 130 R HA -0.210 4.113 4.340 -0.027 0.000 0.268 130 R C -0.472 175.819 176.300 -0.015 0.000 1.044 130 R CA 0.680 56.768 56.100 -0.020 0.000 1.105 130 R CB 0.592 30.879 30.300 -0.022 0.000 0.989 130 R HN 0.077 8.224 8.270 -0.010 0.117 0.447 131 R N 2.435 122.925 120.500 -0.017 0.000 2.623 131 R HA -0.132 4.201 4.340 -0.011 0.000 0.271 131 R C 1.185 177.478 176.300 -0.011 0.000 1.043 131 R CA 0.373 56.466 56.100 -0.013 0.000 1.083 131 R CB 0.061 30.353 30.300 -0.014 0.000 0.974 131 R HN 0.182 8.439 8.270 -0.020 0.000 0.436 132 E N 0.999 121.194 120.200 -0.009 0.000 2.338 132 E HA -0.197 4.148 4.350 -0.008 0.000 0.197 132 E C 0.504 177.099 176.600 -0.008 0.000 1.007 132 E CA 0.884 57.279 56.400 -0.008 0.000 0.849 132 E CB 0.305 30.001 29.700 -0.006 0.000 0.774 132 E HN 0.397 8.752 8.360 -0.008 0.000 0.506 133 G N 0.000 108.795 108.800 -0.009 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 133 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 133 G HN 0.000 8.236 8.290 -0.009 0.048 0.925