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 1j57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHGST KTNSEILEQL KQASDGLLFM SESEYPFEVF LWEGSAPPVT DATA SEQUENCE HEIVLQQTGH GQDAPFKVVD IDSFFSRATT PQDWYEDEEN AVVAKFQKLL DATA SEQUENCE EVIKSNLKNP QVYRLGEVEL DVYVIGETPA GNLAGISTKV VET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.414 4.480 -0.110 0.000 0.227 1 M C 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 H N -0.419 118.601 119.070 -0.084 0.000 2.679 2 H HA 0.013 4.511 4.556 -0.098 0.000 0.369 2 H C -1.008 174.292 175.328 -0.048 0.000 1.178 2 H CA 0.136 56.129 56.048 -0.093 0.000 1.419 2 H CB 0.645 30.325 29.762 -0.136 0.000 1.458 2 H HN -0.300 7.648 8.280 -0.552 0.000 0.605 3 H N 0.874 120.003 119.070 0.099 0.000 2.537 3 H HA -0.045 4.583 4.556 0.121 0.000 0.295 3 H C -0.179 175.344 175.328 0.326 0.000 1.054 3 H CA -0.310 55.829 56.048 0.153 0.000 1.156 3 H CB 0.084 29.911 29.762 0.109 0.000 1.468 3 H HN 0.335 8.721 8.280 0.177 0.000 0.551 4 H N -1.484 117.814 119.070 0.380 0.000 1.452 4 H HA -0.407 4.161 4.556 0.020 0.000 0.090 4 H C 0.275 175.697 175.328 0.157 0.000 2.539 4 H CA 1.156 57.326 56.048 0.205 0.000 1.901 4 H CB 0.092 29.988 29.762 0.222 0.000 2.257 4 H HN -0.463 8.100 8.280 0.642 0.103 0.961 5 H N 2.031 121.341 119.070 0.400 0.000 2.983 5 H HA 0.108 4.772 4.556 0.181 0.000 0.222 5 H C -0.784 174.657 175.328 0.187 0.000 1.828 5 H CA 0.991 57.168 56.048 0.215 0.000 1.309 5 H CB -1.549 28.290 29.762 0.128 0.000 1.644 5 H HN 0.230 8.887 8.280 0.628 0.000 0.561 6 H N -0.275 119.011 119.070 0.359 0.000 3.334 6 H HA 0.059 4.745 4.556 0.218 0.000 0.256 6 H C -1.809 173.682 175.328 0.272 0.000 1.162 6 H CA -0.197 56.029 56.048 0.296 0.000 1.030 6 H CB 1.737 31.690 29.762 0.317 0.000 2.151 6 H HN -0.356 8.140 8.280 0.499 0.083 0.742 7 H N 1.124 120.336 119.070 0.237 0.000 2.683 7 H HA -0.022 4.496 4.556 -0.063 0.000 0.339 7 H C 0.306 175.659 175.328 0.042 0.000 1.081 7 H CA 1.351 57.444 56.048 0.075 0.000 1.432 7 H CB 0.570 30.386 29.762 0.089 0.000 1.462 7 H HN -0.747 7.795 8.280 0.435 0.000 0.557 8 G N 6.601 115.160 108.800 -0.401 0.000 3.465 8 G HA2 -0.125 3.556 3.960 -0.464 0.000 0.196 8 G HA3 -0.125 3.727 3.960 -0.180 0.000 0.196 8 G C -0.251 174.551 174.900 -0.163 0.000 1.170 8 G CA -0.250 44.661 45.100 -0.314 0.000 0.887 8 G HN 0.231 8.272 8.290 -0.415 0.000 0.444 9 S N 5.938 121.602 115.700 -0.061 0.000 3.455 9 S HA 0.032 4.491 4.470 -0.018 0.000 0.288 9 S C -1.091 173.490 174.600 -0.032 0.000 1.231 9 S CA 0.856 59.048 58.200 -0.013 0.000 1.031 9 S CB -1.204 62.034 63.200 0.064 0.000 1.570 9 S HN -0.009 8.293 8.310 -0.014 0.000 0.519 10 T N 1.326 115.851 114.554 -0.048 0.000 2.840 10 T HA 0.253 4.592 4.350 -0.017 0.000 0.287 10 T C -0.645 174.049 174.700 -0.011 0.000 0.991 10 T CA -1.005 61.076 62.100 -0.031 0.000 0.964 10 T CB 1.240 70.082 68.868 -0.043 0.000 0.954 10 T HN -0.127 8.052 8.240 -0.060 0.026 0.438 11 K N 5.069 125.475 120.400 0.009 0.000 3.474 11 K HA 0.089 4.529 4.320 0.014 -0.111 0.117 11 K C -1.497 175.124 176.600 0.035 0.000 1.030 11 K CA 0.007 56.304 56.287 0.017 0.000 0.880 11 K CB 0.391 32.898 32.500 0.010 0.000 0.736 11 K HN 0.145 8.404 8.250 0.016 0.000 0.359 12 T N -1.981 112.598 114.554 0.042 0.000 2.681 12 T HA -0.129 4.263 4.350 0.069 0.000 0.333 12 T C 0.659 175.400 174.700 0.067 0.000 1.049 12 T CA -1.587 60.549 62.100 0.059 0.000 1.002 12 T CB 0.545 69.448 68.868 0.057 0.000 1.161 12 T HN -0.445 7.816 8.240 0.034 0.000 0.519 13 N N 0.477 119.228 118.700 0.086 0.000 2.430 13 N HA -0.457 4.344 4.740 0.101 0.000 0.186 13 N C 1.756 177.304 175.510 0.064 0.000 1.032 13 N CA 3.006 56.111 53.050 0.093 0.000 0.893 13 N CB -0.094 38.463 38.487 0.117 0.000 0.957 13 N HN 0.602 9.036 8.380 0.090 0.000 0.442 14 S N -0.371 115.362 115.700 0.054 0.000 2.359 14 S HA -0.306 4.188 4.470 0.040 0.000 0.222 14 S C 1.864 176.484 174.600 0.034 0.000 1.038 14 S CA 3.545 61.770 58.200 0.041 0.000 1.051 14 S CB -0.271 62.953 63.200 0.039 0.000 0.944 14 S HN 0.176 8.451 8.310 0.057 0.069 0.433 15 E N 1.385 121.603 120.200 0.031 0.000 2.122 15 E HA -0.163 4.338 4.350 0.019 -0.139 0.190 15 E C 2.462 179.075 176.600 0.021 0.000 0.977 15 E CA 2.324 58.737 56.400 0.022 0.000 0.820 15 E CB 0.217 29.926 29.700 0.016 0.000 0.770 15 E HN -0.664 7.717 8.360 0.034 0.000 0.462 16 I N -1.335 119.254 120.570 0.032 0.000 2.423 16 I HA -0.220 3.998 4.170 0.015 -0.038 0.254 16 I C 2.538 178.672 176.117 0.028 0.000 1.151 16 I CA 1.430 62.749 61.300 0.032 0.000 1.421 16 I CB -1.274 36.764 38.000 0.062 0.000 1.079 16 I HN 0.713 8.834 8.210 0.040 0.112 0.431 17 L N -3.767 117.476 121.223 0.034 0.000 2.209 17 L HA -0.013 4.340 4.340 0.022 0.000 0.207 17 L C 1.317 178.197 176.870 0.017 0.000 1.094 17 L CA 3.173 58.029 54.840 0.027 0.000 0.790 17 L CB -0.571 41.510 42.059 0.036 0.000 0.932 17 L HN 0.188 8.304 8.230 0.039 0.138 0.447 18 E N 0.489 120.699 120.200 0.017 0.000 2.006 18 E HA -0.417 3.941 4.350 0.013 0.000 0.192 18 E C 2.292 178.898 176.600 0.009 0.000 0.993 18 E CA 2.976 59.383 56.400 0.013 0.000 0.808 18 E CB -0.152 29.555 29.700 0.013 0.000 0.764 18 E HN -0.639 7.617 8.360 0.021 0.117 0.449 19 Q N -1.687 118.116 119.800 0.005 0.000 2.046 19 Q HA -0.199 4.143 4.340 0.004 0.000 0.200 19 Q C 2.518 178.521 176.000 0.005 0.000 0.975 19 Q CA 2.243 58.047 55.803 0.000 0.000 0.836 19 Q CB -0.670 28.062 28.738 -0.011 0.000 0.896 19 Q HN 0.114 8.387 8.270 0.005 0.000 0.428 20 L N -3.323 117.900 121.223 -0.000 0.000 2.375 20 L HA -0.123 4.231 4.340 0.024 0.000 0.215 20 L C 0.822 177.712 176.870 0.033 0.000 1.108 20 L CA 1.621 56.468 54.840 0.013 0.000 0.830 20 L CB 0.079 42.125 42.059 -0.021 0.000 0.959 20 L HN -0.822 7.405 8.230 -0.005 0.000 0.457 21 K N -4.250 116.157 120.400 0.013 0.000 2.262 21 K HA -0.055 4.265 4.320 0.000 0.000 0.200 21 K C 1.314 177.916 176.600 0.003 0.000 1.049 21 K CA 1.035 57.324 56.287 0.003 0.000 0.979 21 K CB 0.600 33.099 32.500 -0.002 0.000 0.773 21 K HN -0.780 7.475 8.250 0.009 0.000 0.474 22 Q N -1.342 118.464 119.800 0.010 0.000 2.134 22 Q HA -0.095 4.249 4.340 0.006 0.000 0.195 22 Q C 1.142 177.153 176.000 0.019 0.000 0.958 22 Q CA 2.067 57.877 55.803 0.011 0.000 0.840 22 Q CB 0.458 29.203 28.738 0.012 0.000 0.918 22 Q HN -0.372 7.906 8.270 0.012 0.000 0.467 23 A N -1.424 121.414 122.820 0.031 0.000 1.909 23 A HA 0.122 4.471 4.320 0.047 0.000 0.209 23 A C 1.917 179.547 177.584 0.077 0.000 1.247 23 A CA 1.402 53.470 52.037 0.051 0.000 0.660 23 A CB 0.713 19.744 19.000 0.051 0.000 0.910 23 A HN -0.444 7.723 8.150 0.028 0.000 0.465 24 S N -0.923 114.836 115.700 0.098 0.000 2.493 24 S HA -0.287 4.327 4.470 0.239 0.000 0.243 24 S C 1.046 175.720 174.600 0.123 0.000 0.991 24 S CA 2.813 61.133 58.200 0.201 0.000 0.957 24 S CB -0.177 63.171 63.200 0.247 0.000 0.756 24 S HN -0.517 7.836 8.310 0.072 0.000 0.521 25 D N -1.338 119.069 120.400 0.011 0.000 2.363 25 D HA -0.027 4.490 4.640 -0.206 0.000 0.226 25 D C 0.994 177.224 176.300 -0.116 0.000 1.020 25 D CA 0.937 54.876 54.000 -0.101 0.000 0.892 25 D CB -0.365 40.398 40.800 -0.062 0.000 0.900 25 D HN 0.108 8.428 8.370 0.030 0.068 0.531 26 G N -0.582 108.188 108.800 -0.051 0.000 2.510 26 G HA2 -0.026 3.912 3.960 -0.037 0.000 0.212 26 G HA3 -0.026 3.949 3.960 0.025 0.000 0.212 26 G C 0.589 175.455 174.900 -0.056 0.000 1.151 26 G CA 0.832 45.915 45.100 -0.027 0.000 0.817 26 G HN 0.071 8.152 8.290 0.002 0.210 0.534 27 L N 1.576 122.749 121.223 -0.084 0.000 2.968 27 L HA 0.159 4.507 4.340 0.012 0.000 0.235 27 L C -0.800 175.502 176.870 -0.947 0.000 1.323 27 L CA -1.142 53.566 54.840 -0.219 0.000 1.159 27 L CB -0.766 41.344 42.059 0.084 0.000 1.523 27 L HN -0.680 7.539 8.230 -0.018 0.000 0.468 28 L N -0.907 119.915 121.223 -0.667 0.000 2.415 28 L HA 0.018 3.675 4.340 -1.281 -0.085 0.269 28 L C -1.086 175.494 176.870 -0.483 0.000 1.244 28 L CA 0.142 54.513 54.840 -0.782 0.000 1.113 28 L CB -1.175 40.606 42.059 -0.464 0.000 1.352 28 L HN -0.920 6.969 8.230 -0.368 0.120 0.433 29 F N 0.688 120.566 119.950 -0.119 0.000 2.660 29 F HA 0.266 4.729 4.527 -0.106 0.000 0.352 29 F C -1.833 173.965 175.800 -0.003 0.000 1.257 29 F CA -2.643 55.321 58.000 -0.061 0.000 1.200 29 F CB 0.607 39.592 39.000 -0.024 0.000 1.473 29 F HN -0.488 6.931 8.300 -1.468 0.000 0.561 30 M N 0.147 119.833 119.600 0.144 0.000 3.069 30 M HA 0.164 4.853 4.480 0.164 -0.111 0.274 30 M C -1.526 174.894 176.300 0.199 0.000 1.146 30 M CA -0.591 54.838 55.300 0.215 0.000 0.807 30 M CB 4.074 36.916 32.600 0.403 0.000 1.621 30 M HN -0.636 7.702 8.290 -0.002 -0.050 0.521 31 S N -3.705 112.121 115.700 0.209 0.000 4.074 31 S HA -0.146 4.495 4.470 0.178 -0.065 0.636 31 S C -0.597 174.068 174.600 0.109 0.000 1.550 31 S CA 0.265 58.586 58.200 0.202 0.000 1.877 31 S CB -0.707 62.729 63.200 0.392 0.000 0.327 31 S HN 0.109 8.531 8.310 0.187 0.000 1.583 32 E N 0.045 120.319 120.200 0.125 0.000 2.501 32 E HA -0.210 4.167 4.350 0.046 0.000 0.203 32 E C -0.174 176.439 176.600 0.021 0.000 1.072 32 E CA 1.539 57.983 56.400 0.073 0.000 0.885 32 E CB -0.105 29.656 29.700 0.102 0.000 0.813 32 E HN 0.177 8.643 8.360 0.187 0.006 0.556 33 S N -3.576 112.112 115.700 -0.020 0.000 4.189 33 S HA -0.026 4.388 4.470 -0.094 0.000 0.273 33 S C -2.496 171.999 174.600 -0.175 0.000 1.014 33 S CA -0.356 57.755 58.200 -0.149 0.000 1.236 33 S CB 0.682 63.702 63.200 -0.300 0.000 1.789 33 S HN -0.220 8.019 8.310 0.046 0.099 0.553 34 E N 1.541 121.525 120.200 -0.359 0.000 2.141 34 E HA 0.190 4.523 4.350 -0.080 -0.030 0.259 34 E C -2.458 173.861 176.600 -0.468 0.000 0.883 34 E CA -0.860 55.386 56.400 -0.256 0.000 0.744 34 E CB 0.481 30.090 29.700 -0.152 0.000 1.150 34 E HN 0.113 8.169 8.360 -0.506 0.000 0.420 35 Y N 4.126 124.357 120.300 -0.114 0.000 2.545 35 Y HA 0.256 4.703 4.550 -0.171 0.000 0.348 35 Y C -2.609 173.035 175.900 -0.427 0.000 1.002 35 Y CA -2.640 55.342 58.100 -0.197 0.000 1.039 35 Y CB 3.496 41.877 38.460 -0.132 0.000 1.271 35 Y HN 0.026 8.364 8.280 -0.037 -0.080 0.467 36 P HA 0.150 3.997 4.420 -0.954 0.000 0.284 36 P C -1.684 175.348 177.300 -0.447 0.000 1.258 36 P CA -0.922 61.858 63.100 -0.534 0.000 0.824 36 P CB 0.892 32.431 31.700 -0.268 0.000 1.038 37 F N 0.690 120.589 119.950 -0.084 0.000 2.445 37 F HA 0.358 4.997 4.527 -0.158 -0.207 0.359 37 F C 0.124 175.831 175.800 -0.156 0.000 1.101 37 F CA -1.538 56.398 58.000 -0.106 0.000 1.177 37 F CB -0.173 38.837 39.000 0.017 0.000 1.110 37 F HN -0.110 7.606 8.300 -0.974 0.000 0.522 38 E N 3.412 123.561 120.200 -0.085 0.000 2.134 38 E HA 0.240 4.524 4.350 -0.109 0.000 0.278 38 E C -1.071 175.305 176.600 -0.374 0.000 0.959 38 E CA -1.375 54.912 56.400 -0.188 0.000 0.783 38 E CB 2.399 31.980 29.700 -0.199 0.000 1.095 38 E HN 0.497 8.671 8.360 -0.113 0.119 0.399 39 V N 2.219 122.001 119.914 -0.220 0.000 2.834 39 V HA 0.146 4.209 4.120 -0.326 -0.139 0.301 39 V C -1.387 174.683 176.094 -0.041 0.000 1.066 39 V CA -1.185 60.999 62.300 -0.193 0.000 1.052 39 V CB 1.226 33.032 31.823 -0.028 0.000 1.021 39 V HN 0.233 8.355 8.190 -0.112 0.000 0.480 40 F N -0.660 119.398 119.950 0.179 0.000 2.650 40 F HA 0.364 4.999 4.527 0.181 0.000 0.310 40 F C -2.227 173.802 175.800 0.381 0.000 1.112 40 F CA -3.611 54.550 58.000 0.268 0.000 0.986 40 F CB 1.425 40.651 39.000 0.376 0.000 1.285 40 F HN -0.585 7.833 8.300 0.369 0.103 0.440 41 L N 1.327 122.834 121.223 0.472 0.000 2.367 41 L HA 0.139 4.832 4.340 0.341 -0.148 0.275 41 L C -1.297 175.724 176.870 0.251 0.000 1.129 41 L CA 0.308 55.338 54.840 0.316 0.000 0.839 41 L CB 1.038 43.188 42.059 0.152 0.000 1.133 41 L HN 0.189 8.637 8.230 0.363 0.000 0.453 42 W N 4.803 126.102 121.300 -0.002 0.000 2.900 42 W HA 0.212 4.806 4.660 -0.110 0.000 0.336 42 W C -0.579 175.916 176.519 -0.040 0.000 1.064 42 W CA -0.773 56.529 57.345 -0.072 0.000 1.237 42 W CB 3.016 32.405 29.460 -0.118 0.000 1.391 42 W HN -0.036 8.274 8.180 0.385 0.101 0.468 43 E N 3.593 123.827 120.200 0.057 0.000 2.502 43 E HA -0.110 4.277 4.350 0.061 0.000 0.194 43 E C 0.533 177.182 176.600 0.082 0.000 1.062 43 E CA 1.873 58.297 56.400 0.041 0.000 0.867 43 E CB 0.087 29.765 29.700 -0.036 0.000 0.888 43 E HN 0.512 8.804 8.360 -0.113 0.000 0.510 44 G N -2.613 106.296 108.800 0.182 0.000 2.921 44 G HA2 0.110 4.122 3.960 0.088 0.000 0.213 44 G HA3 0.110 4.199 3.960 0.215 0.000 0.213 44 G C -0.618 174.369 174.900 0.145 0.000 1.143 44 G CA -0.750 44.450 45.100 0.166 0.000 0.764 44 G HN -0.211 8.181 8.290 0.297 0.076 0.542 45 S N 0.326 116.148 115.700 0.204 0.000 2.658 45 S HA -0.323 4.200 4.470 0.089 0.000 0.249 45 S C -0.813 173.850 174.600 0.105 0.000 1.363 45 S CA 1.046 59.328 58.200 0.138 0.000 0.964 45 S CB 0.821 64.127 63.200 0.178 0.000 0.973 45 S HN -0.906 7.432 8.310 0.309 0.157 0.588 46 A N -0.071 122.810 122.820 0.101 0.000 2.437 46 A HA -0.060 4.308 4.320 0.080 0.000 0.686 46 A C -2.918 174.701 177.584 0.057 0.000 0.140 46 A CA -0.413 51.670 52.037 0.077 0.000 0.026 46 A CB -1.449 17.588 19.000 0.063 0.000 3.974 46 A HN -0.132 8.088 8.150 0.116 0.000 0.548 47 P HA 0.294 4.672 4.420 -0.071 0.000 0.269 47 P C -1.983 175.288 177.300 -0.048 0.000 1.263 47 P CA -1.010 62.072 63.100 -0.030 0.000 0.813 47 P CB -0.467 31.224 31.700 -0.015 0.000 0.868 48 P HA 0.214 4.618 4.420 -0.027 0.000 0.311 48 P C 0.038 177.296 177.300 -0.069 0.000 1.351 48 P CA -0.890 62.183 63.100 -0.046 0.000 0.841 48 P CB 0.934 32.619 31.700 -0.025 0.000 2.109 49 V N -1.144 118.739 119.914 -0.052 0.000 2.358 49 V HA -0.199 3.895 4.120 -0.042 0.000 0.246 49 V C -0.233 175.816 176.094 -0.074 0.000 1.047 49 V CA 2.170 64.441 62.300 -0.047 0.000 1.035 49 V CB 0.292 32.100 31.823 -0.025 0.000 0.658 49 V HN 0.260 8.428 8.190 -0.037 0.000 0.452 50 T N -4.944 109.555 114.554 -0.092 0.000 2.893 50 T HA 0.121 4.330 4.350 -0.235 0.000 0.337 50 T C -1.843 172.796 174.700 -0.102 0.000 1.587 50 T CA -0.904 61.122 62.100 -0.123 0.000 1.066 50 T CB 2.421 71.284 68.868 -0.009 0.000 1.414 50 T HN -0.844 7.355 8.240 -0.069 0.000 0.488 51 H N 3.461 122.575 119.070 0.073 0.000 3.681 51 H HA -0.168 4.466 4.556 0.130 0.000 0.242 51 H C -0.529 174.897 175.328 0.164 0.000 1.428 51 H CA 1.609 57.724 56.048 0.111 0.000 1.560 51 H CB -1.708 28.098 29.762 0.073 0.000 1.762 51 H HN 0.539 8.658 8.280 -0.269 0.000 0.592 52 E N -2.892 117.460 120.200 0.254 0.000 1.569 52 E HA -0.099 4.491 4.350 0.399 0.000 0.189 52 E C -0.108 176.524 176.600 0.054 0.000 0.816 52 E CA 0.184 56.720 56.400 0.227 0.000 1.107 52 E CB 0.904 30.705 29.700 0.168 0.000 3.673 52 E HN 0.173 8.622 8.360 0.177 0.017 0.629 53 I N 1.826 122.406 120.570 0.016 0.000 2.208 53 I HA -0.361 3.801 4.170 -0.014 0.000 0.245 53 I C 1.125 177.166 176.117 -0.126 0.000 1.097 53 I CA 3.359 64.638 61.300 -0.035 0.000 1.363 53 I CB -0.549 37.438 38.000 -0.020 0.000 1.051 53 I HN 0.008 8.247 8.210 0.049 0.000 0.413 54 V N -1.634 118.104 119.914 -0.292 0.000 2.439 54 V HA -0.516 3.469 4.120 -0.226 0.000 0.253 54 V C 1.657 177.431 176.094 -0.533 0.000 1.074 54 V CA 4.166 66.144 62.300 -0.538 0.000 1.076 54 V CB -0.038 31.020 31.823 -1.277 0.000 0.664 54 V HN -0.162 7.883 8.190 -0.231 0.006 0.461 55 L N -1.789 119.154 121.223 -0.467 0.000 1.976 55 L HA -0.361 3.756 4.340 -0.372 0.000 0.209 55 L C 2.525 179.334 176.870 -0.102 0.000 1.071 55 L CA 3.304 57.989 54.840 -0.259 0.000 0.746 55 L CB -0.950 41.080 42.059 -0.050 0.000 0.890 55 L HN -0.383 7.440 8.230 -0.420 0.155 0.432 56 Q N -3.910 115.912 119.800 0.038 0.000 2.325 56 Q HA -0.385 4.248 4.340 0.489 0.000 0.211 56 Q C 0.890 177.004 176.000 0.190 0.000 0.988 56 Q CA 2.620 58.551 55.803 0.213 0.000 0.887 56 Q CB -1.406 27.384 28.738 0.088 0.000 0.915 56 Q HN 0.132 8.405 8.270 0.004 0.000 0.440 57 Q N -5.171 114.645 119.800 0.027 0.000 2.269 57 Q HA -0.092 4.263 4.340 0.027 0.000 0.201 57 Q C 1.012 176.980 176.000 -0.053 0.000 0.946 57 Q CA 1.318 57.127 55.803 0.010 0.000 0.877 57 Q CB 0.327 29.090 28.738 0.042 0.000 0.963 57 Q HN -0.483 7.608 8.270 -0.032 0.160 0.472 58 T N -0.277 114.190 114.554 -0.145 0.000 3.535 58 T HA 0.051 4.300 4.350 -0.168 0.000 0.223 58 T C 0.443 174.913 174.700 -0.383 0.000 0.933 58 T CA 0.586 62.542 62.100 -0.240 0.000 1.445 58 T CB 0.911 69.532 68.868 -0.411 0.000 1.286 58 T HN -0.065 7.943 8.240 -0.168 0.131 0.436 59 G N -2.198 106.319 108.800 -0.472 0.000 3.274 59 G HA2 0.176 3.676 3.960 -0.765 0.000 0.250 59 G HA3 0.176 3.959 3.960 -0.294 0.000 0.250 59 G C -1.314 173.107 174.900 -0.798 0.000 1.024 59 G CA -0.615 44.114 45.100 -0.618 0.000 0.840 59 G HN -0.396 7.662 8.290 -0.387 0.000 0.522 60 H N -2.808 116.244 119.070 -0.029 0.000 3.115 60 H HA -0.350 4.194 4.556 -0.033 -0.008 0.298 60 H C 0.985 176.332 175.328 0.031 0.000 0.859 60 H CA -0.755 55.286 56.048 -0.011 0.000 0.932 60 H CB -2.368 27.388 29.762 -0.009 0.000 1.548 60 H HN -0.085 7.865 8.280 -0.392 0.095 0.323 61 G N 2.144 111.020 108.800 0.128 0.000 2.450 61 G HA2 -0.368 3.804 3.960 0.152 0.000 0.220 61 G HA3 -0.368 3.655 3.960 0.163 0.035 0.220 61 G C 0.382 175.351 174.900 0.116 0.000 1.130 61 G CA 1.703 46.889 45.100 0.143 0.000 0.760 61 G HN 0.759 9.109 8.290 0.100 0.000 0.557 62 Q N -3.061 116.806 119.800 0.110 0.000 2.515 62 Q HA -0.052 4.319 4.340 0.052 0.000 0.214 62 Q C -0.780 175.261 176.000 0.067 0.000 0.971 62 Q CA 0.777 56.623 55.803 0.071 0.000 0.952 62 Q CB -1.046 27.724 28.738 0.054 0.000 0.999 62 Q HN 0.012 8.337 8.270 0.125 0.020 0.524 63 D N -3.329 117.142 120.400 0.118 0.000 2.480 63 D HA 0.085 4.766 4.640 0.067 0.000 0.276 63 D C -1.497 174.902 176.300 0.164 0.000 1.294 63 D CA 0.119 54.192 54.000 0.122 0.000 0.829 63 D CB 3.117 43.977 40.800 0.100 0.000 1.242 63 D HN -0.076 8.144 8.370 0.154 0.241 0.513 64 A N 0.017 122.928 122.820 0.152 0.000 2.282 64 A HA 0.417 4.814 4.320 0.129 0.000 0.324 64 A C -2.082 175.571 177.584 0.115 0.000 1.119 64 A CA -2.841 49.274 52.037 0.131 0.000 0.880 64 A CB 0.798 19.867 19.000 0.115 0.000 1.294 64 A HN -0.472 7.620 8.150 0.143 0.144 0.493 65 P HA -0.110 4.364 4.420 0.090 0.000 0.222 65 P C -1.604 175.804 177.300 0.179 0.000 1.147 65 P CA 1.202 64.389 63.100 0.145 0.000 0.790 65 P CB 0.737 32.544 31.700 0.179 0.000 0.780 66 F N -3.984 116.012 119.950 0.076 0.000 2.691 66 F HA 0.076 4.646 4.527 0.073 0.000 0.334 66 F C -2.099 173.758 175.800 0.095 0.000 1.107 66 F CA -1.524 56.526 58.000 0.085 0.000 0.991 66 F CB 3.557 42.616 39.000 0.098 0.000 1.400 66 F HN -0.827 7.589 8.300 0.274 0.049 0.503 67 K N -2.663 117.924 120.400 0.313 0.000 2.246 67 K HA 0.340 4.770 4.320 0.185 0.000 0.239 67 K C -1.992 174.804 176.600 0.327 0.000 1.089 67 K CA -2.537 53.886 56.287 0.227 0.000 0.892 67 K CB 3.076 35.620 32.500 0.073 0.000 1.334 67 K HN -0.066 8.517 8.250 0.555 0.000 0.507 68 V N 1.038 121.102 119.914 0.250 0.000 2.432 68 V HA -0.062 4.284 4.120 0.264 -0.068 0.275 68 V C -0.788 175.381 176.094 0.125 0.000 1.043 68 V CA -0.425 62.012 62.300 0.229 0.000 0.925 68 V CB 0.425 32.425 31.823 0.295 0.000 0.985 68 V HN 0.160 8.470 8.190 0.200 0.000 0.466 69 V N 6.501 126.459 119.914 0.073 0.000 3.438 69 V HA 0.336 4.503 4.120 0.079 0.000 0.298 69 V C -1.433 174.642 176.094 -0.032 0.000 1.148 69 V CA -2.301 60.040 62.300 0.068 0.000 0.994 69 V CB 1.713 33.637 31.823 0.169 0.000 1.236 69 V HN 0.044 8.152 8.190 0.045 0.109 0.455 70 D N -2.367 118.045 120.400 0.021 0.000 2.601 70 D HA 0.242 4.882 4.640 -0.091 -0.054 0.230 70 D C 0.213 176.572 176.300 0.098 0.000 1.106 70 D CA -1.287 52.706 54.000 -0.011 0.000 0.873 70 D CB 3.954 44.732 40.800 -0.037 0.000 1.515 70 D HN -0.337 8.077 8.370 0.073 0.000 0.468 71 I N 1.388 121.978 120.570 0.033 0.000 2.143 71 I HA -0.463 3.716 4.170 0.014 0.000 0.245 71 I C -0.013 176.187 176.117 0.138 0.000 1.068 71 I CA 2.271 63.578 61.300 0.011 0.000 1.326 71 I CB -0.258 37.661 38.000 -0.135 0.000 1.028 71 I HN 0.098 8.282 8.210 -0.043 0.000 0.412 72 D N -4.287 116.165 120.400 0.087 0.000 2.271 72 D HA -0.180 4.537 4.640 0.130 0.000 0.206 72 D C 0.742 177.126 176.300 0.140 0.000 0.967 72 D CA 1.963 56.027 54.000 0.106 0.000 0.867 72 D CB -0.905 39.918 40.800 0.039 0.000 0.960 72 D HN 0.313 8.696 8.370 0.033 0.007 0.509 73 S N -0.298 115.475 115.700 0.121 0.000 2.335 73 S HA -0.252 4.242 4.470 0.040 0.000 0.217 73 S C 0.991 175.641 174.600 0.083 0.000 1.032 73 S CA 3.265 61.512 58.200 0.078 0.000 0.985 73 S CB 0.249 63.480 63.200 0.051 0.000 0.896 73 S HN -0.479 7.773 8.310 0.105 0.120 0.445 74 F N 1.447 121.389 119.950 -0.014 0.000 2.134 74 F HA -0.298 4.136 4.527 -0.154 0.000 0.299 74 F C 0.315 175.936 175.800 -0.299 0.000 1.097 74 F CA 2.853 60.727 58.000 -0.211 0.000 1.264 74 F CB 0.409 39.156 39.000 -0.422 0.000 1.001 74 F HN 0.150 8.515 8.300 0.288 0.108 0.479 75 F N -6.241 113.830 119.950 0.202 0.000 2.773 75 F HA -0.135 4.551 4.527 0.265 0.000 0.304 75 F C 0.293 176.148 175.800 0.093 0.000 1.129 75 F CA 0.525 58.612 58.000 0.146 0.000 1.378 75 F CB -0.676 38.325 39.000 0.001 0.000 1.095 75 F HN -0.701 7.976 8.300 0.637 0.005 0.565 76 S N 0.687 116.474 115.700 0.144 0.000 2.336 76 S HA -0.156 4.581 4.470 0.093 -0.210 0.216 76 S C 1.746 176.334 174.600 -0.020 0.000 1.032 76 S CA 3.074 61.308 58.200 0.057 0.000 0.973 76 S CB 0.358 63.562 63.200 0.007 0.000 0.888 76 S HN -0.169 8.023 8.310 0.104 0.180 0.455 77 R N -0.926 119.511 120.500 -0.105 0.000 2.316 77 R HA -0.252 3.975 4.340 -0.188 0.000 0.232 77 R C -0.204 176.005 176.300 -0.153 0.000 1.137 77 R CA 1.732 57.726 56.100 -0.177 0.000 1.012 77 R CB -0.569 29.570 30.300 -0.268 0.000 0.859 77 R HN -0.846 7.343 8.270 -0.134 0.000 0.474 78 A N -1.207 121.621 122.820 0.014 0.000 2.506 78 A HA 0.058 4.282 4.320 -0.161 0.000 0.320 78 A C -1.255 176.379 177.584 0.083 0.000 1.424 78 A CA -0.175 51.953 52.037 0.152 0.000 1.044 78 A CB -0.947 18.444 19.000 0.652 0.000 1.140 78 A HN -0.382 7.674 8.150 0.057 0.129 0.538 79 T N -1.440 113.061 114.554 -0.088 0.000 5.506 79 T HA -0.370 3.960 4.350 -0.033 0.000 0.269 79 T C -0.503 174.192 174.700 -0.009 0.000 2.212 79 T CA 1.676 63.761 62.100 -0.025 0.000 3.781 79 T CB -1.745 67.123 68.868 -0.001 0.000 0.479 79 T HN 0.191 8.283 8.240 -0.247 0.000 0.969 80 T N 6.982 121.456 114.554 -0.133 0.000 2.928 80 T HA -0.055 4.212 4.350 -0.138 0.000 0.305 80 T C -1.991 172.367 174.700 -0.569 0.000 1.035 80 T CA -0.039 61.922 62.100 -0.231 0.000 1.145 80 T CB 0.642 69.385 68.868 -0.208 0.000 0.963 80 T HN -0.667 7.410 8.240 -0.129 0.085 0.545 81 P HA 0.017 2.796 4.420 -2.736 0.000 0.271 81 P C -0.295 176.446 177.300 -0.932 0.000 1.233 81 P CA 0.211 62.582 63.100 -1.216 0.000 0.764 81 P CB 0.515 31.915 31.700 -0.500 0.000 0.825 82 Q N 2.865 121.985 119.800 -1.133 0.000 2.173 82 Q HA -0.318 3.620 4.340 -0.670 0.000 0.208 82 Q C 0.161 175.596 176.000 -0.942 0.000 0.989 82 Q CA 2.440 57.678 55.803 -0.942 0.000 0.872 82 Q CB -0.233 27.866 28.738 -1.066 0.000 0.909 82 Q HN 0.420 7.801 8.270 -1.480 0.000 0.420 83 D N -8.322 111.461 120.400 -1.028 0.000 3.538 83 D HA -0.031 4.385 4.640 -0.374 0.000 0.543 83 D C -1.429 174.715 176.300 -0.260 0.000 0.411 83 D CA 0.697 54.355 54.000 -0.569 0.000 0.983 83 D CB -0.201 40.337 40.800 -0.436 0.000 1.426 83 D HN -0.203 7.463 8.370 -1.144 0.018 0.238 84 W N -2.719 118.585 121.300 0.007 0.000 2.798 84 W HA 0.093 4.777 4.660 0.039 0.000 0.260 84 W C -0.198 176.410 176.519 0.149 0.000 1.165 84 W CA -0.154 57.228 57.345 0.062 0.000 1.501 84 W CB -0.780 28.713 29.460 0.055 0.000 1.023 84 W HN -0.445 6.809 8.180 -1.544 0.000 0.615 85 Y N -0.280 120.037 120.300 0.028 0.000 1.371 85 Y HA -0.422 4.194 4.550 0.111 0.000 0.090 85 Y C -0.101 175.858 175.900 0.099 0.000 0.645 85 Y CA 1.291 59.422 58.100 0.053 0.000 0.338 85 Y CB -0.550 37.873 38.460 -0.063 0.000 0.530 85 Y HN -0.526 7.751 8.280 -0.006 0.000 0.788 86 E N -2.289 118.048 120.200 0.229 0.000 2.304 86 E HA 0.123 4.550 4.350 0.130 0.000 0.277 86 E C -0.332 176.333 176.600 0.109 0.000 0.898 86 E CA -1.986 54.491 56.400 0.128 0.000 0.764 86 E CB 2.255 31.995 29.700 0.067 0.000 1.216 86 E HN -0.429 8.101 8.360 0.282 0.000 0.419 87 D N 4.810 125.262 120.400 0.088 0.000 2.170 87 D HA -0.361 4.439 4.640 0.068 -0.120 0.193 87 D C 1.214 177.547 176.300 0.055 0.000 1.004 87 D CA 3.444 57.484 54.000 0.066 0.000 0.860 87 D CB -0.284 40.547 40.800 0.053 0.000 0.931 87 D HN 0.574 8.996 8.370 0.088 0.000 0.448 88 E N -3.817 116.415 120.200 0.053 0.000 2.318 88 E HA -0.180 4.194 4.350 0.041 0.000 0.193 88 E C 1.864 178.499 176.600 0.059 0.000 0.998 88 E CA 1.752 58.180 56.400 0.047 0.000 0.859 88 E CB -1.220 28.503 29.700 0.038 0.000 0.812 88 E HN 0.449 8.832 8.360 0.054 0.010 0.492 89 E N 0.653 120.900 120.200 0.078 0.000 2.204 89 E HA -0.263 4.214 4.350 0.092 -0.072 0.194 89 E C 2.297 178.971 176.600 0.124 0.000 0.989 89 E CA 2.648 59.113 56.400 0.107 0.000 0.824 89 E CB -0.408 29.370 29.700 0.130 0.000 0.756 89 E HN -0.296 7.926 8.360 0.079 0.185 0.477 90 N N 0.285 119.040 118.700 0.091 0.000 2.061 90 N HA -0.415 4.349 4.740 0.040 0.000 0.193 90 N C 1.591 177.128 175.510 0.045 0.000 1.030 90 N CA 3.453 56.532 53.050 0.048 0.000 0.856 90 N CB -0.298 38.199 38.487 0.016 0.000 1.023 90 N HN 0.210 8.616 8.380 0.085 0.025 0.424 91 A N -2.370 120.477 122.820 0.046 0.000 2.132 91 A HA 0.018 4.360 4.320 0.036 0.000 0.213 91 A C 1.401 179.019 177.584 0.058 0.000 1.154 91 A CA 1.751 53.813 52.037 0.042 0.000 0.753 91 A CB -0.264 18.754 19.000 0.030 0.000 0.826 91 A HN -0.605 7.501 8.150 0.047 0.073 0.469 92 V N -0.085 119.872 119.914 0.071 0.000 2.331 92 V HA -0.388 3.773 4.120 0.068 0.000 0.242 92 V C 1.257 177.424 176.094 0.122 0.000 1.034 92 V CA 4.086 66.434 62.300 0.081 0.000 1.027 92 V CB 0.502 32.367 31.823 0.070 0.000 0.667 92 V HN 0.238 8.270 8.190 0.073 0.203 0.457 93 V N -0.691 119.308 119.914 0.143 0.000 2.324 93 V HA -0.509 3.731 4.120 0.200 0.000 0.250 93 V C 0.853 177.063 176.094 0.193 0.000 1.060 93 V CA 3.735 66.150 62.300 0.190 0.000 1.042 93 V CB -0.065 31.922 31.823 0.274 0.000 0.650 93 V HN 0.335 8.427 8.190 0.133 0.178 0.450 94 A N -2.092 120.807 122.820 0.133 0.000 1.933 94 A HA -0.329 4.062 4.320 0.118 0.000 0.218 94 A C 1.575 179.237 177.584 0.131 0.000 1.175 94 A CA 3.377 55.482 52.037 0.113 0.000 0.628 94 A CB -0.838 18.200 19.000 0.063 0.000 0.814 94 A HN -0.455 7.755 8.150 0.110 0.006 0.444 95 K N -2.204 118.266 120.400 0.116 0.000 2.173 95 K HA -0.320 4.031 4.320 0.053 0.000 0.207 95 K C 2.172 178.836 176.600 0.107 0.000 1.046 95 K CA 2.203 58.540 56.287 0.083 0.000 0.929 95 K CB -0.928 31.607 32.500 0.058 0.000 0.720 95 K HN -0.610 7.575 8.250 0.109 0.130 0.453 96 F N 0.859 120.837 119.950 0.046 0.000 2.084 96 F HA -0.340 4.213 4.527 0.044 0.000 0.296 96 F C 1.202 177.040 175.800 0.063 0.000 1.111 96 F CA 3.235 61.269 58.000 0.057 0.000 1.224 96 F CB 0.038 39.085 39.000 0.078 0.000 0.991 96 F HN -0.408 7.935 8.300 0.311 0.144 0.471 97 Q N -2.132 117.901 119.800 0.389 0.000 2.217 97 Q HA -0.485 4.060 4.340 0.342 0.000 0.209 97 Q C 2.617 178.709 176.000 0.154 0.000 0.988 97 Q CA 3.099 59.066 55.803 0.273 0.000 0.878 97 Q CB -0.452 28.400 28.738 0.189 0.000 0.909 97 Q HN -0.501 7.917 8.270 0.349 0.061 0.424 98 K N -0.265 120.196 120.400 0.101 0.000 2.021 98 K HA -0.145 4.457 4.320 0.008 -0.277 0.205 98 K C 2.276 178.861 176.600 -0.025 0.000 1.047 98 K CA 2.641 58.941 56.287 0.022 0.000 0.943 98 K CB 0.163 32.670 32.500 0.012 0.000 0.725 98 K HN -0.271 7.907 8.250 0.129 0.150 0.439 99 L N -0.634 120.552 121.223 -0.062 0.000 2.263 99 L HA -0.256 4.005 4.340 -0.131 0.000 0.216 99 L C 2.681 179.475 176.870 -0.126 0.000 1.111 99 L CA 2.611 57.355 54.840 -0.160 0.000 0.773 99 L CB -1.384 40.454 42.059 -0.368 0.000 0.906 99 L HN 0.189 8.224 8.230 -0.040 0.171 0.439 100 L N -0.433 120.772 121.223 -0.029 0.000 2.007 100 L HA -0.269 4.080 4.340 0.016 0.000 0.205 100 L C 1.507 178.300 176.870 -0.128 0.000 1.073 100 L CA 4.332 59.167 54.840 -0.007 0.000 0.744 100 L CB -0.471 41.649 42.059 0.101 0.000 0.898 100 L HN 0.215 8.296 8.230 0.034 0.169 0.435 101 E N -1.579 118.523 120.200 -0.164 0.000 2.110 101 E HA -0.347 3.813 4.350 -0.317 0.000 0.193 101 E C 1.870 178.388 176.600 -0.136 0.000 0.988 101 E CA 2.965 59.237 56.400 -0.212 0.000 0.804 101 E CB -0.659 28.932 29.700 -0.182 0.000 0.745 101 E HN -0.637 7.656 8.360 -0.112 0.000 0.458 102 V N -0.139 119.715 119.914 -0.099 0.000 2.725 102 V HA -0.102 3.976 4.120 -0.070 0.000 0.247 102 V C 1.159 177.209 176.094 -0.074 0.000 1.058 102 V CA 2.196 64.450 62.300 -0.077 0.000 1.080 102 V CB 0.746 32.530 31.823 -0.064 0.000 0.713 102 V HN 0.263 8.384 8.190 -0.092 0.014 0.465 103 I N -0.394 120.126 120.570 -0.084 0.000 3.081 103 I HA -0.149 3.983 4.170 -0.063 0.000 0.274 103 I C 1.083 177.165 176.117 -0.059 0.000 1.178 103 I CA 0.466 61.721 61.300 -0.074 0.000 1.460 103 I CB -0.238 37.704 38.000 -0.097 0.000 1.137 103 I HN 0.181 8.212 8.210 -0.094 0.123 0.443 104 K N -1.057 119.303 120.400 -0.067 0.000 2.128 104 K HA 0.004 4.309 4.320 -0.025 0.000 0.202 104 K C 1.562 178.116 176.600 -0.076 0.000 1.050 104 K CA 1.178 57.433 56.287 -0.054 0.000 0.966 104 K CB -0.017 32.454 32.500 -0.047 0.000 0.759 104 K HN 0.215 8.285 8.250 -0.084 0.131 0.454 105 S N -3.944 111.686 115.700 -0.117 0.000 2.404 105 S HA -0.013 4.402 4.470 -0.093 0.000 0.223 105 S C 1.048 175.611 174.600 -0.062 0.000 1.040 105 S CA 2.178 60.314 58.200 -0.107 0.000 0.957 105 S CB 1.290 64.397 63.200 -0.156 0.000 0.826 105 S HN -0.514 7.612 8.310 -0.138 0.101 0.491 106 N N -2.958 115.704 118.700 -0.064 0.000 1.904 106 N HA -0.476 4.499 4.740 -0.049 -0.264 0.217 106 N C -0.459 175.031 175.510 -0.034 0.000 1.020 106 N CA 2.665 55.689 53.050 -0.044 0.000 3.606 106 N CB -1.290 37.178 38.487 -0.031 0.000 0.733 106 N HN -0.063 8.201 8.380 -0.082 0.066 0.351 107 L N -1.351 119.856 121.223 -0.026 0.000 2.475 107 L HA 0.059 4.395 4.340 -0.006 0.000 0.250 107 L C -1.056 175.804 176.870 -0.017 0.000 1.224 107 L CA 0.055 54.889 54.840 -0.010 0.000 0.821 107 L CB 1.092 43.157 42.059 0.010 0.000 1.141 107 L HN -0.218 7.857 8.230 -0.029 0.138 0.494 108 K N 0.102 120.502 120.400 -0.000 0.000 2.511 108 K HA -0.313 4.003 4.320 -0.006 0.000 0.277 108 K C -0.208 176.382 176.600 -0.017 0.000 1.025 108 K CA 0.872 57.158 56.287 -0.000 0.000 1.112 108 K CB 0.403 32.917 32.500 0.022 0.000 0.859 108 K HN 0.481 8.737 8.250 0.010 0.000 0.485 109 N N 6.170 124.849 118.700 -0.035 0.000 2.292 109 N HA -0.193 4.487 4.740 -0.100 0.000 0.284 109 N C -1.654 173.821 175.510 -0.058 0.000 1.387 109 N CA -0.245 52.766 53.050 -0.066 0.000 0.961 109 N CB -0.374 38.077 38.487 -0.060 0.000 1.356 109 N HN 0.366 8.729 8.380 -0.028 0.000 0.491 110 P HA -0.221 4.354 4.420 0.001 -0.154 0.269 110 P C -1.670 175.577 177.300 -0.089 0.000 1.205 110 P CA 0.545 63.614 63.100 -0.052 0.000 0.780 110 P CB 0.507 32.164 31.700 -0.072 0.000 0.858 111 Q N -1.050 118.679 119.800 -0.119 0.000 2.307 111 Q HA 0.326 4.536 4.340 -0.217 0.000 0.262 111 Q C -0.181 175.364 176.000 -0.757 0.000 0.961 111 Q CA -1.917 53.692 55.803 -0.323 0.000 0.882 111 Q CB 1.267 29.880 28.738 -0.209 0.000 1.264 111 Q HN -0.112 8.079 8.270 -0.036 0.057 0.446 112 V N 3.410 123.012 119.914 -0.520 0.000 2.775 112 V HA 0.391 4.444 4.120 -0.336 -0.134 0.299 112 V C -0.360 175.355 176.094 -0.633 0.000 1.062 112 V CA -0.044 62.001 62.300 -0.425 0.000 1.063 112 V CB 0.679 32.456 31.823 -0.077 0.000 0.994 112 V HN 0.510 8.471 8.190 -0.292 0.054 0.483 113 Y N 4.679 125.048 120.300 0.115 0.000 2.331 113 Y HA 0.226 4.857 4.550 0.135 0.000 0.326 113 Y C -1.766 174.254 175.900 0.200 0.000 1.020 113 Y CA -1.349 56.835 58.100 0.140 0.000 1.136 113 Y CB 2.356 40.854 38.460 0.064 0.000 1.157 113 Y HN 0.863 9.153 8.280 0.037 0.013 0.444 114 R N 4.094 124.797 120.500 0.339 0.000 2.310 114 R HA 0.419 5.054 4.340 0.220 -0.163 0.324 114 R C -1.081 175.432 176.300 0.355 0.000 0.955 114 R CA -1.045 55.217 56.100 0.269 0.000 0.830 114 R CB 1.543 31.891 30.300 0.081 0.000 1.154 114 R HN 0.939 9.302 8.270 0.360 0.122 0.458 115 L N 2.617 124.008 121.223 0.279 0.000 2.446 115 L HA 0.319 4.932 4.340 0.315 -0.084 0.268 115 L C -1.534 175.453 176.870 0.194 0.000 0.975 115 L CA -0.450 54.538 54.840 0.246 0.000 0.848 115 L CB 1.735 43.884 42.059 0.150 0.000 1.225 115 L HN -0.266 8.119 8.230 0.259 0.000 0.410 116 G N 0.596 109.519 108.800 0.205 0.000 2.351 116 G HA2 -0.086 3.949 3.960 0.125 0.000 0.296 116 G HA3 -0.086 3.945 3.960 0.118 0.000 0.296 116 G C -2.767 172.230 174.900 0.162 0.000 1.685 116 G CA 0.294 45.482 45.100 0.147 0.000 0.936 116 G HN -0.376 8.164 8.290 0.279 -0.082 0.714 117 E N 3.294 123.570 120.200 0.126 0.000 2.055 117 E HA 0.101 4.633 4.350 0.168 -0.082 0.274 117 E C -0.709 175.947 176.600 0.092 0.000 0.949 117 E CA -1.229 55.245 56.400 0.125 0.000 0.775 117 E CB 0.537 30.298 29.700 0.102 0.000 1.097 117 E HN 0.308 8.731 8.360 0.105 0.000 0.404 118 V N 3.571 123.541 119.914 0.093 0.000 0.430 118 V HA -0.370 3.791 4.120 0.069 0.000 0.092 118 V C -1.370 174.754 176.094 0.051 0.000 2.596 118 V CA 2.888 65.228 62.300 0.067 0.000 3.740 118 V CB -0.260 31.597 31.823 0.057 0.000 1.008 118 V HN 0.830 9.029 8.190 0.119 0.062 1.060 119 E N -1.262 118.967 120.200 0.049 0.000 3.117 119 E HA 0.333 4.894 4.350 0.030 -0.193 0.262 119 E C -0.974 175.646 176.600 0.032 0.000 1.202 119 E CA -1.392 55.030 56.400 0.037 0.000 0.853 119 E CB 0.427 30.152 29.700 0.042 0.000 1.426 119 E HN -0.722 7.600 8.360 0.057 0.072 0.387 120 L N -1.366 119.870 121.223 0.021 0.000 2.475 120 L HA -0.017 4.367 4.340 0.074 0.000 0.250 120 L C -1.015 175.872 176.870 0.028 0.000 1.224 120 L CA -0.507 54.358 54.840 0.041 0.000 0.821 120 L CB 0.850 42.922 42.059 0.022 0.000 1.141 120 L HN -0.217 8.011 8.230 -0.004 0.000 0.494 121 D N -1.952 118.499 120.400 0.084 0.000 2.308 121 D HA 0.222 4.827 4.640 -0.059 0.000 0.242 121 D C -1.191 175.161 176.300 0.088 0.000 1.059 121 D CA -0.402 53.623 54.000 0.042 0.000 0.830 121 D CB 2.365 43.236 40.800 0.117 0.000 1.161 121 D HN -0.394 8.062 8.370 0.144 0.000 0.494 122 V N 3.697 123.552 119.914 -0.099 0.000 2.481 122 V HA 0.732 5.197 4.120 0.162 -0.248 0.286 122 V C -0.571 175.448 176.094 -0.126 0.000 1.042 122 V CA -0.965 61.304 62.300 -0.053 0.000 0.928 122 V CB 2.118 33.771 31.823 -0.283 0.000 0.986 122 V HN 0.482 8.563 8.190 -0.180 0.000 0.462 123 Y N 6.154 126.558 120.300 0.172 0.000 2.409 123 Y HA 0.160 5.051 4.550 0.568 0.000 0.343 123 Y C -1.102 174.949 175.900 0.253 0.000 0.973 123 Y CA -1.346 56.990 58.100 0.394 0.000 1.064 123 Y CB 3.435 42.062 38.460 0.277 0.000 1.207 123 Y HN 0.544 9.068 8.280 0.495 0.052 0.452 124 V N 0.571 120.713 119.914 0.381 0.000 2.524 124 V HA 0.735 5.083 4.120 -0.065 -0.268 0.297 124 V C -1.177 175.072 176.094 0.257 0.000 1.035 124 V CA -1.146 61.228 62.300 0.124 0.000 0.867 124 V CB 1.772 33.591 31.823 -0.007 0.000 1.004 124 V HN 1.006 9.519 8.190 0.539 0.000 0.426 125 I N 3.746 124.414 120.570 0.164 0.000 2.571 125 I HA 0.317 4.699 4.170 0.208 -0.087 0.289 125 I C -0.850 175.329 176.117 0.103 0.000 1.115 125 I CA -0.929 60.458 61.300 0.145 0.000 1.045 125 I CB 3.295 41.276 38.000 -0.033 0.000 1.238 125 I HN -0.023 8.313 8.210 0.114 -0.058 0.424 126 G N 4.253 113.107 108.800 0.091 0.000 2.606 126 G HA2 0.355 4.351 3.960 0.061 0.000 0.262 126 G HA3 0.355 4.566 3.960 0.040 -0.227 0.262 126 G C -2.555 172.397 174.900 0.087 0.000 1.394 126 G CA -1.814 43.326 45.100 0.066 0.000 1.044 126 G HN 0.691 8.909 8.290 0.108 0.137 0.553 127 E N -2.482 117.759 120.200 0.068 0.000 2.642 127 E HA 0.187 4.588 4.350 0.085 0.000 0.284 127 E C -1.629 175.003 176.600 0.053 0.000 1.039 127 E CA -0.424 56.018 56.400 0.070 0.000 0.777 127 E CB 1.007 30.749 29.700 0.070 0.000 1.473 127 E HN 0.099 8.489 8.360 0.051 0.000 0.388 128 T N -1.538 113.048 114.554 0.053 0.000 4.725 128 T HA 0.144 4.517 4.350 0.040 0.000 0.325 128 T C -1.964 172.761 174.700 0.041 0.000 0.880 128 T CA -0.784 61.340 62.100 0.040 0.000 0.781 128 T CB -0.992 67.890 68.868 0.023 0.000 0.929 128 T HN -0.029 8.250 8.240 0.066 0.000 0.447 129 P HA 0.120 4.650 4.420 0.047 -0.082 0.216 129 P C -0.317 177.012 177.300 0.049 0.000 1.154 129 P CA 1.344 64.477 63.100 0.055 0.000 0.857 129 P CB 0.199 31.945 31.700 0.076 0.000 0.787 130 A N -6.683 116.171 122.820 0.058 0.000 2.498 130 A HA 0.202 4.558 4.320 0.061 0.000 0.238 130 A C -0.784 176.843 177.584 0.071 0.000 1.225 130 A CA -0.142 51.932 52.037 0.062 0.000 0.978 130 A CB 1.080 20.114 19.000 0.057 0.000 1.142 130 A HN -0.297 7.891 8.150 0.064 0.000 0.552 131 G N -4.258 104.579 108.800 0.062 0.000 2.173 131 G HA2 -0.108 3.882 3.960 0.050 0.000 0.142 131 G HA3 -0.108 3.889 3.960 0.062 0.000 0.142 131 G C -2.415 172.521 174.900 0.061 0.000 1.019 131 G CA -0.305 44.831 45.100 0.058 0.000 0.699 131 G HN -0.391 7.906 8.290 0.061 0.030 0.495 132 N N -1.158 117.584 118.700 0.071 0.000 6.677 132 N HA -0.118 4.676 4.740 0.089 0.000 0.116 132 N C -2.251 173.322 175.510 0.105 0.000 0.991 132 N CA 0.504 53.605 53.050 0.085 0.000 1.164 132 N CB 0.691 39.224 38.487 0.076 0.000 1.410 132 N HN -0.652 7.771 8.380 0.072 0.000 1.237 133 L N 1.799 123.105 121.223 0.138 0.000 0.929 133 L HA -0.032 4.732 4.340 0.231 -0.285 0.497 133 L C -2.568 174.430 176.870 0.215 0.000 0.822 133 L CA 0.955 55.902 54.840 0.179 0.000 1.532 133 L CB 0.784 42.916 42.059 0.122 0.000 1.381 133 L HN -0.200 8.112 8.230 0.137 0.000 0.285 134 A N -3.512 119.447 122.820 0.231 0.000 2.580 134 A HA 0.582 5.237 4.320 0.354 -0.123 0.301 134 A C -2.103 175.610 177.584 0.214 0.000 1.054 134 A CA 0.281 52.468 52.037 0.249 0.000 0.751 134 A CB 3.153 22.251 19.000 0.163 0.000 1.275 134 A HN -0.610 7.664 8.150 0.207 0.000 0.403 135 G N -0.357 108.606 108.800 0.272 0.000 2.635 135 G HA2 0.677 4.668 3.960 0.052 0.000 0.194 135 G HA3 0.677 4.825 3.960 0.175 -0.083 0.194 135 G C -2.606 172.304 174.900 0.017 0.000 1.198 135 G CA 0.527 45.712 45.100 0.141 0.000 0.972 135 G HN -0.147 8.378 8.290 0.393 0.000 0.520 136 I N -4.232 116.268 120.570 -0.117 0.000 3.516 136 I HA 0.422 4.472 4.170 -0.394 -0.116 0.307 136 I C -2.429 173.377 176.117 -0.519 0.000 1.157 136 I CA -2.123 58.986 61.300 -0.318 0.000 0.983 136 I CB 3.872 41.765 38.000 -0.179 0.000 1.351 136 I HN 0.458 8.529 8.210 -0.032 0.120 0.484 137 S N -4.497 110.962 115.700 -0.401 0.000 2.586 137 S HA 0.394 4.706 4.470 -0.264 0.000 0.277 137 S C -2.008 172.474 174.600 -0.197 0.000 1.131 137 S CA -0.387 57.587 58.200 -0.377 0.000 0.848 137 S CB 2.285 65.084 63.200 -0.669 0.000 1.091 137 S HN -0.029 8.232 8.310 -0.210 -0.077 0.453 138 T N 0.412 114.810 114.554 -0.260 0.000 2.816 138 T HA 0.317 4.582 4.350 -0.142 0.000 0.299 138 T C -1.884 172.687 174.700 -0.215 0.000 1.230 138 T CA -1.600 60.388 62.100 -0.187 0.000 1.007 138 T CB 2.719 71.535 68.868 -0.086 0.000 1.289 138 T HN -0.065 7.967 8.240 -0.345 0.000 0.508 139 K N 3.946 124.268 120.400 -0.130 0.000 2.090 139 K HA 0.323 4.568 4.320 -0.125 0.000 0.249 139 K C -1.443 175.202 176.600 0.076 0.000 0.995 139 K CA -2.011 54.220 56.287 -0.093 0.000 0.914 139 K CB 1.587 33.924 32.500 -0.271 0.000 1.057 139 K HN 0.200 8.402 8.250 -0.081 0.000 0.462 140 V N -0.434 119.516 119.914 0.060 0.000 2.823 140 V HA 0.179 4.280 4.120 0.132 0.099 0.296 140 V C -2.043 174.059 176.094 0.014 0.000 1.250 140 V CA -1.490 60.854 62.300 0.073 0.000 0.939 140 V CB 3.093 34.947 31.823 0.052 0.000 1.062 140 V HN -0.000 8.198 8.190 0.014 0.000 0.433 141 V N 6.314 126.245 119.914 0.029 0.000 2.341 141 V HA -0.038 4.224 4.120 0.029 -0.125 0.248 141 V C -0.858 175.227 176.094 -0.016 0.000 1.107 141 V CA -0.002 62.309 62.300 0.018 0.000 1.069 141 V CB -0.784 31.058 31.823 0.032 0.000 1.177 141 V HN 0.399 8.549 8.190 0.051 0.070 0.492 142 E N 6.898 127.077 120.200 -0.035 0.000 2.372 142 E HA 0.325 4.710 4.350 0.058 0.000 0.279 142 E C -1.942 174.738 176.600 0.134 0.000 0.946 142 E CA -1.248 55.138 56.400 -0.023 0.000 0.769 142 E CB 4.280 33.733 29.700 -0.413 0.000 1.230 142 E HN -0.271 8.017 8.360 -0.022 0.059 0.442 143 T N 0.000 114.735 114.554 0.302 0.000 3.816 143 T HA 0.000 4.745 4.350 0.288 -0.222 0.228 143 T CA 0.000 62.274 62.100 0.290 0.000 1.349 143 T CB 0.000 68.961 68.868 0.155 0.000 0.612 143 T HN 0.000 8.439 8.240 0.332 0.000 0.658