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 2dmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGL DYLTAPNPPS IREELCTASH DTITVHWISD DEFSISSYEL DATA SEQUENCE QYTIFTGQAN FISLYNSVDS WMIVPNIKQN HYTVHGLQSG TRYIFIVKAI DATA SEQUENCE NQAGSRNSEP TRLKTNSQPF KSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.212 116.914 115.700 0.004 0.000 2.702 2 S HA -0.074 4.398 4.470 0.003 0.000 0.314 2 S C 0.237 174.841 174.600 0.006 0.000 1.244 2 S CA -0.001 58.201 58.200 0.004 0.000 1.058 2 S CB 0.903 64.106 63.200 0.004 0.000 0.783 2 S HN -0.364 7.948 8.310 0.003 0.000 0.503 3 S N 2.181 117.885 115.700 0.006 0.000 2.580 3 S HA 0.019 4.495 4.470 0.010 0.000 0.274 3 S C 0.607 175.212 174.600 0.008 0.000 1.329 3 S CA 0.077 58.283 58.200 0.009 0.000 1.036 3 S CB 0.620 63.825 63.200 0.009 0.000 0.919 3 S HN 0.084 8.397 8.310 0.005 0.000 0.515 4 G N 2.909 111.715 108.800 0.010 0.000 2.644 4 G HA2 0.244 4.208 3.960 0.008 0.000 0.307 4 G HA3 0.244 4.209 3.960 0.009 0.000 0.307 4 G C -1.653 173.253 174.900 0.009 0.000 1.250 4 G CA -0.302 44.804 45.100 0.009 0.000 0.996 4 G HN -0.109 8.188 8.290 0.011 0.000 0.489 5 S N 0.265 115.970 115.700 0.008 0.000 2.577 5 S HA 0.236 4.711 4.470 0.008 0.000 0.294 5 S C -0.818 173.786 174.600 0.007 0.000 1.161 5 S CA -0.166 58.039 58.200 0.007 0.000 1.143 5 S CB -0.685 62.519 63.200 0.006 0.000 0.991 5 S HN 0.076 8.390 8.310 0.007 0.000 0.475 6 S N 5.348 121.053 115.700 0.008 0.000 2.543 6 S HA 0.139 4.612 4.470 0.005 0.000 0.273 6 S C -1.447 173.156 174.600 0.006 0.000 1.152 6 S CA 0.477 58.681 58.200 0.007 0.000 0.910 6 S CB 2.087 65.292 63.200 0.008 0.000 1.105 6 S HN 0.265 8.580 8.310 0.009 0.000 0.465 7 G N 2.156 110.958 108.800 0.003 0.000 2.666 7 G HA2 0.243 4.204 3.960 0.001 0.000 0.303 7 G HA3 0.243 4.201 3.960 -0.003 0.000 0.303 7 G C -1.142 173.757 174.900 -0.003 0.000 1.412 7 G CA 0.482 45.582 45.100 -0.000 0.000 0.979 7 G HN 0.231 8.522 8.290 0.002 0.000 0.507 8 E N 1.729 121.926 120.200 -0.004 0.000 2.905 8 E HA 0.043 4.390 4.350 -0.004 0.000 0.197 8 E C 0.113 176.702 176.600 -0.018 0.000 1.016 8 E CA -0.533 55.864 56.400 -0.005 0.000 1.307 8 E CB 0.554 30.255 29.700 0.003 0.000 1.255 8 E HN 0.330 8.687 8.360 -0.004 0.000 0.527 9 G N 0.646 109.430 108.800 -0.027 0.000 3.320 9 G HA2 -0.242 3.684 3.960 -0.058 0.000 0.430 9 G HA3 -0.242 3.686 3.960 -0.053 0.000 0.430 9 G C -0.099 174.756 174.900 -0.074 0.000 0.806 9 G CA -0.297 44.771 45.100 -0.053 0.000 0.746 9 G HN -0.046 8.233 8.290 -0.018 0.000 0.414 10 L N 0.730 121.873 121.223 -0.134 0.000 2.699 10 L HA -0.193 4.096 4.340 -0.086 0.000 0.283 10 L C -0.315 176.420 176.870 -0.225 0.000 1.166 10 L CA -0.290 54.421 54.840 -0.215 0.000 1.043 10 L CB -0.937 40.816 42.059 -0.509 0.000 1.369 10 L HN 0.097 8.243 8.230 -0.140 0.000 0.462 11 D N 2.914 123.270 120.400 -0.074 0.000 2.280 11 D HA -0.378 4.232 4.640 -0.051 0.000 0.206 11 D C -0.123 176.176 176.300 -0.002 0.000 0.988 11 D CA 2.026 56.008 54.000 -0.031 0.000 0.886 11 D CB 0.431 41.241 40.800 0.016 0.000 0.914 11 D HN -0.045 8.307 8.370 -0.030 0.000 0.473 12 Y N -4.401 115.900 120.300 0.002 0.000 2.319 12 Y HA 0.050 4.600 4.550 -0.000 0.000 0.328 12 Y C -1.330 174.572 175.900 0.003 0.000 1.133 12 Y CA -1.001 57.100 58.100 0.002 0.000 1.265 12 Y CB 0.772 39.234 38.460 0.003 0.000 1.218 12 Y HN -0.621 7.622 8.280 0.027 0.053 0.508 13 L N 5.130 126.493 121.223 0.233 0.000 2.878 13 L HA 0.325 4.651 4.340 -0.023 0.000 0.253 13 L C 0.455 177.464 176.870 0.232 0.000 1.135 13 L CA -0.487 54.427 54.840 0.123 0.000 0.943 13 L CB 0.793 42.874 42.059 0.038 0.000 1.307 13 L HN 0.154 8.537 8.230 0.254 0.000 0.545 14 T N -0.219 114.506 114.554 0.285 0.000 2.795 14 T HA -0.280 4.123 4.350 0.087 0.000 0.266 14 T C -0.948 173.833 174.700 0.135 0.000 1.056 14 T CA 2.003 64.188 62.100 0.141 0.000 1.141 14 T CB 0.330 69.223 68.868 0.041 0.000 0.840 14 T HN -0.126 8.317 8.240 0.338 0.000 0.493 15 A N -2.094 120.894 122.820 0.280 0.000 2.486 15 A HA 0.308 4.694 4.320 0.110 0.000 0.300 15 A C -2.836 174.885 177.584 0.227 0.000 1.048 15 A CA -2.716 49.450 52.037 0.215 0.000 0.696 15 A CB 1.714 20.810 19.000 0.161 0.000 1.278 15 A HN -0.657 7.770 8.150 0.542 0.048 0.405 16 P HA 0.063 4.494 4.420 0.019 0.000 0.271 16 P C -1.054 176.285 177.300 0.064 0.000 1.220 16 P CA -0.860 62.264 63.100 0.041 0.000 0.768 16 P CB 0.664 32.352 31.700 -0.019 0.000 0.848 17 N N 3.730 122.450 118.700 0.033 0.000 2.356 17 N HA -0.231 4.551 4.740 0.071 0.000 0.252 17 N C -1.329 174.233 175.510 0.086 0.000 1.241 17 N CA -0.942 52.139 53.050 0.052 0.000 0.861 17 N CB -0.794 37.706 38.487 0.022 0.000 1.075 17 N HN 0.192 8.572 8.380 -0.000 0.000 0.461 18 P HA 0.113 4.592 4.420 0.098 0.000 0.271 18 P C -1.578 175.794 177.300 0.121 0.000 1.226 18 P CA -1.161 62.000 63.100 0.102 0.000 0.765 18 P CB -0.467 31.288 31.700 0.093 0.000 0.835 19 P HA -0.030 4.507 4.420 0.196 0.000 0.272 19 P C -0.627 176.763 177.300 0.150 0.000 1.240 19 P CA -0.815 62.389 63.100 0.173 0.000 0.791 19 P CB 1.242 33.040 31.700 0.164 0.000 0.978 20 S N 1.325 117.125 115.700 0.167 0.000 2.532 20 S HA 0.237 4.780 4.470 0.121 0.000 0.318 20 S C -1.060 173.642 174.600 0.170 0.000 1.083 20 S CA -1.043 57.241 58.200 0.140 0.000 1.131 20 S CB 1.008 64.274 63.200 0.110 0.000 0.973 20 S HN 0.216 8.640 8.310 0.191 0.000 0.468 21 I N 7.723 128.396 120.570 0.171 0.000 2.471 21 I HA -0.179 4.293 4.170 0.265 -0.144 0.294 21 I C -0.078 176.113 176.117 0.124 0.000 1.123 21 I CA 0.535 61.950 61.300 0.192 0.000 1.336 21 I CB -0.613 37.503 38.000 0.192 0.000 1.430 21 I HN 0.623 8.923 8.210 0.149 0.000 0.533 22 R N 8.183 128.748 120.500 0.108 0.000 2.316 22 R HA 0.020 4.384 4.340 0.041 0.000 0.314 22 R C 0.321 176.629 176.300 0.013 0.000 1.069 22 R CA -1.341 54.788 56.100 0.047 0.000 0.959 22 R CB -0.589 29.725 30.300 0.024 0.000 0.987 22 R HN 0.397 8.750 8.270 0.139 0.000 0.446 23 E N 5.351 125.550 120.200 -0.001 0.000 2.318 23 E HA -0.176 4.162 4.350 -0.019 0.000 0.193 23 E C 1.555 178.119 176.600 -0.059 0.000 0.998 23 E CA 2.567 58.954 56.400 -0.021 0.000 0.859 23 E CB 0.446 30.143 29.700 -0.004 0.000 0.812 23 E HN 0.634 8.997 8.360 0.006 0.000 0.492 24 E N -1.083 119.078 120.200 -0.065 0.000 2.216 24 E HA -0.221 4.083 4.350 -0.077 0.000 0.192 24 E C 0.649 177.157 176.600 -0.153 0.000 0.988 24 E CA 2.624 58.971 56.400 -0.087 0.000 0.834 24 E CB -0.775 28.887 29.700 -0.064 0.000 0.772 24 E HN 0.373 8.676 8.360 -0.046 0.030 0.479 25 L N -2.509 118.588 121.223 -0.209 0.000 2.354 25 L HA 0.055 4.161 4.340 -0.390 0.000 0.212 25 L C 0.461 176.935 176.870 -0.661 0.000 1.091 25 L CA 0.166 54.745 54.840 -0.435 0.000 0.828 25 L CB 0.476 42.286 42.059 -0.415 0.000 0.973 25 L HN -0.531 7.582 8.230 -0.148 0.028 0.461 26 C N 0.049 119.145 119.300 -0.339 0.000 2.676 26 C HA 0.197 4.768 4.460 -0.113 -0.179 0.416 26 C C 0.539 175.416 174.990 -0.188 0.000 1.299 26 C CA -0.807 58.093 59.018 -0.197 0.000 2.048 26 C CB 1.091 28.775 27.740 -0.093 0.000 2.713 26 C HN -0.592 7.513 8.230 -0.208 0.000 0.624 27 T N -0.122 114.346 114.554 -0.144 0.000 2.924 27 T HA 0.235 4.512 4.350 -0.121 0.000 0.291 27 T C -1.531 173.097 174.700 -0.120 0.000 1.045 27 T CA -1.768 60.257 62.100 -0.125 0.000 1.015 27 T CB 2.775 71.576 68.868 -0.111 0.000 1.103 27 T HN 0.637 8.707 8.240 -0.100 0.111 0.496 28 A N 1.606 124.363 122.820 -0.105 0.000 2.343 28 A HA 0.296 4.542 4.320 -0.123 0.000 0.308 28 A C -1.614 175.889 177.584 -0.136 0.000 1.092 28 A CA -1.115 50.858 52.037 -0.105 0.000 0.751 28 A CB 2.138 21.105 19.000 -0.055 0.000 1.203 28 A HN 0.202 8.296 8.150 -0.093 0.000 0.452 29 S N 2.598 118.172 115.700 -0.210 0.000 2.677 29 S HA 0.300 4.625 4.470 -0.241 0.000 0.304 29 S C 1.416 175.804 174.600 -0.354 0.000 1.108 29 S CA -2.560 55.438 58.200 -0.337 0.000 0.944 29 S CB 2.020 64.902 63.200 -0.530 0.000 1.127 29 S HN 0.470 8.567 8.310 -0.215 0.084 0.511 30 H N 1.991 120.984 119.070 -0.128 0.000 2.314 30 H HA -0.302 4.380 4.556 -0.081 -0.174 0.288 30 H C -0.029 175.262 175.328 -0.062 0.000 1.091 30 H CA 2.698 58.691 56.048 -0.092 0.000 1.155 30 H CB -0.349 29.356 29.762 -0.094 0.000 1.362 30 H HN 0.513 8.611 8.280 -0.303 0.000 0.530 31 D N -3.673 116.642 120.400 -0.142 0.000 2.696 31 D HA 0.131 4.730 4.640 -0.067 0.000 0.269 31 D C -1.513 174.621 176.300 -0.277 0.000 1.319 31 D CA -1.246 52.696 54.000 -0.098 0.000 0.826 31 D CB -1.141 39.695 40.800 0.059 0.000 1.086 31 D HN 0.167 8.289 8.370 -0.414 0.000 0.481 32 T N -3.913 110.389 114.554 -0.419 0.000 3.041 32 T HA 0.641 4.949 4.350 -0.426 -0.214 0.321 32 T C -1.750 172.748 174.700 -0.337 0.000 1.184 32 T CA -0.632 61.189 62.100 -0.465 0.000 1.050 32 T CB 3.587 72.050 68.868 -0.674 0.000 1.159 32 T HN -0.650 7.138 8.240 -0.439 0.189 0.469 33 I N 3.271 123.689 120.570 -0.254 0.000 2.582 33 I HA 0.386 4.539 4.170 -0.203 -0.105 0.292 33 I C -1.793 174.204 176.117 -0.200 0.000 1.066 33 I CA -1.245 59.928 61.300 -0.211 0.000 1.053 33 I CB 4.462 42.350 38.000 -0.187 0.000 1.241 33 I HN 0.190 8.255 8.210 -0.243 0.000 0.421 34 T N 8.931 123.387 114.554 -0.165 0.000 2.874 34 T HA 0.318 4.621 4.350 -0.079 0.000 0.321 34 T C -0.543 174.138 174.700 -0.031 0.000 1.075 34 T CA -0.909 61.140 62.100 -0.086 0.000 0.966 34 T CB -0.410 68.443 68.868 -0.026 0.000 1.001 34 T HN 0.325 8.470 8.240 -0.158 0.000 0.476 35 V N 6.843 126.702 119.914 -0.092 0.000 2.546 35 V HA 0.013 4.112 4.120 -0.034 0.000 0.284 35 V C -1.628 174.459 176.094 -0.011 0.000 1.050 35 V CA 0.347 62.630 62.300 -0.027 0.000 0.981 35 V CB 0.721 32.502 31.823 -0.070 0.000 0.990 35 V HN -0.279 7.856 8.190 -0.092 0.000 0.474 36 H N 5.766 124.743 119.070 -0.155 0.000 2.505 36 H HA 0.552 4.914 4.556 -0.615 -0.175 0.338 36 H C -0.660 174.601 175.328 -0.112 0.000 1.057 36 H CA -1.832 54.039 56.048 -0.295 0.000 1.202 36 H CB 2.528 32.166 29.762 -0.208 0.000 1.466 36 H HN 0.213 8.605 8.280 0.187 0.000 0.499 37 W N 2.209 123.512 121.300 0.005 0.000 2.538 37 W HA 0.463 5.308 4.660 0.009 -0.180 0.322 37 W C -2.470 174.018 176.519 -0.052 0.000 1.028 37 W CA -2.528 54.793 57.345 -0.041 0.000 1.228 37 W CB 1.059 30.440 29.460 -0.132 0.000 1.356 37 W HN 0.200 7.683 8.180 -1.163 0.000 0.452 38 I N 3.516 124.188 120.570 0.170 0.000 2.392 38 I HA 0.357 4.572 4.170 0.075 0.000 0.295 38 I C -1.636 174.579 176.117 0.163 0.000 0.985 38 I CA -1.164 60.207 61.300 0.118 0.000 1.221 38 I CB 3.074 41.122 38.000 0.079 0.000 1.366 38 I HN 0.747 8.964 8.210 0.184 0.103 0.467 39 S N 8.150 123.947 115.700 0.163 0.000 2.569 39 S HA 0.300 4.869 4.470 0.165 0.000 0.280 39 S C -0.853 173.836 174.600 0.148 0.000 1.111 39 S CA -1.100 57.208 58.200 0.181 0.000 0.887 39 S CB 3.076 66.438 63.200 0.270 0.000 1.095 39 S HN 0.235 8.627 8.310 0.137 0.000 0.476 40 D N 1.594 122.075 120.400 0.135 0.000 2.262 40 D HA -0.005 4.707 4.640 0.120 0.000 0.212 40 D C -0.761 175.641 176.300 0.170 0.000 0.964 40 D CA 1.291 55.365 54.000 0.124 0.000 0.875 40 D CB 0.843 41.694 40.800 0.085 0.000 0.996 40 D HN 0.255 8.703 8.370 0.130 0.000 0.497 41 D N -1.169 119.334 120.400 0.173 0.000 2.389 41 D HA 0.237 5.104 4.640 0.379 0.000 0.256 41 D C -1.453 174.986 176.300 0.232 0.000 1.239 41 D CA -0.190 53.952 54.000 0.237 0.000 0.925 41 D CB 1.426 42.297 40.800 0.118 0.000 1.145 41 D HN -0.160 8.297 8.370 0.144 0.000 0.542 42 E N -0.173 120.182 120.200 0.259 0.000 2.693 42 E HA 0.117 4.529 4.350 0.105 0.000 0.214 42 E C -0.649 175.973 176.600 0.037 0.000 0.990 42 E CA -0.367 56.111 56.400 0.129 0.000 1.047 42 E CB -0.010 29.799 29.700 0.183 0.000 1.039 42 E HN 0.259 8.812 8.360 0.322 0.000 0.475 43 F N 1.478 121.440 119.950 0.019 0.000 2.163 43 F HA -0.214 4.324 4.527 0.018 0.000 0.297 43 F C 1.468 177.259 175.800 -0.014 0.000 1.094 43 F CA 2.706 60.710 58.000 0.007 0.000 1.290 43 F CB -0.204 38.799 39.000 0.005 0.000 1.017 43 F HN -0.380 8.222 8.300 0.615 0.067 0.483 44 S N -1.443 114.357 115.700 0.165 0.000 2.387 44 S HA -0.144 4.368 4.470 0.069 0.000 0.226 44 S C 0.012 174.607 174.600 -0.008 0.000 1.026 44 S CA 0.997 59.235 58.200 0.062 0.000 0.972 44 S CB -0.092 63.130 63.200 0.037 0.000 0.814 44 S HN -0.406 8.024 8.310 0.200 0.000 0.477 45 I N 1.161 121.695 120.570 -0.060 0.000 2.872 45 I HA -0.231 3.985 4.170 -0.175 -0.152 0.287 45 I C 0.048 176.077 176.117 -0.147 0.000 1.197 45 I CA 1.308 62.500 61.300 -0.181 0.000 1.390 45 I CB -0.595 37.167 38.000 -0.396 0.000 1.400 45 I HN -0.213 7.981 8.210 -0.027 0.000 0.544 46 S N 7.691 123.320 115.700 -0.119 0.000 2.436 46 S HA -0.134 4.307 4.470 -0.049 0.000 0.228 46 S C 0.048 174.601 174.600 -0.078 0.000 1.014 46 S CA 1.741 59.897 58.200 -0.073 0.000 0.950 46 S CB 0.661 63.832 63.200 -0.049 0.000 0.784 46 S HN 0.293 8.530 8.310 -0.120 0.000 0.504 47 S N -3.785 111.831 115.700 -0.140 0.000 2.586 47 S HA 0.152 4.603 4.470 -0.032 0.000 0.277 47 S C -2.359 172.125 174.600 -0.193 0.000 1.131 47 S CA -0.264 57.879 58.200 -0.094 0.000 0.848 47 S CB 1.431 64.614 63.200 -0.029 0.000 1.091 47 S HN -0.715 7.445 8.310 -0.204 0.027 0.453 48 Y N 0.147 120.415 120.300 -0.054 0.000 2.453 48 Y HA 0.135 4.592 4.550 -0.155 0.000 0.326 48 Y C -1.271 174.535 175.900 -0.156 0.000 1.186 48 Y CA 0.050 58.062 58.100 -0.146 0.000 1.200 48 Y CB 3.143 41.465 38.460 -0.229 0.000 1.247 48 Y HN 0.070 8.444 8.280 0.158 0.000 0.482 49 E N -0.223 119.974 120.200 -0.005 0.000 2.234 49 E HA 0.299 4.623 4.350 -0.043 0.000 0.266 49 E C -2.437 174.100 176.600 -0.104 0.000 0.877 49 E CA -1.720 54.649 56.400 -0.052 0.000 0.758 49 E CB 3.976 33.656 29.700 -0.033 0.000 1.170 49 E HN -0.009 8.366 8.360 0.024 0.000 0.415 50 L N 5.958 127.124 121.223 -0.094 0.000 2.282 50 L HA 0.320 4.631 4.340 -0.048 0.000 0.288 50 L C -2.112 174.855 176.870 0.162 0.000 1.033 50 L CA -0.792 54.035 54.840 -0.022 0.000 0.807 50 L CB 2.675 44.669 42.059 -0.107 0.000 1.209 50 L HN 0.005 8.179 8.230 -0.095 0.000 0.423 51 Q N 5.974 125.933 119.800 0.266 0.000 2.320 51 Q HA 0.855 5.626 4.340 0.286 -0.260 0.268 51 Q C -1.151 175.137 176.000 0.480 0.000 1.023 51 Q CA -2.087 53.924 55.803 0.346 0.000 0.744 51 Q CB 2.483 31.387 28.738 0.276 0.000 1.246 51 Q HN -0.100 8.320 8.270 0.251 0.000 0.462 52 Y N 0.626 121.007 120.300 0.135 0.000 2.536 52 Y HA 1.229 5.884 4.550 -0.233 -0.245 0.347 52 Y C -1.572 174.151 175.900 -0.296 0.000 1.000 52 Y CA -3.658 54.311 58.100 -0.218 0.000 1.051 52 Y CB 3.477 41.582 38.460 -0.591 0.000 1.259 52 Y HN -0.046 8.272 8.280 0.063 0.000 0.468 53 T N -0.174 114.081 114.554 -0.498 0.000 2.942 53 T HA 0.299 4.298 4.350 -0.585 0.000 0.327 53 T C -2.019 172.392 174.700 -0.480 0.000 1.360 53 T CA -1.242 60.420 62.100 -0.730 0.000 1.055 53 T CB 2.566 70.416 68.868 -1.696 0.000 1.261 53 T HN 0.002 8.017 8.240 -0.375 0.000 0.485 54 I N 6.400 126.681 120.570 -0.482 0.000 2.533 54 I HA -0.070 3.615 4.170 -1.043 -0.141 0.284 54 I C -0.918 174.989 176.117 -0.350 0.000 1.109 54 I CA 0.758 61.689 61.300 -0.616 0.000 1.412 54 I CB 0.351 38.041 38.000 -0.516 0.000 1.396 54 I HN 0.458 8.414 8.210 -0.423 0.000 0.543 55 F N 8.966 128.681 119.950 -0.392 0.000 2.411 55 F HA 0.248 4.669 4.527 -0.176 0.000 0.352 55 F C -1.405 174.305 175.800 -0.151 0.000 1.123 55 F CA -0.285 57.596 58.000 -0.198 0.000 1.044 55 F CB 2.551 41.495 39.000 -0.093 0.000 1.135 55 F HN -0.280 7.868 8.300 -0.255 0.000 0.461 56 T N 2.295 116.545 114.554 -0.508 0.000 3.125 56 T HA 0.162 4.435 4.350 -0.128 0.000 0.252 56 T C 0.061 174.538 174.700 -0.373 0.000 0.981 56 T CA -0.622 61.297 62.100 -0.301 0.000 1.069 56 T CB 1.600 70.332 68.868 -0.226 0.000 1.091 56 T HN 0.240 8.017 8.240 -0.773 0.000 0.460 57 G N 0.843 109.296 108.800 -0.577 0.000 3.198 57 G HA2 -0.150 3.528 3.960 -0.470 0.000 0.228 57 G HA3 -0.150 3.688 3.960 -0.202 0.000 0.228 57 G C -1.093 173.649 174.900 -0.263 0.000 1.499 57 G CA -0.471 44.398 45.100 -0.385 0.000 1.104 57 G HN -0.084 7.807 8.290 -0.665 0.000 0.563 58 Q N -0.657 118.950 119.800 -0.322 0.000 2.394 58 Q HA -0.258 3.993 4.340 -0.148 0.000 0.303 58 Q C 1.083 177.035 176.000 -0.080 0.000 1.117 58 Q CA 0.157 55.858 55.803 -0.170 0.000 0.966 58 Q CB 0.783 29.429 28.738 -0.154 0.000 1.275 58 Q HN -0.556 7.406 8.270 -0.513 0.000 0.429 59 A N 2.258 125.050 122.820 -0.047 0.000 1.944 59 A HA -0.270 4.041 4.320 -0.014 0.000 0.222 59 A C 0.003 177.599 177.584 0.021 0.000 1.237 59 A CA 2.136 54.166 52.037 -0.012 0.000 0.668 59 A CB -0.046 18.949 19.000 -0.007 0.000 0.830 59 A HN 0.401 8.518 8.150 -0.055 0.000 0.471 60 N N -4.451 114.274 118.700 0.041 0.000 2.452 60 N HA 0.010 4.826 4.740 0.127 0.000 0.277 60 N C -0.885 174.721 175.510 0.160 0.000 1.078 60 N CA -0.553 52.561 53.050 0.107 0.000 0.947 60 N CB 1.124 39.668 38.487 0.095 0.000 1.655 60 N HN -0.719 7.668 8.380 0.018 0.004 0.490 61 F N 6.611 126.626 119.950 0.109 0.000 2.141 61 F HA -0.365 4.289 4.527 0.211 0.000 0.300 61 F C 0.935 176.848 175.800 0.190 0.000 1.079 61 F CA 3.384 61.489 58.000 0.175 0.000 1.264 61 F CB 0.351 39.456 39.000 0.175 0.000 1.011 61 F HN 0.667 9.191 8.300 0.373 0.000 0.487 62 I N -2.670 118.027 120.570 0.213 0.000 2.099 62 I HA -0.578 3.688 4.170 0.160 0.000 0.239 62 I C 2.041 178.179 176.117 0.036 0.000 1.066 62 I CA 3.184 64.562 61.300 0.131 0.000 1.324 62 I CB -1.578 36.514 38.000 0.153 0.000 1.037 62 I HN -0.617 7.956 8.210 0.307 -0.179 0.401 63 S N -0.348 115.374 115.700 0.037 0.000 2.389 63 S HA -0.431 4.045 4.470 0.010 0.000 0.229 63 S C 2.046 176.647 174.600 0.001 0.000 1.048 63 S CA 3.676 61.884 58.200 0.012 0.000 1.117 63 S CB -0.401 62.805 63.200 0.010 0.000 1.020 63 S HN -0.592 7.756 8.310 0.063 0.000 0.430 64 L N 1.180 122.403 121.223 -0.000 0.000 1.943 64 L HA -0.356 4.010 4.340 0.044 0.000 0.215 64 L C 1.773 178.722 176.870 0.132 0.000 1.074 64 L CA 2.935 57.804 54.840 0.049 0.000 0.759 64 L CB -0.204 41.874 42.059 0.032 0.000 0.888 64 L HN -0.872 7.352 8.230 -0.009 0.000 0.433 65 Y N -1.382 118.810 120.300 -0.179 0.000 2.271 65 Y HA -0.538 3.876 4.550 -0.227 0.000 0.284 65 Y C 2.393 178.160 175.900 -0.221 0.000 1.189 65 Y CA 2.394 60.308 58.100 -0.310 0.000 1.229 65 Y CB -0.581 37.464 38.460 -0.692 0.000 0.973 65 Y HN -0.156 8.048 8.280 -0.127 0.000 0.537 66 N N -1.206 117.424 118.700 -0.116 0.000 2.039 66 N HA -0.285 4.330 4.740 -0.209 0.000 0.193 66 N C 2.197 177.615 175.510 -0.155 0.000 1.044 66 N CA 2.896 55.858 53.050 -0.148 0.000 0.847 66 N CB -0.001 38.449 38.487 -0.061 0.000 1.030 66 N HN 0.133 8.336 8.380 -0.034 0.156 0.422 67 S N 2.083 117.744 115.700 -0.064 0.000 3.456 67 S HA 0.002 4.435 4.470 -0.062 0.000 0.229 67 S C 0.383 174.989 174.600 0.011 0.000 1.416 67 S CA -0.754 57.426 58.200 -0.032 0.000 1.197 67 S CB -1.127 62.075 63.200 0.004 0.000 1.201 67 S HN -0.385 7.911 8.310 -0.023 0.000 0.479 68 V N 3.828 123.654 119.914 -0.146 0.000 2.370 68 V HA -0.422 3.554 4.120 -0.241 0.000 0.252 68 V C 0.868 176.966 176.094 0.008 0.000 1.068 68 V CA 3.299 65.461 62.300 -0.229 0.000 1.061 68 V CB 0.107 31.599 31.823 -0.551 0.000 0.656 68 V HN -0.297 7.640 8.190 -0.255 0.100 0.455 69 D N -2.287 118.093 120.400 -0.034 0.000 2.244 69 D HA -0.333 4.294 4.640 -0.023 0.000 0.197 69 D C 1.241 177.568 176.300 0.046 0.000 1.006 69 D CA 2.736 56.732 54.000 -0.006 0.000 0.888 69 D CB -0.056 40.730 40.800 -0.023 0.000 0.912 69 D HN 0.338 8.643 8.370 -0.081 0.017 0.452 70 S N -2.089 113.666 115.700 0.092 0.000 2.371 70 S HA -0.092 4.391 4.470 0.021 0.000 0.224 70 S C 0.629 175.278 174.600 0.082 0.000 1.029 70 S CA 1.386 59.627 58.200 0.067 0.000 0.978 70 S CB 0.483 63.710 63.200 0.044 0.000 0.833 70 S HN -0.269 7.961 8.310 0.106 0.143 0.466 71 W N -0.051 121.180 121.300 -0.115 0.000 2.456 71 W HA -0.360 4.201 4.660 -0.165 0.000 0.343 71 W C 0.445 176.847 176.519 -0.195 0.000 1.211 71 W CA 1.834 59.091 57.345 -0.148 0.000 1.353 71 W CB -0.021 29.378 29.460 -0.102 0.000 1.189 71 W HN -0.338 8.084 8.180 0.572 0.101 0.587 72 M N 0.712 120.201 119.600 -0.184 0.000 2.274 72 M HA 0.100 4.487 4.480 -0.155 0.000 0.344 72 M C -0.781 175.442 176.300 -0.128 0.000 1.161 72 M CA -0.104 55.011 55.300 -0.308 0.000 1.126 72 M CB 1.282 33.368 32.600 -0.857 0.000 1.522 72 M HN -0.152 7.927 8.290 -0.350 0.000 0.461 73 I N 0.430 120.996 120.570 -0.006 0.000 2.619 73 I HA 0.803 5.296 4.170 0.099 -0.264 0.292 73 I C -0.333 175.830 176.117 0.078 0.000 1.100 73 I CA -1.159 60.178 61.300 0.062 0.000 1.043 73 I CB 3.703 41.724 38.000 0.035 0.000 1.239 73 I HN 0.071 8.275 8.210 -0.011 0.000 0.420 74 V N 7.235 127.174 119.914 0.043 0.000 2.380 74 V HA 0.409 4.551 4.120 0.037 0.000 0.268 74 V C -2.081 173.979 176.094 -0.057 0.000 1.008 74 V CA -2.391 59.894 62.300 -0.026 0.000 0.823 74 V CB 1.865 33.568 31.823 -0.200 0.000 1.053 74 V HN 0.308 8.518 8.190 0.033 0.000 0.446 75 P HA 0.145 4.569 4.420 0.007 0.000 0.296 75 P C -0.476 176.859 177.300 0.058 0.000 1.295 75 P CA -0.780 62.332 63.100 0.020 0.000 0.754 75 P CB 0.958 32.671 31.700 0.022 0.000 1.311 76 N N -4.194 114.544 118.700 0.064 0.000 2.740 76 N HA -0.327 4.455 4.740 0.071 0.000 0.248 76 N C -1.531 174.062 175.510 0.138 0.000 1.062 76 N CA 1.054 54.157 53.050 0.088 0.000 0.704 76 N CB -0.688 37.853 38.487 0.090 0.000 0.968 76 N HN 0.201 8.608 8.380 0.044 0.000 0.547 77 I N -0.454 120.206 120.570 0.150 0.000 2.306 77 I HA 0.091 4.514 4.170 0.278 -0.086 0.288 77 I C -0.803 175.461 176.117 0.245 0.000 1.036 77 I CA -0.427 61.014 61.300 0.235 0.000 1.221 77 I CB 0.166 38.307 38.000 0.236 0.000 1.385 77 I HN -0.656 7.613 8.210 0.113 0.009 0.472 78 K N 6.977 127.497 120.400 0.199 0.000 2.861 78 K HA 0.170 4.617 4.320 0.213 0.000 0.210 78 K C -1.680 174.990 176.600 0.116 0.000 1.112 78 K CA -0.832 55.553 56.287 0.162 0.000 1.076 78 K CB 0.043 32.597 32.500 0.090 0.000 0.853 78 K HN 0.568 8.925 8.250 0.180 0.000 0.463 79 Q N -1.200 118.685 119.800 0.143 0.000 2.668 79 Q HA 0.334 4.593 4.340 -0.135 0.000 0.298 79 Q C -1.306 174.603 176.000 -0.151 0.000 1.071 79 Q CA -1.491 54.255 55.803 -0.096 0.000 0.789 79 Q CB 2.069 30.656 28.738 -0.251 0.000 1.497 79 Q HN -0.320 8.044 8.270 0.276 0.071 0.460 80 N N -2.716 115.539 118.700 -0.742 0.000 2.214 80 N HA 0.022 4.166 4.740 -0.994 0.000 0.214 80 N C -1.703 172.655 175.510 -1.921 0.000 1.132 80 N CA 0.022 52.389 53.050 -1.138 0.000 0.856 80 N CB 0.995 39.091 38.487 -0.651 0.000 1.020 80 N HN 0.401 8.188 8.380 -0.987 0.000 0.509 81 H N -4.983 113.274 119.070 -1.354 0.000 3.184 81 H HA 0.502 4.176 4.556 -1.833 -0.219 0.317 81 H C -1.952 173.075 175.328 -0.503 0.000 1.065 81 H CA -1.074 54.192 56.048 -1.303 0.000 1.462 81 H CB 0.762 29.705 29.762 -1.364 0.000 2.037 81 H HN -0.708 6.739 8.280 -1.256 0.079 0.431 82 Y N 5.352 125.558 120.300 -0.156 0.000 2.328 82 Y HA 0.162 4.759 4.550 0.078 0.000 0.336 82 Y C -1.801 174.137 175.900 0.064 0.000 0.960 82 Y CA -1.959 56.215 58.100 0.124 0.000 1.134 82 Y CB 2.117 40.797 38.460 0.368 0.000 1.166 82 Y HN -0.318 7.950 8.280 -0.021 0.000 0.464 83 T N 9.466 123.899 114.554 -0.201 0.000 2.727 83 T HA 0.128 4.651 4.350 -0.016 -0.183 0.295 83 T C -0.805 173.942 174.700 0.079 0.000 0.915 83 T CA -0.158 61.903 62.100 -0.065 0.000 1.066 83 T CB -0.092 68.744 68.868 -0.054 0.000 0.891 83 T HN 0.299 8.268 8.240 -0.451 0.000 0.516 84 V N 7.225 127.242 119.914 0.172 0.000 2.488 84 V HA -0.064 4.302 4.120 0.409 0.000 0.277 84 V C -1.379 174.719 176.094 0.006 0.000 1.046 84 V CA -0.452 61.938 62.300 0.150 0.000 0.986 84 V CB 0.407 32.163 31.823 -0.110 0.000 0.989 84 V HN 0.544 8.783 8.190 0.083 0.000 0.475 85 H N 6.049 125.113 119.070 -0.011 0.000 2.529 85 H HA 0.197 4.725 4.556 -0.045 0.000 0.348 85 H C 0.915 176.253 175.328 0.017 0.000 1.152 85 H CA -1.102 54.939 56.048 -0.012 0.000 1.202 85 H CB 2.623 32.392 29.762 0.011 0.000 1.562 85 H HN 0.176 8.644 8.280 0.312 0.000 0.515 86 G N 2.320 111.178 108.800 0.095 0.000 2.392 86 G HA2 -0.373 3.651 3.960 0.107 0.000 0.215 86 G HA3 -0.373 3.673 3.960 0.144 0.000 0.215 86 G C -1.925 173.015 174.900 0.066 0.000 1.097 86 G CA -0.080 45.083 45.100 0.104 0.000 0.840 86 G HN 0.334 8.646 8.290 0.037 0.000 0.492 87 L N -1.847 119.366 121.223 -0.017 0.000 2.341 87 L HA 0.254 4.618 4.340 0.040 0.000 0.267 87 L C -0.956 175.971 176.870 0.094 0.000 1.022 87 L CA -1.726 53.083 54.840 -0.053 0.000 0.844 87 L CB 2.135 43.967 42.059 -0.379 0.000 1.436 87 L HN -0.811 7.396 8.230 -0.038 0.000 0.483 88 Q N -1.197 118.738 119.800 0.225 0.000 2.337 88 Q HA 0.294 4.714 4.340 0.133 0.000 0.266 88 Q C -0.899 175.203 176.000 0.169 0.000 1.023 88 Q CA -1.502 54.415 55.803 0.190 0.000 0.829 88 Q CB 2.363 31.217 28.738 0.193 0.000 1.306 88 Q HN 0.143 8.657 8.270 0.407 0.000 0.449 89 S N 2.087 117.854 115.700 0.112 0.000 2.560 89 S HA -0.119 4.573 4.470 0.088 -0.169 0.284 89 S C 1.257 175.911 174.600 0.089 0.000 1.327 89 S CA 0.693 58.948 58.200 0.091 0.000 1.055 89 S CB 0.191 63.432 63.200 0.069 0.000 0.868 89 S HN 0.333 8.703 8.310 0.099 0.000 0.506 90 G N 3.094 111.943 108.800 0.081 0.000 2.370 90 G HA2 -0.392 3.609 3.960 0.068 0.000 0.293 90 G HA3 -0.392 3.600 3.960 0.054 0.000 0.293 90 G C -0.929 174.025 174.900 0.090 0.000 0.992 90 G CA 0.862 46.006 45.100 0.073 0.000 1.247 90 G HN 0.020 8.353 8.290 0.072 0.000 0.505 91 T N 1.181 115.819 114.554 0.140 0.000 2.956 91 T HA 0.239 4.628 4.350 0.066 0.000 0.312 91 T C -1.139 173.660 174.700 0.164 0.000 1.151 91 T CA -0.428 61.747 62.100 0.124 0.000 1.024 91 T CB 3.157 72.105 68.868 0.134 0.000 1.140 91 T HN -0.449 7.895 8.240 0.172 0.000 0.473 92 R N 3.650 124.182 120.500 0.053 0.000 2.594 92 R HA 0.095 4.638 4.340 0.164 -0.105 0.272 92 R C -0.599 175.666 176.300 -0.059 0.000 1.074 92 R CA 0.663 56.815 56.100 0.086 0.000 1.105 92 R CB 1.075 31.453 30.300 0.130 0.000 1.008 92 R HN 0.650 8.929 8.270 0.016 0.000 0.472 93 Y N 1.010 121.390 120.300 0.134 0.000 2.330 93 Y HA 0.314 5.010 4.550 -0.016 -0.155 0.324 93 Y C -0.928 175.009 175.900 0.063 0.000 1.093 93 Y CA -0.323 57.812 58.100 0.059 0.000 1.103 93 Y CB 3.707 42.237 38.460 0.117 0.000 1.183 93 Y HN 0.625 9.077 8.280 0.287 0.000 0.433 94 I N 2.916 123.523 120.570 0.062 0.000 2.342 94 I HA 0.077 4.572 4.170 0.270 -0.162 0.291 94 I C -1.203 174.980 176.117 0.109 0.000 1.010 94 I CA -0.175 61.222 61.300 0.161 0.000 1.308 94 I CB 1.192 39.321 38.000 0.215 0.000 1.400 94 I HN 0.375 8.562 8.210 -0.038 0.000 0.488 95 F N 6.912 127.054 119.950 0.321 0.000 2.480 95 F HA 0.711 5.679 4.527 0.436 -0.179 0.329 95 F C -0.766 175.219 175.800 0.309 0.000 1.091 95 F CA -1.882 56.327 58.000 0.347 0.000 0.972 95 F CB 3.826 42.991 39.000 0.274 0.000 1.150 95 F HN 0.452 9.128 8.300 0.626 0.000 0.467 96 I N 0.784 121.628 120.570 0.456 0.000 2.531 96 I HA 0.242 4.564 4.170 0.253 0.000 0.283 96 I C -1.451 174.770 176.117 0.173 0.000 1.083 96 I CA -0.224 61.245 61.300 0.281 0.000 1.071 96 I CB 3.368 41.503 38.000 0.224 0.000 1.210 96 I HN 0.927 9.326 8.210 0.486 0.103 0.450 97 V N 8.240 128.210 119.914 0.093 0.000 2.432 97 V HA 0.127 4.348 4.120 -0.120 -0.173 0.271 97 V C -1.340 174.740 176.094 -0.023 0.000 1.046 97 V CA -0.453 61.801 62.300 -0.076 0.000 0.945 97 V CB 0.859 32.512 31.823 -0.284 0.000 0.992 97 V HN 0.083 8.351 8.190 0.131 0.000 0.471 98 K N 8.891 129.277 120.400 -0.024 0.000 2.449 98 K HA 0.638 5.180 4.320 0.018 -0.211 0.257 98 K C -1.493 175.101 176.600 -0.010 0.000 0.989 98 K CA -2.152 54.134 56.287 -0.001 0.000 0.916 98 K CB 2.549 35.041 32.500 -0.014 0.000 1.136 98 K HN 0.265 8.484 8.250 -0.051 0.000 0.439 99 A N 7.316 130.134 122.820 -0.004 0.000 2.440 99 A HA 0.077 4.179 4.320 -0.363 0.000 0.251 99 A C -1.840 175.638 177.584 -0.177 0.000 1.089 99 A CA -0.043 51.886 52.037 -0.179 0.000 0.779 99 A CB 1.028 19.943 19.000 -0.141 0.000 1.022 99 A HN 0.049 8.220 8.150 0.036 0.000 0.492 100 I N 2.191 122.607 120.570 -0.257 0.000 2.498 100 I HA 0.698 4.969 4.170 -0.106 -0.164 0.290 100 I C -1.337 174.686 176.117 -0.157 0.000 1.032 100 I CA -1.183 60.024 61.300 -0.155 0.000 1.073 100 I CB 2.655 40.586 38.000 -0.115 0.000 1.251 100 I HN -0.393 7.567 8.210 -0.416 0.000 0.426 101 N N 5.779 124.423 118.700 -0.093 0.000 3.102 101 N HA 0.416 5.191 4.740 -0.082 -0.085 0.299 101 N C -0.969 174.520 175.510 -0.036 0.000 1.482 101 N CA -2.019 50.990 53.050 -0.067 0.000 0.785 101 N CB 1.378 39.835 38.487 -0.050 0.000 1.680 101 N HN 0.382 8.721 8.380 -0.069 0.000 0.594 102 Q N 0.447 120.235 119.800 -0.021 0.000 2.181 102 Q HA -0.271 4.061 4.340 -0.013 0.000 0.205 102 Q C 0.597 176.594 176.000 -0.004 0.000 0.980 102 Q CA 2.530 58.327 55.803 -0.010 0.000 0.862 102 Q CB -0.163 28.574 28.738 -0.001 0.000 0.905 102 Q HN 0.436 8.695 8.270 -0.019 0.000 0.429 103 A N -1.739 121.082 122.820 0.003 0.000 1.823 103 A HA 0.009 4.336 4.320 0.012 0.000 0.214 103 A C 0.134 177.720 177.584 0.003 0.000 1.225 103 A CA 1.121 53.166 52.037 0.013 0.000 0.604 103 A CB 0.534 19.556 19.000 0.037 0.000 0.878 103 A HN 0.016 8.219 8.150 0.002 -0.052 0.450 104 G N -3.388 105.413 108.800 0.002 0.000 2.894 104 G HA2 0.195 4.145 3.960 -0.016 0.000 0.164 104 G HA3 0.195 4.153 3.960 -0.003 0.000 0.164 104 G C -2.807 172.081 174.900 -0.019 0.000 1.180 104 G CA -0.536 44.558 45.100 -0.009 0.000 0.997 104 G HN 0.229 8.868 8.290 0.008 -0.345 0.572 105 S N -0.648 115.042 115.700 -0.017 0.000 2.564 105 S HA 0.884 5.523 4.470 -0.038 -0.191 0.274 105 S C -1.114 173.483 174.600 -0.005 0.000 1.124 105 S CA -1.216 56.969 58.200 -0.025 0.000 0.869 105 S CB 3.658 66.835 63.200 -0.038 0.000 1.105 105 S HN -0.159 8.145 8.310 -0.011 0.000 0.472 106 R N 0.708 121.208 120.500 0.001 0.000 2.473 106 R HA 0.279 4.635 4.340 0.026 0.000 0.303 106 R C -1.862 174.454 176.300 0.028 0.000 1.002 106 R CA -1.521 54.594 56.100 0.026 0.000 0.884 106 R CB 2.454 32.787 30.300 0.054 0.000 1.173 106 R HN 0.581 8.842 8.270 -0.015 0.000 0.464 107 N N 6.249 124.966 118.700 0.028 0.000 2.430 107 N HA 0.038 4.796 4.740 0.029 0.000 0.265 107 N C -0.384 175.162 175.510 0.061 0.000 1.100 107 N CA 0.599 53.672 53.050 0.037 0.000 0.961 107 N CB 0.894 39.401 38.487 0.034 0.000 1.075 107 N HN 0.318 8.712 8.380 0.023 0.000 0.478 108 S N 5.506 121.246 115.700 0.068 0.000 2.634 108 S HA 0.078 4.594 4.470 0.075 0.000 0.261 108 S C 0.103 174.751 174.600 0.081 0.000 1.271 108 S CA -0.477 57.770 58.200 0.079 0.000 0.985 108 S CB 1.707 64.960 63.200 0.089 0.000 0.968 108 S HN -0.271 8.075 8.310 0.061 0.000 0.568 109 E N -0.216 120.026 120.200 0.071 0.000 2.404 109 E HA 0.081 4.452 4.350 0.034 0.000 0.261 109 E C -1.551 175.095 176.600 0.076 0.000 1.074 109 E CA -1.074 55.356 56.400 0.051 0.000 0.917 109 E CB -0.084 29.634 29.700 0.030 0.000 0.965 109 E HN 0.276 8.679 8.360 0.072 0.000 0.433 110 P HA -0.019 4.652 4.420 0.197 -0.133 0.271 110 P C -1.118 176.245 177.300 0.105 0.000 1.233 110 P CA -0.113 63.057 63.100 0.117 0.000 0.764 110 P CB 0.526 32.279 31.700 0.088 0.000 0.825 111 T N 8.139 122.806 114.554 0.189 0.000 2.781 111 T HA 0.178 4.586 4.350 0.097 0.000 0.305 111 T C -0.759 174.068 174.700 0.212 0.000 1.001 111 T CA -0.384 61.819 62.100 0.170 0.000 0.950 111 T CB 1.121 70.105 68.868 0.193 0.000 0.955 111 T HN 0.686 9.085 8.240 0.264 0.000 0.471 112 R N 7.660 128.221 120.500 0.101 0.000 2.442 112 R HA -0.106 4.306 4.340 0.120 0.000 0.291 112 R C -0.800 175.587 176.300 0.145 0.000 1.069 112 R CA 0.542 56.692 56.100 0.083 0.000 1.022 112 R CB 0.482 30.744 30.300 -0.063 0.000 0.976 112 R HN 0.437 8.731 8.270 0.040 0.000 0.443 113 L N 2.715 124.082 121.223 0.239 0.000 2.472 113 L HA 0.284 4.701 4.340 0.129 0.000 0.260 113 L C -1.833 175.189 176.870 0.254 0.000 0.963 113 L CA -0.965 54.010 54.840 0.225 0.000 0.829 113 L CB 4.045 46.249 42.059 0.243 0.000 1.348 113 L HN 0.406 8.807 8.230 0.285 0.000 0.408 114 K N 0.898 121.394 120.400 0.161 0.000 2.267 114 K HA 0.642 5.270 4.320 0.235 -0.166 0.246 114 K C 0.151 176.820 176.600 0.117 0.000 0.954 114 K CA -2.088 54.295 56.287 0.161 0.000 0.824 114 K CB 3.412 35.973 32.500 0.101 0.000 1.167 114 K HN 0.118 8.432 8.250 0.106 0.000 0.431 115 T N -0.588 114.041 114.554 0.126 0.000 2.862 115 T HA 0.113 4.469 4.350 0.010 0.000 0.276 115 T C -0.461 174.253 174.700 0.024 0.000 0.974 115 T CA -1.262 60.869 62.100 0.052 0.000 0.966 115 T CB 1.603 70.504 68.868 0.055 0.000 1.072 115 T HN -0.045 8.303 8.240 0.179 0.000 0.538 116 N N 0.925 119.616 118.700 -0.015 0.000 2.483 116 N HA 0.136 4.866 4.740 -0.016 0.000 0.269 116 N C 1.360 176.870 175.510 -0.001 0.000 1.209 116 N CA -0.267 52.770 53.050 -0.022 0.000 0.969 116 N CB 0.442 38.890 38.487 -0.065 0.000 1.173 116 N HN -0.364 7.880 8.380 -0.045 0.109 0.475 117 S N 1.665 117.359 115.700 -0.009 0.000 2.444 117 S HA -0.334 4.143 4.470 0.013 0.000 0.225 117 S C -0.003 174.597 174.600 -0.000 0.000 1.042 117 S CA 3.074 61.273 58.200 -0.001 0.000 1.132 117 S CB 0.419 63.612 63.200 -0.011 0.000 1.099 117 S HN 0.274 8.573 8.310 -0.018 0.000 0.417 118 Q N -2.312 117.471 119.800 -0.029 0.000 2.495 118 Q HA 0.197 4.532 4.340 -0.009 0.000 0.287 118 Q C -2.221 173.711 176.000 -0.114 0.000 1.078 118 Q CA -2.357 53.420 55.803 -0.044 0.000 0.793 118 Q CB 1.250 29.960 28.738 -0.046 0.000 1.459 118 Q HN -0.425 7.817 8.270 -0.047 0.000 0.422 119 P HA 0.088 4.284 4.420 -0.373 0.000 0.282 119 P C -0.901 176.204 177.300 -0.326 0.000 1.286 119 P CA -0.843 62.001 63.100 -0.427 0.000 0.777 119 P CB 0.492 31.712 31.700 -0.800 0.000 1.184 120 F N -0.739 119.150 119.950 -0.101 0.000 2.578 120 F HA -0.071 4.441 4.527 -0.025 0.000 0.376 120 F C 0.991 176.755 175.800 -0.060 0.000 1.085 120 F CA 0.858 58.828 58.000 -0.051 0.000 1.260 120 F CB -0.455 38.526 39.000 -0.032 0.000 1.095 120 F HN 0.079 8.186 8.300 -0.322 0.000 0.573 121 K N 5.546 126.021 120.400 0.124 0.000 2.234 121 K HA 0.112 4.452 4.320 0.033 0.000 0.282 121 K C -0.187 176.451 176.600 0.062 0.000 1.039 121 K CA -0.071 56.251 56.287 0.060 0.000 0.928 121 K CB 0.744 33.265 32.500 0.035 0.000 1.039 121 K HN 0.169 8.502 8.250 0.139 0.000 0.470 122 S N 3.905 119.627 115.700 0.036 0.000 2.488 122 S HA 0.151 4.636 4.470 0.025 0.000 0.310 122 S C 0.125 174.733 174.600 0.013 0.000 1.093 122 S CA -0.286 57.928 58.200 0.023 0.000 1.129 122 S CB -0.783 62.426 63.200 0.015 0.000 0.989 122 S HN 0.291 8.616 8.310 0.026 0.000 0.479 123 G N 5.372 114.179 108.800 0.013 0.000 1.829 123 G HA2 -0.195 3.768 3.960 0.006 0.000 0.214 123 G HA3 -0.195 3.769 3.960 0.007 0.000 0.214 123 G C -2.968 171.937 174.900 0.009 0.000 1.627 123 G CA 0.044 45.149 45.100 0.008 0.000 1.390 123 G HN -0.019 8.280 8.290 0.016 0.000 0.458 124 P HA 0.122 4.546 4.420 0.007 0.000 0.259 124 P C -1.926 175.381 177.300 0.012 0.000 1.635 124 P CA 0.095 63.200 63.100 0.008 0.000 1.199 124 P CB -1.498 30.206 31.700 0.006 0.000 1.850 125 S N 2.182 117.890 115.700 0.013 0.000 2.511 125 S HA 0.076 4.556 4.470 0.015 0.000 0.283 125 S C -1.284 173.326 174.600 0.017 0.000 1.078 125 S CA 0.136 58.347 58.200 0.018 0.000 0.994 125 S CB 1.625 64.842 63.200 0.028 0.000 1.171 125 S HN -0.526 7.771 8.310 0.011 0.019 0.444 126 S N 4.253 119.961 115.700 0.014 0.000 2.566 126 S HA 0.340 4.817 4.470 0.011 0.000 0.298 126 S C 0.003 174.611 174.600 0.013 0.000 1.083 126 S CA -0.052 58.155 58.200 0.011 0.000 0.978 126 S CB 1.121 64.326 63.200 0.007 0.000 1.073 126 S HN 0.107 8.425 8.310 0.013 0.000 0.491 127 G N 0.000 108.807 108.800 0.011 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 127 G CA 0.000 45.107 45.100 0.011 0.000 0.502 127 G HN 0.000 8.296 8.290 0.009 0.000 0.925