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 1ivz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSS SQHFNLNFTI TNLPYSQDIA QPSTTKYQQT KRSIENALNQ DATA SEQUENCE LFRNSSIKSY FSDCQVLAFR SVSNNNNHTG VDSLCNFSPL ARRVDRVAIY DATA SEQUENCE EEFLRMTHNG TQLLNFTLDR KSVFVDSGPS SG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.219 115.917 115.700 -0.004 0.000 3.471 2 S HA -0.025 4.442 4.470 -0.005 0.000 0.577 2 S C -0.611 173.986 174.600 -0.004 0.000 0.626 2 S CA 0.238 58.436 58.200 -0.004 0.000 1.399 2 S CB 0.349 63.546 63.200 -0.005 0.000 0.984 2 S HN -0.052 8.255 8.310 -0.004 0.000 0.905 3 S N 2.542 118.240 115.700 -0.004 0.000 2.562 3 S HA 0.082 4.550 4.470 -0.003 0.000 0.246 3 S C 0.093 174.690 174.600 -0.004 0.000 1.056 3 S CA -0.217 57.981 58.200 -0.003 0.000 1.042 3 S CB 0.631 63.829 63.200 -0.003 0.000 0.822 3 S HN 0.342 8.649 8.310 -0.005 0.000 0.465 4 G N 2.000 110.797 108.800 -0.005 0.000 2.451 4 G HA2 -0.048 3.910 3.960 -0.005 0.000 0.083 4 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.083 4 G C -1.636 173.260 174.900 -0.007 0.000 1.107 4 G CA -0.232 44.864 45.100 -0.005 0.000 1.117 4 G HN -0.341 7.871 8.290 -0.005 0.074 0.454 5 S N -0.678 115.017 115.700 -0.008 0.000 3.312 5 S HA -0.174 4.289 4.470 -0.012 0.000 0.667 5 S C -0.961 173.633 174.600 -0.010 0.000 0.777 5 S CA 0.696 58.889 58.200 -0.010 0.000 1.365 5 S CB -0.065 63.129 63.200 -0.011 0.000 1.146 5 S HN -0.033 8.272 8.310 -0.008 0.000 0.726 6 S N 2.488 118.181 115.700 -0.011 0.000 2.885 6 S HA 0.074 4.537 4.470 -0.010 0.000 0.238 6 S C -0.620 173.972 174.600 -0.012 0.000 0.766 6 S CA -0.081 58.113 58.200 -0.011 0.000 1.089 6 S CB 0.886 64.081 63.200 -0.008 0.000 1.396 6 S HN 0.035 8.338 8.310 -0.012 0.000 0.509 7 G N 0.717 109.508 108.800 -0.015 0.000 2.470 7 G HA2 -0.250 3.698 3.960 -0.021 0.000 0.286 7 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.286 7 G C -1.128 173.761 174.900 -0.018 0.000 1.115 7 G CA -0.072 45.017 45.100 -0.018 0.000 1.122 7 G HN 0.127 8.408 8.290 -0.016 0.000 0.522 8 S N -0.169 115.520 115.700 -0.019 0.000 2.569 8 S HA 0.314 4.773 4.470 -0.018 0.000 0.280 8 S C -0.126 174.461 174.600 -0.023 0.000 1.111 8 S CA -0.614 57.575 58.200 -0.018 0.000 0.887 8 S CB 1.659 64.852 63.200 -0.012 0.000 1.095 8 S HN -0.369 7.929 8.310 -0.020 0.000 0.476 9 S N 0.818 116.505 115.700 -0.023 0.000 3.718 9 S HA 0.160 4.613 4.470 -0.029 0.000 0.238 9 S C -1.245 173.346 174.600 -0.015 0.000 1.136 9 S CA 0.158 58.340 58.200 -0.028 0.000 0.950 9 S CB 0.707 63.880 63.200 -0.045 0.000 1.096 9 S HN 0.210 8.509 8.310 -0.019 0.000 0.467 10 S N -0.038 115.655 115.700 -0.012 0.000 3.657 10 S HA -0.283 4.187 4.470 0.000 0.000 0.793 10 S C -1.162 173.449 174.600 0.019 0.000 1.375 10 S CA 1.522 59.724 58.200 0.004 0.000 1.212 10 S CB 0.214 63.421 63.200 0.012 0.000 0.468 10 S HN -0.073 8.226 8.310 -0.018 0.000 0.550 11 S N -0.918 114.804 115.700 0.037 0.000 3.547 11 S HA -0.292 4.386 4.470 0.079 -0.161 0.832 11 S C -1.461 173.181 174.600 0.072 0.000 1.254 11 S CA 1.317 59.560 58.200 0.072 0.000 0.991 11 S CB 0.462 63.722 63.200 0.100 0.000 0.544 11 S HN 0.309 8.638 8.310 0.033 0.000 0.369 12 Q N 0.495 120.356 119.800 0.101 0.000 2.421 12 Q HA 0.302 4.648 4.340 0.011 0.000 0.280 12 Q C -2.298 173.769 176.000 0.113 0.000 1.085 12 Q CA -1.637 54.184 55.803 0.030 0.000 0.807 12 Q CB 3.671 32.329 28.738 -0.133 0.000 1.405 12 Q HN 0.045 8.390 8.270 0.124 0.000 0.419 13 H N 0.947 119.873 119.070 -0.239 0.000 2.547 13 H HA 0.259 4.803 4.556 -0.020 0.000 0.342 13 H C -1.590 173.552 175.328 -0.309 0.000 1.048 13 H CA -1.213 54.742 56.048 -0.154 0.000 1.204 13 H CB 2.964 32.664 29.762 -0.103 0.000 1.493 13 H HN 0.267 8.504 8.280 -0.071 0.000 0.511 14 F N 2.943 122.902 119.950 0.015 0.000 2.482 14 F HA 0.218 4.839 4.527 0.003 -0.092 0.331 14 F C -0.866 174.968 175.800 0.058 0.000 1.115 14 F CA -1.099 56.907 58.000 0.010 0.000 0.955 14 F CB 2.999 41.984 39.000 -0.025 0.000 1.136 14 F HN -0.199 8.227 8.300 0.210 0.000 0.452 15 N N 3.368 122.207 118.700 0.232 0.000 2.405 15 N HA 0.003 4.840 4.740 0.162 0.000 0.260 15 N C -1.305 174.341 175.510 0.226 0.000 1.152 15 N CA 0.504 53.670 53.050 0.193 0.000 0.948 15 N CB 0.350 38.934 38.487 0.162 0.000 1.111 15 N HN 0.665 9.053 8.380 0.204 0.115 0.485 16 L N 5.950 127.297 121.223 0.208 0.000 2.275 16 L HA 0.207 4.676 4.340 0.216 0.000 0.288 16 L C -2.127 174.898 176.870 0.258 0.000 1.046 16 L CA -0.360 54.613 54.840 0.222 0.000 0.805 16 L CB 2.036 44.217 42.059 0.203 0.000 1.193 16 L HN 0.040 8.287 8.230 0.182 0.092 0.426 17 N N 5.629 124.532 118.700 0.340 0.000 2.287 17 N HA 0.979 6.131 4.740 0.218 -0.281 0.289 17 N C -1.822 173.996 175.510 0.513 0.000 1.066 17 N CA -0.566 52.681 53.050 0.330 0.000 0.841 17 N CB 4.283 42.922 38.487 0.253 0.000 1.599 17 N HN -0.215 8.367 8.380 0.337 0.000 0.476 18 F N -2.246 117.780 119.950 0.126 0.000 2.922 18 F HA 0.222 4.855 4.527 0.177 0.000 0.341 18 F C -2.119 173.768 175.800 0.145 0.000 1.140 18 F CA -0.489 57.601 58.000 0.151 0.000 1.203 18 F CB 1.308 40.401 39.000 0.155 0.000 1.491 18 F HN 0.004 8.289 8.300 -0.024 0.000 0.670 19 T N 6.022 120.627 114.554 0.084 0.000 2.916 19 T HA 0.119 4.649 4.350 -0.038 -0.202 0.303 19 T C -0.544 174.190 174.700 0.056 0.000 1.025 19 T CA 1.098 63.210 62.100 0.019 0.000 1.142 19 T CB 0.674 69.566 68.868 0.041 0.000 0.947 19 T HN 0.132 8.472 8.240 0.167 0.000 0.544 20 I N 6.934 127.530 120.570 0.044 0.000 2.337 20 I HA 0.204 4.484 4.170 0.183 0.000 0.285 20 I C -0.221 175.970 176.117 0.122 0.000 1.041 20 I CA -0.939 60.441 61.300 0.132 0.000 1.199 20 I CB -0.055 38.055 38.000 0.184 0.000 1.370 20 I HN 0.258 8.482 8.210 0.023 0.000 0.470 21 T N 4.011 118.598 114.554 0.054 0.000 2.849 21 T HA -0.288 4.140 4.350 0.130 0.000 0.270 21 T C 1.273 176.081 174.700 0.180 0.000 1.066 21 T CA 2.318 64.466 62.100 0.081 0.000 1.130 21 T CB 0.253 69.111 68.868 -0.017 0.000 0.864 21 T HN 0.272 8.535 8.240 0.038 0.000 0.481 22 N N 2.257 121.043 118.700 0.142 0.000 3.091 22 N HA 0.081 4.855 4.740 0.057 0.000 0.301 22 N C -1.837 173.741 175.510 0.113 0.000 1.325 22 N CA 0.142 53.243 53.050 0.084 0.000 1.143 22 N CB -0.151 38.338 38.487 0.004 0.000 1.450 22 N HN -0.414 8.020 8.380 0.158 0.040 0.542 23 L N -0.311 120.989 121.223 0.129 0.000 2.811 23 L HA 0.440 4.818 4.340 0.063 0.000 0.251 23 L C -3.096 173.815 176.870 0.069 0.000 0.971 23 L CA -1.822 53.073 54.840 0.092 0.000 0.990 23 L CB 2.461 44.581 42.059 0.101 0.000 1.320 23 L HN -0.586 7.646 8.230 0.153 0.089 0.473 24 P HA 0.088 4.552 4.420 0.073 0.000 0.271 24 P C -1.786 175.540 177.300 0.043 0.000 1.216 24 P CA -0.647 62.482 63.100 0.048 0.000 0.776 24 P CB 0.648 32.360 31.700 0.020 0.000 0.881 25 Y N 5.214 125.501 120.300 -0.021 0.000 2.636 25 Y HA -0.035 4.495 4.550 -0.034 0.000 0.341 25 Y C -1.081 174.816 175.900 -0.006 0.000 1.169 25 Y CA 0.345 58.436 58.100 -0.015 0.000 1.498 25 Y CB -0.903 37.562 38.460 0.008 0.000 1.362 25 Y HN -0.363 8.037 8.280 0.200 0.000 0.494 26 S N 5.056 120.698 115.700 -0.096 0.000 2.713 26 S HA 0.177 4.670 4.470 0.038 0.000 0.277 26 S C 0.266 174.820 174.600 -0.077 0.000 1.168 26 S CA -1.041 57.136 58.200 -0.039 0.000 0.994 26 S CB 1.961 65.135 63.200 -0.044 0.000 1.054 26 S HN -0.464 7.731 8.310 -0.192 0.000 0.555 27 Q N 0.410 120.202 119.800 -0.013 0.000 2.170 27 Q HA -0.265 4.092 4.340 0.027 0.000 0.203 27 Q C 1.586 177.566 176.000 -0.033 0.000 0.976 27 Q CA 3.510 59.311 55.803 -0.002 0.000 0.858 27 Q CB -0.506 28.240 28.738 0.014 0.000 0.907 27 Q HN 0.648 8.920 8.270 0.003 0.000 0.433 28 D N -1.680 118.697 120.400 -0.039 0.000 2.097 28 D HA -0.291 4.343 4.640 -0.009 0.000 0.195 28 D C 1.563 177.866 176.300 0.004 0.000 0.989 28 D CA 3.305 57.295 54.000 -0.017 0.000 0.827 28 D CB -0.562 40.234 40.800 -0.006 0.000 0.966 28 D HN 0.167 8.493 8.370 -0.039 0.020 0.456 29 I N -4.248 116.264 120.570 -0.096 0.000 2.700 29 I HA -0.306 3.940 4.170 0.127 0.000 0.261 29 I C 1.115 177.221 176.117 -0.019 0.000 1.219 29 I CA 0.796 62.031 61.300 -0.109 0.000 1.463 29 I CB -2.017 35.672 38.000 -0.519 0.000 1.092 29 I HN -0.108 8.005 8.210 -0.161 0.000 0.452 30 A N -3.662 119.096 122.820 -0.105 0.000 2.030 30 A HA -0.046 4.323 4.320 0.082 0.000 0.215 30 A C -0.115 177.468 177.584 -0.001 0.000 1.164 30 A CA 0.591 52.636 52.037 0.014 0.000 0.697 30 A CB 1.029 20.074 19.000 0.075 0.000 0.827 30 A HN -0.785 7.103 8.150 -0.128 0.185 0.457 31 Q N -0.854 118.904 119.800 -0.069 0.000 2.333 31 Q HA 0.456 4.700 4.340 -0.160 0.000 0.265 31 Q C -2.398 173.359 176.000 -0.406 0.000 0.989 31 Q CA -3.184 52.519 55.803 -0.167 0.000 0.842 31 Q CB 1.149 29.833 28.738 -0.091 0.000 1.262 31 Q HN -0.691 7.441 8.270 -0.040 0.114 0.451 32 P HA -0.094 2.821 4.420 -2.508 0.000 0.228 32 P C -0.739 176.319 177.300 -0.404 0.000 1.151 32 P CA 1.284 63.732 63.100 -1.086 0.000 0.770 32 P CB 0.080 31.365 31.700 -0.693 0.000 0.786 33 S N -4.765 110.800 115.700 -0.225 0.000 2.667 33 S HA 0.070 4.498 4.470 -0.069 0.000 0.251 33 S C -0.651 173.922 174.600 -0.045 0.000 1.075 33 S CA -0.228 57.915 58.200 -0.094 0.000 1.130 33 S CB -0.723 62.435 63.200 -0.070 0.000 0.795 33 S HN -0.283 7.817 8.310 -0.234 0.069 0.462 34 T N -4.109 110.432 114.554 -0.022 0.000 2.888 34 T HA 0.315 4.674 4.350 0.014 0.000 0.288 34 T C 0.655 175.404 174.700 0.081 0.000 1.063 34 T CA -2.336 59.782 62.100 0.029 0.000 1.010 34 T CB 2.857 71.743 68.868 0.029 0.000 1.214 34 T HN -0.765 7.338 8.240 -0.050 0.106 0.533 35 T N 1.418 116.010 114.554 0.063 0.000 2.852 35 T HA -0.222 4.173 4.350 0.075 0.000 0.256 35 T C 1.733 176.477 174.700 0.074 0.000 1.038 35 T CA 4.768 66.908 62.100 0.066 0.000 1.141 35 T CB -0.076 68.816 68.868 0.040 0.000 0.869 35 T HN 0.377 8.642 8.240 0.042 0.000 0.439 36 K N 1.316 121.748 120.400 0.053 0.000 2.211 36 K HA -0.231 4.096 4.320 0.013 0.000 0.204 36 K C 2.046 178.659 176.600 0.021 0.000 1.047 36 K CA 2.592 58.891 56.287 0.020 0.000 0.935 36 K CB -0.765 31.726 32.500 -0.015 0.000 0.728 36 K HN 0.240 8.515 8.250 0.043 0.000 0.452 37 Y N -0.295 119.985 120.300 -0.033 0.000 2.153 37 Y HA -0.282 4.247 4.550 -0.035 0.000 0.289 37 Y C 1.511 177.464 175.900 0.088 0.000 1.119 37 Y CA 3.630 61.739 58.100 0.016 0.000 1.116 37 Y CB 0.452 38.934 38.460 0.036 0.000 1.004 37 Y HN -0.641 7.727 8.280 0.203 0.034 0.501 38 Q N -2.418 117.596 119.800 0.357 0.000 2.096 38 Q HA -0.471 4.041 4.340 0.286 0.000 0.204 38 Q C 2.692 178.752 176.000 0.100 0.000 0.982 38 Q CA 3.658 59.602 55.803 0.236 0.000 0.850 38 Q CB -0.405 28.448 28.738 0.191 0.000 0.901 38 Q HN -0.564 7.934 8.270 0.381 0.000 0.422 39 Q N -0.807 119.040 119.800 0.078 0.000 1.975 39 Q HA -0.322 4.053 4.340 0.057 0.000 0.205 39 Q C 2.458 178.478 176.000 0.032 0.000 0.990 39 Q CA 3.383 59.219 55.803 0.055 0.000 0.845 39 Q CB -0.046 28.725 28.738 0.055 0.000 0.913 39 Q HN 0.504 8.725 8.270 0.094 0.105 0.420 40 T N 1.698 116.248 114.554 -0.007 0.000 2.759 40 T HA -0.393 3.938 4.350 -0.032 0.000 0.269 40 T C 1.704 176.404 174.700 -0.001 0.000 1.042 40 T CA 4.541 66.601 62.100 -0.065 0.000 1.140 40 T CB -0.615 68.108 68.868 -0.241 0.000 0.864 40 T HN -0.517 7.712 8.240 -0.018 0.000 0.455 41 K N 1.610 122.035 120.400 0.041 0.000 2.057 41 K HA -0.381 4.032 4.320 0.155 0.000 0.207 41 K C 2.347 178.950 176.600 0.004 0.000 1.049 41 K CA 3.380 59.691 56.287 0.040 0.000 0.931 41 K CB 0.013 32.453 32.500 -0.101 0.000 0.714 41 K HN 0.229 8.347 8.250 -0.023 0.118 0.440 42 R N -2.101 118.407 120.500 0.014 0.000 2.127 42 R HA -0.144 4.205 4.340 0.015 0.000 0.217 42 R C 2.186 178.485 176.300 -0.002 0.000 1.074 42 R CA 2.781 58.891 56.100 0.015 0.000 0.991 42 R CB 0.052 30.372 30.300 0.033 0.000 0.895 42 R HN -0.174 8.111 8.270 0.024 0.000 0.450 43 S N 0.936 116.625 115.700 -0.017 0.000 2.353 43 S HA -0.256 4.222 4.470 0.012 0.000 0.222 43 S C 2.271 176.792 174.600 -0.133 0.000 1.035 43 S CA 3.853 62.029 58.200 -0.040 0.000 1.025 43 S CB -0.319 62.875 63.200 -0.011 0.000 0.902 43 S HN 0.192 8.313 8.310 -0.007 0.184 0.440 44 I N 0.729 121.172 120.570 -0.210 0.000 2.202 44 I HA -0.508 3.506 4.170 -0.261 0.000 0.242 44 I C 1.461 177.551 176.117 -0.045 0.000 1.091 44 I CA 4.276 65.467 61.300 -0.181 0.000 1.368 44 I CB -0.189 37.735 38.000 -0.127 0.000 1.058 44 I HN 0.020 8.118 8.210 -0.186 0.000 0.410 45 E N -0.975 119.215 120.200 -0.017 0.000 2.160 45 E HA -0.496 3.889 4.350 0.058 0.000 0.195 45 E C 2.230 178.837 176.600 0.012 0.000 0.991 45 E CA 3.196 59.611 56.400 0.024 0.000 0.810 45 E CB -0.234 29.483 29.700 0.028 0.000 0.742 45 E HN -0.563 7.780 8.360 -0.028 0.000 0.466 46 N N -0.712 117.983 118.700 -0.009 0.000 2.250 46 N HA -0.163 4.578 4.740 0.003 0.000 0.181 46 N C 1.652 177.131 175.510 -0.051 0.000 1.017 46 N CA 2.566 55.609 53.050 -0.013 0.000 0.866 46 N CB -0.156 38.331 38.487 0.000 0.000 0.985 46 N HN -0.164 8.089 8.380 -0.017 0.116 0.429 47 A N 0.198 122.980 122.820 -0.062 0.000 1.930 47 A HA -0.077 4.435 4.320 -0.075 -0.237 0.217 47 A C 2.482 179.950 177.584 -0.193 0.000 1.175 47 A CA 2.474 54.460 52.037 -0.086 0.000 0.627 47 A CB -0.381 18.596 19.000 -0.039 0.000 0.815 47 A HN -0.448 7.582 8.150 -0.054 0.088 0.443 48 L N -2.938 118.146 121.223 -0.232 0.000 2.141 48 L HA -0.440 3.548 4.340 -0.587 0.000 0.209 48 L C 1.862 178.076 176.870 -1.094 0.000 1.094 48 L CA 2.716 57.199 54.840 -0.595 0.000 0.763 48 L CB -0.447 41.426 42.059 -0.310 0.000 0.908 48 L HN 0.104 8.260 8.230 -0.124 0.000 0.437 49 N N -0.592 117.873 118.700 -0.391 0.000 2.028 49 N HA -0.375 4.483 4.740 0.196 0.000 0.194 49 N C 1.844 177.249 175.510 -0.175 0.000 1.050 49 N CA 3.570 56.554 53.050 -0.109 0.000 0.848 49 N CB 0.118 38.628 38.487 0.038 0.000 1.038 49 N HN -0.688 7.461 8.380 -0.198 0.113 0.423 50 Q N -1.447 118.255 119.800 -0.163 0.000 2.291 50 Q HA -0.266 4.029 4.340 -0.075 0.000 0.206 50 Q C 2.397 178.280 176.000 -0.195 0.000 0.976 50 Q CA 2.534 58.259 55.803 -0.129 0.000 0.875 50 Q CB -0.467 28.212 28.738 -0.097 0.000 0.927 50 Q HN -0.579 7.605 8.270 -0.144 0.000 0.450 51 L N -0.315 120.695 121.223 -0.356 0.000 2.131 51 L HA -0.191 3.991 4.340 -0.262 0.000 0.206 51 L C 1.483 178.155 176.870 -0.330 0.000 1.087 51 L CA 2.505 57.118 54.840 -0.378 0.000 0.767 51 L CB 0.078 41.860 42.059 -0.463 0.000 0.917 51 L HN -0.735 7.062 8.230 -0.455 0.160 0.441 52 F N -1.705 118.106 119.950 -0.231 0.000 2.084 52 F HA -0.198 4.038 4.527 -0.485 0.000 0.296 52 F C 2.319 177.990 175.800 -0.215 0.000 1.111 52 F CA 1.918 59.698 58.000 -0.367 0.000 1.224 52 F CB -0.900 37.815 39.000 -0.475 0.000 0.991 52 F HN -0.425 7.318 8.300 -0.761 0.100 0.471 53 R N -4.103 116.425 120.500 0.047 0.000 2.200 53 R HA -0.364 3.985 4.340 0.015 0.000 0.234 53 R C 0.854 177.136 176.300 -0.030 0.000 1.127 53 R CA 2.597 58.701 56.100 0.007 0.000 0.989 53 R CB -1.062 29.240 30.300 0.004 0.000 0.869 53 R HN -0.670 7.635 8.270 0.059 0.000 0.459 54 N N -3.253 115.413 118.700 -0.058 0.000 2.409 54 N HA 0.055 4.763 4.740 -0.054 0.000 0.174 54 N C 0.038 175.508 175.510 -0.067 0.000 1.037 54 N CA 0.996 54.006 53.050 -0.068 0.000 0.898 54 N CB 1.278 39.709 38.487 -0.092 0.000 1.010 54 N HN -0.450 7.733 8.380 -0.076 0.151 0.445 55 S N -1.076 114.581 115.700 -0.071 0.000 2.592 55 S HA -0.094 4.333 4.470 -0.071 0.000 0.256 55 S C 1.036 175.616 174.600 -0.033 0.000 1.369 55 S CA 0.119 58.283 58.200 -0.059 0.000 0.984 55 S CB 1.122 64.289 63.200 -0.055 0.000 0.919 55 S HN -0.314 7.834 8.310 -0.076 0.116 0.576 56 S N 0.115 115.806 115.700 -0.016 0.000 2.423 56 S HA -0.195 4.272 4.470 -0.005 0.000 0.231 56 S C 1.252 175.869 174.600 0.028 0.000 1.014 56 S CA 2.141 60.344 58.200 0.006 0.000 0.965 56 S CB 0.159 63.369 63.200 0.018 0.000 0.785 56 S HN 0.507 8.807 8.310 -0.018 0.000 0.495 57 I N -4.450 116.147 120.570 0.044 0.000 3.585 57 I HA 0.152 4.400 4.170 0.131 0.000 0.325 57 I C -1.147 174.984 176.117 0.022 0.000 1.370 57 I CA -1.065 60.293 61.300 0.096 0.000 1.298 57 I CB -1.573 36.546 38.000 0.198 0.000 1.387 57 I HN -0.262 7.941 8.210 0.027 0.023 0.466 58 K N 0.586 120.972 120.400 -0.023 0.000 3.192 58 K HA 0.090 4.395 4.320 -0.024 0.000 0.269 58 K C -0.980 175.564 176.600 -0.093 0.000 1.270 58 K CA 0.404 56.666 56.287 -0.042 0.000 1.249 58 K CB -1.957 30.522 32.500 -0.035 0.000 1.528 58 K HN -0.330 7.812 8.250 -0.020 0.095 0.360 59 S N -1.135 114.472 115.700 -0.155 0.000 3.369 59 S HA 0.007 4.351 4.470 -0.210 0.000 0.251 59 S C 0.119 174.527 174.600 -0.320 0.000 1.093 59 S CA 1.408 59.420 58.200 -0.312 0.000 0.952 59 S CB 0.961 63.831 63.200 -0.551 0.000 0.965 59 S HN -0.292 7.872 8.310 -0.097 0.088 0.436 60 Y N -0.569 119.743 120.300 0.020 0.000 2.436 60 Y HA -0.025 4.545 4.550 0.033 0.000 0.288 60 Y C -0.228 175.556 175.900 -0.192 0.000 1.112 60 Y CA -0.168 57.950 58.100 0.029 0.000 1.220 60 Y CB 0.547 39.120 38.460 0.189 0.000 1.073 60 Y HN -0.520 7.665 8.280 -0.158 0.000 0.552 61 F N -0.205 119.478 119.950 -0.444 0.000 2.502 61 F HA -0.088 3.332 4.527 -1.844 0.000 0.371 61 F C -0.253 175.197 175.800 -0.584 0.000 1.083 61 F CA 0.947 58.335 58.000 -1.020 0.000 1.174 61 F CB 0.584 38.999 39.000 -0.974 0.000 1.096 61 F HN -0.956 7.344 8.300 0.001 0.000 0.545 62 S N 7.468 122.788 115.700 -0.634 0.000 2.303 62 S HA -0.021 4.370 4.470 -0.133 0.000 0.207 62 S C -0.244 174.265 174.600 -0.151 0.000 1.025 62 S CA 2.797 60.825 58.200 -0.286 0.000 0.953 62 S CB 0.999 64.036 63.200 -0.271 0.000 0.932 62 S HN 0.183 7.848 8.310 -1.075 0.000 0.472 63 D N -3.567 116.624 120.400 -0.348 0.000 2.851 63 D HA 0.134 4.912 4.640 0.230 0.000 0.339 63 D C -2.699 173.529 176.300 -0.119 0.000 1.347 63 D CA -0.717 53.270 54.000 -0.022 0.000 0.888 63 D CB 2.597 43.440 40.800 0.070 0.000 1.431 63 D HN -0.695 7.299 8.370 -0.626 0.000 0.509 64 C N -1.420 118.010 119.300 0.216 0.000 2.562 64 C HA 0.595 5.306 4.460 0.059 -0.215 0.332 64 C C -1.000 174.058 174.990 0.115 0.000 1.201 64 C CA -2.612 56.530 59.018 0.207 0.000 1.803 64 C CB 3.602 31.644 27.740 0.503 0.000 2.328 64 C HN 0.374 8.829 8.230 0.375 0.000 0.500 65 Q N 3.753 123.596 119.800 0.072 0.000 2.394 65 Q HA 0.158 4.522 4.340 0.040 0.000 0.261 65 Q C -1.311 174.702 176.000 0.021 0.000 1.023 65 Q CA -1.250 54.576 55.803 0.038 0.000 0.720 65 Q CB 2.717 31.466 28.738 0.019 0.000 1.241 65 Q HN 0.079 8.365 8.270 0.081 0.032 0.483 66 V N 7.707 127.615 119.914 -0.011 0.000 2.377 66 V HA -0.191 3.965 4.120 -0.106 -0.100 0.254 66 V C -0.742 175.269 176.094 -0.140 0.000 1.060 66 V CA 0.240 62.475 62.300 -0.109 0.000 1.068 66 V CB -0.701 31.019 31.823 -0.172 0.000 1.113 66 V HN -0.133 8.251 8.190 0.007 -0.190 0.484 67 L N 8.273 129.426 121.223 -0.118 0.000 1.961 67 L HA -0.234 4.085 4.340 -0.034 0.000 0.210 67 L C -0.436 176.355 176.870 -0.130 0.000 1.072 67 L CA 2.509 57.301 54.840 -0.080 0.000 0.749 67 L CB 0.005 42.040 42.059 -0.040 0.000 0.889 67 L HN 0.776 8.949 8.230 -0.095 0.000 0.432 68 A N -7.734 114.930 122.820 -0.260 0.000 2.552 68 A HA 0.200 4.271 4.320 -0.414 0.000 0.308 68 A C -2.685 174.565 177.584 -0.557 0.000 1.114 68 A CA -0.540 51.308 52.037 -0.315 0.000 0.610 68 A CB 1.500 20.510 19.000 0.018 0.000 1.402 68 A HN -0.855 7.133 8.150 -0.270 0.000 0.563 69 F N -2.661 117.328 119.950 0.065 0.000 2.546 69 F HA 1.023 5.778 4.527 0.015 -0.220 0.320 69 F C 0.161 176.086 175.800 0.209 0.000 1.076 69 F CA -1.644 56.401 58.000 0.075 0.000 0.928 69 F CB 3.608 42.617 39.000 0.015 0.000 1.189 69 F HN 0.237 8.647 8.300 0.183 0.000 0.465 70 R N 0.026 120.755 120.500 0.382 0.000 2.778 70 R HA 0.408 4.909 4.340 0.268 0.000 0.277 70 R C -0.973 175.434 176.300 0.179 0.000 0.977 70 R CA -1.639 54.615 56.100 0.256 0.000 0.950 70 R CB 3.852 34.223 30.300 0.119 0.000 1.165 70 R HN 0.540 8.897 8.270 0.348 0.122 0.474 71 S N 1.539 117.130 115.700 -0.182 0.000 2.466 71 S HA 0.110 4.288 4.470 -0.487 0.000 0.313 71 S C 0.432 174.899 174.600 -0.221 0.000 1.078 71 S CA -1.494 56.366 58.200 -0.567 0.000 1.115 71 S CB -0.364 62.079 63.200 -1.262 0.000 1.006 71 S HN 0.208 8.437 8.310 -0.135 0.000 0.487 72 V N 3.594 123.466 119.914 -0.070 0.000 3.032 72 V HA -0.061 4.056 4.120 -0.005 0.000 0.307 72 V C -0.157 175.918 176.094 -0.031 0.000 1.097 72 V CA 0.170 62.468 62.300 -0.003 0.000 1.191 72 V CB 0.716 32.593 31.823 0.091 0.000 0.964 72 V HN -0.369 7.815 8.190 -0.010 0.000 0.494 73 S N 3.020 118.713 115.700 -0.012 0.000 2.632 73 S HA -0.024 4.420 4.470 -0.043 0.000 0.267 73 S C 1.246 175.846 174.600 0.001 0.000 1.193 73 S CA 0.375 58.564 58.200 -0.019 0.000 1.003 73 S CB 0.310 63.502 63.200 -0.013 0.000 1.073 73 S HN 0.060 8.372 8.310 0.002 0.000 0.553 74 N N 0.333 119.030 118.700 -0.005 0.000 3.078 74 N HA -0.414 4.326 4.740 -0.001 0.000 0.221 74 N C -0.618 174.882 175.510 -0.016 0.000 0.163 74 N CA 2.357 55.408 53.050 0.002 0.000 3.866 74 N CB -0.384 38.120 38.487 0.028 0.000 1.005 74 N HN 0.430 8.804 8.380 -0.011 0.000 0.246 75 N N 0.880 119.563 118.700 -0.028 0.000 2.284 75 N HA 0.162 4.854 4.740 -0.081 0.000 0.300 75 N C -1.541 173.886 175.510 -0.137 0.000 1.047 75 N CA -0.210 52.780 53.050 -0.100 0.000 0.821 75 N CB 2.128 40.513 38.487 -0.170 0.000 1.337 75 N HN 0.216 8.541 8.380 0.006 0.059 0.482 76 N N 0.826 119.451 118.700 -0.124 0.000 2.327 76 N HA 0.029 4.712 4.740 -0.094 0.000 0.231 76 N C -1.014 174.445 175.510 -0.084 0.000 1.130 76 N CA 0.278 53.275 53.050 -0.089 0.000 0.845 76 N CB 0.643 39.103 38.487 -0.046 0.000 1.073 76 N HN 0.265 8.582 8.380 -0.105 0.000 0.496 77 N N -1.367 117.186 118.700 -0.246 0.000 2.328 77 N HA 0.056 4.753 4.740 -0.072 0.000 0.247 77 N C -1.831 173.552 175.510 -0.212 0.000 1.165 77 N CA -0.246 52.668 53.050 -0.227 0.000 0.873 77 N CB 0.270 38.604 38.487 -0.255 0.000 1.125 77 N HN 0.141 8.184 8.380 -0.396 0.099 0.513 78 H N -2.791 116.327 119.070 0.080 0.000 2.960 78 H HA 0.252 4.855 4.556 0.079 0.000 0.303 78 H C -1.699 173.709 175.328 0.134 0.000 1.412 78 H CA -1.301 54.799 56.048 0.087 0.000 1.227 78 H CB 3.787 33.591 29.762 0.070 0.000 1.912 78 H HN -0.616 7.575 8.280 -0.014 0.080 0.583 79 T N -0.082 114.636 114.554 0.273 0.000 3.395 79 T HA 0.210 4.918 4.350 0.362 -0.141 0.330 79 T C -0.944 173.864 174.700 0.181 0.000 1.076 79 T CA 0.061 62.309 62.100 0.246 0.000 1.070 79 T CB 2.484 71.409 68.868 0.095 0.000 1.119 79 T HN -0.137 8.256 8.240 0.255 0.000 0.462 80 G N 4.522 113.444 108.800 0.203 0.000 2.365 80 G HA2 0.417 4.404 3.960 0.046 0.000 0.293 80 G HA3 0.417 4.440 3.960 0.105 0.000 0.293 80 G C -1.671 173.284 174.900 0.093 0.000 1.128 80 G CA -0.829 44.337 45.100 0.109 0.000 0.971 80 G HN 1.019 9.345 8.290 0.254 0.116 0.422 81 V N 8.329 128.166 119.914 -0.128 0.000 2.415 81 V HA -0.244 3.814 4.120 -0.103 0.000 0.267 81 V C -1.324 174.635 176.094 -0.224 0.000 1.042 81 V CA 0.795 62.924 62.300 -0.285 0.000 1.000 81 V CB 0.308 31.591 31.823 -0.901 0.000 1.015 81 V HN 0.121 8.160 8.190 -0.253 0.000 0.478 82 D N 9.812 130.090 120.400 -0.204 0.000 2.500 82 D HA 0.391 5.019 4.640 -0.020 0.000 0.219 82 D C -0.908 175.337 176.300 -0.091 0.000 1.137 82 D CA -0.440 53.502 54.000 -0.098 0.000 0.946 82 D CB 0.312 41.066 40.800 -0.077 0.000 1.022 82 D HN 0.206 8.377 8.370 -0.332 0.000 0.518 83 S N 1.720 117.425 115.700 0.009 0.000 2.758 83 S HA 0.379 5.006 4.470 0.001 -0.157 0.292 83 S C -1.410 173.251 174.600 0.102 0.000 1.131 83 S CA -2.131 56.106 58.200 0.060 0.000 0.997 83 S CB 2.993 66.289 63.200 0.160 0.000 1.111 83 S HN 0.688 9.034 8.310 0.060 0.000 0.552 84 L N 0.852 122.141 121.223 0.110 0.000 2.471 84 L HA 0.378 4.940 4.340 0.136 -0.140 0.263 84 L C -0.744 176.183 176.870 0.095 0.000 0.985 84 L CA -0.564 54.339 54.840 0.105 0.000 0.868 84 L CB 2.222 44.321 42.059 0.067 0.000 1.203 84 L HN 0.197 8.498 8.230 0.110 -0.005 0.429 85 C N 8.146 127.553 119.300 0.179 0.000 2.894 85 C HA -0.218 4.364 4.460 0.204 0.000 0.430 85 C C -0.662 174.318 174.990 -0.017 0.000 1.048 85 C CA 0.678 59.807 59.018 0.185 0.000 1.158 85 C CB -2.079 25.901 27.740 0.401 0.000 1.634 85 C HN 0.692 8.991 8.230 0.225 0.066 0.565 86 N N 3.187 121.689 118.700 -0.330 0.000 2.479 86 N HA -0.032 4.486 4.740 -0.369 0.000 0.257 86 N C -0.878 174.298 175.510 -0.558 0.000 1.232 86 N CA 1.522 54.313 53.050 -0.433 0.000 0.920 86 N CB 1.209 39.408 38.487 -0.479 0.000 1.105 86 N HN 0.082 8.252 8.380 -0.289 0.036 0.444 87 F N 1.046 120.690 119.950 -0.510 0.000 2.679 87 F HA 0.095 4.348 4.527 -0.580 -0.074 0.341 87 F C -1.203 174.475 175.800 -0.203 0.000 1.095 87 F CA -0.632 57.138 58.000 -0.383 0.000 1.004 87 F CB 4.377 43.277 39.000 -0.167 0.000 1.388 87 F HN -0.376 7.867 8.300 -0.096 0.000 0.505 88 S N -0.492 115.254 115.700 0.076 0.000 2.713 88 S HA 0.444 4.922 4.470 0.014 0.000 0.283 88 S C -0.533 174.133 174.600 0.111 0.000 1.161 88 S CA -2.225 56.013 58.200 0.062 0.000 0.999 88 S CB 1.062 64.295 63.200 0.055 0.000 1.039 88 S HN -0.225 8.167 8.310 0.136 0.000 0.548 89 P HA -0.098 4.451 4.420 0.062 -0.092 0.220 89 P C 0.538 177.884 177.300 0.077 0.000 1.148 89 P CA 1.860 65.000 63.100 0.067 0.000 0.803 89 P CB 0.348 32.076 31.700 0.048 0.000 0.782 90 L N -3.054 118.236 121.223 0.111 0.000 2.156 90 L HA -0.153 4.244 4.340 0.095 0.000 0.208 90 L C -0.119 176.826 176.870 0.124 0.000 1.095 90 L CA 0.561 55.483 54.840 0.137 0.000 0.770 90 L CB -0.298 41.881 42.059 0.201 0.000 0.914 90 L HN -0.257 8.013 8.230 0.115 0.030 0.439 91 A N -2.246 120.673 122.820 0.165 0.000 2.505 91 A HA -0.228 3.982 4.320 -0.183 0.000 0.271 91 A C -0.628 176.933 177.584 -0.037 0.000 1.112 91 A CA 1.099 53.173 52.037 0.062 0.000 0.781 91 A CB -0.130 19.081 19.000 0.352 0.000 1.059 91 A HN -0.651 7.499 8.150 0.212 0.127 0.508 92 R N 1.647 122.058 120.500 -0.148 0.000 2.320 92 R HA 0.035 4.336 4.340 -0.065 0.000 0.193 92 R C 0.269 176.497 176.300 -0.120 0.000 0.885 92 R CA 0.359 56.398 56.100 -0.103 0.000 1.085 92 R CB 1.209 31.461 30.300 -0.080 0.000 1.253 92 R HN 0.159 8.256 8.270 -0.289 0.000 0.636 93 R N 1.757 122.147 120.500 -0.183 0.000 2.755 93 R HA 0.205 4.489 4.340 -0.095 0.000 0.268 93 R C -1.170 175.041 176.300 -0.148 0.000 1.295 93 R CA -0.879 55.136 56.100 -0.142 0.000 1.379 93 R CB -1.526 28.696 30.300 -0.130 0.000 1.170 93 R HN 0.091 8.196 8.270 -0.275 0.000 0.584 94 V N 2.993 122.831 119.914 -0.126 0.000 2.525 94 V HA 0.101 4.136 4.120 -0.142 0.000 0.299 94 V C -0.945 175.067 176.094 -0.137 0.000 1.034 94 V CA -0.323 61.867 62.300 -0.184 0.000 0.863 94 V CB 2.209 33.780 31.823 -0.421 0.000 0.999 94 V HN -0.268 7.867 8.190 -0.092 0.000 0.423 95 D N 6.136 126.442 120.400 -0.158 0.000 2.387 95 D HA 0.270 4.908 4.640 -0.004 0.000 0.255 95 D C 0.443 176.593 176.300 -0.252 0.000 1.081 95 D CA -2.195 51.742 54.000 -0.105 0.000 0.994 95 D CB 2.266 43.032 40.800 -0.057 0.000 1.127 95 D HN -0.100 8.184 8.370 -0.143 0.000 0.513 96 R N -0.194 120.237 120.500 -0.114 0.000 2.062 96 R HA -0.254 3.891 4.340 -0.326 0.000 0.231 96 R C 2.097 178.298 176.300 -0.165 0.000 1.136 96 R CA 2.762 58.765 56.100 -0.162 0.000 0.948 96 R CB 0.135 30.401 30.300 -0.058 0.000 0.845 96 R HN 0.286 8.546 8.270 -0.017 0.000 0.430 97 V N 0.321 120.171 119.914 -0.106 0.000 2.568 97 V HA -0.433 3.690 4.120 0.004 0.000 0.253 97 V C 1.321 177.441 176.094 0.042 0.000 1.072 97 V CA 3.761 66.053 62.300 -0.014 0.000 1.084 97 V CB -0.778 31.042 31.823 -0.005 0.000 0.676 97 V HN -0.609 7.680 8.190 -0.096 -0.157 0.469 98 A N 0.320 123.123 122.820 -0.029 0.000 1.849 98 A HA -0.290 4.042 4.320 0.020 0.000 0.217 98 A C 2.056 179.660 177.584 0.034 0.000 1.202 98 A CA 3.366 55.400 52.037 -0.005 0.000 0.629 98 A CB -0.937 18.037 19.000 -0.042 0.000 0.834 98 A HN 0.022 7.987 8.150 -0.081 0.137 0.447 99 I N -2.228 118.345 120.570 0.006 0.000 2.614 99 I HA -0.403 3.842 4.170 0.124 0.000 0.258 99 I C 2.113 178.296 176.117 0.110 0.000 1.189 99 I CA 3.095 64.446 61.300 0.085 0.000 1.462 99 I CB -0.270 37.791 38.000 0.102 0.000 1.092 99 I HN -0.491 7.649 8.210 -0.117 0.000 0.442 100 Y N 0.805 121.080 120.300 -0.042 0.000 2.220 100 Y HA -0.460 4.090 4.550 0.000 0.000 0.291 100 Y C 1.671 177.591 175.900 0.034 0.000 1.129 100 Y CA 3.573 61.662 58.100 -0.019 0.000 1.161 100 Y CB 0.215 38.619 38.460 -0.094 0.000 0.997 100 Y HN -0.648 7.581 8.280 0.137 0.133 0.522 101 E N -1.751 118.472 120.200 0.040 0.000 2.112 101 E HA -0.328 3.946 4.350 -0.128 0.000 0.190 101 E C 2.427 178.997 176.600 -0.050 0.000 0.979 101 E CA 3.229 59.607 56.400 -0.037 0.000 0.814 101 E CB -0.014 29.704 29.700 0.030 0.000 0.762 101 E HN 0.307 8.639 8.360 0.126 0.104 0.460 102 E N -0.588 119.613 120.200 0.002 0.000 2.204 102 E HA -0.258 4.077 4.350 -0.025 0.000 0.195 102 E C 2.308 178.895 176.600 -0.021 0.000 0.990 102 E CA 3.182 59.580 56.400 -0.004 0.000 0.821 102 E CB -0.218 29.501 29.700 0.031 0.000 0.750 102 E HN -0.033 8.347 8.360 0.034 0.000 0.477 103 F N -0.378 119.465 119.950 -0.178 0.000 2.335 103 F HA -0.085 4.301 4.527 -0.235 0.000 0.296 103 F C 0.753 176.387 175.800 -0.275 0.000 1.091 103 F CA 2.420 60.275 58.000 -0.242 0.000 1.399 103 F CB 0.622 39.461 39.000 -0.268 0.000 1.067 103 F HN -0.655 7.677 8.300 0.095 0.025 0.520 104 L N 0.301 121.355 121.223 -0.283 0.000 2.156 104 L HA -0.205 3.888 4.340 -0.411 0.000 0.208 104 L C 2.165 178.874 176.870 -0.268 0.000 1.095 104 L CA 2.243 56.883 54.840 -0.333 0.000 0.770 104 L CB -0.338 41.536 42.059 -0.307 0.000 0.914 104 L HN -0.635 7.387 8.230 -0.184 0.098 0.439 105 R N -1.772 118.605 120.500 -0.205 0.000 2.092 105 R HA -0.334 3.947 4.340 -0.098 0.000 0.231 105 R C 2.743 178.929 176.300 -0.190 0.000 1.119 105 R CA 3.621 59.635 56.100 -0.142 0.000 0.970 105 R CB -0.139 30.103 30.300 -0.096 0.000 0.864 105 R HN -0.187 7.973 8.270 -0.183 0.000 0.440 106 M N -3.578 115.843 119.600 -0.299 0.000 2.388 106 M HA -0.059 4.245 4.480 -0.292 0.000 0.265 106 M C 0.362 176.328 176.300 -0.557 0.000 1.088 106 M CA 1.633 56.709 55.300 -0.374 0.000 1.134 106 M CB 0.804 33.188 32.600 -0.359 0.000 1.384 106 M HN -0.617 7.484 8.290 -0.315 0.000 0.447 107 T N -5.885 108.298 114.554 -0.619 0.000 3.278 107 T HA 0.182 4.300 4.350 -0.614 -0.136 0.251 107 T C -0.891 173.599 174.700 -0.349 0.000 1.039 107 T CA -1.207 60.529 62.100 -0.608 0.000 0.935 107 T CB -0.701 67.683 68.868 -0.807 0.000 1.034 107 T HN -0.745 7.010 8.240 -0.611 0.118 0.575 108 H N 0.502 119.447 119.070 -0.210 0.000 2.702 108 H HA -0.353 4.128 4.556 -0.124 0.000 0.328 108 H C -0.919 174.334 175.328 -0.126 0.000 1.111 108 H CA 0.752 56.717 56.048 -0.139 0.000 1.109 108 H CB -2.656 27.044 29.762 -0.104 0.000 1.606 108 H HN -0.536 7.425 8.280 -0.366 0.099 0.399 109 N N -4.114 114.563 118.700 -0.037 0.000 2.747 109 N HA -0.290 4.400 4.740 -0.083 0.000 0.249 109 N C 0.249 175.715 175.510 -0.073 0.000 1.107 109 N CA 1.315 54.331 53.050 -0.056 0.000 0.707 109 N CB -0.477 38.001 38.487 -0.014 0.000 1.054 109 N HN 0.474 8.744 8.380 -0.066 0.071 0.555 110 G N -4.010 104.703 108.800 -0.144 0.000 2.392 110 G HA2 -0.407 3.422 3.960 -0.217 0.000 0.290 110 G HA3 -0.407 3.505 3.960 -0.079 0.000 0.290 110 G C -0.954 173.932 174.900 -0.023 0.000 1.032 110 G CA 0.873 45.902 45.100 -0.118 0.000 1.269 110 G HN -0.222 7.841 8.290 -0.210 0.101 0.511 111 T N -6.696 107.842 114.554 -0.028 0.000 3.340 111 T HA 0.344 4.912 4.350 0.042 -0.193 0.272 111 T C -0.608 174.111 174.700 0.032 0.000 0.965 111 T CA 0.145 62.260 62.100 0.025 0.000 1.040 111 T CB 2.899 71.789 68.868 0.038 0.000 1.183 111 T HN 0.173 8.261 8.240 -0.084 0.102 0.478 112 Q N 2.402 122.201 119.800 -0.002 0.000 2.397 112 Q HA 0.321 4.688 4.340 0.044 0.000 0.260 112 Q C -2.206 173.740 176.000 -0.091 0.000 1.002 112 Q CA -1.333 54.471 55.803 0.001 0.000 0.716 112 Q CB 2.653 31.418 28.738 0.044 0.000 1.258 112 Q HN -0.446 7.804 8.270 -0.035 0.000 0.477 113 L N 8.198 129.411 121.223 -0.015 0.000 2.375 113 L HA 0.203 4.388 4.340 -0.259 0.000 0.276 113 L C -0.922 175.961 176.870 0.022 0.000 1.162 113 L CA -0.363 54.440 54.840 -0.062 0.000 0.991 113 L CB -1.095 41.020 42.059 0.094 0.000 1.315 113 L HN 0.270 8.464 8.230 0.090 0.090 0.431 114 L N 3.449 124.628 121.223 -0.073 0.000 3.683 114 L HA -0.456 3.840 4.340 -0.073 0.000 0.053 114 L C 0.068 176.963 176.870 0.042 0.000 4.276 114 L CA 2.721 57.547 54.840 -0.023 0.000 0.727 114 L CB -1.305 40.756 42.059 0.004 0.000 3.467 114 L HN 0.066 8.189 8.230 -0.178 0.000 0.839 115 N N -0.565 118.228 118.700 0.155 0.000 2.451 115 N HA 0.164 4.907 4.740 0.005 0.000 0.271 115 N C -1.506 174.016 175.510 0.019 0.000 1.410 115 N CA -0.044 53.058 53.050 0.088 0.000 0.884 115 N CB 1.781 40.312 38.487 0.074 0.000 1.332 115 N HN -0.291 8.224 8.380 0.261 0.021 0.498 116 F N -0.277 119.687 119.950 0.024 0.000 3.034 116 F HA 0.176 4.726 4.527 0.039 0.000 0.371 116 F C -0.863 174.975 175.800 0.063 0.000 1.233 116 F CA -1.184 56.847 58.000 0.052 0.000 1.134 116 F CB 3.068 42.121 39.000 0.090 0.000 1.495 116 F HN -0.639 7.707 8.300 0.251 0.104 0.563 117 T N 4.287 118.915 114.554 0.122 0.000 2.784 117 T HA -0.016 4.552 4.350 0.095 -0.161 0.291 117 T C -0.645 174.143 174.700 0.147 0.000 0.942 117 T CA 0.029 62.191 62.100 0.104 0.000 1.161 117 T CB -0.242 68.655 68.868 0.048 0.000 0.885 117 T HN 0.186 8.439 8.240 0.020 0.000 0.534 118 L N -0.168 121.151 121.223 0.161 0.000 2.350 118 L HA 0.555 5.066 4.340 0.141 -0.086 0.260 118 L C -1.556 175.395 176.870 0.135 0.000 1.015 118 L CA -1.809 53.143 54.840 0.186 0.000 0.821 118 L CB 3.100 45.372 42.059 0.354 0.000 1.370 118 L HN 0.096 8.300 8.230 0.137 0.108 0.416 119 D N -0.639 119.829 120.400 0.112 0.000 2.384 119 D HA -0.000 4.679 4.640 0.065 0.000 0.244 119 D C -0.398 175.985 176.300 0.139 0.000 1.251 119 D CA 0.897 54.951 54.000 0.090 0.000 0.961 119 D CB 2.064 42.892 40.800 0.046 0.000 1.116 119 D HN -0.413 8.014 8.370 0.096 0.000 0.484 120 R N -0.525 120.046 120.500 0.118 0.000 2.119 120 R HA -0.080 4.338 4.340 0.130 0.000 0.202 120 R C 1.894 178.317 176.300 0.204 0.000 1.114 120 R CA 1.855 58.033 56.100 0.131 0.000 1.089 120 R CB 0.779 31.124 30.300 0.076 0.000 1.000 120 R HN 0.188 8.515 8.270 0.095 0.000 0.487 121 K N -2.136 118.368 120.400 0.172 0.000 2.103 121 K HA -0.262 4.197 4.320 0.232 0.000 0.207 121 K C 1.766 178.496 176.600 0.218 0.000 1.048 121 K CA 2.728 59.131 56.287 0.192 0.000 0.930 121 K CB -0.387 32.190 32.500 0.128 0.000 0.716 121 K HN 0.139 8.466 8.250 0.129 0.000 0.444 122 S N -1.494 114.321 115.700 0.191 0.000 2.382 122 S HA -0.192 4.369 4.470 0.152 0.000 0.228 122 S C 0.168 174.945 174.600 0.295 0.000 1.027 122 S CA 1.771 60.085 58.200 0.191 0.000 0.991 122 S CB 0.152 63.436 63.200 0.139 0.000 0.823 122 S HN -0.414 7.975 8.310 0.161 0.017 0.469 123 V N 2.132 122.276 119.914 0.382 0.000 2.872 123 V HA -0.230 4.379 4.120 0.527 -0.173 0.307 123 V C -1.213 175.266 176.094 0.642 0.000 1.072 123 V CA 1.855 64.466 62.300 0.517 0.000 1.148 123 V CB 0.494 32.597 31.823 0.467 0.000 0.954 123 V HN -0.850 7.420 8.190 0.334 0.120 0.490 124 F N 6.192 126.364 119.950 0.369 0.000 2.680 124 F HA 0.058 4.547 4.527 -0.063 0.000 0.315 124 F C -3.043 172.846 175.800 0.147 0.000 1.099 124 F CA 0.053 58.137 58.000 0.140 0.000 1.033 124 F CB 3.961 42.989 39.000 0.047 0.000 1.285 124 F HN 0.590 9.215 8.300 0.542 0.000 0.457 125 V N 6.289 125.965 119.914 -0.396 0.000 2.604 125 V HA 0.902 5.343 4.120 0.160 -0.225 0.305 125 V C -2.621 173.369 176.094 -0.173 0.000 1.043 125 V CA -2.214 60.034 62.300 -0.088 0.000 0.888 125 V CB 3.519 35.339 31.823 -0.005 0.000 0.995 125 V HN 0.124 7.666 8.190 -1.079 0.000 0.429 126 D N 6.544 127.053 120.400 0.182 0.000 2.781 126 D HA 0.399 5.129 4.640 0.151 0.000 0.295 126 D C -2.154 174.276 176.300 0.217 0.000 1.143 126 D CA -1.792 52.346 54.000 0.229 0.000 1.076 126 D CB 3.809 44.819 40.800 0.350 0.000 1.444 126 D HN 0.243 8.761 8.370 0.246 0.000 0.567 127 S N -0.817 114.925 115.700 0.070 0.000 2.442 127 S HA 0.289 4.550 4.470 -0.348 0.000 0.297 127 S C 0.462 175.006 174.600 -0.093 0.000 1.131 127 S CA -0.326 57.781 58.200 -0.155 0.000 1.092 127 S CB 2.085 65.151 63.200 -0.223 0.000 0.998 127 S HN 0.126 8.490 8.310 0.089 0.000 0.478 128 G N 2.916 111.648 108.800 -0.113 0.000 2.679 128 G HA2 -0.006 4.027 3.960 -0.010 0.000 0.214 128 G HA3 -0.006 3.925 3.960 -0.026 0.013 0.214 128 G C -1.688 173.163 174.900 -0.083 0.000 1.315 128 G CA 0.494 45.563 45.100 -0.051 0.000 0.836 128 G HN 0.061 8.239 8.290 -0.186 0.000 0.580 129 P HA -0.012 4.347 4.420 -0.102 0.000 0.269 129 P C -1.168 176.063 177.300 -0.116 0.000 1.263 129 P CA 0.627 63.653 63.100 -0.124 0.000 0.813 129 P CB -0.575 31.026 31.700 -0.164 0.000 0.868 130 S N 3.118 118.768 115.700 -0.083 0.000 3.029 130 S HA 0.035 4.458 4.470 -0.078 0.000 0.244 130 S C -0.956 173.614 174.600 -0.050 0.000 0.814 130 S CA 0.002 58.160 58.200 -0.070 0.000 1.148 130 S CB 0.812 63.973 63.200 -0.065 0.000 1.253 130 S HN -0.115 8.152 8.310 -0.071 0.000 0.555 131 S N 1.797 117.468 115.700 -0.050 0.000 3.488 131 S HA -0.114 4.333 4.470 -0.039 0.000 0.492 131 S C -0.438 174.144 174.600 -0.030 0.000 0.779 131 S CA 0.233 58.410 58.200 -0.038 0.000 1.378 131 S CB 0.106 63.285 63.200 -0.035 0.000 0.924 131 S HN -0.072 8.203 8.310 -0.058 0.000 0.719 132 G N 0.000 108.783 108.800 -0.028 0.000 5.446 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 132 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 132 G HN 0.000 8.271 8.290 -0.031 0.000 0.925