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 1wyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNKL AQKYDHQREQ ELREWIEGVT GRRIGNNFMD GLKDGIILCE DATA SEQUENCE FINKLQPGSV KKINESTQNW HQLENIGNFI KAITKYGVKP HDIFEANDLF DATA SEQUENCE ENTNHTQVQS TLLALASMAK TKGNKVNVGV SGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.201 115.501 115.700 0.002 0.000 2.737 2 S HA 0.134 4.606 4.470 0.002 0.000 0.315 2 S C -0.380 174.222 174.600 0.004 0.000 1.236 2 S CA 0.873 59.075 58.200 0.003 0.000 1.093 2 S CB 0.398 63.600 63.200 0.004 0.000 0.832 2 S HN 0.297 8.608 8.310 0.003 0.000 0.507 3 S N 2.790 118.492 115.700 0.004 0.000 2.584 3 S HA -0.008 4.466 4.470 0.006 0.000 0.282 3 S C -0.690 173.912 174.600 0.004 0.000 1.138 3 S CA -0.151 58.051 58.200 0.005 0.000 0.987 3 S CB 0.620 63.822 63.200 0.004 0.000 1.137 3 S HN 0.139 8.450 8.310 0.003 0.000 0.457 4 G N 3.266 112.070 108.800 0.005 0.000 2.327 4 G HA2 0.333 4.296 3.960 0.004 0.000 0.302 4 G HA3 0.333 4.296 3.960 0.005 0.000 0.302 4 G C -1.018 173.887 174.900 0.007 0.000 1.113 4 G CA -0.167 44.936 45.100 0.005 0.000 0.921 4 G HN 0.302 8.596 8.290 0.006 0.000 0.425 5 S N 4.886 120.590 115.700 0.006 0.000 2.891 5 S HA -0.015 4.461 4.470 0.010 0.000 0.247 5 S C 0.737 175.341 174.600 0.006 0.000 1.063 5 S CA 0.028 58.232 58.200 0.007 0.000 0.857 5 S CB 0.862 64.065 63.200 0.004 0.000 0.800 5 S HN 0.262 8.575 8.310 0.004 0.000 0.540 6 S N 0.615 116.317 115.700 0.004 0.000 3.614 6 S HA -0.248 4.224 4.470 0.003 0.000 0.360 6 S C -0.810 173.792 174.600 0.004 0.000 1.023 6 S CA 0.386 58.588 58.200 0.004 0.000 1.114 6 S CB -1.103 62.100 63.200 0.005 0.000 0.907 6 S HN 0.249 8.561 8.310 0.003 0.000 0.470 7 G N -2.109 106.693 108.800 0.003 0.000 2.570 7 G HA2 0.117 4.079 3.960 0.003 0.000 0.213 7 G HA3 0.117 4.079 3.960 0.004 0.000 0.213 7 G C -1.409 173.491 174.900 -0.000 0.000 1.391 7 G CA 0.028 45.129 45.100 0.003 0.000 0.533 7 G HN -0.118 8.166 8.290 0.002 0.007 1.072 8 N N -1.738 116.961 118.700 -0.002 0.000 2.727 8 N HA -0.295 4.442 4.740 -0.006 0.000 0.249 8 N C -1.289 174.218 175.510 -0.006 0.000 1.048 8 N CA 0.107 53.154 53.050 -0.004 0.000 0.714 8 N CB -0.769 37.716 38.487 -0.003 0.000 0.959 8 N HN 0.110 8.490 8.380 -0.001 0.000 0.544 9 K N -0.313 120.082 120.400 -0.007 0.000 2.234 9 K HA 0.060 4.376 4.320 -0.007 0.000 0.277 9 K C -0.468 176.123 176.600 -0.015 0.000 1.038 9 K CA -0.342 55.939 56.287 -0.009 0.000 0.888 9 K CB 0.718 33.213 32.500 -0.008 0.000 1.091 9 K HN -0.478 7.761 8.250 -0.007 0.007 0.467 10 L N 4.944 126.160 121.223 -0.013 0.000 2.280 10 L HA 0.351 4.679 4.340 -0.021 0.000 0.287 10 L C -0.589 176.272 176.870 -0.015 0.000 1.023 10 L CA -0.464 54.367 54.840 -0.015 0.000 0.819 10 L CB 0.495 42.548 42.059 -0.010 0.000 1.212 10 L HN 0.436 8.660 8.230 -0.010 0.000 0.420 11 A N 3.661 126.468 122.820 -0.022 0.000 2.552 11 A HA 0.282 4.596 4.320 -0.011 0.000 0.288 11 A C -1.345 176.227 177.584 -0.019 0.000 1.193 11 A CA -0.497 51.529 52.037 -0.019 0.000 0.713 11 A CB 1.931 20.917 19.000 -0.023 0.000 1.305 11 A HN -0.022 8.111 8.150 -0.030 0.000 0.424 12 Q N -1.747 118.047 119.800 -0.009 0.000 2.378 12 Q HA 0.009 4.347 4.340 -0.003 0.000 0.229 12 Q C 0.418 176.420 176.000 0.003 0.000 0.882 12 Q CA 0.011 55.814 55.803 0.001 0.000 0.936 12 Q CB 0.509 29.257 28.738 0.017 0.000 1.092 12 Q HN 0.378 8.645 8.270 -0.006 0.000 0.535 13 K N -1.148 119.251 120.400 -0.001 0.000 2.218 13 K HA -0.207 4.140 4.320 0.045 0.000 0.250 13 K C -0.365 176.241 176.600 0.010 0.000 1.024 13 K CA -0.105 56.191 56.287 0.016 0.000 0.842 13 K CB 0.081 32.580 32.500 -0.002 0.000 1.041 13 K HN -0.598 7.647 8.250 -0.008 0.000 0.522 14 Y N 2.016 122.259 120.300 -0.094 0.000 2.713 14 Y HA -0.277 4.224 4.550 -0.082 0.000 0.341 14 Y C -0.565 175.179 175.900 -0.260 0.000 1.167 14 Y CA 1.082 59.108 58.100 -0.123 0.000 1.503 14 Y CB 0.027 38.444 38.460 -0.071 0.000 1.199 14 Y HN 0.004 8.382 8.280 0.163 0.000 0.525 15 D N 7.807 127.944 120.400 -0.439 0.000 2.316 15 D HA 0.114 4.538 4.640 -0.359 0.000 0.245 15 D C 0.254 176.346 176.300 -0.347 0.000 1.171 15 D CA -0.005 53.774 54.000 -0.368 0.000 0.856 15 D CB 0.886 41.539 40.800 -0.246 0.000 1.090 15 D HN -0.326 7.919 8.370 -0.537 -0.197 0.476 16 H N 4.435 123.462 119.070 -0.072 0.000 2.521 16 H HA -0.305 4.233 4.556 -0.030 0.000 0.286 16 H C 2.051 177.336 175.328 -0.072 0.000 1.034 16 H CA 2.738 58.762 56.048 -0.041 0.000 1.278 16 H CB 0.276 30.048 29.762 0.016 0.000 1.386 16 H HN 0.460 8.448 8.280 -0.486 0.000 0.567 17 Q N -0.524 119.280 119.800 0.007 0.000 2.016 17 Q HA -0.239 4.113 4.340 0.020 0.000 0.200 17 Q C 1.871 177.845 176.000 -0.044 0.000 0.978 17 Q CA 3.053 58.850 55.803 -0.010 0.000 0.833 17 Q CB -0.631 28.095 28.738 -0.021 0.000 0.895 17 Q HN 0.290 8.493 8.270 -0.038 0.045 0.427 18 R N -1.586 118.853 120.500 -0.102 0.000 2.092 18 R HA -0.304 4.005 4.340 -0.051 0.000 0.231 18 R C 1.760 177.976 176.300 -0.139 0.000 1.119 18 R CA 2.597 58.632 56.100 -0.107 0.000 0.970 18 R CB -1.101 29.113 30.300 -0.143 0.000 0.864 18 R HN -0.038 8.153 8.270 -0.132 0.000 0.440 19 E N -1.317 118.733 120.200 -0.251 0.000 2.147 19 E HA -0.355 3.645 4.350 -0.583 0.000 0.199 19 E C 2.075 178.598 176.600 -0.128 0.000 1.005 19 E CA 3.566 59.760 56.400 -0.343 0.000 0.810 19 E CB -0.505 29.040 29.700 -0.258 0.000 0.736 19 E HN -0.463 7.734 8.360 -0.271 0.000 0.460 20 Q N -3.871 115.910 119.800 -0.031 0.000 2.331 20 Q HA -0.088 4.287 4.340 0.058 0.000 0.203 20 Q C 1.977 178.016 176.000 0.065 0.000 0.944 20 Q CA 1.649 57.472 55.803 0.034 0.000 0.892 20 Q CB -0.158 28.599 28.738 0.033 0.000 0.983 20 Q HN -0.551 7.676 8.270 -0.040 0.020 0.482 21 E N -0.504 119.728 120.200 0.053 0.000 2.299 21 E HA -0.124 4.282 4.350 0.092 0.000 0.193 21 E C 1.647 178.361 176.600 0.189 0.000 0.998 21 E CA 1.613 58.067 56.400 0.091 0.000 0.851 21 E CB 0.029 29.757 29.700 0.048 0.000 0.795 21 E HN -0.035 8.153 8.360 0.011 0.179 0.492 22 L N -1.886 119.453 121.223 0.193 0.000 2.071 22 L HA -0.093 4.536 4.340 0.481 0.000 0.201 22 L C 1.617 178.666 176.870 0.298 0.000 1.076 22 L CA 2.907 57.941 54.840 0.323 0.000 0.755 22 L CB 0.153 42.379 42.059 0.278 0.000 0.915 22 L HN 0.353 8.613 8.230 0.099 0.030 0.445 23 R N -1.596 119.091 120.500 0.311 0.000 2.117 23 R HA -0.387 4.030 4.340 0.128 0.000 0.243 23 R C 2.143 178.522 176.300 0.131 0.000 1.143 23 R CA 3.088 59.321 56.100 0.220 0.000 0.968 23 R CB -1.191 29.277 30.300 0.280 0.000 0.863 23 R HN -0.428 8.029 8.270 0.311 0.000 0.444 24 E N -1.526 118.775 120.200 0.169 0.000 2.204 24 E HA -0.277 4.143 4.350 0.117 0.000 0.194 24 E C 1.338 178.083 176.600 0.241 0.000 0.989 24 E CA 2.640 59.136 56.400 0.160 0.000 0.824 24 E CB -0.325 29.459 29.700 0.139 0.000 0.756 24 E HN -0.505 7.947 8.360 0.181 0.017 0.477 25 W N 0.248 121.597 121.300 0.082 0.000 2.526 25 W HA -0.087 4.641 4.660 0.113 0.000 0.294 25 W C 1.468 178.082 176.519 0.159 0.000 1.181 25 W CA 1.919 59.340 57.345 0.127 0.000 1.373 25 W CB 0.275 29.838 29.460 0.170 0.000 1.112 25 W HN -0.263 7.981 8.180 0.385 0.166 0.545 26 I N -0.362 120.118 120.570 -0.149 0.000 2.133 26 I HA -0.680 3.214 4.170 -0.461 0.000 0.238 26 I C 2.126 178.136 176.117 -0.178 0.000 1.074 26 I CA 4.800 65.835 61.300 -0.441 0.000 1.342 26 I CB -0.261 37.258 38.000 -0.803 0.000 1.053 26 I HN 0.550 8.747 8.210 -0.020 0.000 0.404 27 E N -0.372 119.759 120.200 -0.114 0.000 2.284 27 E HA -0.385 4.084 4.350 -0.096 -0.177 0.200 27 E C 2.144 178.741 176.600 -0.004 0.000 1.008 27 E CA 3.017 59.381 56.400 -0.060 0.000 0.829 27 E CB -0.332 29.354 29.700 -0.024 0.000 0.744 27 E HN -0.220 8.076 8.360 -0.107 0.000 0.491 28 G N -2.218 106.609 108.800 0.044 0.000 2.508 28 G HA2 -0.112 3.885 3.960 0.062 0.000 0.212 28 G HA3 -0.112 3.926 3.960 0.131 0.000 0.212 28 G C 1.133 176.083 174.900 0.083 0.000 1.206 28 G CA 0.746 45.896 45.100 0.083 0.000 0.822 28 G HN -0.594 7.572 8.290 0.057 0.158 0.550 29 V N 2.170 122.150 119.914 0.111 0.000 2.215 29 V HA -0.444 3.750 4.120 0.123 0.000 0.249 29 V C 2.181 178.310 176.094 0.057 0.000 1.054 29 V CA 2.751 65.112 62.300 0.101 0.000 1.012 29 V CB -0.720 31.154 31.823 0.085 0.000 0.639 29 V HN -0.079 8.192 8.190 0.136 0.000 0.448 30 T N -4.880 109.703 114.554 0.048 0.000 2.614 30 T HA -0.321 4.047 4.350 0.030 0.000 0.263 30 T C 1.193 175.895 174.700 0.004 0.000 1.055 30 T CA 2.955 65.068 62.100 0.023 0.000 1.162 30 T CB 0.398 69.265 68.868 -0.002 0.000 0.863 30 T HN -0.540 7.735 8.240 0.058 0.000 0.414 31 G N 1.649 110.443 108.800 -0.010 0.000 2.145 31 G HA2 -0.260 3.816 3.960 0.000 0.000 0.145 31 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.145 31 G C -0.868 174.017 174.900 -0.026 0.000 1.017 31 G CA -0.423 44.672 45.100 -0.008 0.000 0.682 31 G HN -0.460 7.815 8.290 -0.025 0.000 0.504 32 R N -0.021 120.448 120.500 -0.051 0.000 2.589 32 R HA 0.256 4.567 4.340 -0.048 0.000 0.293 32 R C -0.365 175.891 176.300 -0.074 0.000 0.963 32 R CA -2.523 53.538 56.100 -0.065 0.000 0.905 32 R CB 1.323 31.570 30.300 -0.088 0.000 1.144 32 R HN -0.690 7.542 8.270 -0.063 0.000 0.459 33 R N 5.216 125.680 120.500 -0.061 0.000 2.612 33 R HA 0.025 4.549 4.340 -0.049 -0.214 0.273 33 R C 0.505 176.756 176.300 -0.081 0.000 1.376 33 R CA -0.629 55.437 56.100 -0.057 0.000 1.171 33 R CB -1.638 28.639 30.300 -0.038 0.000 1.151 33 R HN 0.372 8.611 8.270 -0.052 0.000 0.560 34 I N 1.063 121.566 120.570 -0.112 0.000 2.381 34 I HA -0.421 3.634 4.170 -0.191 0.000 0.255 34 I C -0.237 175.813 176.117 -0.111 0.000 1.140 34 I CA 2.058 63.262 61.300 -0.160 0.000 1.404 34 I CB 0.160 38.024 38.000 -0.226 0.000 1.075 34 I HN -0.380 7.854 8.210 -0.109 -0.089 0.433 35 G N -4.498 104.264 108.800 -0.062 0.000 2.860 35 G HA2 -0.455 3.490 3.960 -0.025 0.000 0.553 35 G HA3 -0.455 3.477 3.960 -0.047 0.000 0.553 35 G C -0.748 174.144 174.900 -0.014 0.000 1.439 35 G CA -0.421 44.657 45.100 -0.037 0.000 0.879 35 G HN -0.615 7.611 8.290 -0.053 0.033 0.545 36 N N 0.490 119.188 118.700 -0.003 0.000 2.023 36 N HA -0.462 4.297 4.740 0.031 0.000 0.200 36 N C 0.464 175.993 175.510 0.032 0.000 1.048 36 N CA 2.633 55.693 53.050 0.016 0.000 0.872 36 N CB 0.009 38.497 38.487 0.002 0.000 1.070 36 N HN 0.296 8.670 8.380 -0.011 0.000 0.441 37 N N 0.703 119.402 118.700 -0.001 0.000 2.381 37 N HA -0.179 4.569 4.740 0.013 0.000 0.288 37 N C 0.084 175.589 175.510 -0.009 0.000 1.346 37 N CA 0.432 53.477 53.050 -0.009 0.000 0.970 37 N CB -0.614 37.842 38.487 -0.052 0.000 1.351 37 N HN -0.385 7.985 8.380 -0.017 0.000 0.488 38 F N 4.903 124.798 119.950 -0.093 0.000 2.216 38 F HA -0.321 4.150 4.527 -0.093 0.000 0.300 38 F C 0.745 176.442 175.800 -0.173 0.000 1.085 38 F CA 3.319 61.260 58.000 -0.099 0.000 1.326 38 F CB 0.688 39.675 39.000 -0.023 0.000 1.027 38 F HN -0.063 8.356 8.300 0.199 0.000 0.497 39 M N -1.148 118.394 119.600 -0.097 0.000 2.142 39 M HA -0.270 4.029 4.480 -0.302 0.000 0.256 39 M C 1.441 177.583 176.300 -0.264 0.000 1.098 39 M CA 2.796 57.935 55.300 -0.269 0.000 1.151 39 M CB -1.626 30.712 32.600 -0.437 0.000 1.299 39 M HN -0.305 7.947 8.290 -0.026 0.023 0.431 40 D N -0.986 119.295 120.400 -0.198 0.000 2.170 40 D HA -0.353 4.183 4.640 -0.173 0.000 0.193 40 D C 2.169 178.362 176.300 -0.178 0.000 1.004 40 D CA 3.711 57.610 54.000 -0.168 0.000 0.860 40 D CB -0.690 40.036 40.800 -0.124 0.000 0.931 40 D HN 0.211 8.478 8.370 -0.173 0.000 0.448 41 G N -2.688 105.995 108.800 -0.196 0.000 2.432 41 G HA2 -0.183 3.681 3.960 -0.160 0.000 0.219 41 G HA3 -0.183 3.910 3.960 -0.218 -0.264 0.219 41 G C 0.837 175.574 174.900 -0.271 0.000 1.135 41 G CA 1.664 46.638 45.100 -0.210 0.000 0.767 41 G HN -0.383 7.789 8.290 -0.186 0.007 0.550 42 L N -1.490 119.514 121.223 -0.365 0.000 2.529 42 L HA 0.024 4.130 4.340 -0.390 0.000 0.223 42 L C 1.915 178.609 176.870 -0.294 0.000 1.113 42 L CA 0.085 54.679 54.840 -0.410 0.000 0.861 42 L CB -0.089 41.606 42.059 -0.606 0.000 1.012 42 L HN -0.184 7.674 8.230 -0.386 0.141 0.461 43 K N 1.526 121.789 120.400 -0.228 0.000 2.032 43 K HA -0.407 3.838 4.320 -0.125 0.000 0.209 43 K C 1.373 177.935 176.600 -0.064 0.000 1.048 43 K CA 3.492 59.699 56.287 -0.134 0.000 0.927 43 K CB -0.148 32.268 32.500 -0.140 0.000 0.712 43 K HN 0.258 8.108 8.250 -0.241 0.256 0.441 44 D N -5.448 114.899 120.400 -0.089 0.000 2.218 44 D HA -0.397 4.214 4.640 -0.048 0.000 0.194 44 D C 1.111 177.367 176.300 -0.074 0.000 1.007 44 D CA 2.148 56.110 54.000 -0.063 0.000 0.879 44 D CB -0.484 40.285 40.800 -0.052 0.000 0.918 44 D HN -0.637 7.663 8.370 -0.117 0.000 0.449 45 G N -2.187 106.549 108.800 -0.107 0.000 2.253 45 G HA2 -0.478 3.396 3.960 -0.144 0.000 0.251 45 G HA3 -0.478 3.439 3.960 -0.071 0.000 0.251 45 G C 0.960 175.798 174.900 -0.104 0.000 0.998 45 G CA 1.104 46.140 45.100 -0.107 0.000 0.621 45 G HN -0.343 7.732 8.290 -0.147 0.127 0.524 46 I N 1.733 122.259 120.570 -0.072 0.000 2.072 46 I HA -0.535 3.632 4.170 -0.006 0.000 0.235 46 I C 1.591 177.650 176.117 -0.096 0.000 1.058 46 I CA 3.981 65.255 61.300 -0.043 0.000 1.320 46 I CB -0.010 37.984 38.000 -0.009 0.000 1.047 46 I HN -1.020 7.158 8.210 -0.063 -0.007 0.397 47 I N -1.507 118.975 120.570 -0.147 0.000 2.290 47 I HA -0.548 3.543 4.170 -0.132 0.000 0.253 47 I C 2.052 178.025 176.117 -0.240 0.000 1.112 47 I CA 3.394 64.578 61.300 -0.193 0.000 1.377 47 I CB -0.649 37.185 38.000 -0.276 0.000 1.060 47 I HN -0.695 7.549 8.210 -0.142 -0.119 0.428 48 L N -1.982 119.024 121.223 -0.361 0.000 1.988 48 L HA -0.294 3.605 4.340 -0.736 0.000 0.207 48 L C 1.929 178.647 176.870 -0.254 0.000 1.071 48 L CA 3.008 57.438 54.840 -0.682 0.000 0.744 48 L CB -1.668 39.743 42.059 -1.080 0.000 0.893 48 L HN -0.423 7.493 8.230 -0.326 0.119 0.433 49 C N -1.279 118.001 119.300 -0.034 0.000 2.401 49 C HA -0.548 4.129 4.460 0.361 0.000 0.276 49 C C 2.443 177.518 174.990 0.141 0.000 1.233 49 C CA 5.094 64.215 59.018 0.171 0.000 1.753 49 C CB -0.518 27.284 27.740 0.103 0.000 2.029 49 C HN -0.382 7.787 8.230 -0.101 0.000 0.478 50 E N -1.493 118.747 120.200 0.067 0.000 2.106 50 E HA -0.292 4.086 4.350 0.047 0.000 0.192 50 E C 1.912 178.566 176.600 0.090 0.000 0.984 50 E CA 2.863 59.297 56.400 0.056 0.000 0.806 50 E CB -0.447 29.266 29.700 0.021 0.000 0.750 50 E HN -0.318 8.050 8.360 0.020 0.004 0.458 51 F N 2.061 121.957 119.950 -0.090 0.000 2.025 51 F HA -0.365 4.048 4.527 -0.190 0.000 0.297 51 F C 1.617 177.379 175.800 -0.063 0.000 1.132 51 F CA 3.207 61.129 58.000 -0.131 0.000 1.191 51 F CB -0.252 38.633 39.000 -0.192 0.000 0.963 51 F HN -0.234 8.051 8.300 0.159 0.110 0.481 52 I N -2.392 118.231 120.570 0.089 0.000 2.567 52 I HA -0.496 3.426 4.170 -0.414 0.000 0.257 52 I C 1.281 177.304 176.117 -0.156 0.000 1.184 52 I CA 1.660 62.877 61.300 -0.138 0.000 1.451 52 I CB -0.154 37.830 38.000 -0.026 0.000 1.089 52 I HN -0.401 8.072 8.210 0.439 0.000 0.441 53 N N 0.542 119.218 118.700 -0.040 0.000 2.171 53 N HA -0.310 4.551 4.740 -0.023 -0.134 0.184 53 N C 1.794 177.270 175.510 -0.055 0.000 1.021 53 N CA 3.104 56.137 53.050 -0.028 0.000 0.854 53 N CB 0.028 38.523 38.487 0.014 0.000 0.994 53 N HN -0.653 7.598 8.380 0.031 0.148 0.426 54 K N -1.408 118.945 120.400 -0.078 0.000 2.147 54 K HA -0.238 4.065 4.320 -0.029 0.000 0.205 54 K C 1.918 178.465 176.600 -0.088 0.000 1.049 54 K CA 1.911 58.157 56.287 -0.069 0.000 0.936 54 K CB -0.387 32.072 32.500 -0.068 0.000 0.722 54 K HN -0.052 8.152 8.250 -0.076 0.000 0.446 55 L N -3.195 117.914 121.223 -0.189 0.000 2.127 55 L HA -0.098 4.202 4.340 -0.066 0.000 0.203 55 L C 1.200 178.057 176.870 -0.021 0.000 1.080 55 L CA 1.385 56.121 54.840 -0.174 0.000 0.768 55 L CB 0.757 42.515 42.059 -0.502 0.000 0.924 55 L HN -0.692 7.258 8.230 -0.270 0.118 0.444 56 Q N -1.101 118.668 119.800 -0.051 0.000 2.325 56 Q HA 0.451 4.878 4.340 0.145 0.000 0.270 56 Q C -1.879 174.143 176.000 0.036 0.000 1.020 56 Q CA -3.470 52.383 55.803 0.084 0.000 0.785 56 Q CB 2.633 31.484 28.738 0.187 0.000 1.259 56 Q HN -0.302 7.876 8.270 -0.153 0.000 0.452 57 P HA -0.046 4.386 4.420 0.019 0.000 0.266 57 P C -0.584 176.732 177.300 0.026 0.000 1.419 57 P CA 0.641 63.757 63.100 0.027 0.000 1.112 57 P CB -1.493 30.224 31.700 0.028 0.000 1.438 58 G N 4.853 113.666 108.800 0.022 0.000 2.370 58 G HA2 -0.209 3.761 3.960 0.018 0.000 0.174 58 G HA3 -0.209 3.763 3.960 0.021 0.000 0.174 58 G C 0.471 175.383 174.900 0.020 0.000 1.002 58 G CA -0.120 44.992 45.100 0.020 0.000 0.730 58 G HN -0.148 8.152 8.290 0.018 0.000 0.497 59 S N 2.503 118.215 115.700 0.019 0.000 2.392 59 S HA -0.304 4.175 4.470 0.014 0.000 0.225 59 S C -0.158 174.453 174.600 0.018 0.000 1.041 59 S CA 3.522 61.729 58.200 0.012 0.000 1.100 59 S CB 0.313 63.510 63.200 -0.006 0.000 1.029 59 S HN -0.347 7.974 8.310 0.017 0.000 0.424 60 V N -0.174 119.759 119.914 0.032 0.000 2.311 60 V HA 0.015 4.157 4.120 0.036 0.000 0.275 60 V C -0.551 175.562 176.094 0.032 0.000 1.022 60 V CA -1.565 60.760 62.300 0.041 0.000 0.830 60 V CB -0.821 31.044 31.823 0.069 0.000 1.012 60 V HN -0.146 8.064 8.190 0.033 0.000 0.452 61 K N 7.996 128.411 120.400 0.025 0.000 1.990 61 K HA -0.335 3.995 4.320 0.018 0.000 0.225 61 K C -0.782 175.831 176.600 0.022 0.000 1.053 61 K CA 2.048 58.347 56.287 0.020 0.000 0.982 61 K CB 0.317 32.828 32.500 0.017 0.000 0.734 61 K HN 0.375 8.640 8.250 0.023 0.000 0.448 62 K N -2.098 118.317 120.400 0.025 0.000 2.385 62 K HA 0.061 4.394 4.320 0.022 0.000 0.248 62 K C -1.577 175.043 176.600 0.034 0.000 0.955 62 K CA -0.634 55.667 56.287 0.024 0.000 0.816 62 K CB 1.377 33.889 32.500 0.019 0.000 1.250 62 K HN -0.301 7.965 8.250 0.026 0.000 0.434 63 I N 1.055 121.645 120.570 0.032 0.000 2.569 63 I HA 0.097 4.402 4.170 0.056 -0.102 0.296 63 I C -1.062 175.079 176.117 0.040 0.000 1.028 63 I CA -1.417 59.909 61.300 0.044 0.000 1.082 63 I CB 3.203 41.228 38.000 0.042 0.000 1.264 63 I HN 0.125 8.349 8.210 0.024 0.000 0.429 64 N N 5.805 124.548 118.700 0.072 0.000 2.455 64 N HA 0.077 4.816 4.740 -0.002 0.000 0.280 64 N C -1.184 174.329 175.510 0.005 0.000 1.055 64 N CA -1.107 51.970 53.050 0.046 0.000 0.961 64 N CB 0.678 39.238 38.487 0.121 0.000 1.121 64 N HN 0.057 8.819 8.380 0.101 -0.322 0.476 65 E N 3.154 123.286 120.200 -0.113 0.000 2.255 65 E HA 0.204 4.519 4.350 -0.057 0.000 0.245 65 E C -1.742 174.703 176.600 -0.257 0.000 0.909 65 E CA -0.684 55.640 56.400 -0.127 0.000 0.747 65 E CB -0.683 28.985 29.700 -0.054 0.000 1.215 65 E HN 0.263 8.557 8.360 -0.110 0.000 0.424 66 S N 2.761 118.167 115.700 -0.491 0.000 2.705 66 S HA 0.343 4.697 4.470 -0.193 0.000 0.280 66 S C -0.952 173.598 174.600 -0.084 0.000 1.174 66 S CA -1.345 56.623 58.200 -0.388 0.000 0.823 66 S CB 1.698 64.579 63.200 -0.532 0.000 1.162 66 S HN -0.174 7.792 8.310 -0.573 0.000 0.487 67 T N 0.758 115.330 114.554 0.030 0.000 3.122 67 T HA 0.148 4.579 4.350 0.134 0.000 0.250 67 T C -0.372 174.441 174.700 0.188 0.000 1.067 67 T CA -0.261 61.910 62.100 0.117 0.000 0.966 67 T CB 0.262 69.163 68.868 0.055 0.000 1.002 67 T HN 0.002 8.234 8.240 -0.012 0.000 0.542 68 Q N -0.076 119.915 119.800 0.318 0.000 2.171 68 Q HA 0.123 4.578 4.340 0.192 0.000 0.217 68 Q C -0.382 175.742 176.000 0.207 0.000 0.995 68 Q CA -0.423 55.576 55.803 0.327 0.000 0.979 68 Q CB 1.319 30.331 28.738 0.458 0.000 1.152 68 Q HN -0.414 7.949 8.270 0.288 0.080 0.525 69 N N -0.604 118.067 118.700 -0.048 0.000 2.511 69 N HA 0.005 4.855 4.740 -0.120 -0.182 0.190 69 N C 1.415 176.795 175.510 -0.217 0.000 1.037 69 N CA 2.154 55.097 53.050 -0.178 0.000 0.895 69 N CB 0.243 38.586 38.487 -0.240 0.000 1.149 69 N HN 0.278 8.584 8.380 -0.124 0.000 0.437 70 W N -0.046 121.280 121.300 0.043 0.000 2.274 70 W HA -0.304 4.322 4.660 -0.057 0.000 0.314 70 W C 2.209 178.683 176.519 -0.075 0.000 1.254 70 W CA 3.530 60.864 57.345 -0.017 0.000 1.265 70 W CB -1.491 27.992 29.460 0.038 0.000 1.141 70 W HN 0.262 7.880 8.180 -0.936 0.000 0.505 71 H N -3.636 115.552 119.070 0.196 0.000 2.357 71 H HA -0.260 4.346 4.556 0.084 0.000 0.301 71 H C 2.068 177.401 175.328 0.007 0.000 1.082 71 H CA 3.189 59.291 56.048 0.089 0.000 1.342 71 H CB -1.002 28.814 29.762 0.090 0.000 1.389 71 H HN 0.188 8.708 8.280 0.412 0.007 0.511 72 Q N 0.630 119.843 119.800 -0.978 0.000 2.152 72 Q HA -0.313 3.785 4.340 -0.535 -0.079 0.206 72 Q C 2.757 178.521 176.000 -0.394 0.000 0.985 72 Q CA 2.984 58.406 55.803 -0.635 0.000 0.863 72 Q CB -0.405 28.077 28.738 -0.426 0.000 0.904 72 Q HN -0.412 7.034 8.270 -1.220 0.092 0.422 73 L N -0.870 120.024 121.223 -0.549 0.000 1.976 73 L HA -0.454 3.427 4.340 -0.765 0.000 0.209 73 L C 1.793 178.518 176.870 -0.242 0.000 1.071 73 L CA 3.440 57.919 54.840 -0.601 0.000 0.746 73 L CB -0.184 41.467 42.059 -0.680 0.000 0.890 73 L HN -0.128 7.766 8.230 -0.533 0.015 0.432 74 E N -1.304 118.819 120.200 -0.128 0.000 2.086 74 E HA -0.569 3.764 4.350 -0.029 0.000 0.200 74 E C 2.346 178.943 176.600 -0.004 0.000 1.012 74 E CA 3.328 59.709 56.400 -0.032 0.000 0.812 74 E CB -0.171 29.543 29.700 0.022 0.000 0.743 74 E HN -0.736 7.550 8.360 -0.123 0.000 0.453 75 N N -1.033 117.665 118.700 -0.002 0.000 2.007 75 N HA -0.325 4.452 4.740 0.061 0.000 0.197 75 N C 2.424 177.975 175.510 0.068 0.000 1.050 75 N CA 3.027 56.100 53.050 0.038 0.000 0.856 75 N CB -0.362 38.143 38.487 0.031 0.000 1.050 75 N HN -0.632 7.729 8.380 -0.026 0.003 0.423 76 I N -1.086 119.509 120.570 0.042 0.000 2.300 76 I HA -0.442 3.850 4.170 0.203 0.000 0.252 76 I C 1.950 178.175 176.117 0.181 0.000 1.119 76 I CA 3.805 65.193 61.300 0.145 0.000 1.384 76 I CB -0.747 37.325 38.000 0.120 0.000 1.062 76 I HN -0.564 7.629 8.210 -0.028 0.000 0.426 77 G N -1.822 107.025 108.800 0.078 0.000 2.418 77 G HA2 -0.384 3.607 3.960 0.051 0.000 0.217 77 G HA3 -0.384 3.619 3.960 0.023 -0.029 0.217 77 G C 0.850 175.782 174.900 0.054 0.000 1.158 77 G CA 2.324 47.455 45.100 0.052 0.000 0.771 77 G HN 0.075 8.255 8.290 0.028 0.127 0.545 78 N N 2.106 120.850 118.700 0.073 0.000 2.142 78 N HA -0.239 4.518 4.740 0.027 0.000 0.186 78 N C 1.547 177.104 175.510 0.078 0.000 1.023 78 N CA 2.076 55.163 53.050 0.062 0.000 0.852 78 N CB -0.483 38.045 38.487 0.069 0.000 0.998 78 N HN -0.325 8.006 8.380 0.077 0.094 0.424 79 F N 2.877 122.828 119.950 0.002 0.000 2.014 79 F HA -0.355 4.173 4.527 0.001 0.000 0.295 79 F C 1.079 176.853 175.800 -0.042 0.000 1.145 79 F CA 3.753 61.755 58.000 0.004 0.000 1.178 79 F CB 0.114 39.147 39.000 0.055 0.000 0.972 79 F HN -0.449 8.022 8.300 0.284 0.000 0.476 80 I N -1.712 118.763 120.570 -0.158 0.000 2.182 80 I HA -0.729 2.993 4.170 -0.747 0.000 0.248 80 I C 2.330 178.226 176.117 -0.369 0.000 1.073 80 I CA 3.988 65.038 61.300 -0.417 0.000 1.335 80 I CB -0.434 37.431 38.000 -0.225 0.000 1.031 80 I HN -0.199 8.206 8.210 0.326 0.000 0.420 81 K N -2.246 118.029 120.400 -0.208 0.000 2.116 81 K HA -0.223 4.009 4.320 -0.147 0.000 0.203 81 K C 2.201 178.703 176.600 -0.164 0.000 1.052 81 K CA 2.783 58.981 56.287 -0.149 0.000 0.952 81 K CB 0.117 32.572 32.500 -0.075 0.000 0.729 81 K HN -0.772 7.388 8.250 -0.129 0.013 0.446 82 A N -0.241 122.467 122.820 -0.186 0.000 1.902 82 A HA -0.233 4.038 4.320 -0.082 0.000 0.217 82 A C 2.002 179.467 177.584 -0.197 0.000 1.181 82 A CA 3.116 55.062 52.037 -0.152 0.000 0.623 82 A CB -0.476 18.458 19.000 -0.110 0.000 0.818 82 A HN 0.052 7.890 8.150 -0.183 0.203 0.443 83 I N -8.043 112.283 120.570 -0.407 0.000 2.830 83 I HA -0.391 3.646 4.170 -0.222 0.000 0.263 83 I C 0.842 176.858 176.117 -0.168 0.000 1.230 83 I CA 2.690 63.783 61.300 -0.346 0.000 1.480 83 I CB -0.601 37.024 38.000 -0.624 0.000 1.095 83 I HN 0.319 8.161 8.210 -0.614 0.000 0.455 84 T N 1.434 115.878 114.554 -0.183 0.000 2.821 84 T HA -0.178 4.326 4.350 -0.125 -0.229 0.267 84 T C 1.782 176.446 174.700 -0.060 0.000 1.046 84 T CA 4.136 66.164 62.100 -0.120 0.000 1.139 84 T CB 0.044 68.839 68.868 -0.122 0.000 0.871 84 T HN -0.769 7.157 8.240 -0.233 0.174 0.454 85 K N 0.537 120.914 120.400 -0.039 0.000 2.044 85 K HA -0.170 4.133 4.320 -0.028 0.000 0.204 85 K C 1.878 178.486 176.600 0.014 0.000 1.049 85 K CA 2.198 58.476 56.287 -0.014 0.000 0.945 85 K CB 0.024 32.519 32.500 -0.009 0.000 0.724 85 K HN -0.678 7.538 8.250 -0.057 0.000 0.440 86 Y N 0.255 120.507 120.300 -0.081 0.000 1.977 86 Y HA -0.447 4.073 4.550 -0.050 0.000 0.264 86 Y C 0.473 176.343 175.900 -0.049 0.000 1.167 86 Y CA 2.658 60.721 58.100 -0.063 0.000 1.102 86 Y CB 0.760 39.175 38.460 -0.075 0.000 0.948 86 Y HN -0.608 7.750 8.280 0.129 0.000 0.489 87 G N -6.575 102.256 108.800 0.052 0.000 4.665 87 G HA2 -0.003 3.914 3.960 -0.072 0.000 0.227 87 G HA3 -0.003 3.884 3.960 -0.122 0.000 0.227 87 G C -1.725 173.195 174.900 0.033 0.000 2.385 87 G CA -0.255 44.823 45.100 -0.037 0.000 0.869 87 G HN -0.818 7.589 8.290 0.195 0.000 0.344 88 V N 0.386 120.306 119.914 0.010 0.000 2.482 88 V HA 0.185 4.289 4.120 -0.026 0.000 0.295 88 V C -1.111 174.914 176.094 -0.115 0.000 1.026 88 V CA -1.700 60.577 62.300 -0.038 0.000 0.856 88 V CB 1.930 33.733 31.823 -0.033 0.000 1.001 88 V HN -0.614 7.577 8.190 0.001 0.000 0.424 89 K N 8.377 128.666 120.400 -0.185 0.000 2.469 89 K HA 0.005 4.243 4.320 -0.136 0.000 0.274 89 K C -0.135 176.283 176.600 -0.303 0.000 0.983 89 K CA -0.704 55.422 56.287 -0.268 0.000 0.974 89 K CB -0.886 31.317 32.500 -0.495 0.000 0.913 89 K HN 0.645 8.792 8.250 -0.172 0.000 0.493 90 P HA -0.112 4.232 4.420 -0.127 0.000 0.230 90 P C 0.217 177.481 177.300 -0.061 0.000 1.158 90 P CA 1.803 64.839 63.100 -0.106 0.000 0.769 90 P CB 0.133 31.809 31.700 -0.040 0.000 0.807 91 H N -6.522 112.550 119.070 0.004 0.000 2.551 91 H HA 0.035 4.603 4.556 0.019 0.000 0.266 91 H C -0.491 174.857 175.328 0.033 0.000 0.977 91 H CA 1.024 57.083 56.048 0.018 0.000 1.163 91 H CB -0.473 29.299 29.762 0.018 0.000 1.381 91 H HN 0.120 8.180 8.280 -0.263 0.063 0.581 92 D N -0.013 120.239 120.400 -0.248 0.000 2.535 92 D HA 0.306 4.997 4.640 0.084 0.000 0.229 92 D C -1.862 174.424 176.300 -0.023 0.000 1.238 92 D CA 0.087 54.044 54.000 -0.073 0.000 0.824 92 D CB 1.123 41.834 40.800 -0.148 0.000 1.045 92 D HN -0.358 7.577 8.370 -0.434 0.175 0.500 93 I N -0.786 119.749 120.570 -0.058 0.000 2.525 93 I HA -0.021 4.096 4.170 -0.089 0.000 0.301 93 I C -0.964 175.137 176.117 -0.027 0.000 0.992 93 I CA -0.504 60.728 61.300 -0.113 0.000 1.162 93 I CB 2.633 40.490 38.000 -0.239 0.000 1.332 93 I HN -0.983 7.121 8.210 -0.069 0.064 0.458 94 F N 3.874 123.890 119.950 0.109 0.000 2.368 94 F HA 0.146 4.737 4.527 0.107 0.000 0.315 94 F C -1.006 174.858 175.800 0.107 0.000 1.145 94 F CA -1.736 56.336 58.000 0.119 0.000 1.095 94 F CB 1.110 40.200 39.000 0.149 0.000 1.286 94 F HN -0.583 7.471 8.300 -0.411 0.000 0.530 95 E N -1.584 118.869 120.200 0.421 0.000 2.250 95 E HA 0.153 4.599 4.350 0.160 0.000 0.269 95 E C 0.558 177.394 176.600 0.394 0.000 1.018 95 E CA -1.380 55.188 56.400 0.281 0.000 0.873 95 E CB 2.125 31.935 29.700 0.183 0.000 1.134 95 E HN 0.081 8.884 8.360 0.436 -0.181 0.403 96 A N 2.095 125.066 122.820 0.251 0.000 1.978 96 A HA -0.326 4.174 4.320 0.301 0.000 0.220 96 A C 1.391 179.112 177.584 0.228 0.000 1.170 96 A CA 3.711 55.882 52.037 0.223 0.000 0.636 96 A CB -0.624 18.431 19.000 0.090 0.000 0.810 96 A HN 0.727 8.977 8.150 0.168 0.000 0.448 97 N N -2.518 116.305 118.700 0.205 0.000 2.300 97 N HA -0.185 4.722 4.740 0.278 0.000 0.179 97 N C 1.856 177.469 175.510 0.171 0.000 1.016 97 N CA 2.404 55.577 53.050 0.205 0.000 0.876 97 N CB -1.132 37.445 38.487 0.150 0.000 0.979 97 N HN 0.307 8.776 8.380 0.180 0.019 0.432 98 D N 1.013 121.520 120.400 0.179 0.000 2.123 98 D HA -0.267 4.446 4.640 0.123 0.000 0.196 98 D C 1.505 177.835 176.300 0.050 0.000 0.992 98 D CA 3.431 57.515 54.000 0.139 0.000 0.833 98 D CB -0.383 40.541 40.800 0.208 0.000 0.954 98 D HN -0.768 7.629 8.370 0.219 0.105 0.455 99 L N -2.565 118.660 121.223 0.004 0.000 2.168 99 L HA -0.038 4.182 4.340 -0.199 0.000 0.203 99 L C 1.311 178.182 176.870 0.002 0.000 1.078 99 L CA 2.042 56.805 54.840 -0.128 0.000 0.780 99 L CB 0.296 42.172 42.059 -0.306 0.000 0.939 99 L HN -0.874 7.422 8.230 0.110 0.000 0.451 100 F N -1.184 118.723 119.950 -0.071 0.000 2.060 100 F HA -0.308 4.152 4.527 -0.112 0.000 0.295 100 F C 0.522 176.279 175.800 -0.071 0.000 1.120 100 F CA 2.803 60.756 58.000 -0.079 0.000 1.205 100 F CB 0.611 39.580 39.000 -0.053 0.000 0.986 100 F HN -0.278 8.176 8.300 0.257 0.000 0.470 101 E N -3.818 116.378 120.200 -0.007 0.000 2.494 101 E HA -0.069 4.129 4.350 -0.253 0.000 0.193 101 E C -1.028 175.541 176.600 -0.051 0.000 1.074 101 E CA 0.132 56.472 56.400 -0.099 0.000 0.867 101 E CB 0.032 29.732 29.700 0.001 0.000 0.924 101 E HN -0.058 8.277 8.360 0.168 0.125 0.502 102 N N -5.694 112.990 118.700 -0.027 0.000 2.654 102 N HA -0.386 4.535 4.740 0.042 -0.156 0.248 102 N C 0.324 175.904 175.510 0.116 0.000 1.116 102 N CA 1.106 54.188 53.050 0.054 0.000 0.730 102 N CB -2.701 35.815 38.487 0.048 0.000 1.040 102 N HN -0.328 7.802 8.380 -0.038 0.227 0.548 103 T N -1.005 113.588 114.554 0.064 0.000 3.007 103 T HA -0.327 4.027 4.350 0.006 0.000 0.270 103 T C -0.636 174.090 174.700 0.044 0.000 1.107 103 T CA 2.637 64.760 62.100 0.038 0.000 1.118 103 T CB 0.305 69.198 68.868 0.042 0.000 0.889 103 T HN -0.605 7.618 8.240 0.056 0.051 0.506 104 N N -1.343 117.426 118.700 0.115 0.000 2.503 104 N HA 0.142 4.907 4.740 0.042 0.000 0.287 104 N C -1.392 174.268 175.510 0.250 0.000 1.096 104 N CA -0.229 52.895 53.050 0.124 0.000 0.936 104 N CB 1.322 39.879 38.487 0.116 0.000 1.570 104 N HN -0.900 7.517 8.380 0.144 0.050 0.504 105 H N 3.143 122.212 119.070 -0.001 0.000 2.388 105 H HA 0.165 4.728 4.556 0.012 0.000 0.304 105 H C 1.846 177.313 175.328 0.231 0.000 1.049 105 H CA 1.742 57.795 56.048 0.009 0.000 1.371 105 H CB 1.348 30.937 29.762 -0.288 0.000 1.436 105 H HN 0.356 8.694 8.280 0.097 0.000 0.544 106 T N -0.871 113.924 114.554 0.401 0.000 2.720 106 T HA -0.475 4.165 4.350 0.484 0.000 0.268 106 T C 1.559 176.406 174.700 0.246 0.000 1.037 106 T CA 4.150 66.470 62.100 0.366 0.000 1.144 106 T CB -0.297 68.714 68.868 0.237 0.000 0.864 106 T HN 0.169 8.578 8.240 0.282 0.000 0.444 107 Q N 1.124 121.055 119.800 0.219 0.000 2.152 107 Q HA -0.277 4.185 4.340 0.202 0.000 0.206 107 Q C 2.467 178.645 176.000 0.297 0.000 0.985 107 Q CA 2.730 58.669 55.803 0.227 0.000 0.863 107 Q CB -0.756 28.112 28.738 0.217 0.000 0.904 107 Q HN -0.464 8.139 8.270 0.203 -0.211 0.422 108 V N -1.174 118.885 119.914 0.242 0.000 2.379 108 V HA -0.390 3.972 4.120 0.404 0.000 0.245 108 V C 1.994 178.256 176.094 0.281 0.000 1.044 108 V CA 3.852 66.255 62.300 0.172 0.000 1.036 108 V CB -0.498 31.194 31.823 -0.220 0.000 0.664 108 V HN -0.596 7.610 8.190 0.208 0.109 0.453 109 Q N 0.581 120.530 119.800 0.249 0.000 2.002 109 Q HA -0.442 4.009 4.340 0.185 0.000 0.204 109 Q C 2.452 178.544 176.000 0.154 0.000 0.988 109 Q CA 3.849 59.744 55.803 0.153 0.000 0.843 109 Q CB 0.034 28.731 28.738 -0.068 0.000 0.908 109 Q HN -0.104 8.256 8.270 0.280 0.078 0.420 110 S N -0.860 114.927 115.700 0.145 0.000 2.380 110 S HA -0.463 4.063 4.470 0.093 0.000 0.229 110 S C 1.902 176.612 174.600 0.185 0.000 1.043 110 S CA 3.873 62.155 58.200 0.137 0.000 1.038 110 S CB -0.207 63.072 63.200 0.132 0.000 0.872 110 S HN 0.189 8.588 8.310 0.148 0.000 0.456 111 T N 4.095 118.806 114.554 0.261 0.000 2.684 111 T HA -0.301 4.357 4.350 0.188 -0.195 0.267 111 T C 2.006 176.890 174.700 0.307 0.000 1.036 111 T CA 4.507 66.777 62.100 0.284 0.000 1.148 111 T CB 0.012 69.151 68.868 0.452 0.000 0.863 111 T HN -0.781 7.628 8.240 0.300 0.011 0.436 112 L N 0.358 121.799 121.223 0.364 0.000 2.027 112 L HA -0.332 4.306 4.340 0.496 0.000 0.206 112 L C 1.661 178.755 176.870 0.373 0.000 1.074 112 L CA 2.764 57.857 54.840 0.421 0.000 0.745 112 L CB -0.581 41.718 42.059 0.400 0.000 0.898 112 L HN -0.559 7.806 8.230 0.362 0.082 0.433 113 L N -2.533 118.839 121.223 0.248 0.000 2.103 113 L HA -0.506 3.935 4.340 0.167 0.000 0.215 113 L C 2.322 179.287 176.870 0.159 0.000 1.080 113 L CA 2.986 57.928 54.840 0.169 0.000 0.764 113 L CB -0.817 41.300 42.059 0.097 0.000 0.890 113 L HN -0.024 8.337 8.230 0.218 0.000 0.435 114 A N -2.386 120.537 122.820 0.172 0.000 1.878 114 A HA -0.246 4.138 4.320 0.106 0.000 0.213 114 A C 1.654 179.348 177.584 0.183 0.000 1.192 114 A CA 2.339 54.460 52.037 0.140 0.000 0.619 114 A CB -0.298 18.767 19.000 0.107 0.000 0.837 114 A HN -0.742 7.500 8.150 0.188 0.021 0.446 115 L N 0.005 121.389 121.223 0.269 0.000 2.021 115 L HA -0.442 4.065 4.340 0.278 0.000 0.215 115 L C 1.538 178.633 176.870 0.375 0.000 1.074 115 L CA 2.624 57.670 54.840 0.344 0.000 0.760 115 L CB -0.617 41.712 42.059 0.450 0.000 0.889 115 L HN -0.666 7.666 8.230 0.282 0.067 0.433 116 A N -3.286 119.755 122.820 0.368 0.000 1.927 116 A HA -0.468 3.553 4.320 -0.498 0.000 0.220 116 A C 2.313 179.846 177.584 -0.085 0.000 1.185 116 A CA 3.236 55.199 52.037 -0.124 0.000 0.639 116 A CB -1.196 17.631 19.000 -0.288 0.000 0.820 116 A HN 0.039 8.470 8.150 0.469 0.000 0.451 117 S N -3.035 112.676 115.700 0.018 0.000 2.402 117 S HA -0.278 4.173 4.470 -0.032 0.000 0.229 117 S C 1.750 176.383 174.600 0.054 0.000 1.021 117 S CA 2.609 60.817 58.200 0.013 0.000 0.974 117 S CB -0.120 63.096 63.200 0.028 0.000 0.800 117 S HN -0.453 7.797 8.310 0.068 0.101 0.484 118 M N -0.193 119.487 119.600 0.133 0.000 2.319 118 M HA -0.168 4.364 4.480 0.085 0.000 0.265 118 M C 2.211 178.662 176.300 0.252 0.000 1.068 118 M CA 0.999 56.411 55.300 0.188 0.000 1.118 118 M CB -1.053 31.746 32.600 0.333 0.000 1.395 118 M HN -0.258 7.983 8.290 0.162 0.147 0.435 119 A N -0.440 122.529 122.820 0.248 0.000 2.030 119 A HA 0.001 4.522 4.320 0.335 0.000 0.215 119 A C 1.363 178.995 177.584 0.080 0.000 1.164 119 A CA 1.777 53.947 52.037 0.222 0.000 0.697 119 A CB -0.304 18.834 19.000 0.231 0.000 0.827 119 A HN -0.013 8.131 8.150 0.203 0.128 0.457 120 K N -0.721 119.682 120.400 0.005 0.000 1.973 120 K HA -0.335 3.953 4.320 -0.053 0.000 0.212 120 K C 2.015 178.611 176.600 -0.007 0.000 1.047 120 K CA 3.208 59.474 56.287 -0.034 0.000 0.937 120 K CB -0.201 32.261 32.500 -0.064 0.000 0.721 120 K HN -0.341 7.812 8.250 0.002 0.098 0.440 121 T N -2.014 112.539 114.554 -0.002 0.000 2.653 121 T HA -0.279 4.064 4.350 -0.012 0.000 0.268 121 T C 1.787 176.485 174.700 -0.004 0.000 1.035 121 T CA 2.965 65.060 62.100 -0.008 0.000 1.154 121 T CB -0.070 68.789 68.868 -0.016 0.000 0.862 121 T HN -0.614 7.627 8.240 0.001 0.000 0.441 122 K N -1.223 119.183 120.400 0.009 0.000 2.044 122 K HA -0.178 4.137 4.320 -0.009 0.000 0.210 122 K C 0.726 177.340 176.600 0.022 0.000 1.049 122 K CA 0.715 57.012 56.287 0.016 0.000 0.927 122 K CB 0.574 33.111 32.500 0.061 0.000 0.713 122 K HN -0.326 7.936 8.250 0.023 0.002 0.443 123 G N -4.336 104.482 108.800 0.029 0.000 2.321 123 G HA2 -0.232 3.734 3.960 0.010 0.000 0.177 123 G HA3 -0.232 3.740 3.960 0.020 0.000 0.177 123 G C -1.051 173.869 174.900 0.033 0.000 1.072 123 G CA -0.458 44.655 45.100 0.022 0.000 0.768 123 G HN -0.484 7.754 8.290 0.035 0.073 0.481 124 N N -0.770 117.952 118.700 0.037 0.000 2.518 124 N HA 0.224 5.001 4.740 0.061 0.000 0.284 124 N C -0.951 174.568 175.510 0.016 0.000 1.230 124 N CA -0.675 52.407 53.050 0.053 0.000 0.941 124 N CB 2.840 41.388 38.487 0.101 0.000 1.219 124 N HN -0.099 8.299 8.380 0.031 0.000 0.560 125 K N 1.493 121.918 120.400 0.041 0.000 2.244 125 K HA 0.146 4.451 4.320 -0.025 0.000 0.263 125 K C -1.227 175.332 176.600 -0.068 0.000 1.103 125 K CA -0.653 55.637 56.287 0.006 0.000 0.966 125 K CB -0.148 32.383 32.500 0.051 0.000 1.429 125 K HN 0.333 8.637 8.250 0.090 0.000 0.434 126 V N 3.237 123.004 119.914 -0.245 0.000 2.483 126 V HA 0.047 3.628 4.120 -0.898 0.000 0.295 126 V C -0.535 175.348 176.094 -0.352 0.000 1.035 126 V CA -0.603 61.335 62.300 -0.602 0.000 0.896 126 V CB 1.965 33.275 31.823 -0.854 0.000 0.986 126 V HN -0.154 7.924 8.190 -0.188 0.000 0.447 127 N N 5.891 124.417 118.700 -0.289 0.000 2.538 127 N HA 0.078 4.760 4.740 -0.096 0.000 0.291 127 N C -1.893 173.570 175.510 -0.079 0.000 1.323 127 N CA 0.023 53.012 53.050 -0.101 0.000 0.934 127 N CB 0.631 39.126 38.487 0.013 0.000 1.255 127 N HN 0.336 8.489 8.380 -0.379 0.000 0.509 128 V N -0.459 119.356 119.914 -0.164 0.000 2.459 128 V HA 0.089 4.198 4.120 -0.019 0.000 0.295 128 V C 0.299 176.347 176.094 -0.077 0.000 1.029 128 V CA -0.944 61.304 62.300 -0.087 0.000 0.874 128 V CB 2.267 34.034 31.823 -0.093 0.000 0.985 128 V HN -0.705 7.240 8.190 -0.282 0.077 0.438 129 G N 7.383 116.160 108.800 -0.039 0.000 3.003 129 G HA2 0.032 3.968 3.960 -0.040 0.000 0.266 129 G HA3 0.032 3.977 3.960 -0.025 0.000 0.266 129 G C -0.919 173.962 174.900 -0.031 0.000 0.755 129 G CA 0.315 45.395 45.100 -0.034 0.000 2.061 129 G HN 0.394 8.671 8.290 -0.023 0.000 0.599 130 V N 3.225 123.114 119.914 -0.041 0.000 2.409 130 V HA 0.101 4.212 4.120 -0.015 0.000 0.290 130 V C -1.112 174.965 176.094 -0.028 0.000 1.017 130 V CA -0.494 61.790 62.300 -0.027 0.000 0.841 130 V CB 1.654 33.466 31.823 -0.018 0.000 1.003 130 V HN -0.143 7.954 8.190 -0.062 0.056 0.426 131 S N 6.617 122.307 115.700 -0.017 0.000 2.498 131 S HA 0.114 4.571 4.470 -0.020 0.000 0.317 131 S C 0.415 175.012 174.600 -0.005 0.000 1.090 131 S CA -0.353 57.838 58.200 -0.015 0.000 1.089 131 S CB 1.286 64.477 63.200 -0.015 0.000 0.997 131 S HN 0.194 8.497 8.310 -0.012 0.000 0.470 132 G N 5.183 113.981 108.800 -0.003 0.000 2.914 132 G HA2 -0.310 3.653 3.960 0.004 0.000 0.254 132 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 132 G C -2.518 172.390 174.900 0.014 0.000 1.449 132 G CA -0.825 44.277 45.100 0.004 0.000 0.925 132 G HN 0.257 8.543 8.290 -0.008 0.000 0.555 133 P HA -0.081 4.363 4.420 0.041 0.000 0.264 133 P C -1.568 175.750 177.300 0.030 0.000 1.537 133 P CA -0.348 62.772 63.100 0.033 0.000 1.189 133 P CB -0.764 30.958 31.700 0.036 0.000 1.687 134 S N 3.481 119.198 115.700 0.028 0.000 2.411 134 S HA 0.062 4.542 4.470 0.017 0.000 0.304 134 S C -0.454 174.165 174.600 0.031 0.000 1.098 134 S CA -0.346 57.867 58.200 0.023 0.000 1.068 134 S CB 0.113 63.322 63.200 0.015 0.000 1.032 134 S HN -0.185 8.143 8.310 0.030 0.000 0.511 135 S N 8.059 123.776 115.700 0.029 0.000 2.622 135 S HA 0.250 4.745 4.470 0.042 0.000 0.283 135 S C -0.854 173.758 174.600 0.020 0.000 1.197 135 S CA -0.159 58.060 58.200 0.033 0.000 1.146 135 S CB 0.638 63.860 63.200 0.037 0.000 1.007 135 S HN 0.370 8.693 8.310 0.022 0.000 0.478 136 G N 0.000 108.811 108.800 0.018 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 136 G CA 0.000 45.107 45.100 0.011 0.000 0.502 136 G HN 0.000 8.303 8.290 0.022 0.000 0.925