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 2kk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MPDHGDWTYE EQFKQLYELD GDPKRKEFLD DLFSFMQKRG DATA SEQUENCE TPVNRIPIMA KQVLDLFMLY VLVTEKGGLV EVINKKLWRE ITKGLNLPTS DATA SEQUENCE ITSAAFTLRT QYMKYLYPYE CEKRGLSNPN ELQAAIDSNR REGRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 1 M C 0.000 176.246 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 G N 2.338 111.032 108.800 -0.177 0.000 2.879 2 G HA2 -0.162 3.664 3.960 -0.225 0.000 0.686 2 G HA3 -0.162 3.754 3.960 -0.074 0.000 0.686 2 G C -2.057 172.726 174.900 -0.195 0.000 1.115 2 G CA -0.672 44.321 45.100 -0.180 0.000 0.770 2 G HN 0.001 8.154 8.290 -0.229 0.000 0.601 3 H N 1.402 120.479 119.070 0.012 0.000 2.562 3 H HA 0.329 4.854 4.556 -0.053 0.000 0.352 3 H C 0.798 176.114 175.328 -0.020 0.000 1.125 3 H CA -0.632 55.382 56.048 -0.057 0.000 1.379 3 H CB 1.237 30.923 29.762 -0.127 0.000 1.464 3 H HN 0.215 8.402 8.280 -0.155 0.000 0.563 4 H N 3.552 122.725 119.070 0.171 0.000 3.412 4 H HA -0.083 4.550 4.556 0.130 0.000 0.240 4 H C -1.348 174.026 175.328 0.076 0.000 1.213 4 H CA 0.246 56.362 56.048 0.113 0.000 1.497 4 H CB -1.380 28.419 29.762 0.063 0.000 1.619 4 H HN 0.499 8.705 8.280 -0.124 0.000 0.508 5 H N 5.588 124.688 119.070 0.051 0.000 2.266 5 H HA -0.119 4.333 4.556 -0.174 0.000 0.309 5 H C -0.444 174.692 175.328 -0.320 0.000 1.054 5 H CA 1.813 57.809 56.048 -0.086 0.000 1.328 5 H CB 1.153 30.952 29.762 0.061 0.000 1.407 5 H HN -0.237 8.227 8.280 0.306 0.000 0.508 6 H N -2.595 116.685 119.070 0.350 0.000 3.096 6 H HA 0.416 5.138 4.556 0.277 0.000 0.335 6 H C -0.830 174.691 175.328 0.322 0.000 0.990 6 H CA -0.783 55.460 56.048 0.324 0.000 1.393 6 H CB 1.920 31.885 29.762 0.338 0.000 1.742 6 H HN -0.170 8.360 8.280 0.416 0.000 0.501 7 H N 7.739 126.979 119.070 0.284 0.000 2.290 7 H HA -0.286 4.348 4.556 0.131 0.000 0.306 7 H C 1.244 176.537 175.328 -0.059 0.000 1.049 7 H CA 3.179 59.310 56.048 0.138 0.000 1.288 7 H CB 0.746 30.582 29.762 0.123 0.000 1.406 7 H HN 0.533 9.085 8.280 0.454 0.000 0.515 8 H N -2.213 116.830 119.070 -0.044 0.000 1.455 8 H HA -0.353 4.192 4.556 -0.018 0.000 0.090 8 H C -0.469 174.651 175.328 -0.348 0.000 0.566 8 H CA 1.795 57.761 56.048 -0.137 0.000 1.901 8 H CB -1.243 28.502 29.762 -0.029 0.000 2.257 8 H HN 0.329 8.834 8.280 0.373 0.000 0.961 9 S N 0.113 115.422 115.700 -0.652 0.000 2.587 9 S HA 0.039 4.336 4.470 -0.289 0.000 0.269 9 S C -1.764 172.636 174.600 -0.332 0.000 1.154 9 S CA -0.203 57.804 58.200 -0.322 0.000 0.824 9 S CB 2.685 65.849 63.200 -0.060 0.000 1.118 9 S HN -0.220 7.103 8.310 -1.603 0.026 0.462 10 H N 0.999 119.963 119.070 -0.176 0.000 3.448 10 H HA 0.326 4.829 4.556 -0.088 0.000 0.311 10 H C -0.602 174.708 175.328 -0.030 0.000 1.666 10 H CA -0.762 55.232 56.048 -0.090 0.000 1.221 10 H CB 2.959 32.683 29.762 -0.064 0.000 1.749 10 H HN 0.131 8.421 8.280 0.017 0.000 0.659 11 M N 0.644 120.341 119.600 0.162 0.000 2.250 11 M HA 0.196 4.716 4.480 0.066 0.000 0.337 11 M C -1.593 174.776 176.300 0.115 0.000 1.161 11 M CA -1.048 54.319 55.300 0.112 0.000 1.088 11 M CB -0.925 31.753 32.600 0.130 0.000 1.639 11 M HN 0.064 8.496 8.290 0.237 0.000 0.447 12 P HA -0.184 4.208 4.420 -0.046 0.000 0.253 12 P C -0.458 176.980 177.300 0.229 0.000 1.159 12 P CA 0.364 63.475 63.100 0.017 0.000 0.779 12 P CB -0.354 31.207 31.700 -0.231 0.000 0.745 13 D N 4.371 124.888 120.400 0.195 0.000 2.363 13 D HA -0.073 4.739 4.640 0.287 0.000 0.240 13 D C 0.158 176.751 176.300 0.487 0.000 1.236 13 D CA 0.799 54.972 54.000 0.287 0.000 0.927 13 D CB 1.082 42.000 40.800 0.197 0.000 1.150 13 D HN 0.160 8.597 8.370 0.111 0.000 0.458 14 H N -0.276 119.012 119.070 0.363 0.000 2.572 14 H HA -0.125 4.709 4.556 0.464 0.000 0.278 14 H C -0.091 175.504 175.328 0.445 0.000 1.050 14 H CA 1.213 57.486 56.048 0.376 0.000 1.168 14 H CB -0.362 29.485 29.762 0.143 0.000 1.316 14 H HN 0.420 8.956 8.280 0.427 0.000 0.610 15 G N -2.417 106.640 108.800 0.428 0.000 3.441 15 G HA2 0.110 4.301 3.960 0.386 0.000 0.263 15 G HA3 0.110 4.214 3.960 0.240 0.000 0.263 15 G C -0.309 174.707 174.900 0.194 0.000 1.014 15 G CA -0.603 44.685 45.100 0.314 0.000 0.833 15 G HN -0.472 7.915 8.290 0.373 0.126 0.514 16 D N -0.005 120.462 120.400 0.112 0.000 2.501 16 D HA 0.170 4.792 4.640 -0.030 0.000 0.226 16 D C -0.518 175.614 176.300 -0.280 0.000 1.198 16 D CA 0.066 53.998 54.000 -0.114 0.000 0.830 16 D CB 0.660 41.328 40.800 -0.220 0.000 1.014 16 D HN -0.563 7.931 8.370 0.205 0.000 0.496 17 W N -0.081 121.212 121.300 -0.012 0.000 2.278 17 W HA 0.231 4.880 4.660 -0.017 0.000 0.317 17 W C 0.036 176.579 176.519 0.040 0.000 1.030 17 W CA -1.599 55.730 57.345 -0.026 0.000 1.334 17 W CB 0.396 29.773 29.460 -0.138 0.000 1.215 17 W HN -0.551 7.739 8.180 0.317 0.080 0.405 18 T N 4.104 118.778 114.554 0.200 0.000 2.978 18 T HA 0.049 4.494 4.350 0.159 0.000 0.278 18 T C -0.608 174.239 174.700 0.245 0.000 0.945 18 T CA 0.602 62.804 62.100 0.170 0.000 1.070 18 T CB -1.246 67.676 68.868 0.091 0.000 0.948 18 T HN 0.409 8.724 8.240 0.125 0.000 0.617 19 Y N 7.271 127.631 120.300 0.100 0.000 2.512 19 Y HA 0.111 4.698 4.550 0.062 0.000 0.348 19 Y C -0.226 175.709 175.900 0.058 0.000 0.990 19 Y CA -1.006 57.137 58.100 0.071 0.000 1.033 19 Y CB 3.140 41.637 38.460 0.061 0.000 1.259 19 Y HN -0.305 8.147 8.280 0.288 0.000 0.461 20 E N 5.128 124.934 120.200 -0.658 0.000 2.335 20 E HA -0.141 4.097 4.350 -0.187 0.000 0.191 20 E C -0.938 175.491 176.600 -0.285 0.000 1.150 20 E CA -0.319 55.839 56.400 -0.402 0.000 1.001 20 E CB -1.427 28.030 29.700 -0.404 0.000 1.127 20 E HN 0.407 8.025 8.360 -1.237 0.000 0.462 21 E N 0.697 120.848 120.200 -0.082 0.000 2.167 21 E HA -0.035 4.337 4.350 0.038 0.000 0.284 21 E C -0.510 176.152 176.600 0.102 0.000 1.016 21 E CA -0.651 55.808 56.400 0.098 0.000 0.817 21 E CB 0.492 30.383 29.700 0.318 0.000 1.080 21 E HN -0.520 7.738 8.360 0.030 0.119 0.397 22 Q N 5.898 125.744 119.800 0.077 0.000 2.247 22 Q HA -0.143 4.266 4.340 0.115 0.000 0.288 22 Q C -0.144 175.972 176.000 0.192 0.000 1.079 22 Q CA -0.142 55.732 55.803 0.119 0.000 0.932 22 Q CB 0.186 28.976 28.738 0.088 0.000 1.133 22 Q HN 0.308 8.604 8.270 0.044 0.000 0.377 23 F N 7.319 127.334 119.950 0.110 0.000 2.563 23 F HA -0.254 4.356 4.527 0.139 0.000 0.323 23 F C 0.362 176.312 175.800 0.250 0.000 1.297 23 F CA 0.667 58.751 58.000 0.140 0.000 1.026 23 F CB -0.600 38.443 39.000 0.072 0.000 1.410 23 F HN 0.486 8.982 8.300 0.326 0.000 0.656 24 K N 5.994 126.506 120.400 0.186 0.000 2.288 24 K HA -0.365 4.318 4.320 0.606 0.000 0.201 24 K C 1.108 177.866 176.600 0.264 0.000 1.048 24 K CA 2.497 58.965 56.287 0.303 0.000 0.956 24 K CB -0.129 32.430 32.500 0.098 0.000 0.746 24 K HN 0.222 8.466 8.250 0.022 0.019 0.461 25 Q N -0.699 119.113 119.800 0.020 0.000 2.152 25 Q HA -0.312 4.142 4.340 -0.002 -0.115 0.206 25 Q C 1.923 178.034 176.000 0.185 0.000 0.985 25 Q CA 2.703 58.522 55.803 0.027 0.000 0.863 25 Q CB -1.032 27.616 28.738 -0.150 0.000 0.904 25 Q HN 0.177 8.261 8.270 -0.248 0.037 0.422 26 L N -3.315 118.097 121.223 0.314 0.000 2.042 26 L HA -0.402 4.014 4.340 0.126 0.000 0.210 26 L C 2.278 179.105 176.870 -0.071 0.000 1.076 26 L CA 2.775 57.674 54.840 0.099 0.000 0.749 26 L CB -0.312 41.752 42.059 0.009 0.000 0.893 26 L HN -0.634 7.916 8.230 0.550 0.010 0.432 27 Y N -4.188 116.183 120.300 0.117 0.000 2.263 27 Y HA -0.366 4.185 4.550 0.002 0.000 0.292 27 Y C 2.248 178.147 175.900 -0.002 0.000 1.130 27 Y CA 2.805 60.928 58.100 0.039 0.000 1.179 27 Y CB -0.353 38.141 38.460 0.056 0.000 0.998 27 Y HN -0.687 7.638 8.280 0.234 0.096 0.532 28 E N -1.428 118.868 120.200 0.161 0.000 2.511 28 E HA -0.216 4.171 4.350 0.061 0.000 0.196 28 E C 1.387 178.003 176.600 0.025 0.000 1.066 28 E CA 1.810 58.252 56.400 0.070 0.000 0.871 28 E CB -0.666 29.062 29.700 0.046 0.000 0.863 28 E HN -0.321 8.073 8.360 0.206 0.090 0.520 29 L N -1.046 120.186 121.223 0.016 0.000 2.017 29 L HA -0.272 4.070 4.340 0.004 0.000 0.208 29 L C 1.417 178.265 176.870 -0.037 0.000 1.073 29 L CA 2.710 57.544 54.840 -0.009 0.000 0.745 29 L CB 0.169 42.219 42.059 -0.016 0.000 0.894 29 L HN -0.351 7.712 8.230 0.029 0.185 0.432 30 D N -3.916 116.440 120.400 -0.072 0.000 2.626 30 D HA 0.035 4.638 4.640 -0.062 0.000 0.274 30 D C 1.338 177.603 176.300 -0.058 0.000 1.045 30 D CA 0.251 54.199 54.000 -0.087 0.000 0.925 30 D CB 2.530 43.221 40.800 -0.181 0.000 1.260 30 D HN -0.615 7.708 8.370 -0.079 0.000 0.490 31 G N 0.679 109.453 108.800 -0.044 0.000 2.155 31 G HA2 -0.453 3.511 3.960 0.006 0.000 0.257 31 G HA3 -0.453 3.499 3.960 -0.013 0.000 0.257 31 G C -1.327 173.557 174.900 -0.027 0.000 0.983 31 G CA 0.543 45.633 45.100 -0.017 0.000 0.676 31 G HN -0.419 7.844 8.290 -0.044 0.000 0.528 32 D N 0.316 120.679 120.400 -0.061 0.000 2.210 32 D HA 0.327 4.949 4.640 -0.029 0.000 0.249 32 D C -0.510 175.767 176.300 -0.039 0.000 1.062 32 D CA -3.184 50.783 54.000 -0.054 0.000 0.891 32 D CB 1.731 42.483 40.800 -0.079 0.000 1.186 32 D HN -0.567 7.689 8.370 -0.099 0.055 0.432 33 P HA -0.353 4.081 4.420 0.024 0.000 0.217 33 P C 1.260 178.580 177.300 0.033 0.000 1.158 33 P CA 2.451 65.562 63.100 0.018 0.000 0.887 33 P CB 0.283 31.997 31.700 0.024 0.000 0.792 34 K N -3.169 117.251 120.400 0.034 0.000 2.147 34 K HA -0.306 4.099 4.320 0.142 0.000 0.205 34 K C 2.610 179.257 176.600 0.078 0.000 1.049 34 K CA 3.074 59.425 56.287 0.106 0.000 0.936 34 K CB -0.473 32.121 32.500 0.156 0.000 0.722 34 K HN -0.154 8.367 8.250 0.019 -0.259 0.446 35 R N -0.307 120.073 120.500 -0.200 0.000 2.070 35 R HA -0.282 3.312 4.340 -1.242 0.000 0.232 35 R C 2.000 178.233 176.300 -0.113 0.000 1.138 35 R CA 2.899 58.694 56.100 -0.509 0.000 0.936 35 R CB -0.526 29.484 30.300 -0.484 0.000 0.839 35 R HN -0.262 7.765 8.270 -0.162 0.146 0.429 36 K N -1.653 118.776 120.400 0.049 0.000 2.097 36 K HA -0.233 4.318 4.320 0.385 0.000 0.205 36 K C 2.319 179.024 176.600 0.175 0.000 1.050 36 K CA 3.034 59.473 56.287 0.253 0.000 0.938 36 K CB -1.069 31.597 32.500 0.276 0.000 0.718 36 K HN -0.693 7.570 8.250 0.023 0.000 0.442 37 E N 0.243 120.518 120.200 0.124 0.000 2.023 37 E HA -0.372 4.025 4.350 0.078 0.000 0.196 37 E C 2.185 178.826 176.600 0.068 0.000 1.003 37 E CA 2.797 59.258 56.400 0.101 0.000 0.809 37 E CB -0.277 29.491 29.700 0.112 0.000 0.755 37 E HN -0.598 7.827 8.360 0.109 0.000 0.449 38 F N 0.882 120.832 119.950 -0.000 0.000 2.069 38 F HA -0.345 4.076 4.527 -0.175 0.000 0.298 38 F C 1.662 177.262 175.800 -0.334 0.000 1.113 38 F CA 3.524 61.450 58.000 -0.123 0.000 1.214 38 F CB 0.145 39.171 39.000 0.043 0.000 0.978 38 F HN -0.562 7.943 8.300 0.342 0.000 0.474 39 L N -1.676 119.382 121.223 -0.276 0.000 1.989 39 L HA -0.594 3.122 4.340 -1.040 0.000 0.211 39 L C 1.854 178.068 176.870 -1.094 0.000 1.071 39 L CA 3.510 57.869 54.840 -0.803 0.000 0.749 39 L CB -0.760 40.931 42.059 -0.615 0.000 0.890 39 L HN -0.543 7.737 8.230 0.082 0.000 0.431 40 D N -0.990 119.197 120.400 -0.355 0.000 2.097 40 D HA -0.304 4.388 4.640 0.088 0.000 0.197 40 D C 2.034 178.242 176.300 -0.153 0.000 0.984 40 D CA 3.519 57.471 54.000 -0.079 0.000 0.826 40 D CB 0.150 41.025 40.800 0.124 0.000 0.973 40 D HN -0.183 8.118 8.370 -0.115 0.000 0.460 41 D N -0.288 119.986 120.400 -0.210 0.000 2.144 41 D HA -0.263 4.359 4.640 -0.029 0.000 0.199 41 D C 2.303 178.461 176.300 -0.237 0.000 0.984 41 D CA 3.240 57.148 54.000 -0.152 0.000 0.834 41 D CB 0.259 40.988 40.800 -0.119 0.000 0.955 41 D HN -0.216 8.030 8.370 -0.207 0.000 0.465 42 L N 0.243 121.070 121.223 -0.660 0.000 1.994 42 L HA -0.348 3.609 4.340 -0.637 0.000 0.208 42 L C 1.384 178.159 176.870 -0.159 0.000 1.071 42 L CA 3.419 57.832 54.840 -0.711 0.000 0.745 42 L CB -0.347 40.927 42.059 -1.309 0.000 0.892 42 L HN 0.012 7.711 8.230 -0.871 0.008 0.431 43 F N -2.384 117.496 119.950 -0.117 0.000 2.120 43 F HA -0.275 4.249 4.527 -0.005 0.000 0.300 43 F C 2.736 178.553 175.800 0.029 0.000 1.095 43 F CA 0.759 58.751 58.000 -0.013 0.000 1.249 43 F CB -1.571 37.442 39.000 0.022 0.000 0.995 43 F HN 0.024 7.896 8.300 -0.715 0.000 0.480 44 S N 0.016 115.845 115.700 0.214 0.000 2.356 44 S HA -0.374 4.177 4.470 0.136 0.000 0.223 44 S C 2.034 176.726 174.600 0.152 0.000 1.032 44 S CA 4.045 62.337 58.200 0.154 0.000 1.005 44 S CB -0.045 63.230 63.200 0.125 0.000 0.867 44 S HN -0.246 8.167 8.310 0.171 0.000 0.449 45 F N 3.314 123.285 119.950 0.035 0.000 2.069 45 F HA -0.370 4.185 4.527 0.048 0.000 0.298 45 F C 1.326 177.158 175.800 0.053 0.000 1.113 45 F CA 3.440 61.471 58.000 0.052 0.000 1.214 45 F CB 0.222 39.282 39.000 0.099 0.000 0.978 45 F HN -0.422 7.973 8.300 0.272 0.069 0.474 46 M N -3.560 116.096 119.600 0.092 0.000 2.229 46 M HA -0.437 3.955 4.480 -0.146 0.000 0.264 46 M C 1.914 178.181 176.300 -0.057 0.000 1.063 46 M CA 3.419 58.712 55.300 -0.010 0.000 1.114 46 M CB -0.551 32.127 32.600 0.130 0.000 1.387 46 M HN 0.308 8.756 8.290 0.265 0.000 0.420 47 Q N 0.761 120.561 119.800 -0.001 0.000 2.079 47 Q HA -0.282 4.050 4.340 -0.013 0.000 0.200 47 Q C 2.775 178.742 176.000 -0.055 0.000 0.974 47 Q CA 3.204 59.001 55.803 -0.010 0.000 0.840 47 Q CB -0.174 28.584 28.738 0.033 0.000 0.898 47 Q HN -0.226 8.061 8.270 0.060 0.019 0.430 48 K N 0.068 120.415 120.400 -0.087 0.000 2.103 48 K HA -0.282 4.002 4.320 -0.061 0.000 0.207 48 K C 1.832 178.349 176.600 -0.138 0.000 1.048 48 K CA 2.724 58.947 56.287 -0.106 0.000 0.930 48 K CB -0.016 32.408 32.500 -0.126 0.000 0.716 48 K HN -0.304 7.899 8.250 -0.078 0.000 0.444 49 R N -3.653 116.724 120.500 -0.206 0.000 2.356 49 R HA 0.116 4.371 4.340 -0.141 0.000 0.234 49 R C 0.313 176.547 176.300 -0.110 0.000 0.929 49 R CA -0.468 55.527 56.100 -0.175 0.000 1.084 49 R CB -0.785 29.365 30.300 -0.249 0.000 1.105 49 R HN -0.633 7.462 8.270 -0.269 0.013 0.515 50 G N 1.915 110.662 108.800 -0.088 0.000 2.289 50 G HA2 -0.388 3.542 3.960 -0.052 0.000 0.280 50 G HA3 -0.388 3.538 3.960 -0.057 0.000 0.280 50 G C -0.839 174.022 174.900 -0.065 0.000 1.089 50 G CA 0.183 45.245 45.100 -0.063 0.000 0.939 50 G HN -0.272 7.754 8.290 -0.091 0.209 0.499 51 T N 0.141 114.655 114.554 -0.067 0.000 3.588 51 T HA 0.204 4.503 4.350 -0.084 0.000 0.253 51 T C -2.774 171.895 174.700 -0.051 0.000 0.887 51 T CA -2.769 59.284 62.100 -0.078 0.000 1.582 51 T CB 0.467 69.277 68.868 -0.097 0.000 0.810 51 T HN -0.135 8.066 8.240 -0.065 0.000 0.598 52 P HA 0.248 4.711 4.420 0.071 0.000 0.317 52 P C -1.383 175.960 177.300 0.071 0.000 1.307 52 P CA -1.474 61.644 63.100 0.031 0.000 0.749 52 P CB 1.154 32.862 31.700 0.013 0.000 1.377 53 V N -0.345 119.608 119.914 0.065 0.000 2.348 53 V HA 0.033 4.424 4.120 0.453 0.000 0.270 53 V C 0.032 176.148 176.094 0.035 0.000 1.037 53 V CA -0.196 62.175 62.300 0.118 0.000 0.872 53 V CB 0.098 31.821 31.823 -0.166 0.000 1.002 53 V HN 0.058 8.241 8.190 -0.011 0.000 0.464 54 N N 8.550 127.321 118.700 0.117 0.000 2.176 54 N HA 0.047 4.804 4.740 0.030 0.000 0.187 54 N C -0.505 175.034 175.510 0.048 0.000 1.043 54 N CA 1.379 54.467 53.050 0.063 0.000 0.851 54 N CB 0.579 39.108 38.487 0.070 0.000 1.018 54 N HN 0.353 8.879 8.380 0.243 0.000 0.436 55 R N -0.351 120.184 120.500 0.058 0.000 2.626 55 R HA 0.202 4.542 4.340 -0.001 0.000 0.274 55 R C -1.981 174.256 176.300 -0.105 0.000 1.031 55 R CA -0.876 55.230 56.100 0.010 0.000 0.898 55 R CB 1.256 31.598 30.300 0.070 0.000 1.222 55 R HN -0.367 7.975 8.270 0.121 0.000 0.455 56 I N 1.989 122.411 120.570 -0.247 0.000 2.395 56 I HA 0.201 4.046 4.170 -0.542 0.000 0.289 56 I C -1.515 174.479 176.117 -0.206 0.000 1.023 56 I CA -2.593 58.458 61.300 -0.415 0.000 1.350 56 I CB 0.601 38.160 38.000 -0.735 0.000 1.409 56 I HN 0.243 8.327 8.210 -0.211 0.000 0.507 57 P HA 0.080 4.505 4.420 0.008 0.000 0.268 57 P C -2.223 175.073 177.300 -0.007 0.000 1.205 57 P CA -0.199 62.876 63.100 -0.042 0.000 0.771 57 P CB 0.480 32.164 31.700 -0.026 0.000 0.858 58 I N 0.862 121.466 120.570 0.058 0.000 2.460 58 I HA 0.355 4.679 4.170 0.082 -0.105 0.298 58 I C -0.389 175.778 176.117 0.083 0.000 0.989 58 I CA -2.412 58.943 61.300 0.092 0.000 1.173 58 I CB 2.005 40.095 38.000 0.150 0.000 1.338 58 I HN -0.088 8.164 8.210 0.070 0.000 0.456 59 M N 5.746 125.390 119.600 0.074 0.000 2.213 59 M HA 0.313 4.835 4.480 0.071 0.000 0.286 59 M C -1.067 175.266 176.300 0.055 0.000 1.008 59 M CA -1.519 53.817 55.300 0.061 0.000 0.937 59 M CB 3.399 36.025 32.600 0.043 0.000 1.600 59 M HN 0.743 9.079 8.290 0.076 0.000 0.450 60 A N 6.557 129.405 122.820 0.045 0.000 2.822 60 A HA -0.366 3.954 4.320 -0.000 0.000 0.287 60 A C -0.131 177.474 177.584 0.035 0.000 1.479 60 A CA 1.409 53.460 52.037 0.023 0.000 0.779 60 A CB -1.691 17.321 19.000 0.020 0.000 1.022 60 A HN 0.614 8.796 8.150 0.053 0.000 0.532 61 K N -9.101 111.335 120.400 0.061 0.000 3.529 61 K HA -0.485 4.049 4.320 0.126 -0.139 0.313 61 K C -1.185 175.470 176.600 0.091 0.000 1.316 61 K CA 1.329 57.670 56.287 0.089 0.000 0.988 61 K CB -2.292 30.249 32.500 0.068 0.000 1.252 61 K HN 0.363 8.725 8.250 0.068 -0.072 0.438 62 Q N -3.486 116.360 119.800 0.077 0.000 2.297 62 Q HA 0.184 4.562 4.340 0.064 0.000 0.268 62 Q C -1.158 174.903 176.000 0.102 0.000 1.045 62 Q CA -1.647 54.200 55.803 0.074 0.000 0.861 62 Q CB 2.812 31.581 28.738 0.051 0.000 1.344 62 Q HN -0.541 7.576 8.270 0.068 0.194 0.452 63 V N 1.697 121.688 119.914 0.128 0.000 2.740 63 V HA -0.200 3.998 4.120 0.130 0.000 0.303 63 V C -0.770 175.363 176.094 0.065 0.000 1.054 63 V CA -0.094 62.286 62.300 0.133 0.000 1.106 63 V CB 1.036 33.011 31.823 0.253 0.000 0.957 63 V HN 0.319 8.581 8.190 0.120 0.000 0.486 64 L N 8.623 129.855 121.223 0.014 0.000 2.536 64 L HA 0.028 4.397 4.340 0.048 0.000 0.282 64 L C -1.527 175.358 176.870 0.025 0.000 1.147 64 L CA -0.569 54.283 54.840 0.019 0.000 0.936 64 L CB -0.297 41.760 42.059 -0.004 0.000 1.279 64 L HN 0.072 8.292 8.230 -0.016 0.000 0.461 65 D N 7.518 127.960 120.400 0.070 0.000 2.389 65 D HA -0.178 4.517 4.640 0.092 0.000 0.278 65 D C 1.064 177.448 176.300 0.139 0.000 1.398 65 D CA 1.477 55.538 54.000 0.102 0.000 1.090 65 D CB -0.814 40.055 40.800 0.115 0.000 1.108 65 D HN -0.188 8.227 8.370 0.075 0.000 0.532 66 L N 2.941 124.238 121.223 0.123 0.000 2.013 66 L HA -0.449 3.998 4.340 0.180 0.000 0.212 66 L C 1.725 178.749 176.870 0.257 0.000 1.073 66 L CA 3.324 58.270 54.840 0.175 0.000 0.753 66 L CB -0.284 41.857 42.059 0.137 0.000 0.890 66 L HN -0.144 8.126 8.230 0.066 0.000 0.432 67 F N -0.211 119.800 119.950 0.102 0.000 2.069 67 F HA -0.355 4.175 4.527 0.004 0.000 0.298 67 F C 1.359 177.154 175.800 -0.009 0.000 1.113 67 F CA 3.986 61.998 58.000 0.019 0.000 1.214 67 F CB -0.514 38.473 39.000 -0.022 0.000 0.978 67 F HN -0.320 8.180 8.300 0.333 0.000 0.474 68 M N -2.956 116.805 119.600 0.268 0.000 2.132 68 M HA -0.259 4.311 4.480 0.150 0.000 0.263 68 M C 2.316 178.661 176.300 0.075 0.000 1.065 68 M CA 2.099 57.494 55.300 0.157 0.000 1.122 68 M CB -1.551 31.144 32.600 0.158 0.000 1.365 68 M HN -0.333 8.150 8.290 0.320 0.000 0.411 69 L N 0.780 122.085 121.223 0.137 0.000 1.990 69 L HA -0.384 4.019 4.340 0.105 0.000 0.213 69 L C 1.284 178.264 176.870 0.184 0.000 1.072 69 L CA 3.549 58.490 54.840 0.168 0.000 0.755 69 L CB -0.671 41.555 42.059 0.278 0.000 0.889 69 L HN 0.457 8.787 8.230 0.167 0.000 0.432 70 Y N -1.070 119.307 120.300 0.128 0.000 2.165 70 Y HA -0.517 4.336 4.550 0.506 0.000 0.286 70 Y C 2.034 177.867 175.900 -0.113 0.000 1.155 70 Y CA 3.840 62.016 58.100 0.127 0.000 1.164 70 Y CB -0.049 38.394 38.460 -0.029 0.000 0.978 70 Y HN -0.291 8.189 8.280 0.333 0.000 0.513 71 V N 0.313 120.126 119.914 -0.169 0.000 2.255 71 V HA -0.561 3.383 4.120 -0.294 0.000 0.247 71 V C 2.059 178.032 176.094 -0.201 0.000 1.051 71 V CA 4.323 66.475 62.300 -0.246 0.000 1.018 71 V CB -0.068 31.618 31.823 -0.227 0.000 0.641 71 V HN -0.297 7.799 8.190 -0.156 0.000 0.445 72 L N -2.030 119.105 121.223 -0.147 0.000 2.083 72 L HA -0.290 4.118 4.340 -0.139 -0.151 0.209 72 L C 2.828 179.554 176.870 -0.239 0.000 1.083 72 L CA 2.975 57.722 54.840 -0.156 0.000 0.752 72 L CB -1.509 40.485 42.059 -0.109 0.000 0.899 72 L HN -0.292 7.876 8.230 -0.102 0.000 0.433 73 V N -1.680 118.053 119.914 -0.303 0.000 2.323 73 V HA -0.419 3.414 4.120 -0.478 0.000 0.244 73 V C 2.368 178.253 176.094 -0.349 0.000 1.041 73 V CA 4.198 66.241 62.300 -0.428 0.000 1.025 73 V CB -0.950 30.474 31.823 -0.665 0.000 0.656 73 V HN 0.093 8.134 8.190 -0.247 0.000 0.451 74 T N -0.655 113.677 114.554 -0.369 0.000 2.821 74 T HA -0.264 3.909 4.350 -0.295 0.000 0.267 74 T C 2.507 177.065 174.700 -0.237 0.000 1.046 74 T CA 4.469 66.361 62.100 -0.346 0.000 1.139 74 T CB -0.334 68.226 68.868 -0.512 0.000 0.871 74 T HN 0.054 8.045 8.240 -0.417 0.000 0.454 75 E N 0.489 120.559 120.200 -0.216 0.000 2.268 75 E HA -0.174 4.094 4.350 -0.137 0.000 0.195 75 E C 1.367 177.878 176.600 -0.149 0.000 0.995 75 E CA 2.409 58.715 56.400 -0.157 0.000 0.836 75 E CB -0.791 28.828 29.700 -0.135 0.000 0.763 75 E HN -0.365 7.851 8.360 -0.239 0.000 0.491 76 K N -4.041 116.248 120.400 -0.184 0.000 2.400 76 K HA -0.001 4.231 4.320 -0.148 0.000 0.194 76 K C 0.431 176.934 176.600 -0.162 0.000 1.033 76 K CA -0.696 55.483 56.287 -0.180 0.000 1.021 76 K CB 0.065 32.422 32.500 -0.238 0.000 0.808 76 K HN -0.611 7.369 8.250 -0.219 0.138 0.505 77 G N -2.854 105.851 108.800 -0.159 0.000 2.318 77 G HA2 -0.143 3.753 3.960 -0.106 0.000 0.172 77 G HA3 -0.143 3.753 3.960 -0.106 0.000 0.172 77 G C -0.796 174.036 174.900 -0.114 0.000 1.002 77 G CA -0.372 44.655 45.100 -0.121 0.000 0.697 77 G HN -0.437 7.563 8.290 -0.179 0.183 0.483 78 G N -1.949 106.761 108.800 -0.149 0.000 2.497 78 G HA2 -0.271 3.628 3.960 -0.102 0.000 0.686 78 G HA3 -0.271 3.743 3.960 -0.044 -0.080 0.686 78 G C -0.791 174.071 174.900 -0.063 0.000 1.288 78 G CA -0.518 44.528 45.100 -0.089 0.000 0.899 78 G HN -0.461 7.708 8.290 -0.201 0.000 0.608 79 L N 0.530 121.828 121.223 0.126 0.000 1.963 79 L HA -0.271 4.038 4.340 -0.051 0.000 0.220 79 L C 1.191 178.143 176.870 0.136 0.000 1.076 79 L CA 3.196 58.155 54.840 0.198 0.000 0.772 79 L CB 0.147 42.591 42.059 0.642 0.000 0.892 79 L HN -0.105 8.744 8.230 0.255 -0.466 0.435 80 V N -2.168 117.861 119.914 0.192 0.000 2.332 80 V HA -0.580 3.638 4.120 0.163 0.000 0.248 80 V C 1.791 177.916 176.094 0.053 0.000 1.055 80 V CA 4.374 66.758 62.300 0.139 0.000 1.038 80 V CB -0.438 31.474 31.823 0.148 0.000 0.651 80 V HN -0.811 7.538 8.190 0.266 0.000 0.450 81 E N 0.139 120.339 120.200 0.000 0.000 2.038 81 E HA -0.349 3.984 4.350 -0.029 0.000 0.195 81 E C 2.253 178.783 176.600 -0.118 0.000 1.000 81 E CA 2.894 59.261 56.400 -0.054 0.000 0.803 81 E CB -0.574 29.079 29.700 -0.079 0.000 0.750 81 E HN -0.414 7.955 8.360 0.015 0.000 0.448 82 V N -0.901 118.876 119.914 -0.228 0.000 2.392 82 V HA -0.551 3.319 4.120 -0.416 0.000 0.249 82 V C 2.068 177.968 176.094 -0.323 0.000 1.059 82 V CA 4.362 66.389 62.300 -0.455 0.000 1.051 82 V CB -0.095 31.190 31.823 -0.896 0.000 0.658 82 V HN -0.222 7.838 8.190 -0.216 0.000 0.455 83 I N -1.844 118.712 120.570 -0.023 0.000 2.226 83 I HA -0.445 4.040 4.170 0.525 0.000 0.245 83 I C 1.727 177.920 176.117 0.127 0.000 1.100 83 I CA 3.407 64.854 61.300 0.245 0.000 1.374 83 I CB -0.159 38.008 38.000 0.279 0.000 1.057 83 I HN -0.041 8.087 8.210 -0.016 0.072 0.413 84 N N -1.986 116.746 118.700 0.052 0.000 2.396 84 N HA -0.185 4.587 4.740 0.054 0.000 0.180 84 N C 1.416 176.932 175.510 0.010 0.000 1.028 84 N CA 2.023 55.094 53.050 0.034 0.000 0.893 84 N CB 0.092 38.590 38.487 0.019 0.000 0.967 84 N HN -0.010 8.305 8.380 0.031 0.084 0.440 85 K N -2.220 118.163 120.400 -0.028 0.000 2.361 85 K HA 0.061 4.366 4.320 -0.025 0.000 0.196 85 K C -0.300 176.293 176.600 -0.012 0.000 1.039 85 K CA -0.326 55.936 56.287 -0.042 0.000 1.001 85 K CB 0.394 32.835 32.500 -0.098 0.000 0.795 85 K HN -0.226 7.865 8.250 -0.059 0.124 0.495 86 K N -6.364 114.056 120.400 0.033 0.000 3.274 86 K HA -0.388 4.103 4.320 0.286 0.000 0.305 86 K C 0.234 176.898 176.600 0.107 0.000 1.225 86 K CA 0.900 57.270 56.287 0.140 0.000 0.904 86 K CB -2.981 29.586 32.500 0.111 0.000 1.227 86 K HN -0.238 7.862 8.250 0.034 0.170 0.453 87 L N -5.076 116.115 121.223 -0.054 0.000 2.672 87 L HA 0.274 4.614 4.340 0.001 0.000 0.236 87 L C 0.708 177.532 176.870 -0.077 0.000 1.186 87 L CA -0.186 54.614 54.840 -0.068 0.000 0.977 87 L CB -1.186 40.802 42.059 -0.118 0.000 1.203 87 L HN -1.070 7.032 8.230 -0.144 0.042 0.448 88 W N 0.348 121.629 121.300 -0.032 0.000 2.359 88 W HA -0.428 4.197 4.660 -0.059 0.000 0.275 88 W C 0.936 177.437 176.519 -0.030 0.000 1.217 88 W CA 3.680 61.001 57.345 -0.039 0.000 1.196 88 W CB -1.010 28.433 29.460 -0.028 0.000 1.129 88 W HN 0.129 8.327 8.180 0.218 0.112 0.566 89 R N -1.723 118.878 120.500 0.168 0.000 2.117 89 R HA -0.401 4.004 4.340 0.107 0.000 0.243 89 R C 2.333 178.666 176.300 0.055 0.000 1.143 89 R CA 2.849 59.008 56.100 0.097 0.000 0.968 89 R CB -1.176 29.164 30.300 0.067 0.000 0.863 89 R HN -0.171 8.157 8.270 0.166 0.041 0.444 90 E N -0.557 119.652 120.200 0.015 0.000 2.107 90 E HA -0.188 4.158 4.350 -0.007 0.000 0.191 90 E C 2.415 179.005 176.600 -0.017 0.000 0.982 90 E CA 2.276 58.664 56.400 -0.019 0.000 0.809 90 E CB -0.612 29.050 29.700 -0.064 0.000 0.756 90 E HN 0.069 8.310 8.360 0.002 0.121 0.459 91 I N -0.905 119.657 120.570 -0.013 0.000 2.202 91 I HA -0.386 3.757 4.170 -0.046 0.000 0.242 91 I C 1.990 178.153 176.117 0.075 0.000 1.091 91 I CA 2.280 63.586 61.300 0.009 0.000 1.368 91 I CB -1.392 36.630 38.000 0.036 0.000 1.058 91 I HN -0.737 7.362 8.210 -0.015 0.102 0.410 92 T N -1.329 113.294 114.554 0.114 0.000 2.652 92 T HA -0.498 3.909 4.350 0.095 0.000 0.267 92 T C 2.033 176.767 174.700 0.056 0.000 1.039 92 T CA 4.083 66.236 62.100 0.090 0.000 1.153 92 T CB -0.202 68.716 68.868 0.084 0.000 0.863 92 T HN 0.167 8.496 8.240 0.148 0.000 0.428 93 K N 3.241 123.668 120.400 0.044 0.000 2.103 93 K HA -0.208 4.256 4.320 0.030 -0.125 0.207 93 K C 3.158 179.772 176.600 0.023 0.000 1.048 93 K CA 2.426 58.731 56.287 0.029 0.000 0.930 93 K CB -0.590 31.923 32.500 0.022 0.000 0.716 93 K HN -0.562 7.717 8.250 0.049 0.000 0.444 94 G N -2.045 106.766 108.800 0.018 0.000 2.470 94 G HA2 -0.172 3.793 3.960 0.008 0.000 0.220 94 G HA3 -0.172 3.790 3.960 0.002 0.000 0.220 94 G C 0.382 175.299 174.900 0.028 0.000 1.121 94 G CA 1.743 46.851 45.100 0.013 0.000 0.766 94 G HN -0.048 8.242 8.290 0.018 0.011 0.553 95 L N -1.521 119.726 121.223 0.040 0.000 2.700 95 L HA 0.237 4.608 4.340 0.052 0.000 0.234 95 L C -0.314 176.581 176.870 0.042 0.000 1.156 95 L CA -1.019 53.851 54.840 0.050 0.000 0.946 95 L CB -0.168 41.929 42.059 0.064 0.000 1.216 95 L HN -0.724 7.375 8.230 0.042 0.156 0.493 96 N N -2.359 116.361 118.700 0.033 0.000 2.741 96 N HA -0.334 4.477 4.740 0.023 -0.057 0.251 96 N C -0.957 174.570 175.510 0.029 0.000 1.112 96 N CA 1.340 54.406 53.050 0.027 0.000 0.750 96 N CB -0.347 38.154 38.487 0.024 0.000 1.119 96 N HN -0.244 7.951 8.380 0.031 0.204 0.561 97 L N -0.596 120.648 121.223 0.035 0.000 2.350 97 L HA 0.427 4.785 4.340 0.031 0.000 0.275 97 L C -1.955 174.934 176.870 0.032 0.000 1.099 97 L CA -2.480 52.381 54.840 0.035 0.000 0.808 97 L CB -0.020 42.065 42.059 0.042 0.000 1.149 97 L HN -0.203 8.003 8.230 0.039 0.047 0.442 98 P HA 0.112 4.549 4.420 0.028 0.000 0.281 98 P C -0.201 177.121 177.300 0.036 0.000 1.286 98 P CA -0.489 62.628 63.100 0.029 0.000 0.772 98 P CB 0.477 32.192 31.700 0.024 0.000 0.862 99 T N 3.844 118.423 114.554 0.043 0.000 3.098 99 T HA -0.267 4.109 4.350 0.043 0.000 0.266 99 T C 0.970 175.707 174.700 0.062 0.000 1.145 99 T CA 0.894 63.023 62.100 0.049 0.000 1.092 99 T CB -0.350 68.550 68.868 0.054 0.000 0.908 99 T HN 0.497 8.761 8.240 0.040 0.000 0.526 100 S N -1.150 114.599 115.700 0.081 0.000 2.447 100 S HA -0.086 4.514 4.470 0.217 0.000 0.233 100 S C 0.069 174.768 174.600 0.164 0.000 1.006 100 S CA 0.299 58.594 58.200 0.158 0.000 0.957 100 S CB -0.139 63.134 63.200 0.122 0.000 0.773 100 S HN -0.428 7.840 8.310 0.063 0.080 0.507 101 I N 2.359 122.962 120.570 0.055 0.000 2.752 101 I HA -0.243 3.958 4.170 0.051 0.000 0.289 101 I C 1.360 177.387 176.117 -0.150 0.000 1.197 101 I CA 1.276 62.572 61.300 -0.006 0.000 1.432 101 I CB 0.124 38.105 38.000 -0.032 0.000 1.359 101 I HN -0.580 7.618 8.210 0.044 0.038 0.571 102 T N 6.855 121.284 114.554 -0.208 0.000 2.529 102 T HA -0.265 3.544 4.350 -0.902 0.000 0.261 102 T C 0.856 175.384 174.700 -0.287 0.000 1.110 102 T CA 3.719 65.575 62.100 -0.407 0.000 1.192 102 T CB -0.064 68.695 68.868 -0.181 0.000 0.864 102 T HN 0.273 8.474 8.240 -0.066 0.000 0.407 103 S N -0.052 115.519 115.700 -0.215 0.000 2.573 103 S HA 0.148 4.547 4.470 -0.118 0.000 0.244 103 S C 0.144 174.673 174.600 -0.118 0.000 0.984 103 S CA -1.127 56.995 58.200 -0.131 0.000 1.001 103 S CB -0.726 62.437 63.200 -0.062 0.000 0.788 103 S HN -0.059 8.098 8.310 -0.255 0.000 0.456 104 A N 3.316 126.052 122.820 -0.141 0.000 1.873 104 A HA -0.367 3.878 4.320 -0.124 0.000 0.218 104 A C 0.926 178.411 177.584 -0.166 0.000 1.193 104 A CA 3.424 55.390 52.037 -0.118 0.000 0.629 104 A CB -0.609 18.352 19.000 -0.065 0.000 0.826 104 A HN -0.583 7.389 8.150 -0.154 0.085 0.447 105 A N -2.558 120.162 122.820 -0.168 0.000 1.917 105 A HA -0.328 3.755 4.320 -0.394 0.000 0.219 105 A C 1.627 178.810 177.584 -0.669 0.000 1.182 105 A CA 2.838 54.643 52.037 -0.386 0.000 0.633 105 A CB -0.892 18.002 19.000 -0.175 0.000 0.819 105 A HN 0.384 8.471 8.150 -0.104 0.000 0.448 106 F N -1.808 117.867 119.950 -0.459 0.000 2.234 106 F HA -0.272 3.987 4.527 -0.447 0.000 0.296 106 F C 1.504 177.108 175.800 -0.326 0.000 1.089 106 F CA 2.551 60.323 58.000 -0.380 0.000 1.343 106 F CB 0.073 38.938 39.000 -0.224 0.000 1.040 106 F HN -0.792 7.456 8.300 -0.067 0.012 0.498 107 T N 3.771 118.158 114.554 -0.279 0.000 2.737 107 T HA -0.454 3.713 4.350 -0.306 0.000 0.265 107 T C 1.862 176.389 174.700 -0.289 0.000 1.038 107 T CA 5.843 67.784 62.100 -0.266 0.000 1.144 107 T CB 0.015 68.805 68.868 -0.131 0.000 0.866 107 T HN 0.372 8.527 8.240 -0.142 0.000 0.434 108 L N 0.065 121.098 121.223 -0.317 0.000 2.046 108 L HA -0.407 3.895 4.340 -0.063 0.000 0.208 108 L C 1.583 178.245 176.870 -0.347 0.000 1.077 108 L CA 3.293 57.987 54.840 -0.244 0.000 0.747 108 L CB -0.670 41.279 42.059 -0.182 0.000 0.896 108 L HN 0.265 8.301 8.230 -0.324 0.000 0.432 109 R N -1.321 118.666 120.500 -0.856 0.000 2.105 109 R HA -0.386 3.742 4.340 -0.353 0.000 0.239 109 R C 2.504 178.654 176.300 -0.251 0.000 1.135 109 R CA 3.719 59.447 56.100 -0.621 0.000 0.967 109 R CB -0.239 29.603 30.300 -0.764 0.000 0.861 109 R HN -0.382 7.229 8.270 -1.098 0.000 0.442 110 T N 1.617 115.931 114.554 -0.400 0.000 2.698 110 T HA -0.279 3.904 4.350 -0.278 0.000 0.260 110 T C 1.881 176.543 174.700 -0.063 0.000 1.044 110 T CA 4.660 66.582 62.100 -0.297 0.000 1.149 110 T CB -0.273 68.333 68.868 -0.435 0.000 0.864 110 T HN -0.223 7.575 8.240 -0.554 0.109 0.419 111 Q N 1.189 120.991 119.800 0.003 0.000 2.084 111 Q HA -0.302 4.178 4.340 0.233 0.000 0.202 111 Q C 2.223 178.409 176.000 0.309 0.000 0.978 111 Q CA 2.841 58.754 55.803 0.183 0.000 0.844 111 Q CB -0.472 28.345 28.738 0.133 0.000 0.898 111 Q HN -0.011 8.210 8.270 -0.081 0.000 0.426 112 Y N 1.519 121.917 120.300 0.163 0.000 2.097 112 Y HA -0.467 4.255 4.550 0.286 0.000 0.282 112 Y C 2.053 178.105 175.900 0.254 0.000 1.152 112 Y CA 3.559 61.810 58.100 0.252 0.000 1.136 112 Y CB -0.046 38.599 38.460 0.307 0.000 0.975 112 Y HN 0.201 8.667 8.280 0.311 0.000 0.498 113 M N -1.427 118.340 119.600 0.278 0.000 2.144 113 M HA -0.456 4.097 4.480 0.122 0.000 0.260 113 M C 1.366 177.661 176.300 -0.008 0.000 1.067 113 M CA 3.446 58.797 55.300 0.086 0.000 1.095 113 M CB 0.018 32.608 32.600 -0.017 0.000 1.365 113 M HN -0.614 7.874 8.290 0.329 0.000 0.406 114 K N -3.133 117.259 120.400 -0.013 0.000 2.007 114 K HA -0.268 3.951 4.320 -0.169 0.000 0.206 114 K C 2.336 178.801 176.600 -0.225 0.000 1.047 114 K CA 3.129 59.316 56.287 -0.167 0.000 0.937 114 K CB 0.609 32.948 32.500 -0.268 0.000 0.718 114 K HN -0.495 7.677 8.250 0.052 0.109 0.438 115 Y N -4.948 115.358 120.300 0.010 0.000 2.314 115 Y HA -0.098 4.473 4.550 0.035 0.000 0.294 115 Y C 1.320 177.218 175.900 -0.003 0.000 1.139 115 Y CA 1.518 59.630 58.100 0.020 0.000 1.162 115 Y CB 1.417 39.895 38.460 0.031 0.000 1.121 115 Y HN -0.377 8.061 8.280 0.263 0.000 0.529 116 L N -1.580 119.670 121.223 0.046 0.000 2.353 116 L HA 0.012 4.352 4.340 0.000 0.000 0.269 116 L C -1.613 175.059 176.870 -0.330 0.000 1.085 116 L CA -0.288 54.447 54.840 -0.176 0.000 0.938 116 L CB -1.122 40.741 42.059 -0.327 0.000 1.312 116 L HN -0.139 8.042 8.230 0.062 0.086 0.429 117 Y N 3.191 123.446 120.300 -0.075 0.000 3.215 117 Y HA 0.337 4.910 4.550 0.038 0.000 0.206 117 Y C -1.831 174.175 175.900 0.176 0.000 1.054 117 Y CA 3.081 61.202 58.100 0.035 0.000 1.550 117 Y CB -0.247 38.231 38.460 0.031 0.000 1.434 117 Y HN -0.491 7.895 8.280 0.176 0.000 0.391 118 P HA -0.321 4.213 4.420 0.190 0.000 0.220 118 P C 0.276 177.755 177.300 0.298 0.000 1.144 118 P CA 2.836 66.110 63.100 0.291 0.000 0.800 118 P CB -0.381 31.547 31.700 0.380 0.000 0.772 119 Y N -1.141 119.225 120.300 0.111 0.000 2.220 119 Y HA -0.370 3.931 4.550 -0.414 0.000 0.291 119 Y C 1.094 176.989 175.900 -0.009 0.000 1.129 119 Y CA 3.658 61.686 58.100 -0.119 0.000 1.161 119 Y CB 0.217 38.547 38.460 -0.216 0.000 0.997 119 Y HN 0.021 8.470 8.280 0.364 0.049 0.522 120 E N -0.029 120.307 120.200 0.227 0.000 2.106 120 E HA -0.333 4.132 4.350 0.192 0.000 0.192 120 E C 2.167 178.703 176.600 -0.106 0.000 0.984 120 E CA 2.569 59.025 56.400 0.095 0.000 0.806 120 E CB -0.876 28.842 29.700 0.030 0.000 0.750 120 E HN -0.298 8.241 8.360 0.297 0.000 0.458 121 C N -0.702 118.475 119.300 -0.205 0.000 2.467 121 C HA -0.264 4.101 4.460 -0.157 0.000 0.279 121 C C 1.955 176.885 174.990 -0.099 0.000 1.347 121 C CA 4.343 63.254 59.018 -0.180 0.000 1.748 121 C CB 0.087 27.683 27.740 -0.239 0.000 1.977 121 C HN -0.342 7.734 8.230 -0.258 0.000 0.501 122 E N 0.521 120.660 120.200 -0.101 0.000 2.033 122 E HA -0.175 4.155 4.350 -0.033 0.000 0.189 122 E C 1.604 178.086 176.600 -0.197 0.000 0.979 122 E CA 2.483 58.822 56.400 -0.101 0.000 0.802 122 E CB -0.017 29.653 29.700 -0.050 0.000 0.763 122 E HN -0.471 7.827 8.360 -0.103 0.000 0.449 123 K N -2.685 117.512 120.400 -0.337 0.000 2.116 123 K HA -0.100 4.043 4.320 -0.295 0.000 0.203 123 K C 1.819 178.320 176.600 -0.164 0.000 1.052 123 K CA 1.689 57.783 56.287 -0.323 0.000 0.952 123 K CB 0.557 32.749 32.500 -0.513 0.000 0.729 123 K HN -0.209 7.791 8.250 -0.417 0.000 0.446 124 R N -4.936 115.490 120.500 -0.123 0.000 2.225 124 R HA 0.193 4.491 4.340 -0.070 0.000 0.194 124 R C 1.039 177.298 176.300 -0.068 0.000 0.949 124 R CA -0.731 55.323 56.100 -0.077 0.000 1.088 124 R CB 1.247 31.512 30.300 -0.058 0.000 1.106 124 R HN -0.625 7.562 8.270 -0.137 0.000 0.566 125 G N -0.129 108.625 108.800 -0.077 0.000 2.182 125 G HA2 -0.291 3.792 3.960 -0.062 0.000 0.248 125 G HA3 -0.291 3.642 3.960 -0.045 0.000 0.248 125 G C 0.010 174.880 174.900 -0.051 0.000 1.042 125 G CA 0.669 45.733 45.100 -0.059 0.000 0.775 125 G HN 0.104 8.166 8.290 -0.095 0.172 0.501 126 L N -1.607 119.575 121.223 -0.068 0.000 1.988 126 L HA -0.250 4.064 4.340 -0.044 0.000 0.207 126 L C -0.036 176.821 176.870 -0.022 0.000 1.071 126 L CA 2.171 56.979 54.840 -0.052 0.000 0.744 126 L CB 0.151 42.169 42.059 -0.069 0.000 0.893 126 L HN -0.570 7.607 8.230 -0.087 0.000 0.433 127 S N -5.058 110.626 115.700 -0.026 0.000 2.536 127 S HA 0.137 4.807 4.470 0.079 -0.153 0.298 127 S C -1.590 173.082 174.600 0.120 0.000 1.083 127 S CA -0.898 57.349 58.200 0.078 0.000 0.995 127 S CB 2.978 66.306 63.200 0.214 0.000 1.058 127 S HN -0.702 7.615 8.310 -0.102 -0.068 0.488 128 N N 3.086 121.890 118.700 0.173 0.000 2.417 128 N HA 0.485 5.338 4.740 0.189 0.000 0.300 128 N C -0.922 174.737 175.510 0.249 0.000 1.102 128 N CA -2.321 50.842 53.050 0.189 0.000 0.886 128 N CB 1.192 39.742 38.487 0.106 0.000 1.203 128 N HN 0.401 9.180 8.380 0.146 -0.312 0.496 129 P HA -0.184 4.274 4.420 0.064 0.000 0.221 129 P C 0.195 177.537 177.300 0.070 0.000 1.145 129 P CA 2.422 65.597 63.100 0.125 0.000 0.795 129 P CB 0.175 31.937 31.700 0.104 0.000 0.775 130 N N -0.504 118.243 118.700 0.078 0.000 2.083 130 N HA -0.325 4.440 4.740 0.042 0.000 0.190 130 N C 1.623 177.166 175.510 0.056 0.000 1.047 130 N CA 3.074 56.157 53.050 0.055 0.000 0.845 130 N CB -0.764 37.752 38.487 0.050 0.000 1.025 130 N HN 0.180 8.577 8.380 0.094 0.039 0.428 131 E N 0.498 120.739 120.200 0.068 0.000 2.160 131 E HA -0.320 4.062 4.350 0.053 0.000 0.195 131 E C 2.130 178.774 176.600 0.074 0.000 0.991 131 E CA 2.398 58.838 56.400 0.067 0.000 0.810 131 E CB -0.723 29.020 29.700 0.070 0.000 0.742 131 E HN 0.098 8.504 8.360 0.076 0.000 0.466 132 L N 0.436 121.711 121.223 0.087 0.000 1.990 132 L HA -0.433 3.967 4.340 0.100 0.000 0.213 132 L C 1.667 178.566 176.870 0.049 0.000 1.072 132 L CA 3.444 58.327 54.840 0.072 0.000 0.755 132 L CB -0.441 41.631 42.059 0.021 0.000 0.889 132 L HN -0.022 8.252 8.230 0.103 0.019 0.432 133 Q N -0.858 118.962 119.800 0.033 0.000 2.096 133 Q HA -0.445 3.911 4.340 0.027 0.000 0.204 133 Q C 1.841 177.865 176.000 0.041 0.000 0.982 133 Q CA 2.804 58.625 55.803 0.030 0.000 0.850 133 Q CB -0.828 27.923 28.738 0.022 0.000 0.901 133 Q HN -0.405 7.884 8.270 0.032 0.000 0.422 134 A N -1.143 121.703 122.820 0.042 0.000 1.902 134 A HA -0.325 4.017 4.320 0.036 0.000 0.217 134 A C 1.924 179.538 177.584 0.050 0.000 1.181 134 A CA 2.783 54.845 52.037 0.041 0.000 0.623 134 A CB -1.067 17.956 19.000 0.038 0.000 0.818 134 A HN -0.663 7.512 8.150 0.042 0.000 0.443 135 A N -0.451 122.407 122.820 0.062 0.000 1.865 135 A HA -0.301 4.139 4.320 0.070 -0.078 0.217 135 A C 2.266 179.904 177.584 0.089 0.000 1.191 135 A CA 2.977 55.060 52.037 0.078 0.000 0.623 135 A CB -0.493 18.565 19.000 0.096 0.000 0.826 135 A HN -0.222 7.965 8.150 0.062 0.000 0.444 136 I N -2.250 118.374 120.570 0.090 0.000 2.179 136 I HA -0.640 3.608 4.170 0.129 0.000 0.242 136 I C 1.799 177.966 176.117 0.082 0.000 1.088 136 I CA 4.463 65.824 61.300 0.102 0.000 1.357 136 I CB -0.465 37.590 38.000 0.092 0.000 1.051 136 I HN -0.050 8.208 8.210 0.080 0.000 0.409 137 D N -0.097 120.339 120.400 0.060 0.000 2.117 137 D HA -0.319 4.345 4.640 0.040 0.000 0.197 137 D C 2.453 178.775 176.300 0.037 0.000 0.987 137 D CA 4.045 58.070 54.000 0.042 0.000 0.829 137 D CB -0.023 40.797 40.800 0.033 0.000 0.961 137 D HN -0.005 8.399 8.370 0.056 0.000 0.460 138 S N -0.518 115.208 115.700 0.043 0.000 2.400 138 S HA -0.317 4.171 4.470 0.030 0.000 0.232 138 S C 1.996 176.622 174.600 0.042 0.000 1.025 138 S CA 3.618 61.842 58.200 0.039 0.000 0.993 138 S CB -0.141 63.085 63.200 0.043 0.000 0.808 138 S HN -0.129 8.210 8.310 0.048 0.000 0.478 139 N N 0.882 119.617 118.700 0.059 0.000 2.270 139 N HA -0.201 4.573 4.740 0.056 0.000 0.181 139 N C 2.150 177.673 175.510 0.022 0.000 1.016 139 N CA 2.431 55.517 53.050 0.060 0.000 0.870 139 N CB 0.185 38.735 38.487 0.104 0.000 0.979 139 N HN -0.408 7.902 8.380 0.071 0.113 0.431 140 R N -0.008 120.501 120.500 0.016 0.000 2.081 140 R HA -0.321 3.983 4.340 -0.061 0.000 0.235 140 R C 1.452 177.738 176.300 -0.024 0.000 1.131 140 R CA 3.080 59.167 56.100 -0.021 0.000 0.960 140 R CB -0.040 30.255 30.300 -0.008 0.000 0.856 140 R HN -0.050 8.145 8.270 0.037 0.097 0.436 141 R N -1.965 118.532 120.500 -0.005 0.000 2.237 141 R HA -0.238 4.095 4.340 -0.011 0.000 0.219 141 R C 0.586 176.881 176.300 -0.008 0.000 1.080 141 R CA 1.567 57.664 56.100 -0.006 0.000 0.995 141 R CB 0.234 30.536 30.300 0.003 0.000 0.875 141 R HN -0.531 7.742 8.270 0.007 0.000 0.462 142 E N -1.186 119.010 120.200 -0.007 0.000 1.814 142 E HA -0.091 4.257 4.350 -0.004 0.000 0.264 142 E C -0.720 175.865 176.600 -0.024 0.000 1.179 142 E CA 0.283 56.679 56.400 -0.008 0.000 0.972 142 E CB -1.168 28.535 29.700 0.005 0.000 1.077 142 E HN -0.728 7.483 8.360 -0.002 0.148 0.417 143 G N 4.025 112.810 108.800 -0.025 0.000 4.213 143 G HA2 0.085 4.024 3.960 -0.036 0.000 0.206 143 G HA3 0.085 4.017 3.960 -0.048 0.000 0.206 143 G C -1.249 173.635 174.900 -0.025 0.000 1.421 143 G CA 0.289 45.368 45.100 -0.035 0.000 0.997 143 G HN -0.179 8.100 8.290 -0.018 0.000 0.456 144 R N 0.803 121.290 120.500 -0.022 0.000 2.943 144 R HA 0.551 4.882 4.340 -0.015 0.000 0.246 144 R C -0.399 175.894 176.300 -0.011 0.000 1.201 144 R CA -0.635 55.455 56.100 -0.016 0.000 1.056 144 R CB 0.931 31.220 30.300 -0.018 0.000 1.243 144 R HN 0.120 8.376 8.270 -0.024 0.000 0.498 145 R N 0.000 120.495 120.500 -0.009 0.000 2.786 145 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 145 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 145 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 145 R HN 0.000 8.264 8.270 -0.009 0.000 0.535