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 2kmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKKKDIRDYN DADMARLLEQ WEKDDDIEEG DLPEHKRPSA PIDFSKLDPG DATA SEQUENCE KPESILKMTK KGKTLMMFVT VSGNPTEKET EEITSLWQGS LFNANYDVQR DATA SEQUENCE FIVGSDRAIF MLRDGSYAWE IKDFLVSQDR CAEVTLEGQM YPGKG 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 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 1 R C 0.000 176.406 176.300 0.177 0.000 0.893 1 R CA 0.000 56.134 56.100 0.057 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 2 K N -1.249 119.318 120.400 0.278 0.000 2.609 2 K HA 0.155 4.638 4.320 0.273 0.000 0.261 2 K C -0.877 175.923 176.600 0.334 0.000 0.945 2 K CA -0.499 55.951 56.287 0.272 0.000 0.898 2 K CB 1.961 34.544 32.500 0.140 0.000 1.349 2 K HN 0.169 8.565 8.250 0.243 0.000 0.420 3 K N 2.506 123.070 120.400 0.273 0.000 2.218 3 K HA -0.400 4.261 4.320 0.366 -0.121 0.205 3 K C 0.424 177.140 176.600 0.193 0.000 1.046 3 K CA 2.905 59.325 56.287 0.220 0.000 0.933 3 K CB 0.110 32.637 32.500 0.046 0.000 0.728 3 K HN 0.479 8.833 8.250 0.173 0.000 0.454 4 K N -5.649 114.848 120.400 0.160 0.000 2.684 4 K HA 0.091 4.484 4.320 0.122 0.000 0.215 4 K C -0.598 176.040 176.600 0.064 0.000 1.073 4 K CA -0.553 55.801 56.287 0.111 0.000 1.197 4 K CB -0.993 31.563 32.500 0.093 0.000 0.955 4 K HN -0.189 8.120 8.250 0.158 0.036 0.473 5 D N 1.135 121.587 120.400 0.088 0.000 2.767 5 D HA -0.080 4.577 4.640 0.027 0.000 0.231 5 D C -0.374 175.939 176.300 0.022 0.000 1.105 5 D CA -0.525 53.503 54.000 0.046 0.000 1.024 5 D CB -2.425 38.403 40.800 0.045 0.000 1.123 5 D HN -0.218 8.066 8.370 0.138 0.168 0.470 6 I N -5.311 115.246 120.570 -0.022 0.000 2.577 6 I HA 0.354 4.539 4.170 0.025 0.000 0.305 6 I C 0.448 176.515 176.117 -0.083 0.000 0.986 6 I CA -1.589 59.680 61.300 -0.051 0.000 1.189 6 I CB 2.087 39.977 38.000 -0.184 0.000 1.355 6 I HN -0.346 7.767 8.210 -0.043 0.072 0.476 7 R N 5.226 125.690 120.500 -0.059 0.000 4.680 7 R HA -0.046 4.265 4.340 -0.049 0.000 0.222 7 R C -0.575 175.671 176.300 -0.090 0.000 1.803 7 R CA -0.260 55.805 56.100 -0.058 0.000 1.560 7 R CB -2.151 28.132 30.300 -0.028 0.000 1.412 7 R HN 0.384 8.645 8.270 -0.016 0.000 0.815 8 D N -1.713 118.609 120.400 -0.129 0.000 2.800 8 D HA -0.285 4.295 4.640 -0.101 0.000 0.232 8 D C -1.533 174.736 176.300 -0.051 0.000 1.137 8 D CA 1.177 55.124 54.000 -0.089 0.000 0.718 8 D CB -0.276 40.510 40.800 -0.023 0.000 1.084 8 D HN -0.298 7.898 8.370 -0.150 0.084 0.432 9 Y N -6.340 113.865 120.300 -0.159 0.000 2.852 9 Y HA -0.292 3.891 4.550 -0.612 0.000 0.103 9 Y C -1.293 174.264 175.900 -0.572 0.000 1.903 9 Y CA 0.206 58.026 58.100 -0.467 0.000 1.090 9 Y CB -1.313 36.921 38.460 -0.376 0.000 1.730 9 Y HN -0.182 7.835 8.280 -0.412 0.015 0.315 10 N N -1.136 117.291 118.700 -0.456 0.000 3.296 10 N HA 0.039 4.582 4.740 -0.328 0.000 0.266 10 N C -1.305 174.054 175.510 -0.252 0.000 0.984 10 N CA 0.559 53.422 53.050 -0.311 0.000 1.228 10 N CB 1.569 39.978 38.487 -0.130 0.000 1.239 10 N HN -0.152 7.954 8.380 -0.455 0.000 1.043 11 D N -3.742 116.648 120.400 -0.016 0.000 3.091 11 D HA 0.125 5.014 4.640 0.415 0.000 0.306 11 D C 0.032 176.494 176.300 0.271 0.000 1.660 11 D CA 0.090 54.218 54.000 0.213 0.000 0.795 11 D CB 0.598 41.461 40.800 0.104 0.000 1.331 11 D HN -0.110 8.255 8.370 -0.010 0.000 0.490 12 A N 0.150 123.170 122.820 0.333 0.000 1.972 12 A HA -0.273 4.123 4.320 0.127 0.000 0.219 12 A C 1.615 179.302 177.584 0.172 0.000 1.169 12 A CA 2.458 54.628 52.037 0.221 0.000 0.635 12 A CB -0.682 18.448 19.000 0.218 0.000 0.810 12 A HN 0.128 8.495 8.150 0.363 0.000 0.446 13 D N -1.156 119.361 120.400 0.194 0.000 2.158 13 D HA -0.264 4.334 4.640 -0.070 0.000 0.197 13 D C 1.986 178.296 176.300 0.017 0.000 0.995 13 D CA 2.962 56.944 54.000 -0.030 0.000 0.846 13 D CB -0.765 39.874 40.800 -0.268 0.000 0.941 13 D HN 0.463 9.094 8.370 0.476 0.024 0.456 14 M N 0.602 120.246 119.600 0.073 0.000 2.346 14 M HA -0.444 4.056 4.480 0.034 0.000 0.263 14 M C 1.241 177.560 176.300 0.033 0.000 1.064 14 M CA 3.364 58.694 55.300 0.050 0.000 1.083 14 M CB -0.378 32.260 32.600 0.065 0.000 1.399 14 M HN -0.453 7.801 8.290 0.138 0.119 0.435 15 A N -0.608 122.233 122.820 0.034 0.000 2.076 15 A HA -0.328 3.997 4.320 0.009 0.000 0.220 15 A C 1.857 179.446 177.584 0.009 0.000 1.160 15 A CA 2.817 54.863 52.037 0.015 0.000 0.653 15 A CB -1.066 17.940 19.000 0.010 0.000 0.801 15 A HN 0.362 8.366 8.150 0.051 0.177 0.455 16 R N -1.702 118.804 120.500 0.010 0.000 2.170 16 R HA -0.283 4.064 4.340 0.012 0.000 0.242 16 R C 2.368 178.681 176.300 0.021 0.000 1.145 16 R CA 2.427 58.533 56.100 0.010 0.000 0.984 16 R CB -0.722 29.576 30.300 -0.002 0.000 0.869 16 R HN -0.096 8.020 8.270 0.009 0.159 0.455 17 L N -0.512 120.726 121.223 0.024 0.000 2.129 17 L HA -0.238 4.124 4.340 0.036 0.000 0.212 17 L C 1.699 178.606 176.870 0.061 0.000 1.087 17 L CA 3.076 57.939 54.840 0.039 0.000 0.757 17 L CB -0.905 41.176 42.059 0.037 0.000 0.896 17 L HN -0.139 7.958 8.230 0.020 0.145 0.434 18 L N -1.191 120.060 121.223 0.046 0.000 2.189 18 L HA -0.481 3.908 4.340 0.082 0.000 0.214 18 L C 2.408 179.347 176.870 0.116 0.000 1.097 18 L CA 2.908 57.782 54.840 0.058 0.000 0.764 18 L CB -0.734 41.314 42.059 -0.017 0.000 0.900 18 L HN 0.204 8.302 8.230 0.025 0.148 0.436 19 E N -1.049 119.201 120.200 0.083 0.000 2.171 19 E HA -0.465 3.942 4.350 0.094 0.000 0.197 19 E C 2.181 178.851 176.600 0.118 0.000 0.997 19 E CA 3.440 59.894 56.400 0.090 0.000 0.810 19 E CB -0.379 29.354 29.700 0.056 0.000 0.738 19 E HN 0.286 8.524 8.360 0.056 0.155 0.467 20 Q N -1.177 118.692 119.800 0.114 0.000 2.248 20 Q HA -0.241 4.199 4.340 0.059 -0.065 0.208 20 Q C 1.351 177.428 176.000 0.127 0.000 0.984 20 Q CA 2.505 58.367 55.803 0.097 0.000 0.875 20 Q CB -0.903 27.886 28.738 0.085 0.000 0.910 20 Q HN -0.258 7.944 8.270 0.102 0.130 0.433 21 W N 0.355 121.652 121.300 -0.005 0.000 2.325 21 W HA -0.316 4.341 4.660 -0.005 0.000 0.299 21 W C 1.273 177.790 176.519 -0.005 0.000 1.215 21 W CA 2.105 59.447 57.345 -0.005 0.000 1.244 21 W CB 0.189 29.645 29.460 -0.007 0.000 1.140 21 W HN 0.188 8.413 8.180 0.348 0.164 0.523 22 E N -2.219 118.078 120.200 0.161 0.000 2.015 22 E HA -0.302 4.089 4.350 0.068 0.000 0.191 22 E C 0.228 176.817 176.600 -0.018 0.000 0.991 22 E CA 1.482 57.922 56.400 0.066 0.000 0.802 22 E CB 0.453 30.203 29.700 0.084 0.000 0.759 22 E HN -0.581 7.799 8.360 0.219 0.110 0.447 23 K N -2.664 117.732 120.400 -0.005 0.000 3.088 23 K HA -0.298 4.015 4.320 -0.012 0.000 0.273 23 K C -0.572 176.013 176.600 -0.024 0.000 1.111 23 K CA 1.397 57.668 56.287 -0.027 0.000 0.803 23 K CB -1.296 31.163 32.500 -0.068 0.000 1.226 23 K HN -0.556 7.710 8.250 0.026 0.000 0.485 24 D N -1.764 118.631 120.400 -0.008 0.000 2.224 24 D HA -0.193 4.438 4.640 -0.015 0.000 0.205 24 D C 0.164 176.462 176.300 -0.004 0.000 0.965 24 D CA 1.316 55.312 54.000 -0.006 0.000 0.852 24 D CB 0.175 40.979 40.800 0.006 0.000 0.947 24 D HN 0.076 8.410 8.370 0.005 0.039 0.494 25 D N -3.700 116.700 120.400 0.000 0.000 2.716 25 D HA -0.266 4.376 4.640 0.003 0.000 0.239 25 D C -0.266 176.036 176.300 0.004 0.000 1.125 25 D CA 1.067 55.068 54.000 0.001 0.000 0.681 25 D CB -0.811 39.986 40.800 -0.005 0.000 1.070 25 D HN -0.152 8.191 8.370 0.003 0.029 0.432 26 D N -2.937 117.468 120.400 0.009 0.000 2.221 26 D HA -0.278 4.366 4.640 0.008 0.000 0.204 26 D C -0.915 175.391 176.300 0.010 0.000 0.982 26 D CA 2.726 56.732 54.000 0.010 0.000 0.857 26 D CB 0.578 41.387 40.800 0.015 0.000 0.934 26 D HN -0.292 8.085 8.370 0.011 0.000 0.475 27 I N -4.600 115.976 120.570 0.010 0.000 2.740 27 I HA 0.230 4.406 4.170 0.009 0.000 0.303 27 I C -0.564 175.557 176.117 0.007 0.000 1.044 27 I CA -2.567 58.739 61.300 0.010 0.000 1.064 27 I CB 2.469 40.477 38.000 0.013 0.000 1.249 27 I HN -0.530 7.649 8.210 0.010 0.037 0.433 28 E N 3.384 123.587 120.200 0.006 0.000 2.307 28 E HA -0.165 4.186 4.350 0.002 0.000 0.195 28 E C 0.402 177.004 176.600 0.004 0.000 0.975 28 E CA 0.856 57.258 56.400 0.004 0.000 0.878 28 E CB 0.942 30.644 29.700 0.003 0.000 0.845 28 E HN 0.335 8.700 8.360 0.007 0.000 0.488 29 E N -1.686 118.518 120.200 0.006 0.000 2.330 29 E HA 0.031 4.383 4.350 0.004 0.000 0.256 29 E C 0.342 176.945 176.600 0.005 0.000 1.146 29 E CA -0.320 56.083 56.400 0.006 0.000 0.945 29 E CB 0.633 30.339 29.700 0.009 0.000 1.182 29 E HN -0.364 8.000 8.360 0.008 0.000 0.480 30 G N -2.491 106.310 108.800 0.002 0.000 4.073 30 G HA2 0.021 4.139 3.960 0.000 0.000 0.183 30 G HA3 0.021 3.979 3.960 -0.004 0.000 0.183 30 G C -2.012 172.883 174.900 -0.009 0.000 0.873 30 G CA 0.329 45.428 45.100 -0.002 0.000 0.937 30 G HN 0.085 8.377 8.290 0.003 0.000 0.344 31 D N 0.044 120.439 120.400 -0.008 0.000 2.193 31 D HA 0.078 4.707 4.640 -0.020 0.000 0.244 31 D C -1.561 174.736 176.300 -0.005 0.000 1.064 31 D CA -0.460 53.533 54.000 -0.012 0.000 0.845 31 D CB 0.861 41.654 40.800 -0.011 0.000 1.148 31 D HN -0.468 7.899 8.370 -0.005 0.000 0.464 32 L N 0.548 121.766 121.223 -0.007 0.000 2.313 32 L HA 0.445 4.788 4.340 0.005 0.000 0.268 32 L C -1.266 175.608 176.870 0.007 0.000 1.010 32 L CA -3.143 51.698 54.840 0.002 0.000 0.814 32 L CB 1.979 44.040 42.059 0.003 0.000 1.304 32 L HN 0.255 8.475 8.230 -0.016 0.000 0.441 33 P HA 0.027 4.465 4.420 0.030 0.000 0.259 33 P C -1.077 176.247 177.300 0.040 0.000 1.635 33 P CA -0.241 62.874 63.100 0.025 0.000 1.199 33 P CB -1.108 30.602 31.700 0.017 0.000 1.850 34 E N 2.371 122.598 120.200 0.044 0.000 2.280 34 E HA 0.155 4.539 4.350 0.056 0.000 0.261 34 E C -1.082 175.600 176.600 0.138 0.000 1.088 34 E CA -1.397 55.038 56.400 0.058 0.000 0.915 34 E CB 1.281 30.988 29.700 0.012 0.000 1.141 34 E HN -0.161 8.197 8.360 0.031 0.020 0.433 35 H N -1.054 118.005 119.070 -0.019 0.000 2.905 35 H HA 0.165 4.710 4.556 -0.019 0.000 0.280 35 H C -1.584 173.732 175.328 -0.020 0.000 1.445 35 H CA -1.056 54.981 56.048 -0.018 0.000 1.165 35 H CB 3.297 33.052 29.762 -0.012 0.000 1.857 35 H HN 0.235 8.581 8.280 0.110 0.000 0.567 36 K N -0.064 120.246 120.400 -0.150 0.000 2.402 36 K HA -0.144 4.106 4.320 -0.116 0.000 0.265 36 K C -0.855 175.756 176.600 0.019 0.000 0.978 36 K CA 0.688 56.929 56.287 -0.078 0.000 0.913 36 K CB 0.428 32.883 32.500 -0.075 0.000 0.954 36 K HN 0.167 8.086 8.250 -0.552 0.000 0.511 37 R N 0.046 120.544 120.500 -0.003 0.000 2.873 37 R HA 0.445 4.803 4.340 0.030 0.000 0.264 37 R C -2.236 174.073 176.300 0.017 0.000 1.026 37 R CA -2.885 53.223 56.100 0.014 0.000 1.002 37 R CB 0.729 31.031 30.300 0.003 0.000 1.174 37 R HN 0.231 8.483 8.270 -0.030 0.000 0.488 38 P HA 0.092 4.528 4.420 0.026 0.000 0.271 38 P C -0.922 176.394 177.300 0.026 0.000 1.216 38 P CA -0.336 62.779 63.100 0.026 0.000 0.771 38 P CB 0.571 32.287 31.700 0.027 0.000 0.864 39 S N 3.422 119.139 115.700 0.028 0.000 2.404 39 S HA -0.026 4.468 4.470 0.041 0.000 0.309 39 S C -1.040 173.579 174.600 0.031 0.000 1.076 39 S CA -0.428 57.794 58.200 0.037 0.000 1.095 39 S CB -0.663 62.565 63.200 0.048 0.000 0.972 39 S HN 0.082 8.408 8.310 0.027 0.000 0.484 40 A N 4.881 127.719 122.820 0.029 0.000 2.549 40 A HA 0.214 4.548 4.320 0.023 0.000 0.291 40 A C -3.459 174.150 177.584 0.042 0.000 1.034 40 A CA -1.063 50.992 52.037 0.029 0.000 0.655 40 A CB 0.410 19.428 19.000 0.031 0.000 1.299 40 A HN -0.061 8.107 8.150 0.030 0.000 0.427 41 P HA 0.104 4.630 4.420 0.177 0.000 0.270 41 P C -1.751 175.635 177.300 0.144 0.000 1.242 41 P CA -0.380 62.807 63.100 0.146 0.000 0.768 41 P CB -0.230 31.567 31.700 0.163 0.000 0.820 42 I N 5.632 126.316 120.570 0.190 0.000 2.466 42 I HA 0.294 4.519 4.170 0.092 0.000 0.289 42 I C -2.592 173.627 176.117 0.171 0.000 1.026 42 I CA -1.377 60.007 61.300 0.140 0.000 1.078 42 I CB 3.240 41.305 38.000 0.108 0.000 1.249 42 I HN -0.149 8.214 8.210 0.256 0.000 0.429 43 D N 7.176 127.638 120.400 0.103 0.000 2.583 43 D HA 0.144 4.877 4.640 0.128 -0.017 0.248 43 D C -1.562 174.808 176.300 0.116 0.000 1.209 43 D CA -1.384 52.674 54.000 0.096 0.000 0.848 43 D CB 2.125 42.934 40.800 0.016 0.000 1.431 43 D HN -0.291 8.118 8.370 0.066 0.000 0.436 44 F N 0.707 120.656 119.950 -0.001 0.000 2.206 44 F HA -0.100 4.437 4.527 0.016 0.000 0.298 44 F C 0.335 176.136 175.800 0.003 0.000 1.090 44 F CA 2.073 60.081 58.000 0.013 0.000 1.323 44 F CB 1.852 40.872 39.000 0.033 0.000 1.028 44 F HN -0.008 8.482 8.300 0.260 -0.035 0.492 45 S N -4.181 111.511 115.700 -0.013 0.000 3.265 45 S HA -0.039 4.308 4.470 -0.204 0.000 0.259 45 S C -1.257 173.309 174.600 -0.056 0.000 1.089 45 S CA 0.545 58.684 58.200 -0.101 0.000 0.811 45 S CB 2.176 65.353 63.200 -0.039 0.000 0.858 45 S HN -0.014 8.357 8.310 0.102 0.000 0.452 46 K N 0.516 120.896 120.400 -0.032 0.000 2.600 46 K HA 0.139 4.646 4.320 -0.045 -0.214 0.262 46 K C -1.647 174.897 176.600 -0.094 0.000 0.935 46 K CA 0.038 56.294 56.287 -0.051 0.000 0.866 46 K CB 2.075 34.547 32.500 -0.047 0.000 1.354 46 K HN -0.508 7.738 8.250 -0.007 0.000 0.419 47 L N -0.864 120.279 121.223 -0.133 0.000 2.490 47 L HA 0.354 4.478 4.340 -0.360 0.000 0.245 47 L C -0.262 176.476 176.870 -0.219 0.000 1.185 47 L CA -0.451 54.218 54.840 -0.285 0.000 0.813 47 L CB 0.827 42.654 42.059 -0.385 0.000 1.233 47 L HN -0.176 8.113 8.230 -0.086 -0.111 0.489 48 D N -1.103 119.125 120.400 -0.286 0.000 2.590 48 D HA 0.348 4.920 4.640 -0.113 0.000 0.280 48 D C -1.672 174.569 176.300 -0.098 0.000 1.197 48 D CA -1.658 52.246 54.000 -0.160 0.000 0.967 48 D CB -0.266 40.444 40.800 -0.151 0.000 0.987 48 D HN 0.251 8.335 8.370 -0.478 0.000 0.508 49 P HA 0.029 4.481 4.420 0.053 0.000 0.288 49 P C 0.298 177.601 177.300 0.004 0.000 1.291 49 P CA -0.437 62.670 63.100 0.012 0.000 0.766 49 P CB 0.790 32.503 31.700 0.023 0.000 1.242 50 G N -1.663 107.146 108.800 0.015 0.000 2.168 50 G HA2 -0.301 3.664 3.960 0.008 0.000 0.257 50 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 50 G C -0.244 174.659 174.900 0.005 0.000 0.997 50 G CA 0.344 45.447 45.100 0.006 0.000 0.708 50 G HN 0.141 8.446 8.290 0.025 0.000 0.520 51 K N 0.645 121.053 120.400 0.014 0.000 2.230 51 K HA 0.126 4.448 4.320 0.004 0.000 0.253 51 K C -1.250 175.355 176.600 0.009 0.000 1.008 51 K CA -1.076 55.218 56.287 0.012 0.000 0.910 51 K CB 0.318 32.835 32.500 0.028 0.000 0.994 51 K HN -0.197 8.024 8.250 0.025 0.045 0.495 52 P HA 0.121 4.542 4.420 0.002 0.000 0.272 52 P C 0.243 177.545 177.300 0.004 0.000 1.240 52 P CA -0.495 62.607 63.100 0.003 0.000 0.791 52 P CB 0.855 32.556 31.700 0.002 0.000 0.978 53 E N 0.359 120.559 120.200 0.000 0.000 2.216 53 E HA -0.332 4.015 4.350 -0.004 0.000 0.192 53 E C 2.101 178.701 176.600 -0.001 0.000 0.988 53 E CA 2.711 59.110 56.400 -0.002 0.000 0.834 53 E CB -0.574 29.123 29.700 -0.004 0.000 0.772 53 E HN 0.496 8.856 8.360 -0.000 0.000 0.479 54 S N 0.258 115.959 115.700 0.002 0.000 2.351 54 S HA -0.232 4.239 4.470 0.002 0.000 0.220 54 S C 1.702 176.305 174.600 0.006 0.000 1.035 54 S CA 3.370 61.571 58.200 0.003 0.000 1.031 54 S CB -0.387 62.815 63.200 0.003 0.000 0.928 54 S HN -0.091 8.192 8.310 0.001 0.028 0.433 55 I N -0.424 120.151 120.570 0.008 0.000 2.127 55 I HA -0.395 3.783 4.170 0.014 0.000 0.241 55 I C 1.331 177.456 176.117 0.013 0.000 1.075 55 I CA 3.040 64.348 61.300 0.013 0.000 1.334 55 I CB -1.151 36.860 38.000 0.018 0.000 1.040 55 I HN -0.222 7.992 8.210 0.007 0.000 0.405 56 L N -1.057 120.171 121.223 0.008 0.000 2.012 56 L HA -0.342 3.997 4.340 -0.002 0.000 0.210 56 L C 2.331 179.194 176.870 -0.011 0.000 1.073 56 L CA 2.889 57.726 54.840 -0.005 0.000 0.748 56 L CB -0.902 41.148 42.059 -0.015 0.000 0.891 56 L HN -0.702 7.534 8.230 0.009 0.000 0.431 57 K N -2.769 117.627 120.400 -0.006 0.000 2.211 57 K HA -0.229 4.085 4.320 -0.009 0.000 0.203 57 K C 2.554 179.156 176.600 0.004 0.000 1.050 57 K CA 2.056 58.340 56.287 -0.004 0.000 0.945 57 K CB 0.016 32.514 32.500 -0.002 0.000 0.732 57 K HN -0.034 8.104 8.250 -0.004 0.110 0.451 58 M N -1.595 118.009 119.600 0.008 0.000 2.073 58 M HA -0.273 4.215 4.480 0.012 0.000 0.258 58 M C -0.045 176.265 176.300 0.018 0.000 1.070 58 M CA 2.726 58.034 55.300 0.013 0.000 1.103 58 M CB 0.825 33.434 32.600 0.016 0.000 1.321 58 M HN -0.278 7.867 8.290 0.007 0.149 0.405 59 T N -4.858 109.708 114.554 0.020 0.000 3.128 59 T HA 0.169 4.536 4.350 0.028 0.000 0.363 59 T C -2.154 172.562 174.700 0.028 0.000 1.610 59 T CA -0.542 61.575 62.100 0.028 0.000 1.126 59 T CB 1.687 70.577 68.868 0.037 0.000 1.416 59 T HN -0.656 7.594 8.240 0.017 0.000 0.480 60 K N 3.629 124.052 120.400 0.038 0.000 2.545 60 K HA 0.248 4.576 4.320 0.013 0.000 0.252 60 K C -1.465 175.204 176.600 0.115 0.000 0.948 60 K CA -0.466 55.842 56.287 0.035 0.000 0.827 60 K CB 1.559 34.038 32.500 -0.036 0.000 1.128 60 K HN 0.112 8.392 8.250 0.049 0.000 0.429 61 K N 5.231 125.698 120.400 0.111 0.000 2.814 61 K HA 0.113 4.531 4.320 0.164 0.000 0.205 61 K C -1.073 175.603 176.600 0.127 0.000 1.093 61 K CA -0.065 56.301 56.287 0.132 0.000 1.035 61 K CB 1.229 33.787 32.500 0.096 0.000 1.220 61 K HN 0.243 8.538 8.250 0.074 0.000 0.576 62 G N 1.670 110.587 108.800 0.196 0.000 2.319 62 G HA2 0.154 4.154 3.960 0.067 0.000 0.308 62 G HA3 0.154 4.200 3.960 0.143 0.000 0.308 62 G C -1.509 173.435 174.900 0.073 0.000 1.117 62 G CA -0.746 44.427 45.100 0.122 0.000 0.903 62 G HN -0.011 8.510 8.290 0.385 0.000 0.436 63 K N 3.174 123.608 120.400 0.055 0.000 2.556 63 K HA 0.288 4.608 4.320 0.000 0.000 0.274 63 K C -1.298 175.326 176.600 0.040 0.000 0.966 63 K CA -0.625 55.678 56.287 0.026 0.000 0.865 63 K CB 4.992 37.502 32.500 0.017 0.000 1.444 63 K HN 0.007 8.301 8.250 0.074 0.000 0.433 64 T N 2.837 117.401 114.554 0.017 0.000 2.856 64 T HA 0.238 4.614 4.350 0.044 0.000 0.292 64 T C -0.922 173.777 174.700 -0.001 0.000 0.980 64 T CA 0.351 62.462 62.100 0.019 0.000 1.091 64 T CB 0.659 69.530 68.868 0.006 0.000 0.936 64 T HN 0.015 8.254 8.240 -0.003 0.000 0.503 65 L N 1.498 122.725 121.223 0.006 0.000 2.305 65 L HA 0.502 4.800 4.340 -0.070 0.000 0.284 65 L C -1.325 175.483 176.870 -0.103 0.000 1.013 65 L CA -0.782 54.033 54.840 -0.042 0.000 0.819 65 L CB 1.368 43.427 42.059 -0.001 0.000 1.227 65 L HN 0.260 8.513 8.230 0.038 0.000 0.417 66 M N 0.357 119.824 119.600 -0.222 0.000 2.355 66 M HA 0.696 5.146 4.480 -0.457 -0.244 0.232 66 M C -2.280 173.625 176.300 -0.658 0.000 0.988 66 M CA -0.395 54.649 55.300 -0.427 0.000 0.931 66 M CB 2.710 35.131 32.600 -0.298 0.000 2.294 66 M HN -0.193 7.971 8.290 -0.211 0.000 0.459 67 M N 2.633 121.634 119.600 -0.998 0.000 2.365 67 M HA 0.329 4.337 4.480 -0.787 0.000 0.288 67 M C -3.361 172.336 176.300 -1.005 0.000 1.152 67 M CA 0.680 55.466 55.300 -0.857 0.000 0.948 67 M CB 4.492 36.843 32.600 -0.414 0.000 1.729 67 M HN -0.239 7.402 8.290 -1.083 0.000 0.487 68 F N 3.328 123.140 119.950 -0.230 0.000 2.539 68 F HA 0.829 5.397 4.527 -0.241 -0.185 0.328 68 F C -1.366 174.386 175.800 -0.079 0.000 1.148 68 F CA -2.338 55.540 58.000 -0.203 0.000 0.940 68 F CB 2.211 41.084 39.000 -0.212 0.000 1.194 68 F HN 0.007 8.039 8.300 -0.448 0.000 0.438 69 V N 0.995 120.988 119.914 0.131 0.000 3.087 69 V HA 0.638 4.990 4.120 0.083 -0.182 0.306 69 V C -1.446 174.704 176.094 0.094 0.000 1.187 69 V CA -0.809 61.542 62.300 0.085 0.000 0.999 69 V CB 4.686 36.532 31.823 0.037 0.000 1.049 69 V HN 0.364 8.647 8.190 0.155 0.000 0.431 70 T N 5.789 120.386 114.554 0.073 0.000 3.670 70 T HA 0.343 4.900 4.350 0.077 -0.161 0.238 70 T C -1.975 172.756 174.700 0.051 0.000 0.793 70 T CA -0.064 62.077 62.100 0.068 0.000 1.523 70 T CB -0.583 68.323 68.868 0.064 0.000 0.854 70 T HN 0.791 9.068 8.240 0.061 0.000 0.591 71 V N -1.089 118.854 119.914 0.047 0.000 3.130 71 V HA 0.546 4.688 4.120 0.036 0.000 0.308 71 V C -2.920 173.198 176.094 0.040 0.000 1.413 71 V CA -2.692 59.631 62.300 0.038 0.000 1.053 71 V CB 3.708 35.550 31.823 0.031 0.000 1.075 71 V HN -0.724 7.496 8.190 0.051 0.000 0.465 72 S N 1.089 116.810 115.700 0.035 0.000 2.438 72 S HA 0.178 4.676 4.470 0.047 0.000 0.316 72 S C -0.184 174.438 174.600 0.036 0.000 1.084 72 S CA -0.694 57.529 58.200 0.040 0.000 1.107 72 S CB 0.678 63.901 63.200 0.038 0.000 0.981 72 S HN 0.110 8.438 8.310 0.030 0.000 0.466 73 G N 4.481 113.307 108.800 0.043 0.000 3.035 73 G HA2 -0.299 3.901 3.960 0.044 0.000 0.674 73 G HA3 -0.299 3.676 3.960 0.024 0.000 0.674 73 G C -2.106 172.812 174.900 0.029 0.000 1.159 73 G CA -0.270 44.851 45.100 0.035 0.000 1.098 73 G HN 0.486 8.808 8.290 0.054 0.000 0.473 74 N N 2.052 120.773 118.700 0.035 0.000 2.726 74 N HA 0.355 5.106 4.740 0.018 0.000 0.253 74 N C -2.305 173.220 175.510 0.026 0.000 1.530 74 N CA -2.231 50.834 53.050 0.026 0.000 0.772 74 N CB 1.592 40.095 38.487 0.026 0.000 1.220 74 N HN -0.517 7.761 8.380 0.048 0.131 0.508 75 P HA 0.214 4.650 4.420 0.027 0.000 0.259 75 P C -1.294 176.013 177.300 0.011 0.000 1.635 75 P CA 0.112 63.222 63.100 0.017 0.000 1.199 75 P CB -1.175 30.527 31.700 0.004 0.000 1.850 76 T N 4.526 119.089 114.554 0.015 0.000 4.314 76 T HA 0.218 4.571 4.350 0.006 0.000 0.262 76 T C 0.411 175.117 174.700 0.011 0.000 0.939 76 T CA -0.508 61.597 62.100 0.008 0.000 1.179 76 T CB 0.386 69.254 68.868 -0.001 0.000 0.973 76 T HN -0.172 8.063 8.240 0.023 0.020 0.525 77 E N 4.118 124.330 120.200 0.020 0.000 2.070 77 E HA -0.420 3.945 4.350 0.025 0.000 0.197 77 E C 1.304 177.913 176.600 0.016 0.000 1.004 77 E CA 2.957 59.371 56.400 0.023 0.000 0.805 77 E CB -0.986 28.734 29.700 0.033 0.000 0.744 77 E HN 0.388 8.762 8.360 0.024 0.000 0.451 78 K N -0.678 119.729 120.400 0.012 0.000 1.987 78 K HA -0.304 4.023 4.320 0.012 0.000 0.216 78 K C 2.504 179.106 176.600 0.003 0.000 1.051 78 K CA 3.031 59.323 56.287 0.008 0.000 0.942 78 K CB -0.667 31.836 32.500 0.005 0.000 0.722 78 K HN 0.089 8.343 8.250 0.012 0.003 0.444 79 E N -2.992 117.206 120.200 -0.003 0.000 2.171 79 E HA -0.249 4.094 4.350 -0.013 0.000 0.197 79 E C 2.118 178.710 176.600 -0.014 0.000 0.997 79 E CA 2.733 59.125 56.400 -0.012 0.000 0.810 79 E CB -0.712 28.977 29.700 -0.019 0.000 0.738 79 E HN 0.251 8.610 8.360 -0.002 0.000 0.467 80 T N 1.154 115.704 114.554 -0.007 0.000 2.652 80 T HA -0.437 3.899 4.350 -0.023 0.000 0.267 80 T C 1.990 176.693 174.700 0.005 0.000 1.039 80 T CA 4.806 66.902 62.100 -0.007 0.000 1.153 80 T CB -0.460 68.411 68.868 0.005 0.000 0.863 80 T HN -0.419 7.696 8.240 -0.001 0.124 0.428 81 E N 1.286 121.496 120.200 0.017 0.000 2.130 81 E HA -0.424 3.953 4.350 0.044 0.000 0.196 81 E C 1.571 178.191 176.600 0.032 0.000 0.998 81 E CA 3.384 59.803 56.400 0.031 0.000 0.806 81 E CB -0.100 29.616 29.700 0.027 0.000 0.738 81 E HN -0.533 7.836 8.360 0.015 0.000 0.459 82 E N -1.912 118.297 120.200 0.015 0.000 2.204 82 E HA -0.237 4.125 4.350 0.021 0.000 0.195 82 E C 2.117 178.724 176.600 0.012 0.000 0.990 82 E CA 2.236 58.642 56.400 0.011 0.000 0.821 82 E CB -0.444 29.252 29.700 -0.006 0.000 0.750 82 E HN -0.647 7.600 8.360 0.007 0.117 0.477 83 I N -2.131 118.436 120.570 -0.005 0.000 2.208 83 I HA -0.441 3.693 4.170 -0.060 0.000 0.245 83 I C 1.891 178.027 176.117 0.032 0.000 1.097 83 I CA 3.722 64.999 61.300 -0.038 0.000 1.363 83 I CB -0.135 37.806 38.000 -0.097 0.000 1.051 83 I HN 0.002 8.040 8.210 -0.008 0.167 0.413 84 T N 0.244 114.869 114.554 0.118 0.000 2.778 84 T HA -0.395 4.273 4.350 0.530 0.000 0.269 84 T C 1.566 176.416 174.700 0.249 0.000 1.050 84 T CA 4.573 66.843 62.100 0.283 0.000 1.137 84 T CB -0.795 68.203 68.868 0.217 0.000 0.860 84 T HN -0.416 7.875 8.240 0.086 0.000 0.468 85 S N 1.161 116.947 115.700 0.145 0.000 2.343 85 S HA -0.258 4.289 4.470 0.128 0.000 0.219 85 S C 2.057 176.751 174.600 0.156 0.000 1.033 85 S CA 2.938 61.213 58.200 0.125 0.000 1.014 85 S CB -0.408 62.835 63.200 0.072 0.000 0.915 85 S HN -0.756 7.494 8.310 0.104 0.123 0.435 86 L N 0.810 122.103 121.223 0.116 0.000 2.189 86 L HA -0.376 4.024 4.340 0.100 0.000 0.214 86 L C 1.862 178.868 176.870 0.226 0.000 1.097 86 L CA 2.635 57.542 54.840 0.112 0.000 0.764 86 L CB -0.792 41.282 42.059 0.025 0.000 0.900 86 L HN -0.829 7.447 8.230 0.076 0.000 0.436 87 W N -1.123 120.223 121.300 0.077 0.000 2.321 87 W HA -0.458 4.296 4.660 0.157 0.000 0.306 87 W C 1.935 178.622 176.519 0.281 0.000 1.217 87 W CA 3.447 60.863 57.345 0.120 0.000 1.257 87 W CB -0.736 28.706 29.460 -0.030 0.000 1.145 87 W HN -0.480 7.760 8.180 0.317 0.131 0.509 88 Q N -2.111 117.965 119.800 0.460 0.000 2.152 88 Q HA -0.409 4.269 4.340 0.563 0.000 0.206 88 Q C 2.548 178.745 176.000 0.329 0.000 0.985 88 Q CA 3.048 59.093 55.803 0.403 0.000 0.863 88 Q CB -0.459 28.421 28.738 0.237 0.000 0.904 88 Q HN -0.254 8.133 8.270 0.366 0.104 0.422 89 G N -3.065 105.898 108.800 0.271 0.000 2.418 89 G HA2 -0.305 3.760 3.960 0.174 0.000 0.217 89 G HA3 -0.305 3.932 3.960 0.171 -0.174 0.217 89 G C 1.030 176.071 174.900 0.235 0.000 1.158 89 G CA 1.694 46.919 45.100 0.209 0.000 0.771 89 G HN -0.257 8.067 8.290 0.265 0.125 0.545 90 S N 1.062 116.936 115.700 0.290 0.000 2.400 90 S HA -0.268 4.328 4.470 0.210 0.000 0.232 90 S C 1.728 176.388 174.600 0.099 0.000 1.025 90 S CA 2.403 60.757 58.200 0.255 0.000 0.993 90 S CB -0.255 63.184 63.200 0.397 0.000 0.808 90 S HN -0.784 7.660 8.310 0.357 0.081 0.478 91 L N 0.036 121.248 121.223 -0.018 0.000 1.990 91 L HA -0.332 3.555 4.340 -0.754 0.000 0.213 91 L C 1.281 178.079 176.870 -0.121 0.000 1.072 91 L CA 2.767 57.379 54.840 -0.380 0.000 0.755 91 L CB -0.252 41.567 42.059 -0.401 0.000 0.889 91 L HN -0.808 7.406 8.230 0.188 0.129 0.432 92 F N -3.032 116.870 119.950 -0.080 0.000 2.216 92 F HA -0.385 4.107 4.527 -0.058 0.000 0.300 92 F C 0.795 176.585 175.800 -0.016 0.000 1.085 92 F CA 2.302 60.278 58.000 -0.039 0.000 1.326 92 F CB 0.577 39.577 39.000 -0.000 0.000 1.027 92 F HN -0.769 7.675 8.300 0.239 0.000 0.497 93 N N -1.705 117.099 118.700 0.173 0.000 2.051 93 N HA -0.305 4.778 4.740 0.170 -0.241 0.192 93 N C 0.940 176.476 175.510 0.044 0.000 1.049 93 N CA 3.112 56.242 53.050 0.133 0.000 0.845 93 N CB 1.108 39.695 38.487 0.167 0.000 1.031 93 N HN -0.827 7.560 8.380 0.209 0.118 0.425 94 A N -3.551 119.268 122.820 -0.002 0.000 1.730 94 A HA 0.150 4.461 4.320 -0.015 0.000 0.160 94 A C -1.753 175.740 177.584 -0.152 0.000 1.746 94 A CA 1.071 53.085 52.037 -0.038 0.000 1.283 94 A CB 1.826 20.814 19.000 -0.020 0.000 0.995 94 A HN 0.268 8.414 8.150 -0.006 0.000 0.764 95 N N -3.215 115.363 118.700 -0.203 0.000 3.161 95 N HA -0.059 4.328 4.740 -0.588 0.000 0.174 95 N C -1.513 173.755 175.510 -0.403 0.000 1.308 95 N CA -0.052 52.762 53.050 -0.393 0.000 1.294 95 N CB -0.525 37.800 38.487 -0.271 0.000 1.642 95 N HN -0.202 8.104 8.380 -0.123 0.000 0.624 96 Y N -4.309 115.913 120.300 -0.130 0.000 2.745 96 Y HA -0.409 4.326 4.550 0.309 0.000 0.075 96 Y C -0.845 175.177 175.900 0.204 0.000 1.883 96 Y CA 0.700 58.804 58.100 0.008 0.000 1.216 96 Y CB -2.077 36.016 38.460 -0.612 0.000 1.866 96 Y HN -0.589 7.503 8.280 -0.314 0.000 0.294 97 D N 4.267 124.936 120.400 0.447 0.000 2.590 97 D HA 0.247 5.118 4.640 0.384 0.000 0.280 97 D C -1.897 174.639 176.300 0.395 0.000 1.197 97 D CA -0.151 54.070 54.000 0.368 0.000 0.967 97 D CB 0.826 41.758 40.800 0.220 0.000 0.987 97 D HN -0.185 8.450 8.370 0.441 0.000 0.508 98 V N 0.864 121.070 119.914 0.486 0.000 2.789 98 V HA 0.417 4.800 4.120 0.254 -0.111 0.311 98 V C -1.465 174.806 176.094 0.294 0.000 1.073 98 V CA -1.570 60.894 62.300 0.274 0.000 0.921 98 V CB 3.856 35.589 31.823 -0.151 0.000 1.009 98 V HN -0.493 8.126 8.190 0.715 0.000 0.426 99 Q N 2.981 122.916 119.800 0.224 0.000 2.397 99 Q HA 0.550 5.009 4.340 0.197 0.000 0.275 99 Q C -1.945 174.148 176.000 0.155 0.000 1.090 99 Q CA -0.911 55.005 55.803 0.189 0.000 0.809 99 Q CB 4.364 33.189 28.738 0.145 0.000 1.362 99 Q HN 0.937 9.352 8.270 0.242 0.000 0.431 100 R N 1.319 121.912 120.500 0.155 0.000 2.744 100 R HA 0.510 4.938 4.340 0.146 0.000 0.279 100 R C -2.461 173.981 176.300 0.237 0.000 0.977 100 R CA -0.987 55.203 56.100 0.150 0.000 0.906 100 R CB 4.233 34.589 30.300 0.093 0.000 1.197 100 R HN -0.167 8.201 8.270 0.163 0.000 0.463 101 F N 4.084 124.047 119.950 0.021 0.000 2.619 101 F HA 0.344 4.877 4.527 0.010 0.000 0.308 101 F C -2.480 173.324 175.800 0.008 0.000 1.097 101 F CA -0.318 57.688 58.000 0.010 0.000 0.953 101 F CB 4.795 43.795 39.000 0.000 0.000 1.287 101 F HN -0.355 8.074 8.300 0.215 0.000 0.446 102 I N 4.882 125.105 120.570 -0.578 0.000 2.478 102 I HA 0.246 4.339 4.170 -0.129 0.000 0.287 102 I C -2.687 173.169 176.117 -0.436 0.000 1.042 102 I CA -0.439 60.659 61.300 -0.337 0.000 1.067 102 I CB 2.852 40.714 38.000 -0.231 0.000 1.233 102 I HN 0.500 7.997 8.210 -1.187 0.000 0.431 103 V N 6.906 126.728 119.914 -0.153 0.000 2.752 103 V HA 0.258 4.300 4.120 -0.129 0.000 0.302 103 V C -0.996 175.097 176.094 -0.003 0.000 1.133 103 V CA -1.729 60.531 62.300 -0.067 0.000 0.919 103 V CB 2.864 34.748 31.823 0.101 0.000 1.026 103 V HN -0.208 7.951 8.190 -0.052 0.000 0.429 104 G N 8.523 117.316 108.800 -0.012 0.000 2.528 104 G HA2 -0.327 3.636 3.960 0.005 0.000 0.262 104 G HA3 -0.327 3.646 3.960 0.021 0.000 0.262 104 G C -0.120 174.788 174.900 0.013 0.000 1.200 104 G CA 0.917 46.022 45.100 0.008 0.000 0.951 104 G HN 0.301 8.572 8.290 -0.032 0.000 0.566 105 S N 3.605 119.324 115.700 0.031 0.000 2.556 105 S HA 0.046 4.549 4.470 0.055 0.000 0.216 105 S C -1.285 173.346 174.600 0.052 0.000 0.970 105 S CA 0.135 58.365 58.200 0.050 0.000 0.912 105 S CB 0.477 63.712 63.200 0.059 0.000 0.790 105 S HN 0.178 8.507 8.310 0.032 0.000 0.504 106 D N 0.379 120.804 120.400 0.042 0.000 2.481 106 D HA 0.243 4.967 4.640 0.049 -0.055 0.244 106 D C -1.802 174.527 176.300 0.048 0.000 1.057 106 D CA -0.576 53.452 54.000 0.047 0.000 0.848 106 D CB 2.654 43.482 40.800 0.047 0.000 1.388 106 D HN -0.816 7.503 8.370 0.036 0.073 0.475 107 R N -0.776 119.755 120.500 0.052 0.000 2.803 107 R HA 0.434 4.813 4.340 0.065 0.000 0.276 107 R C -1.622 174.726 176.300 0.081 0.000 0.978 107 R CA -1.477 54.658 56.100 0.058 0.000 0.939 107 R CB 3.945 34.264 30.300 0.033 0.000 1.179 107 R HN -0.239 8.061 8.270 0.051 0.000 0.472 108 A N 0.878 123.769 122.820 0.118 0.000 2.355 108 A HA 0.669 5.194 4.320 0.101 -0.145 0.324 108 A C -2.673 174.991 177.584 0.133 0.000 1.117 108 A CA -1.816 50.296 52.037 0.125 0.000 0.785 108 A CB 3.523 22.606 19.000 0.138 0.000 1.254 108 A HN 0.067 8.304 8.150 0.146 0.000 0.453 109 I N 0.399 121.044 120.570 0.125 0.000 2.608 109 I HA 0.484 4.728 4.170 0.124 0.000 0.295 109 I C -2.583 173.655 176.117 0.201 0.000 1.049 109 I CA -1.964 59.404 61.300 0.115 0.000 1.063 109 I CB 4.652 42.666 38.000 0.023 0.000 1.248 109 I HN 0.200 8.377 8.210 0.120 0.105 0.424 110 F N 9.584 129.563 119.950 0.048 0.000 2.653 110 F HA 0.806 5.681 4.527 0.233 -0.207 0.327 110 F C -2.796 173.036 175.800 0.053 0.000 1.195 110 F CA -1.414 56.663 58.000 0.129 0.000 0.993 110 F CB 4.148 43.223 39.000 0.125 0.000 1.259 110 F HN -0.131 8.296 8.300 0.212 0.000 0.478 111 M N 6.072 125.692 119.600 0.033 0.000 2.326 111 M HA 0.630 5.226 4.480 0.193 0.000 0.292 111 M C -2.979 173.340 176.300 0.031 0.000 1.081 111 M CA -0.729 54.592 55.300 0.034 0.000 0.919 111 M CB 4.265 36.742 32.600 -0.206 0.000 1.634 111 M HN 0.115 8.206 8.290 -0.331 0.000 0.451 112 L N 1.781 123.132 121.223 0.213 0.000 2.505 112 L HA 0.716 5.328 4.340 0.112 -0.204 0.259 112 L C 0.932 177.935 176.870 0.221 0.000 0.952 112 L CA -1.416 53.560 54.840 0.227 0.000 0.840 112 L CB 4.748 47.061 42.059 0.423 0.000 1.358 112 L HN 0.505 8.894 8.230 0.265 0.000 0.409 113 R N 2.384 122.993 120.500 0.183 0.000 2.091 113 R HA -0.277 4.179 4.340 0.194 0.000 0.238 113 R C -0.126 176.291 176.300 0.195 0.000 1.136 113 R CA 2.871 59.081 56.100 0.184 0.000 0.959 113 R CB -0.182 30.214 30.300 0.159 0.000 0.856 113 R HN 0.093 8.455 8.270 0.153 0.000 0.437 114 D N -2.147 118.392 120.400 0.232 0.000 2.146 114 D HA -0.074 4.917 4.640 0.289 -0.176 0.209 114 D C 1.612 178.008 176.300 0.161 0.000 0.973 114 D CA 2.149 56.316 54.000 0.278 0.000 0.860 114 D CB 0.407 41.437 40.800 0.383 0.000 1.015 114 D HN -0.160 8.345 8.370 0.241 0.009 0.465 115 G N -0.853 108.108 108.800 0.269 0.000 5.219 115 G HA2 -0.409 3.765 3.960 0.357 0.000 0.267 115 G HA3 -0.409 3.888 3.960 0.133 -0.258 0.267 115 G C 1.308 176.370 174.900 0.271 0.000 1.495 115 G CA 0.616 45.867 45.100 0.250 0.000 0.988 115 G HN -0.169 8.329 8.290 0.348 0.000 0.707 116 S N 2.134 117.902 115.700 0.113 0.000 2.359 116 S HA -0.349 4.200 4.470 0.131 0.000 0.223 116 S C 1.581 176.410 174.600 0.380 0.000 1.039 116 S CA 3.913 62.234 58.200 0.201 0.000 1.042 116 S CB -0.088 63.231 63.200 0.198 0.000 0.915 116 S HN -0.317 7.853 8.310 -0.170 0.038 0.439 117 Y N 0.422 120.944 120.300 0.369 0.000 2.165 117 Y HA -0.333 4.370 4.550 0.254 0.000 0.286 117 Y C 2.733 178.793 175.900 0.266 0.000 1.155 117 Y CA 3.832 62.109 58.100 0.296 0.000 1.164 117 Y CB -0.449 38.181 38.460 0.283 0.000 0.978 117 Y HN -0.032 8.701 8.280 0.754 0.000 0.513 118 A N 0.324 123.422 122.820 0.463 0.000 1.968 118 A HA -0.181 4.380 4.320 0.402 0.000 0.217 118 A C 1.359 179.085 177.584 0.237 0.000 1.169 118 A CA 2.223 54.523 52.037 0.439 0.000 0.638 118 A CB -1.450 17.966 19.000 0.694 0.000 0.812 118 A HN 0.164 8.520 8.150 0.497 0.093 0.446 119 W N -1.290 120.003 121.300 -0.012 0.000 2.331 119 W HA -0.383 4.073 4.660 -0.340 0.000 0.291 119 W C 1.131 177.584 176.519 -0.110 0.000 1.214 119 W CA 4.308 61.560 57.345 -0.155 0.000 1.228 119 W CB -0.322 29.078 29.460 -0.100 0.000 1.135 119 W HN 0.368 8.651 8.180 0.399 0.137 0.537 120 E N -1.693 118.610 120.200 0.171 0.000 2.017 120 E HA -0.371 4.054 4.350 0.126 0.000 0.193 120 E C 2.617 179.215 176.600 -0.003 0.000 0.997 120 E CA 3.061 59.504 56.400 0.071 0.000 0.804 120 E CB -0.214 29.477 29.700 -0.016 0.000 0.757 120 E HN -0.869 7.579 8.360 0.198 0.030 0.448 121 I N -0.491 120.077 120.570 -0.004 0.000 2.439 121 I HA -0.346 3.798 4.170 -0.044 0.000 0.251 121 I C 1.554 177.638 176.117 -0.055 0.000 1.139 121 I CA 2.745 64.027 61.300 -0.030 0.000 1.438 121 I CB -0.423 37.559 38.000 -0.030 0.000 1.085 121 I HN -0.732 7.502 8.210 0.041 0.000 0.427 122 K N 0.098 120.419 120.400 -0.133 0.000 2.160 122 K HA -0.465 3.847 4.320 -0.013 0.000 0.206 122 K C 1.637 178.060 176.600 -0.295 0.000 1.047 122 K CA 3.545 59.648 56.287 -0.307 0.000 0.930 122 K CB -0.684 31.201 32.500 -1.024 0.000 0.720 122 K HN 0.440 8.602 8.250 -0.109 0.023 0.450 123 D N -0.943 119.310 120.400 -0.244 0.000 2.108 123 D HA -0.298 4.180 4.640 -0.270 0.000 0.190 123 D C 2.581 178.871 176.300 -0.017 0.000 0.995 123 D CA 3.620 57.537 54.000 -0.138 0.000 0.834 123 D CB -0.509 40.300 40.800 0.015 0.000 0.967 123 D HN -0.627 7.585 8.370 -0.225 0.023 0.446 124 F N -0.271 119.601 119.950 -0.130 0.000 2.186 124 F HA -0.190 4.287 4.527 -0.082 0.000 0.299 124 F C 2.137 177.882 175.800 -0.092 0.000 1.090 124 F CA 2.600 60.544 58.000 -0.093 0.000 1.307 124 F CB 0.080 39.038 39.000 -0.069 0.000 1.019 124 F HN -0.898 7.588 8.300 0.309 0.000 0.489 125 L N 0.327 121.587 121.223 0.061 0.000 1.956 125 L HA -0.346 4.001 4.340 0.011 0.000 0.216 125 L C 2.927 179.789 176.870 -0.014 0.000 1.073 125 L CA 3.366 58.204 54.840 -0.003 0.000 0.762 125 L CB -0.944 41.080 42.059 -0.059 0.000 0.889 125 L HN 0.148 8.351 8.230 0.059 0.063 0.433 126 V N -1.975 117.908 119.914 -0.053 0.000 2.626 126 V HA -0.422 3.689 4.120 -0.016 0.000 0.252 126 V C 2.015 178.050 176.094 -0.098 0.000 1.067 126 V CA 3.296 65.554 62.300 -0.070 0.000 1.081 126 V CB -0.504 31.231 31.823 -0.145 0.000 0.686 126 V HN 0.211 8.350 8.190 -0.086 0.000 0.468 127 S N -0.026 115.588 115.700 -0.142 0.000 2.419 127 S HA -0.291 4.073 4.470 -0.175 0.000 0.233 127 S C 1.677 176.186 174.600 -0.153 0.000 1.016 127 S CA 2.673 60.757 58.200 -0.193 0.000 0.974 127 S CB -0.116 62.875 63.200 -0.348 0.000 0.786 127 S HN -0.403 7.714 8.310 -0.140 0.109 0.492 128 Q N -0.112 119.626 119.800 -0.103 0.000 2.135 128 Q HA -0.240 4.053 4.340 -0.078 0.000 0.204 128 Q C -0.325 175.651 176.000 -0.040 0.000 0.981 128 Q CA 2.295 58.062 55.803 -0.060 0.000 0.856 128 Q CB 0.356 29.086 28.738 -0.013 0.000 0.902 128 Q HN -0.609 7.478 8.270 -0.085 0.132 0.425 129 D N -3.478 116.904 120.400 -0.030 0.000 2.945 129 D HA -0.307 4.332 4.640 -0.002 0.000 0.225 129 D C -1.899 174.404 176.300 0.005 0.000 1.158 129 D CA 1.265 55.258 54.000 -0.011 0.000 0.805 129 D CB -0.570 40.218 40.800 -0.021 0.000 1.098 129 D HN -0.555 7.687 8.370 -0.033 0.107 0.426 130 R N -2.957 117.550 120.500 0.011 0.000 3.146 130 R HA 0.190 4.675 4.340 0.023 -0.131 0.235 130 R C -1.963 174.354 176.300 0.027 0.000 1.624 130 R CA 0.066 56.178 56.100 0.019 0.000 0.995 130 R CB 0.667 30.974 30.300 0.012 0.000 1.490 130 R HN -0.076 8.166 8.270 0.010 0.034 0.434 131 C N 3.814 123.137 119.300 0.039 0.000 3.082 131 C HA 0.232 4.718 4.460 0.043 0.000 0.324 131 C C -2.375 172.647 174.990 0.052 0.000 1.210 131 C CA -0.388 58.660 59.018 0.050 0.000 1.366 131 C CB 4.232 32.012 27.740 0.067 0.000 1.756 131 C HN -0.186 8.068 8.230 0.041 0.000 0.485 132 A N 5.064 127.912 122.820 0.046 0.000 2.984 132 A HA 0.262 4.602 4.320 0.033 0.000 0.320 132 A C -2.270 175.329 177.584 0.025 0.000 1.142 132 A CA -0.145 51.912 52.037 0.032 0.000 0.772 132 A CB 0.534 19.546 19.000 0.021 0.000 1.195 132 A HN 0.497 8.675 8.150 0.047 0.000 0.459 133 E N 2.454 122.669 120.200 0.025 0.000 2.317 133 E HA 0.541 4.889 4.350 -0.004 0.000 0.270 133 E C -2.208 174.344 176.600 -0.080 0.000 0.885 133 E CA -1.399 55.000 56.400 -0.001 0.000 0.760 133 E CB 4.711 34.444 29.700 0.055 0.000 1.227 133 E HN 0.483 8.868 8.360 0.041 0.000 0.434 134 V N 2.523 122.377 119.914 -0.099 0.000 2.888 134 V HA 0.290 4.274 4.120 -0.228 0.000 0.309 134 V C -2.438 173.572 176.094 -0.141 0.000 1.114 134 V CA -1.559 60.651 62.300 -0.150 0.000 0.940 134 V CB 4.063 35.824 31.823 -0.104 0.000 1.021 134 V HN 0.168 8.319 8.190 -0.065 0.000 0.426 135 T N 9.563 124.006 114.554 -0.185 0.000 3.143 135 T HA 0.388 4.681 4.350 -0.095 0.000 0.312 135 T C -2.338 172.283 174.700 -0.130 0.000 0.986 135 T CA -0.148 61.869 62.100 -0.139 0.000 1.024 135 T CB 1.652 70.435 68.868 -0.142 0.000 1.030 135 T HN -0.110 7.984 8.240 -0.243 0.000 0.448 136 L N -0.210 120.960 121.223 -0.089 0.000 2.580 136 L HA 0.684 4.978 4.340 -0.076 0.000 0.266 136 L C -1.630 175.204 176.870 -0.059 0.000 0.955 136 L CA -0.648 54.148 54.840 -0.074 0.000 0.886 136 L CB 2.582 44.598 42.059 -0.072 0.000 1.263 136 L HN 0.030 8.215 8.230 -0.075 0.000 0.406 137 E N 2.182 122.351 120.200 -0.053 0.000 2.408 137 E HA 0.351 4.662 4.350 -0.065 0.000 0.275 137 E C -1.364 175.200 176.600 -0.059 0.000 0.935 137 E CA -0.932 55.433 56.400 -0.059 0.000 0.775 137 E CB 4.550 34.215 29.700 -0.059 0.000 1.277 137 E HN 0.254 8.585 8.360 -0.048 0.000 0.455 138 G N 0.268 109.018 108.800 -0.083 0.000 4.079 138 G HA2 0.189 4.098 3.960 -0.085 0.000 0.271 138 G HA3 0.189 4.085 3.960 -0.108 0.000 0.271 138 G C -1.916 172.885 174.900 -0.165 0.000 1.144 138 G CA 0.295 45.330 45.100 -0.108 0.000 0.700 138 G HN 0.062 8.296 8.290 -0.093 0.000 0.500 139 Q N 2.164 121.880 119.800 -0.140 0.000 2.325 139 Q HA 0.200 4.424 4.340 -0.194 0.000 0.262 139 Q C -0.431 175.485 176.000 -0.141 0.000 0.968 139 Q CA -1.108 54.603 55.803 -0.153 0.000 0.877 139 Q CB 1.112 29.783 28.738 -0.112 0.000 1.253 139 Q HN 0.069 8.278 8.270 -0.101 0.000 0.448 140 M N 0.026 119.499 119.600 -0.211 0.000 2.653 140 M HA -0.368 4.069 4.480 -0.071 0.000 0.203 140 M C -1.208 175.132 176.300 0.066 0.000 0.502 140 M CA 0.404 55.659 55.300 -0.075 0.000 0.601 140 M CB -2.388 30.221 32.600 0.015 0.000 2.228 140 M HN 0.435 8.551 8.290 -0.290 0.000 0.711 141 Y N -6.753 113.518 120.300 -0.049 0.000 2.987 141 Y HA -0.311 4.455 4.550 -0.061 -0.252 0.177 141 Y C -1.508 174.351 175.900 -0.067 0.000 1.560 141 Y CA -0.817 57.242 58.100 -0.068 0.000 0.893 141 Y CB -2.235 36.167 38.460 -0.097 0.000 1.372 141 Y HN -0.193 7.716 8.280 -0.581 0.023 0.397 142 P HA -0.042 4.572 4.420 0.030 -0.175 0.252 142 P C -0.734 176.586 177.300 0.033 0.000 1.694 142 P CA -0.141 62.974 63.100 0.025 0.000 1.163 142 P CB -1.521 30.181 31.700 0.003 0.000 1.934 143 G N 2.043 110.858 108.800 0.024 0.000 1.828 143 G HA2 -0.217 3.780 3.960 0.062 0.000 0.128 143 G HA3 -0.217 3.776 3.960 0.054 0.000 0.128 143 G C -1.895 172.938 174.900 -0.111 0.000 2.299 143 G CA -0.007 45.109 45.100 0.026 0.000 1.389 143 G HN -0.054 8.217 8.290 0.019 0.030 0.437 144 K N 4.678 124.958 120.400 -0.199 0.000 2.524 144 K HA -0.185 3.366 4.320 -1.280 0.000 0.279 144 K C 0.659 176.726 176.600 -0.888 0.000 0.993 144 K CA 0.500 56.361 56.287 -0.710 0.000 1.030 144 K CB 0.762 33.078 32.500 -0.305 0.000 0.891 144 K HN -0.027 8.190 8.250 -0.055 0.000 0.488 145 G N 0.000 107.775 108.800 -1.708 0.000 5.446 145 G HA2 0.000 nan 3.960 nan 0.000 0.244 145 G HA3 0.000 3.597 3.960 -0.604 0.000 0.244 145 G CA 0.000 44.634 45.100 -0.777 0.000 0.502 145 G HN 0.000 5.949 8.290 -3.902 0.000 0.925