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 2h3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 2 G C 0.000 174.890 174.900 -0.016 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 A N -0.291 122.518 122.820 -0.018 0.000 2.386 3 A HA 0.257 4.564 4.320 -0.023 0.000 0.246 3 A C -0.268 177.299 177.584 -0.027 0.000 1.089 3 A CA -0.211 51.812 52.037 -0.022 0.000 0.790 3 A CB 0.675 19.662 19.000 -0.022 0.000 1.042 3 A HN -0.058 8.083 8.150 -0.016 0.000 0.497 4 R N -0.394 120.085 120.500 -0.036 0.000 2.491 4 R HA -0.071 4.246 4.340 -0.038 0.000 0.283 4 R C -0.520 175.752 176.300 -0.045 0.000 1.072 4 R CA 0.347 56.420 56.100 -0.045 0.000 1.048 4 R CB 0.223 30.485 30.300 -0.063 0.000 0.983 4 R HN 0.154 8.402 8.270 -0.037 0.000 0.450 5 A N 2.527 125.322 122.820 -0.041 0.000 2.437 5 A HA 0.250 4.650 4.320 -0.039 -0.103 0.288 5 A C -1.212 176.347 177.584 -0.041 0.000 1.201 5 A CA -0.525 51.489 52.037 -0.038 0.000 0.795 5 A CB 2.270 21.254 19.000 -0.028 0.000 1.359 5 A HN 0.108 8.235 8.150 -0.038 0.000 0.435 6 S N -1.376 114.302 115.700 -0.037 0.000 3.795 6 S HA -0.205 4.244 4.470 -0.036 0.000 0.682 6 S C -0.119 174.454 174.600 -0.044 0.000 1.792 6 S CA 0.054 58.231 58.200 -0.039 0.000 1.892 6 S CB 0.482 63.660 63.200 -0.037 0.000 0.343 6 S HN 0.036 8.327 8.310 -0.032 0.000 1.341 7 V N -0.776 119.109 119.914 -0.049 0.000 2.326 7 V HA -0.195 3.921 4.120 -0.008 0.000 0.238 7 V C -1.058 175.039 176.094 0.006 0.000 1.038 7 V CA 2.449 64.730 62.300 -0.033 0.000 1.032 7 V CB 0.402 32.172 31.823 -0.088 0.000 0.675 7 V HN -0.075 8.079 8.190 -0.060 0.000 0.467 8 L N -3.336 117.838 121.223 -0.081 0.000 2.325 8 L HA 0.289 4.889 4.340 0.049 -0.230 0.281 8 L C -0.326 176.519 176.870 -0.042 0.000 1.004 8 L CA -1.862 52.939 54.840 -0.065 0.000 0.823 8 L CB 1.578 43.497 42.059 -0.234 0.000 1.236 8 L HN -0.531 7.619 8.230 -0.133 0.000 0.415 9 S N 4.101 119.799 115.700 -0.003 0.000 2.625 9 S HA 0.053 4.514 4.470 -0.014 0.000 0.258 9 S C 1.598 176.200 174.600 0.002 0.000 1.256 9 S CA -0.535 57.662 58.200 -0.004 0.000 0.983 9 S CB 2.317 65.518 63.200 0.002 0.000 1.032 9 S HN 0.295 8.956 8.310 0.025 -0.336 0.572 10 G N 0.090 108.894 108.800 0.006 0.000 2.491 10 G HA2 -0.290 3.679 3.960 0.015 0.000 0.218 10 G HA3 -0.290 3.677 3.960 0.012 0.000 0.218 10 G C 1.346 176.261 174.900 0.025 0.000 1.180 10 G CA 1.870 46.978 45.100 0.014 0.000 0.774 10 G HN 0.445 8.736 8.290 0.002 0.000 0.562 11 G N 1.099 109.912 108.800 0.023 0.000 2.421 11 G HA2 -0.311 3.666 3.960 0.028 0.000 0.216 11 G HA3 -0.311 3.663 3.960 0.023 0.000 0.216 11 G C 1.210 176.136 174.900 0.042 0.000 1.171 11 G CA 1.411 46.528 45.100 0.028 0.000 0.775 11 G HN -0.529 7.771 8.290 0.017 0.000 0.543 12 E N 1.831 122.055 120.200 0.041 0.000 2.085 12 E HA -0.401 3.983 4.350 0.057 0.000 0.194 12 E C 2.405 179.063 176.600 0.097 0.000 0.994 12 E CA 2.381 58.814 56.400 0.054 0.000 0.801 12 E CB -0.284 29.438 29.700 0.036 0.000 0.743 12 E HN -0.827 7.553 8.360 0.033 0.000 0.453 13 L N -0.141 121.123 121.223 0.068 0.000 2.079 13 L HA -0.441 3.973 4.340 0.124 0.000 0.210 13 L C 1.482 178.456 176.870 0.174 0.000 1.081 13 L CA 3.123 58.030 54.840 0.111 0.000 0.752 13 L CB -0.136 41.954 42.059 0.052 0.000 0.896 13 L HN 0.458 8.595 8.230 0.036 0.114 0.433 14 D N -0.527 119.939 120.400 0.110 0.000 2.087 14 D HA -0.312 4.382 4.640 0.091 0.000 0.192 14 D C 2.559 178.920 176.300 0.102 0.000 0.993 14 D CA 3.659 57.714 54.000 0.092 0.000 0.828 14 D CB -0.355 40.479 40.800 0.057 0.000 0.968 14 D HN -0.530 7.786 8.370 0.081 0.102 0.448 15 K N -0.202 120.256 120.400 0.096 0.000 2.097 15 K HA -0.232 4.114 4.320 0.044 0.000 0.206 15 K C 2.012 178.671 176.600 0.098 0.000 1.049 15 K CA 3.135 59.466 56.287 0.073 0.000 0.933 15 K CB -0.231 32.299 32.500 0.050 0.000 0.717 15 K HN -0.759 7.544 8.250 0.088 0.000 0.442 16 W N -0.156 121.125 121.300 -0.032 0.000 2.333 16 W HA -0.431 4.164 4.660 -0.108 0.000 0.316 16 W C 0.933 177.482 176.519 0.049 0.000 1.215 16 W CA 3.401 60.721 57.345 -0.042 0.000 1.278 16 W CB 0.106 29.539 29.460 -0.045 0.000 1.154 16 W HN 0.249 8.416 8.180 0.294 0.189 0.486 17 E N -3.330 116.985 120.200 0.192 0.000 2.204 17 E HA -0.309 4.349 4.350 0.094 -0.251 0.195 17 E C 2.319 178.927 176.600 0.014 0.000 0.990 17 E CA 2.485 58.948 56.400 0.104 0.000 0.821 17 E CB -0.278 29.511 29.700 0.149 0.000 0.750 17 E HN -0.516 8.032 8.360 0.314 0.000 0.477 18 K N -1.677 118.726 120.400 0.006 0.000 2.044 18 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 18 K C 0.959 177.535 176.600 -0.040 0.000 1.049 18 K CA 1.301 57.581 56.287 -0.011 0.000 0.945 18 K CB 0.436 32.935 32.500 -0.001 0.000 0.724 18 K HN -0.875 7.238 8.250 0.033 0.156 0.440 19 I N -0.005 120.517 120.570 -0.081 0.000 2.845 19 I HA -0.348 4.001 4.170 -0.058 -0.214 0.296 19 I C -0.472 175.662 176.117 0.028 0.000 1.216 19 I CA 2.260 63.513 61.300 -0.078 0.000 1.438 19 I CB -0.152 37.708 38.000 -0.233 0.000 1.342 19 I HN -0.283 7.868 8.210 -0.098 0.000 0.577 20 R N 3.951 124.457 120.500 0.010 0.000 2.604 20 R HA 0.243 4.498 4.340 -0.142 0.000 0.287 20 R C 0.850 177.066 176.300 -0.139 0.000 0.970 20 R CA -1.367 54.683 56.100 -0.082 0.000 0.946 20 R CB 1.806 32.052 30.300 -0.091 0.000 1.127 20 R HN 0.123 8.386 8.270 -0.012 0.000 0.473 21 L N -0.153 120.789 121.223 -0.469 0.000 2.127 21 L HA -0.228 3.754 4.340 -0.597 0.000 0.211 21 L C 0.387 177.122 176.870 -0.226 0.000 1.089 21 L CA 2.858 57.375 54.840 -0.539 0.000 0.757 21 L CB 0.248 41.888 42.059 -0.699 0.000 0.899 21 L HN -0.275 7.640 8.230 -0.525 0.000 0.434 22 R N -5.837 114.559 120.500 -0.174 0.000 2.854 22 R HA 0.329 4.614 4.340 -0.092 0.000 0.271 22 R C -1.521 174.734 176.300 -0.074 0.000 0.994 22 R CA -2.613 53.423 56.100 -0.107 0.000 0.945 22 R CB 2.174 32.413 30.300 -0.101 0.000 1.194 22 R HN -0.634 7.502 8.270 -0.194 0.017 0.476 23 P HA -0.050 4.489 4.420 -0.035 -0.140 0.219 23 P C -0.351 176.928 177.300 -0.034 0.000 1.150 23 P CA 1.111 64.190 63.100 -0.036 0.000 0.814 23 P CB 0.526 32.213 31.700 -0.023 0.000 0.787 24 G N -2.849 105.929 108.800 -0.037 0.000 4.828 24 G HA2 0.206 4.148 3.960 -0.031 0.000 0.294 24 G HA3 0.206 4.151 3.960 -0.026 0.000 0.294 24 G C -1.098 173.778 174.900 -0.041 0.000 1.288 24 G CA -0.554 44.526 45.100 -0.033 0.000 0.987 24 G HN -0.461 7.806 8.290 -0.039 0.000 0.587 25 G N -1.333 107.434 108.800 -0.056 0.000 2.938 25 G HA2 0.359 4.286 3.960 -0.055 0.000 0.258 25 G HA3 0.359 4.269 3.960 -0.084 0.000 0.258 25 G C -1.671 173.191 174.900 -0.062 0.000 1.356 25 G CA -0.681 44.380 45.100 -0.065 0.000 1.052 25 G HN -0.855 7.399 8.290 -0.061 0.000 0.550 26 K N -0.395 119.964 120.400 -0.067 0.000 3.165 26 K HA 0.129 4.418 4.320 -0.053 0.000 0.206 26 K C -1.654 174.906 176.600 -0.066 0.000 1.123 26 K CA 0.364 56.617 56.287 -0.057 0.000 0.978 26 K CB 0.522 32.997 32.500 -0.041 0.000 0.749 26 K HN 0.041 8.246 8.250 -0.074 0.000 0.454 27 K N 1.088 121.430 120.400 -0.096 0.000 2.756 27 K HA 0.253 4.530 4.320 -0.070 0.000 0.218 27 K C -0.875 175.634 176.600 -0.152 0.000 1.057 27 K CA -0.259 55.963 56.287 -0.107 0.000 1.056 27 K CB 0.338 32.762 32.500 -0.126 0.000 1.235 27 K HN -0.143 8.040 8.250 -0.111 0.000 0.547 28 Q N 3.045 122.787 119.800 -0.096 0.000 2.700 28 Q HA -0.235 4.030 4.340 -0.125 0.000 0.232 28 Q C -0.044 175.896 176.000 -0.100 0.000 1.110 28 Q CA 1.004 56.750 55.803 -0.096 0.000 1.026 28 Q CB 0.530 29.246 28.738 -0.035 0.000 1.311 28 Q HN 0.110 8.342 8.270 -0.063 0.000 0.583 29 Y N -0.756 119.442 120.300 -0.170 0.000 2.301 29 Y HA -0.124 4.528 4.550 0.170 0.000 0.328 29 Y C -0.659 175.238 175.900 -0.005 0.000 1.242 29 Y CA 1.911 59.908 58.100 -0.172 0.000 1.323 29 Y CB 1.375 39.243 38.460 -0.986 0.000 1.266 29 Y HN 0.108 8.373 8.280 -0.025 0.000 0.527 30 K N 0.192 120.828 120.400 0.394 0.000 2.522 30 K HA 0.295 4.845 4.320 0.383 0.000 0.275 30 K C 0.121 176.963 176.600 0.403 0.000 1.006 30 K CA -2.184 54.267 56.287 0.273 0.000 0.890 30 K CB 3.720 36.190 32.500 -0.050 0.000 1.475 30 K HN 0.225 8.910 8.250 0.726 0.000 0.441 31 L N 3.036 124.407 121.223 0.246 0.000 2.129 31 L HA -0.396 4.005 4.340 0.103 0.000 0.212 31 L C 1.638 178.568 176.870 0.100 0.000 1.087 31 L CA 3.864 58.782 54.840 0.131 0.000 0.757 31 L CB -0.041 42.049 42.059 0.050 0.000 0.896 31 L HN 0.626 8.973 8.230 0.195 0.000 0.434 32 K N -1.773 118.620 120.400 -0.011 0.000 2.113 32 K HA -0.414 3.940 4.320 0.056 0.000 0.208 32 K C 2.398 179.072 176.600 0.124 0.000 1.047 32 K CA 3.402 59.676 56.287 -0.021 0.000 0.928 32 K CB -0.443 31.962 32.500 -0.159 0.000 0.716 32 K HN 0.352 8.536 8.250 -0.061 0.030 0.446 33 H N -2.165 117.107 119.070 0.336 0.000 2.436 33 H HA -0.162 4.571 4.556 0.296 0.000 0.294 33 H C 2.403 178.017 175.328 0.477 0.000 1.048 33 H CA 3.089 59.383 56.048 0.410 0.000 1.353 33 H CB 0.197 30.275 29.762 0.527 0.000 1.414 33 H HN -0.208 7.836 8.280 -0.187 0.123 0.536 34 I N -0.641 120.196 120.570 0.444 0.000 2.315 34 I HA -0.404 3.869 4.170 0.172 0.000 0.248 34 I C 1.545 177.760 176.117 0.164 0.000 1.117 34 I CA 3.272 64.667 61.300 0.159 0.000 1.404 34 I CB -0.383 37.508 38.000 -0.182 0.000 1.071 34 I HN -0.891 7.477 8.210 0.428 0.099 0.419 35 V N -0.671 119.349 119.914 0.177 0.000 2.488 35 V HA -0.303 3.865 4.120 0.079 0.000 0.246 35 V C 1.124 177.332 176.094 0.190 0.000 1.046 35 V CA 2.921 65.302 62.300 0.135 0.000 1.053 35 V CB -0.670 31.212 31.823 0.097 0.000 0.679 35 V HN 0.051 8.354 8.190 0.189 0.000 0.458 36 W N 1.246 122.606 121.300 0.101 0.000 2.350 36 W HA -0.475 4.229 4.660 0.074 0.000 0.289 36 W C 0.865 177.447 176.519 0.106 0.000 1.215 36 W CA 4.112 61.520 57.345 0.106 0.000 1.236 36 W CB -0.106 29.446 29.460 0.154 0.000 1.130 36 W HN -0.243 8.213 8.180 0.460 0.000 0.541 37 A N -3.093 119.986 122.820 0.431 0.000 1.975 37 A HA -0.300 4.006 4.320 -0.023 0.000 0.215 37 A C 1.226 178.829 177.584 0.032 0.000 1.170 37 A CA 2.472 54.650 52.037 0.235 0.000 0.656 37 A CB -0.463 18.805 19.000 0.445 0.000 0.821 37 A HN -0.539 7.919 8.150 0.546 0.020 0.449 38 S N -0.136 115.595 115.700 0.051 0.000 2.399 38 S HA -0.329 4.154 4.470 0.022 0.000 0.231 38 S C 1.817 176.381 174.600 -0.059 0.000 1.022 38 S CA 3.664 61.868 58.200 0.007 0.000 0.983 38 S CB -0.277 62.932 63.200 0.016 0.000 0.803 38 S HN -0.554 7.729 8.310 0.112 0.094 0.480 39 R N 0.481 120.909 120.500 -0.120 0.000 2.161 39 R HA -0.091 4.175 4.340 -0.123 0.000 0.213 39 R C 1.781 177.921 176.300 -0.266 0.000 1.055 39 R CA 2.577 58.574 56.100 -0.173 0.000 0.996 39 R CB 0.064 30.256 30.300 -0.179 0.000 0.901 39 R HN -0.388 7.793 8.270 -0.113 0.022 0.456 40 E N -0.659 119.320 120.200 -0.368 0.000 2.230 40 E HA -0.119 3.940 4.350 -0.485 0.000 0.192 40 E C 1.997 178.439 176.600 -0.264 0.000 0.987 40 E CA 1.973 58.107 56.400 -0.443 0.000 0.841 40 E CB -0.127 29.175 29.700 -0.665 0.000 0.783 40 E HN -0.599 7.429 8.360 -0.372 0.109 0.481 41 L N -0.490 120.679 121.223 -0.090 0.000 2.027 41 L HA -0.322 4.144 4.340 0.210 0.000 0.206 41 L C 1.751 178.626 176.870 0.008 0.000 1.074 41 L CA 3.218 58.091 54.840 0.055 0.000 0.745 41 L CB -0.076 42.023 42.059 0.067 0.000 0.898 41 L HN 0.264 8.405 8.230 -0.105 0.026 0.433 42 E N -2.048 118.120 120.200 -0.053 0.000 2.209 42 E HA -0.341 4.059 4.350 -0.016 -0.060 0.196 42 E C 2.891 179.434 176.600 -0.094 0.000 0.993 42 E CA 2.992 59.359 56.400 -0.054 0.000 0.819 42 E CB -0.526 29.135 29.700 -0.064 0.000 0.745 42 E HN -0.759 7.560 8.360 -0.069 0.000 0.477 43 R N -2.435 117.940 120.500 -0.209 0.000 2.148 43 R HA -0.163 4.051 4.340 -0.210 0.000 0.223 43 R C 1.410 177.535 176.300 -0.292 0.000 1.088 43 R CA 1.611 57.522 56.100 -0.316 0.000 0.985 43 R CB -0.201 29.786 30.300 -0.522 0.000 0.880 43 R HN -0.383 7.598 8.270 -0.242 0.144 0.451 44 F N -1.444 118.487 119.950 -0.032 0.000 2.713 44 F HA 0.110 4.628 4.527 -0.014 0.000 0.294 44 F C -0.683 175.110 175.800 -0.011 0.000 1.152 44 F CA -1.605 56.385 58.000 -0.017 0.000 1.385 44 F CB -1.081 37.914 39.000 -0.009 0.000 0.981 44 F HN -0.388 7.691 8.300 -0.103 0.159 0.514 45 A N -2.877 120.010 122.820 0.112 0.000 2.847 45 A HA -0.398 3.944 4.320 0.037 0.000 0.263 45 A C -1.483 176.142 177.584 0.069 0.000 1.391 45 A CA 1.343 53.422 52.037 0.070 0.000 0.866 45 A CB -1.981 17.061 19.000 0.071 0.000 1.057 45 A HN -0.329 7.744 8.150 0.046 0.105 0.673 46 V N -1.201 118.764 119.914 0.085 0.000 2.350 46 V HA 0.012 4.165 4.120 0.055 0.000 0.285 46 V C -0.934 175.186 176.094 0.044 0.000 1.014 46 V CA -1.153 61.189 62.300 0.071 0.000 0.831 46 V CB 0.913 32.797 31.823 0.103 0.000 1.000 46 V HN -0.501 7.703 8.190 0.100 0.045 0.433 47 N N 8.751 127.467 118.700 0.028 0.000 2.454 47 N HA 0.018 4.761 4.740 0.006 0.000 0.254 47 N C -0.188 175.333 175.510 0.019 0.000 1.228 47 N CA -1.132 51.926 53.050 0.014 0.000 0.900 47 N CB -0.192 38.300 38.487 0.009 0.000 1.089 47 N HN 0.544 8.941 8.380 0.028 0.000 0.449 48 P HA 0.001 4.437 4.420 0.026 0.000 0.234 48 P C 0.837 178.145 177.300 0.013 0.000 1.167 48 P CA 1.460 64.568 63.100 0.013 0.000 0.763 48 P CB 0.203 31.903 31.700 0.000 0.000 0.835 49 G N -1.060 107.744 108.800 0.006 0.000 2.509 49 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.218 49 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.218 49 G C 1.041 175.944 174.900 0.004 0.000 1.124 49 G CA 1.118 46.218 45.100 -0.001 0.000 0.776 49 G HN 0.391 8.612 8.290 0.006 0.073 0.547 50 L N -0.218 121.017 121.223 0.020 0.000 2.313 50 L HA -0.162 4.190 4.340 0.020 0.000 0.214 50 L C 1.827 178.731 176.870 0.057 0.000 1.119 50 L CA 1.159 56.018 54.840 0.032 0.000 0.809 50 L CB -0.224 41.860 42.059 0.041 0.000 0.933 50 L HN -0.695 7.499 8.230 0.024 0.050 0.449 51 L N -3.284 117.977 121.223 0.063 0.000 2.191 51 L HA -0.252 4.166 4.340 0.131 0.000 0.212 51 L C 0.635 177.593 176.870 0.147 0.000 1.103 51 L CA 2.038 56.940 54.840 0.103 0.000 0.769 51 L CB -0.103 41.998 42.059 0.069 0.000 0.908 51 L HN -0.555 7.561 8.230 0.047 0.141 0.438 52 E N -6.390 113.830 120.200 0.033 0.000 2.394 52 E HA 0.079 4.399 4.350 -0.050 0.000 0.191 52 E C -0.699 175.751 176.600 -0.249 0.000 1.044 52 E CA -1.055 55.291 56.400 -0.090 0.000 0.939 52 E CB -0.224 29.431 29.700 -0.076 0.000 1.089 52 E HN -0.707 7.626 8.360 0.014 0.035 0.456 53 T N -2.980 111.486 114.554 -0.147 0.000 2.881 53 T HA 0.299 4.526 4.350 -0.206 0.000 0.291 53 T C 0.375 175.078 174.700 0.005 0.000 0.990 53 T CA -1.287 60.742 62.100 -0.119 0.000 0.976 53 T CB 3.112 71.960 68.868 -0.033 0.000 0.970 53 T HN -0.488 7.567 8.240 -0.007 0.181 0.438 54 S N 6.162 121.850 115.700 -0.020 0.000 2.440 54 S HA -0.443 4.212 4.470 0.309 0.000 0.238 54 S C 1.756 176.498 174.600 0.236 0.000 1.010 54 S CA 3.123 61.419 58.200 0.160 0.000 0.972 54 S CB -0.220 63.021 63.200 0.068 0.000 0.774 54 S HN 0.652 8.885 8.310 -0.128 0.000 0.501 55 E N 0.629 120.903 120.200 0.124 0.000 2.060 55 E HA -0.136 4.295 4.350 0.134 0.000 0.189 55 E C 1.830 178.481 176.600 0.085 0.000 0.974 55 E CA 1.969 58.432 56.400 0.104 0.000 0.808 55 E CB -0.219 29.513 29.700 0.054 0.000 0.768 55 E HN 0.248 8.603 8.360 0.064 0.043 0.453 56 G N -0.171 108.671 108.800 0.070 0.000 2.476 56 G HA2 -0.367 3.615 3.960 0.037 0.000 0.218 56 G HA3 -0.367 3.741 3.960 0.053 -0.116 0.218 56 G C 1.088 176.022 174.900 0.057 0.000 1.164 56 G CA 2.173 47.306 45.100 0.055 0.000 0.768 56 G HN -0.142 8.184 8.290 0.060 0.000 0.560 57 C N 0.032 119.400 119.300 0.115 0.000 2.401 57 C HA -0.487 4.014 4.460 0.068 0.000 0.276 57 C C 1.937 176.844 174.990 -0.138 0.000 1.233 57 C CA 4.702 63.770 59.018 0.084 0.000 1.753 57 C CB -0.223 27.701 27.740 0.307 0.000 2.029 57 C HN -0.163 8.168 8.230 0.169 0.000 0.478 58 R N -1.753 118.633 120.500 -0.188 0.000 2.096 58 R HA -0.351 3.543 4.340 -0.744 0.000 0.235 58 R C 2.285 178.490 176.300 -0.157 0.000 1.127 58 R CA 3.482 59.368 56.100 -0.357 0.000 0.968 58 R CB -0.403 29.811 30.300 -0.144 0.000 0.861 58 R HN -0.353 7.846 8.270 0.026 0.087 0.440 59 Q N -1.035 118.728 119.800 -0.061 0.000 2.049 59 Q HA -0.228 4.096 4.340 -0.027 0.000 0.198 59 Q C 2.670 178.660 176.000 -0.017 0.000 0.971 59 Q CA 2.689 58.477 55.803 -0.026 0.000 0.833 59 Q CB -0.113 28.625 28.738 -0.001 0.000 0.896 59 Q HN -0.755 7.382 8.270 -0.032 0.114 0.434 60 I N -0.130 120.435 120.570 -0.007 0.000 2.264 60 I HA -0.489 3.694 4.170 0.021 0.000 0.248 60 I C 2.207 178.344 176.117 0.033 0.000 1.111 60 I CA 3.973 65.284 61.300 0.018 0.000 1.382 60 I CB -0.108 37.918 38.000 0.043 0.000 1.060 60 I HN 0.307 8.512 8.210 -0.008 0.000 0.418 61 L N -3.255 117.972 121.223 0.006 0.000 2.217 61 L HA -0.288 4.203 4.340 0.253 0.000 0.211 61 L C 2.048 178.994 176.870 0.127 0.000 1.107 61 L CA 2.268 57.172 54.840 0.108 0.000 0.783 61 L CB -0.672 41.348 42.059 -0.065 0.000 0.919 61 L HN -0.043 8.135 8.230 -0.064 0.014 0.442 62 G N -2.798 106.016 108.800 0.024 0.000 2.534 62 G HA2 -0.241 3.731 3.960 0.020 0.000 0.217 62 G HA3 -0.241 3.714 3.960 -0.007 0.000 0.217 62 G C -0.106 174.790 174.900 -0.006 0.000 1.128 62 G CA 1.337 46.442 45.100 0.009 0.000 0.784 62 G HN -0.415 7.715 8.290 -0.011 0.153 0.542 63 Q N -0.216 119.579 119.800 -0.009 0.000 2.339 63 Q HA -0.033 4.281 4.340 -0.044 0.000 0.205 63 Q C 0.644 176.602 176.000 -0.070 0.000 0.925 63 Q CA 2.231 58.009 55.803 -0.042 0.000 0.898 63 Q CB 0.687 29.394 28.738 -0.051 0.000 1.013 63 Q HN -0.621 7.499 8.270 0.007 0.154 0.504 64 L N -2.225 118.975 121.223 -0.038 0.000 2.354 64 L HA -0.071 4.195 4.340 -0.123 0.000 0.212 64 L C 1.417 178.139 176.870 -0.247 0.000 1.091 64 L CA 1.323 56.110 54.840 -0.088 0.000 0.828 64 L CB -0.178 41.919 42.059 0.062 0.000 0.973 64 L HN -0.774 7.371 8.230 0.025 0.100 0.461 65 Q N -1.216 118.454 119.800 -0.217 0.000 1.985 65 Q HA -0.177 3.717 4.340 -0.743 0.000 0.207 65 Q C 0.327 176.193 176.000 -0.223 0.000 0.996 65 Q CA 4.068 59.676 55.803 -0.324 0.000 0.851 65 Q CB -0.905 27.788 28.738 -0.075 0.000 0.921 65 Q HN -0.124 8.021 8.270 -0.046 0.097 0.418 66 P HA -0.061 4.314 4.420 -0.074 0.000 0.226 66 P C 0.026 177.272 177.300 -0.090 0.000 1.153 66 P CA 1.649 64.697 63.100 -0.086 0.000 0.777 66 P CB -0.286 31.380 31.700 -0.058 0.000 0.794 67 S N -3.352 112.279 115.700 -0.116 0.000 2.573 67 S HA 0.184 4.608 4.470 -0.077 0.000 0.244 67 S C -0.186 174.349 174.600 -0.108 0.000 0.984 67 S CA -0.562 57.577 58.200 -0.102 0.000 1.001 67 S CB -0.607 62.526 63.200 -0.112 0.000 0.788 67 S HN -0.329 7.727 8.310 -0.138 0.171 0.456 68 L N 0.870 122.013 121.223 -0.133 0.000 2.131 68 L HA -0.248 4.018 4.340 -0.123 0.000 0.206 68 L C 2.103 178.962 176.870 -0.018 0.000 1.087 68 L CA 2.910 57.681 54.840 -0.114 0.000 0.767 68 L CB 0.003 41.954 42.059 -0.179 0.000 0.917 68 L HN -0.786 7.267 8.230 -0.143 0.091 0.441 69 Q N -1.772 118.015 119.800 -0.022 0.000 2.049 69 Q HA -0.161 4.182 4.340 0.005 0.000 0.198 69 Q C 1.106 177.101 176.000 -0.010 0.000 0.971 69 Q CA 2.141 57.938 55.803 -0.011 0.000 0.833 69 Q CB 0.138 28.860 28.738 -0.026 0.000 0.896 69 Q HN 0.337 8.581 8.270 -0.043 0.000 0.434 70 T N -2.041 112.501 114.554 -0.019 0.000 3.273 70 T HA 0.109 4.456 4.350 -0.005 0.000 0.254 70 T C -0.717 173.977 174.700 -0.010 0.000 1.002 70 T CA -0.472 61.620 62.100 -0.013 0.000 0.913 70 T CB -0.612 68.245 68.868 -0.019 0.000 1.056 70 T HN -0.183 8.039 8.240 -0.031 0.000 0.576 71 G N 1.247 110.043 108.800 -0.007 0.000 2.343 71 G HA2 0.247 4.202 3.960 -0.008 0.000 0.319 71 G HA3 0.247 4.329 3.960 -0.013 -0.131 0.319 71 G C -0.726 174.197 174.900 0.040 0.000 1.126 71 G CA -1.041 44.059 45.100 0.001 0.000 0.889 71 G HN -0.860 7.232 8.290 -0.005 0.195 0.457 72 S N 4.433 120.171 115.700 0.062 0.000 2.641 72 S HA -0.078 4.434 4.470 0.070 0.000 0.251 72 S C 1.513 176.179 174.600 0.110 0.000 1.332 72 S CA 0.007 58.259 58.200 0.087 0.000 0.968 72 S CB 1.038 64.302 63.200 0.107 0.000 0.987 72 S HN 0.011 8.356 8.310 0.059 0.000 0.587 73 E N 0.130 120.399 120.200 0.115 0.000 2.118 73 E HA -0.371 4.041 4.350 0.103 0.000 0.195 73 E C 1.989 178.704 176.600 0.192 0.000 0.992 73 E CA 2.903 59.378 56.400 0.126 0.000 0.804 73 E CB -0.647 29.118 29.700 0.109 0.000 0.741 73 E HN 0.643 9.066 8.360 0.103 0.000 0.458 74 E N -0.897 119.451 120.200 0.247 0.000 2.077 74 E HA -0.261 4.399 4.350 0.516 0.000 0.193 74 E C 2.124 178.951 176.600 0.379 0.000 0.989 74 E CA 3.121 59.748 56.400 0.379 0.000 0.800 74 E CB -0.679 29.222 29.700 0.334 0.000 0.746 74 E HN 0.384 8.853 8.360 0.209 0.017 0.452 75 L N -0.579 120.794 121.223 0.249 0.000 2.017 75 L HA -0.361 4.084 4.340 0.175 0.000 0.208 75 L C 1.528 178.506 176.870 0.179 0.000 1.073 75 L CA 3.145 58.084 54.840 0.165 0.000 0.745 75 L CB -0.168 41.918 42.059 0.044 0.000 0.894 75 L HN -0.556 7.716 8.230 0.210 0.085 0.432 76 R N -1.280 119.310 120.500 0.150 0.000 2.083 76 R HA -0.418 3.988 4.340 0.111 0.000 0.237 76 R C 2.319 178.712 176.300 0.154 0.000 1.137 76 R CA 3.029 59.206 56.100 0.127 0.000 0.951 76 R CB -0.280 30.075 30.300 0.090 0.000 0.851 76 R HN -0.338 8.015 8.270 0.139 0.000 0.434 77 S N -0.253 115.543 115.700 0.159 0.000 2.383 77 S HA -0.329 4.128 4.470 -0.022 0.000 0.229 77 S C 1.888 176.625 174.600 0.229 0.000 1.030 77 S CA 3.706 61.956 58.200 0.082 0.000 1.002 77 S CB -0.459 62.702 63.200 -0.066 0.000 0.829 77 S HN -0.233 8.188 8.310 0.184 0.000 0.467 78 L N 2.720 124.186 121.223 0.404 0.000 1.976 78 L HA -0.330 4.330 4.340 0.533 0.000 0.209 78 L C 1.785 178.827 176.870 0.287 0.000 1.071 78 L CA 2.909 57.998 54.840 0.416 0.000 0.746 78 L CB -1.118 41.165 42.059 0.372 0.000 0.890 78 L HN -0.405 7.982 8.230 0.417 0.093 0.432 79 Y N -0.816 119.552 120.300 0.112 0.000 2.298 79 Y HA -0.520 4.057 4.550 0.045 0.000 0.287 79 Y C 2.174 178.103 175.900 0.047 0.000 1.164 79 Y CA 3.449 61.579 58.100 0.050 0.000 1.229 79 Y CB -0.105 38.358 38.460 0.005 0.000 0.977 79 Y HN 0.124 8.614 8.280 0.350 0.000 0.538 80 N N -1.419 117.348 118.700 0.112 0.000 2.092 80 N HA -0.309 4.417 4.740 -0.022 0.000 0.189 80 N C 1.998 177.551 175.510 0.072 0.000 1.040 80 N CA 3.040 56.115 53.050 0.041 0.000 0.845 80 N CB -0.573 37.937 38.487 0.039 0.000 1.017 80 N HN -0.542 7.817 8.380 0.185 0.131 0.426 81 T N 4.011 118.671 114.554 0.177 0.000 2.674 81 T HA -0.268 4.261 4.350 0.299 0.000 0.265 81 T C 2.127 176.943 174.700 0.194 0.000 1.039 81 T CA 4.580 66.849 62.100 0.282 0.000 1.150 81 T CB -0.317 68.806 68.868 0.425 0.000 0.864 81 T HN -0.177 8.173 8.240 0.184 0.000 0.427 82 I N -0.318 120.336 120.570 0.140 0.000 2.423 82 I HA -0.405 3.833 4.170 0.113 0.000 0.254 82 I C 1.957 178.075 176.117 0.001 0.000 1.151 82 I CA 3.716 65.061 61.300 0.075 0.000 1.421 82 I CB -0.591 37.438 38.000 0.049 0.000 1.079 82 I HN 0.406 8.718 8.210 0.170 0.000 0.431 83 A N 0.383 123.146 122.820 -0.095 0.000 1.832 83 A HA -0.268 3.978 4.320 -0.124 0.000 0.214 83 A C 1.543 179.109 177.584 -0.030 0.000 1.204 83 A CA 3.194 55.152 52.037 -0.131 0.000 0.606 83 A CB -0.653 18.186 19.000 -0.269 0.000 0.849 83 A HN -0.916 7.022 8.150 -0.094 0.155 0.445 84 V N -0.756 119.106 119.914 -0.087 0.000 2.380 84 V HA -0.423 3.608 4.120 -0.149 0.000 0.251 84 V C 2.531 178.623 176.094 -0.003 0.000 1.063 84 V CA 4.109 66.311 62.300 -0.164 0.000 1.055 84 V CB -0.871 30.587 31.823 -0.608 0.000 0.657 84 V HN -0.431 7.699 8.190 -0.100 0.000 0.455 85 L N -1.231 120.074 121.223 0.137 0.000 2.044 85 L HA -0.325 4.042 4.340 0.045 0.000 0.205 85 L C 1.364 178.104 176.870 -0.217 0.000 1.075 85 L CA 3.354 58.193 54.840 -0.002 0.000 0.747 85 L CB -0.126 41.894 42.059 -0.066 0.000 0.903 85 L HN -0.189 8.110 8.230 0.141 0.015 0.435 86 Y N 0.202 120.404 120.300 -0.164 0.000 2.081 86 Y HA -0.481 4.028 4.550 -0.067 0.000 0.280 86 Y C 1.843 177.687 175.900 -0.092 0.000 1.163 86 Y CA 3.134 61.172 58.100 -0.104 0.000 1.135 86 Y CB -0.472 37.953 38.460 -0.058 0.000 0.970 86 Y HN -0.396 7.849 8.280 0.123 0.109 0.498 87 C N -3.435 115.752 119.300 -0.188 0.000 2.403 87 C HA -0.439 3.801 4.460 -0.367 0.000 0.279 87 C C 2.139 176.990 174.990 -0.231 0.000 1.269 87 C CA 5.394 64.266 59.018 -0.243 0.000 1.774 87 C CB -1.268 26.413 27.740 -0.098 0.000 1.993 87 C HN 0.206 8.443 8.230 0.011 0.000 0.496 88 V N -0.338 119.447 119.914 -0.215 0.000 2.379 88 V HA -0.257 3.804 4.120 -0.098 0.000 0.245 88 V C 1.662 177.687 176.094 -0.115 0.000 1.044 88 V CA 2.891 65.093 62.300 -0.164 0.000 1.036 88 V CB -0.434 31.286 31.823 -0.171 0.000 0.664 88 V HN -0.371 7.532 8.190 -0.222 0.153 0.453 89 H N -3.645 115.342 119.070 -0.139 0.000 2.524 89 H HA -0.046 4.457 4.556 -0.089 0.000 0.282 89 H C 0.863 176.073 175.328 -0.197 0.000 1.016 89 H CA 1.220 57.188 56.048 -0.134 0.000 1.270 89 H CB -0.639 29.071 29.762 -0.086 0.000 1.394 89 H HN -0.612 7.339 8.280 -0.404 0.086 0.568 90 Q N -2.834 116.832 119.800 -0.224 0.000 2.225 90 Q HA 0.044 4.285 4.340 -0.164 0.000 0.193 90 Q C 1.063 176.981 176.000 -0.137 0.000 0.990 90 Q CA 1.302 56.958 55.803 -0.244 0.000 0.841 90 Q CB 2.219 30.669 28.738 -0.480 0.000 0.941 90 Q HN -0.376 7.548 8.270 -0.318 0.155 0.516 91 R N -4.741 115.673 120.500 -0.143 0.000 2.096 91 R HA -0.010 4.293 4.340 -0.062 0.000 0.046 91 R C -1.064 175.191 176.300 -0.075 0.000 0.822 91 R CA 0.617 56.668 56.100 -0.081 0.000 3.157 91 R CB 1.148 31.413 30.300 -0.059 0.000 1.108 91 R HN -0.487 7.663 8.270 -0.201 0.000 0.542 92 I N 2.168 122.682 120.570 -0.094 0.000 2.826 92 I HA -0.115 4.027 4.170 -0.047 0.000 0.295 92 I C -1.247 174.832 176.117 -0.063 0.000 1.213 92 I CA 0.814 62.073 61.300 -0.068 0.000 1.436 92 I CB 0.500 38.462 38.000 -0.064 0.000 1.348 92 I HN -0.391 7.743 8.210 -0.127 0.000 0.570 93 D N 4.876 125.249 120.400 -0.044 0.000 3.068 93 D HA 0.066 4.680 4.640 -0.044 0.000 0.327 93 D C -0.472 175.805 176.300 -0.037 0.000 1.361 93 D CA -2.098 51.879 54.000 -0.038 0.000 0.877 93 D CB -0.243 40.541 40.800 -0.026 0.000 1.088 93 D HN -0.001 8.348 8.370 -0.036 0.000 0.489 94 V N -2.960 116.928 119.914 -0.045 0.000 3.367 94 V HA -0.203 3.997 4.120 -0.031 -0.098 0.304 94 V C -0.506 175.560 176.094 -0.046 0.000 1.131 94 V CA 0.067 62.342 62.300 -0.042 0.000 1.233 94 V CB 0.544 32.339 31.823 -0.046 0.000 1.021 94 V HN -0.532 7.571 8.190 -0.051 0.056 0.497 95 K N 1.307 121.684 120.400 -0.038 0.000 2.308 95 K HA 0.024 4.321 4.320 -0.039 0.000 0.197 95 K C -0.896 175.681 176.600 -0.038 0.000 1.049 95 K CA 0.794 57.059 56.287 -0.036 0.000 0.991 95 K CB 1.624 34.108 32.500 -0.026 0.000 0.836 95 K HN 0.114 8.627 8.250 -0.032 -0.281 0.500 96 D N -5.973 114.405 120.400 -0.036 0.000 2.592 96 D HA 0.651 5.460 4.640 -0.010 -0.175 0.263 96 D C 0.662 176.949 176.300 -0.022 0.000 1.132 96 D CA -1.718 52.267 54.000 -0.024 0.000 0.996 96 D CB 3.240 44.021 40.800 -0.031 0.000 1.442 96 D HN -0.880 7.468 8.370 -0.036 0.000 0.486 97 T N 0.231 114.788 114.554 0.006 0.000 2.821 97 T HA -0.295 4.043 4.350 -0.020 0.000 0.267 97 T C 1.453 176.131 174.700 -0.038 0.000 1.046 97 T CA 3.469 65.568 62.100 -0.003 0.000 1.139 97 T CB -0.136 68.747 68.868 0.026 0.000 0.871 97 T HN 0.130 8.377 8.240 0.012 0.000 0.454 98 K N 1.953 122.330 120.400 -0.039 0.000 2.009 98 K HA -0.396 3.889 4.320 -0.058 0.000 0.210 98 K C 2.054 178.638 176.600 -0.025 0.000 1.049 98 K CA 3.627 59.891 56.287 -0.039 0.000 0.929 98 K CB -0.413 32.072 32.500 -0.027 0.000 0.714 98 K HN 0.111 8.374 8.250 -0.037 -0.036 0.440 99 E N -1.209 118.979 120.200 -0.021 0.000 2.118 99 E HA -0.361 3.986 4.350 -0.004 0.000 0.195 99 E C 2.098 178.689 176.600 -0.015 0.000 0.992 99 E CA 2.956 59.347 56.400 -0.014 0.000 0.804 99 E CB -0.066 29.623 29.700 -0.017 0.000 0.741 99 E HN -0.185 8.517 8.360 -0.024 -0.356 0.458 100 A N -1.593 121.209 122.820 -0.031 0.000 1.972 100 A HA -0.190 4.118 4.320 -0.021 0.000 0.219 100 A C 1.872 179.437 177.584 -0.031 0.000 1.169 100 A CA 2.886 54.901 52.037 -0.035 0.000 0.635 100 A CB -0.426 18.536 19.000 -0.064 0.000 0.810 100 A HN -0.553 7.475 8.150 -0.038 0.099 0.446 101 L N -2.874 118.331 121.223 -0.030 0.000 2.072 101 L HA -0.385 3.951 4.340 -0.006 0.000 0.205 101 L C 1.978 178.875 176.870 0.045 0.000 1.079 101 L CA 2.861 57.706 54.840 0.008 0.000 0.752 101 L CB -0.389 41.675 42.059 0.009 0.000 0.906 101 L HN -0.386 7.677 8.230 -0.034 0.147 0.436 102 D N -0.778 119.640 120.400 0.031 0.000 2.144 102 D HA -0.192 4.481 4.640 0.055 0.000 0.200 102 D C 2.525 178.850 176.300 0.041 0.000 0.978 102 D CA 2.851 56.875 54.000 0.041 0.000 0.833 102 D CB -0.164 40.655 40.800 0.031 0.000 0.961 102 D HN -0.553 7.745 8.370 0.015 0.081 0.470 103 K N -1.547 118.873 120.400 0.033 0.000 2.025 103 K HA -0.203 4.138 4.320 0.035 0.000 0.207 103 K C 2.445 179.083 176.600 0.062 0.000 1.049 103 K CA 2.932 59.242 56.287 0.039 0.000 0.933 103 K CB 0.037 32.555 32.500 0.029 0.000 0.714 103 K HN -0.321 7.929 8.250 0.023 0.014 0.438 104 I N -1.553 119.059 120.570 0.070 0.000 2.617 104 I HA -0.366 3.873 4.170 0.115 0.000 0.256 104 I C 1.585 177.751 176.117 0.082 0.000 1.167 104 I CA 3.496 64.848 61.300 0.085 0.000 1.469 104 I CB -0.102 37.924 38.000 0.044 0.000 1.098 104 I HN -0.461 7.780 8.210 0.052 0.000 0.436 105 E N 0.999 121.249 120.200 0.084 0.000 2.150 105 E HA -0.430 3.977 4.350 0.095 0.000 0.193 105 E C 1.934 178.572 176.600 0.063 0.000 0.985 105 E CA 3.396 59.846 56.400 0.085 0.000 0.814 105 E CB -0.224 29.529 29.700 0.089 0.000 0.752 105 E HN 0.098 8.301 8.360 0.078 0.203 0.466 106 E N -0.715 119.518 120.200 0.056 0.000 2.072 106 E HA -0.289 4.086 4.350 0.042 0.000 0.190 106 E C 2.088 178.715 176.600 0.045 0.000 0.982 106 E CA 3.142 59.569 56.400 0.045 0.000 0.803 106 E CB 0.023 29.747 29.700 0.039 0.000 0.755 106 E HN -0.469 7.910 8.360 0.057 0.015 0.453 107 E N -0.797 119.436 120.200 0.054 0.000 2.085 107 E HA -0.361 4.018 4.350 0.048 0.000 0.194 107 E C 2.433 179.061 176.600 0.048 0.000 0.994 107 E CA 2.952 59.385 56.400 0.055 0.000 0.801 107 E CB -0.080 29.666 29.700 0.078 0.000 0.743 107 E HN -0.779 7.618 8.360 0.061 0.000 0.453 108 Q N -2.210 117.619 119.800 0.049 0.000 2.137 108 Q HA -0.201 4.160 4.340 0.035 0.000 0.198 108 Q C 2.621 178.641 176.000 0.034 0.000 0.960 108 Q CA 2.363 58.190 55.803 0.040 0.000 0.847 108 Q CB 0.066 28.829 28.738 0.043 0.000 0.915 108 Q HN -0.592 7.712 8.270 0.056 0.000 0.448 109 N N 0.290 119.012 118.700 0.036 0.000 2.223 109 N HA -0.342 4.415 4.740 0.027 0.000 0.185 109 N C 1.659 177.184 175.510 0.025 0.000 1.016 109 N CA 2.913 55.981 53.050 0.030 0.000 0.863 109 N CB 0.141 38.647 38.487 0.033 0.000 0.983 109 N HN -0.057 8.244 8.380 0.043 0.105 0.429 110 K N -1.882 118.534 120.400 0.027 0.000 2.211 110 K HA -0.263 4.070 4.320 0.021 0.000 0.204 110 K C 1.696 178.308 176.600 0.020 0.000 1.047 110 K CA 2.246 58.547 56.287 0.023 0.000 0.935 110 K CB -0.381 32.134 32.500 0.025 0.000 0.728 110 K HN -0.181 8.070 8.250 0.031 0.017 0.452 111 S N -2.510 113.202 115.700 0.021 0.000 2.436 111 S HA -0.174 4.306 4.470 0.016 0.000 0.228 111 S C 1.109 175.718 174.600 0.014 0.000 1.014 111 S CA 1.986 60.197 58.200 0.017 0.000 0.950 111 S CB -0.091 63.119 63.200 0.018 0.000 0.784 111 S HN -0.447 7.731 8.310 0.024 0.146 0.504 112 K N 1.862 122.271 120.400 0.015 0.000 2.103 112 K HA -0.307 4.020 4.320 0.011 0.000 0.207 112 K C 1.921 178.527 176.600 0.011 0.000 1.048 112 K CA 2.769 59.063 56.287 0.012 0.000 0.930 112 K CB -0.062 32.446 32.500 0.013 0.000 0.716 112 K HN -0.547 7.567 8.250 0.018 0.146 0.444 113 K N -3.182 117.225 120.400 0.012 0.000 2.160 113 K HA -0.232 4.093 4.320 0.009 0.000 0.206 113 K C 1.355 177.960 176.600 0.009 0.000 1.047 113 K CA 2.628 58.921 56.287 0.010 0.000 0.930 113 K CB 0.173 32.680 32.500 0.011 0.000 0.720 113 K HN -0.433 7.814 8.250 0.014 0.010 0.450 114 K N -2.854 117.551 120.400 0.009 0.000 2.063 114 K HA -0.108 4.217 4.320 0.007 0.000 0.204 114 K C -0.025 176.579 176.600 0.007 0.000 1.039 114 K CA 0.605 56.897 56.287 0.008 0.000 0.957 114 K CB 0.956 33.462 32.500 0.009 0.000 0.764 114 K HN -0.493 7.623 8.250 0.010 0.140 0.447 115 A N -2.397 120.427 122.820 0.007 0.000 2.791 115 A HA -0.299 4.025 4.320 0.006 0.000 0.292 115 A C 0.039 177.626 177.584 0.005 0.000 1.487 115 A CA 1.415 53.456 52.037 0.006 0.000 0.760 115 A CB -2.093 16.910 19.000 0.005 0.000 1.031 115 A HN 0.017 8.172 8.150 0.008 0.000 0.503 116 Q N -2.849 116.954 119.800 0.005 0.000 2.442 116 Q HA -0.198 4.144 4.340 0.004 0.000 0.228 116 Q C 1.314 177.317 176.000 0.005 0.000 0.902 116 Q CA 0.713 56.519 55.803 0.005 0.000 0.933 116 Q CB 0.283 29.024 28.738 0.005 0.000 1.071 116 Q HN 0.141 8.408 8.270 0.006 0.006 0.562 117 Q N -0.210 119.593 119.800 0.006 0.000 2.396 117 Q HA -0.001 4.342 4.340 0.005 0.000 0.220 117 Q C 0.813 176.816 176.000 0.005 0.000 0.900 117 Q CA 0.854 56.660 55.803 0.005 0.000 0.925 117 Q CB 0.596 29.338 28.738 0.007 0.000 1.065 117 Q HN 0.089 8.363 8.270 0.006 0.000 0.535 118 A N -1.265 121.558 122.820 0.005 0.000 2.532 118 A HA 0.163 4.484 4.320 0.003 0.000 0.273 118 A C -1.371 176.214 177.584 0.002 0.000 1.342 118 A CA 0.107 52.146 52.037 0.004 0.000 0.929 118 A CB -0.653 18.351 19.000 0.006 0.000 1.051 118 A HN 0.232 8.386 8.150 0.006 0.000 0.521 119 A N -3.623 119.198 122.820 0.002 0.000 2.663 119 A HA 0.487 4.807 4.320 -0.000 0.000 0.273 119 A C -0.787 176.797 177.584 0.000 0.000 0.932 119 A CA -0.260 51.777 52.037 0.001 0.000 1.055 119 A CB 0.170 19.171 19.000 0.001 0.000 1.206 119 A HN -0.357 7.693 8.150 0.003 0.102 0.485 120 A N -0.376 122.444 122.820 0.000 0.000 1.917 120 A HA 0.084 4.404 4.320 -0.000 0.000 0.200 120 A C 0.511 178.094 177.584 -0.001 0.000 1.671 120 A CA 0.817 52.854 52.037 -0.000 0.000 1.034 120 A CB 0.977 19.977 19.000 0.001 0.000 1.057 120 A HN -0.150 8.000 8.150 0.000 0.000 0.507 121 D N -1.114 119.285 120.400 -0.001 0.000 2.162 121 D HA -0.067 4.572 4.640 -0.002 0.000 0.203 121 D C 0.189 176.487 176.300 -0.004 0.000 0.967 121 D CA 1.568 55.567 54.000 -0.002 0.000 0.840 121 D CB 0.275 41.074 40.800 -0.002 0.000 0.972 121 D HN 0.393 8.763 8.370 -0.001 0.000 0.482 122 T N -1.071 113.481 114.554 -0.004 0.000 2.932 122 T HA -0.042 4.303 4.350 -0.008 0.000 0.312 122 T C 0.976 175.673 174.700 -0.006 0.000 1.071 122 T CA -0.303 61.793 62.100 -0.006 0.000 1.128 122 T CB 0.950 69.815 68.868 -0.006 0.000 0.984 122 T HN -0.502 7.736 8.240 -0.003 0.000 0.549 123 G N 2.186 110.982 108.800 -0.007 0.000 2.524 123 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.210 123 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.210 123 G C 0.027 174.923 174.900 -0.006 0.000 1.187 123 G CA 0.289 45.385 45.100 -0.006 0.000 0.825 123 G HN 0.177 8.462 8.290 -0.009 0.000 0.558 124 N N 0.439 119.134 118.700 -0.008 0.000 2.549 124 N HA 0.238 4.974 4.740 -0.007 0.000 0.281 124 N C -1.668 173.836 175.510 -0.009 0.000 1.084 124 N CA -0.361 52.684 53.050 -0.008 0.000 0.862 124 N CB 0.770 39.252 38.487 -0.008 0.000 1.333 124 N HN -0.199 8.175 8.380 -0.009 0.000 0.523 125 N N 3.206 121.901 118.700 -0.008 0.000 2.424 125 N HA -0.005 4.729 4.740 -0.010 0.000 0.257 125 N C -0.546 174.959 175.510 -0.009 0.000 1.250 125 N CA 0.334 53.379 53.050 -0.008 0.000 0.946 125 N CB 1.092 39.575 38.487 -0.005 0.000 1.175 125 N HN 0.185 8.561 8.380 -0.006 0.000 0.477 126 S N -0.961 114.733 115.700 -0.009 0.000 2.462 126 S HA 0.141 4.604 4.470 -0.011 0.000 0.294 126 S C -0.983 173.612 174.600 -0.008 0.000 1.144 126 S CA -0.262 57.932 58.200 -0.011 0.000 1.088 126 S CB 0.845 64.036 63.200 -0.014 0.000 1.009 126 S HN 0.114 8.419 8.310 -0.009 0.000 0.484 127 Q N 5.872 125.667 119.800 -0.008 0.000 2.225 127 Q HA 0.201 4.539 4.340 -0.004 0.000 0.259 127 Q C -1.054 174.942 176.000 -0.008 0.000 0.872 127 Q CA -0.179 55.620 55.803 -0.006 0.000 1.042 127 Q CB 0.252 28.987 28.738 -0.005 0.000 1.142 127 Q HN 0.379 8.643 8.270 -0.010 0.000 0.463 128 V N 0.367 120.274 119.914 -0.011 0.000 2.558 128 V HA 0.087 4.200 4.120 -0.012 0.000 0.261 128 V C -1.168 174.916 176.094 -0.016 0.000 0.958 128 V CA -0.124 62.168 62.300 -0.014 0.000 0.852 128 V CB 0.072 31.883 31.823 -0.020 0.000 1.067 128 V HN -0.462 7.638 8.190 -0.011 0.083 0.468 129 S N 4.139 119.834 115.700 -0.008 0.000 2.422 129 S HA 0.117 4.582 4.470 -0.007 0.000 0.298 129 S C -0.277 174.321 174.600 -0.004 0.000 1.118 129 S CA -0.082 58.117 58.200 -0.002 0.000 1.083 129 S CB 0.145 63.353 63.200 0.013 0.000 0.971 129 S HN -0.083 8.225 8.310 -0.004 0.000 0.478 130 Q N 4.440 124.228 119.800 -0.021 0.000 2.345 130 Q HA 0.186 4.520 4.340 -0.011 0.000 0.268 130 Q C -0.656 175.336 176.000 -0.013 0.000 1.054 130 Q CA -0.648 55.138 55.803 -0.028 0.000 0.835 130 Q CB 2.489 31.189 28.738 -0.062 0.000 1.339 130 Q HN 0.194 8.443 8.270 -0.035 0.000 0.447 131 N N 2.345 121.054 118.700 0.016 0.000 2.508 131 N HA -0.129 4.695 4.740 0.140 0.000 0.264 131 N C 0.008 175.555 175.510 0.061 0.000 1.216 131 N CA 0.013 53.110 53.050 0.078 0.000 0.943 131 N CB 0.192 38.720 38.487 0.069 0.000 1.113 131 N HN 0.036 8.421 8.380 0.008 0.000 0.447 132 Y N 0.000 120.306 120.300 0.009 0.000 2.660 132 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 132 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 132 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 132 Y HN 0.000 8.524 8.280 0.406 0.000 0.758