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 1q9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTVTGGYA QSDAQGQMNK MGGFNLKYRY EEDNSPLGVI GSFTYTEKSR DATA SEQUENCE TASSGDYNKN QYYGITAGPA YRINDWASIY GVVGVGYGKF QTTEYPTYKN DATA SEQUENCE DTSDYGFSYG AGLQFNPMEN VALDFSYEQS RIRSVDVGTW IAGVGYRF 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 A HA 0.000 4.330 4.320 0.017 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 T N 0.207 114.763 114.554 0.002 0.000 2.889 2 T HA 0.131 4.486 4.350 0.038 0.017 0.315 2 T C -1.766 172.925 174.700 -0.014 0.000 1.291 2 T CA -0.338 61.764 62.100 0.002 0.000 1.028 2 T CB 1.098 69.947 68.868 -0.032 0.000 1.235 2 T HN -0.058 8.184 8.240 0.003 0.000 0.491 3 S N 6.135 121.850 115.700 0.026 0.000 2.774 3 S HA 0.450 4.807 4.470 -0.189 0.000 0.297 3 S C -0.726 173.876 174.600 0.004 0.000 1.143 3 S CA -0.776 57.410 58.200 -0.024 0.000 1.090 3 S CB 2.402 65.649 63.200 0.079 0.000 1.019 3 S HN 0.380 8.557 8.310 0.094 0.189 0.482 4 T N 9.926 124.426 114.554 -0.091 0.000 2.902 4 T HA -0.146 4.151 4.350 -0.087 0.000 0.301 4 T C -1.052 173.623 174.700 -0.041 0.000 1.012 4 T CA 2.507 64.558 62.100 -0.081 0.000 1.151 4 T CB 0.422 69.237 68.868 -0.088 0.000 0.946 4 T HN 0.655 8.803 8.240 -0.153 0.000 0.542 5 V N 0.713 120.616 119.914 -0.019 0.000 2.709 5 V HA 0.458 4.620 4.120 0.070 0.000 0.308 5 V C -1.668 174.422 176.094 -0.007 0.000 1.062 5 V CA -1.949 60.381 62.300 0.051 0.000 0.901 5 V CB 2.837 34.766 31.823 0.176 0.000 1.003 5 V HN -0.309 7.836 8.190 -0.075 0.000 0.425 6 T N 4.597 119.153 114.554 0.003 0.000 2.883 6 T HA 0.327 4.610 4.350 -0.111 0.000 0.296 6 T C -0.702 173.981 174.700 -0.028 0.000 1.117 6 T CA -2.060 60.006 62.100 -0.057 0.000 1.006 6 T CB 1.803 70.622 68.868 -0.081 0.000 1.191 6 T HN 0.345 8.610 8.240 0.042 0.000 0.508 7 G N 2.680 111.444 108.800 -0.059 0.000 3.317 7 G HA2 0.280 4.249 3.960 0.015 0.000 0.308 7 G HA3 0.280 4.318 3.960 0.004 -0.076 0.308 7 G C -2.329 172.574 174.900 0.005 0.000 1.535 7 G CA -0.014 45.083 45.100 -0.006 0.000 0.788 7 G HN 0.259 8.482 8.290 -0.112 0.000 0.478 8 G N 1.677 110.489 108.800 0.021 0.000 2.694 8 G HA2 0.838 4.818 3.960 0.042 0.000 0.290 8 G HA3 0.838 4.822 3.960 -0.135 -0.104 0.290 8 G C -2.738 172.176 174.900 0.024 0.000 1.386 8 G CA -0.685 44.412 45.100 -0.006 0.000 0.872 8 G HN -0.638 7.666 8.290 0.024 0.000 0.475 9 Y N -0.478 119.750 120.300 -0.121 0.000 2.403 9 Y HA 0.208 4.744 4.550 -0.170 -0.088 0.323 9 Y C -1.868 173.915 175.900 -0.195 0.000 1.226 9 Y CA -0.074 57.922 58.100 -0.173 0.000 1.235 9 Y CB 3.943 42.281 38.460 -0.205 0.000 1.248 9 Y HN -0.442 7.854 8.280 0.026 0.000 0.489 10 A N -0.090 122.644 122.820 -0.143 0.000 2.291 10 A HA 0.531 4.791 4.320 -0.100 0.000 0.311 10 A C -2.256 175.328 177.584 -0.000 0.000 1.224 10 A CA -1.800 50.193 52.037 -0.074 0.000 0.821 10 A CB 2.235 21.209 19.000 -0.044 0.000 1.172 10 A HN 0.593 8.466 8.150 -0.307 0.094 0.494 11 Q N 3.053 122.865 119.800 0.021 0.000 2.312 11 Q HA 0.301 4.659 4.340 0.030 0.000 0.263 11 Q C -1.623 174.367 176.000 -0.017 0.000 0.995 11 Q CA -1.336 54.493 55.803 0.043 0.000 0.853 11 Q CB 2.696 31.513 28.738 0.131 0.000 1.300 11 Q HN -0.124 8.139 8.270 -0.010 0.000 0.448 12 S N 3.757 119.395 115.700 -0.104 0.000 2.776 12 S HA 0.669 5.235 4.470 -0.200 -0.216 0.284 12 S C -1.795 172.625 174.600 -0.301 0.000 1.160 12 S CA -0.872 57.158 58.200 -0.282 0.000 1.051 12 S CB 1.362 64.213 63.200 -0.582 0.000 1.037 12 S HN 0.056 8.319 8.310 -0.079 0.000 0.485 13 D N 6.811 127.085 120.400 -0.210 0.000 2.433 13 D HA 0.560 5.225 4.640 -0.149 -0.115 0.236 13 D C -2.205 174.007 176.300 -0.147 0.000 1.026 13 D CA -0.771 53.139 54.000 -0.149 0.000 0.884 13 D CB 4.723 45.477 40.800 -0.077 0.000 1.384 13 D HN -0.573 7.697 8.370 -0.166 0.000 0.477 14 A N -0.500 122.257 122.820 -0.104 0.000 2.539 14 A HA 0.597 5.045 4.320 -0.080 -0.176 0.296 14 A C -0.660 176.900 177.584 -0.041 0.000 1.073 14 A CA -1.537 50.454 52.037 -0.077 0.000 0.700 14 A CB 3.866 22.825 19.000 -0.069 0.000 1.296 14 A HN 0.275 8.281 8.150 -0.080 0.096 0.405 15 Q N 2.568 122.350 119.800 -0.031 0.000 3.025 15 Q HA -0.244 4.084 4.340 -0.021 0.000 0.251 15 Q C 0.580 176.573 176.000 -0.011 0.000 1.348 15 Q CA 0.567 56.358 55.803 -0.020 0.000 0.906 15 Q CB -1.773 26.954 28.738 -0.019 0.000 1.764 15 Q HN 0.378 8.627 8.270 -0.035 0.000 0.535 16 G N -0.181 108.615 108.800 -0.007 0.000 3.254 16 G HA2 -0.111 3.850 3.960 0.001 0.000 0.219 16 G HA3 -0.111 3.851 3.960 0.004 0.000 0.219 16 G C -0.986 173.921 174.900 0.011 0.000 0.964 16 G CA 0.385 45.486 45.100 0.002 0.000 0.823 16 G HN 0.264 8.484 8.290 -0.012 0.063 0.579 17 Q N 0.200 120.006 119.800 0.009 0.000 2.709 17 Q HA 0.217 4.571 4.340 0.023 0.000 0.232 17 Q C -1.291 174.708 176.000 -0.002 0.000 0.856 17 Q CA -0.508 55.308 55.803 0.022 0.000 0.788 17 Q CB 2.401 31.176 28.738 0.062 0.000 1.386 17 Q HN -0.106 8.039 8.270 -0.004 0.122 0.453 18 M N 5.748 125.343 119.600 -0.007 0.000 3.596 18 M HA -0.071 4.481 4.480 -0.039 -0.095 0.219 18 M C -0.868 175.423 176.300 -0.014 0.000 1.471 18 M CA -0.570 54.717 55.300 -0.021 0.000 1.644 18 M CB -1.363 31.226 32.600 -0.019 0.000 1.083 18 M HN 0.380 8.671 8.290 0.000 0.000 0.579 19 N N 4.479 123.171 118.700 -0.013 0.000 2.400 19 N HA -0.115 4.634 4.740 0.015 0.000 0.278 19 N C -0.675 174.823 175.510 -0.020 0.000 1.247 19 N CA 0.336 53.388 53.050 0.002 0.000 0.970 19 N CB -0.480 38.036 38.487 0.049 0.000 1.312 19 N HN -0.410 7.865 8.380 -0.031 0.086 0.488 20 K N 2.508 122.899 120.400 -0.016 0.000 2.440 20 K HA -0.201 4.107 4.320 -0.021 0.000 0.270 20 K C 0.449 177.042 176.600 -0.013 0.000 0.980 20 K CA 0.904 57.179 56.287 -0.019 0.000 0.953 20 K CB 0.663 33.150 32.500 -0.021 0.000 0.925 20 K HN -0.095 8.149 8.250 -0.010 0.000 0.497 21 M N 1.907 121.508 119.600 0.002 0.000 2.982 21 M HA -0.082 4.535 4.480 0.033 -0.117 0.293 21 M C 0.374 176.718 176.300 0.073 0.000 1.611 21 M CA -0.748 54.583 55.300 0.051 0.000 1.576 21 M CB -2.751 29.910 32.600 0.102 0.000 1.555 21 M HN 0.472 8.759 8.290 -0.005 0.000 0.485 22 G N 1.932 110.732 108.800 0.000 0.000 4.433 22 G HA2 0.313 4.285 3.960 0.020 0.000 0.304 22 G HA3 0.313 4.422 3.960 -0.046 -0.177 0.304 22 G C -1.880 172.939 174.900 -0.136 0.000 1.254 22 G CA -0.467 44.612 45.100 -0.034 0.000 0.999 22 G HN 0.595 8.856 8.290 -0.029 0.012 0.576 23 G N -1.543 107.103 108.800 -0.257 0.000 2.660 23 G HA2 0.536 4.418 3.960 -0.160 0.000 0.290 23 G HA3 0.536 4.507 3.960 -0.143 -0.097 0.290 23 G C -2.755 171.718 174.900 -0.711 0.000 1.432 23 G CA 0.012 44.931 45.100 -0.301 0.000 0.807 23 G HN -0.803 7.294 8.290 -0.219 0.061 0.485 24 F N -2.887 116.883 119.950 -0.300 0.000 2.613 24 F HA 0.631 4.875 4.527 -0.630 -0.095 0.342 24 F C -1.417 174.292 175.800 -0.151 0.000 1.066 24 F CA -1.371 56.404 58.000 -0.374 0.000 1.002 24 F CB 4.934 43.755 39.000 -0.299 0.000 1.319 24 F HN 0.046 8.422 8.300 0.127 0.000 0.495 25 N N -2.450 116.304 118.700 0.091 0.000 2.381 25 N HA 0.954 5.988 4.740 0.129 -0.217 0.294 25 N C -1.664 173.893 175.510 0.077 0.000 1.216 25 N CA -1.171 51.925 53.050 0.077 0.000 0.803 25 N CB 3.535 42.019 38.487 -0.004 0.000 1.372 25 N HN 0.181 8.625 8.380 0.107 0.000 0.500 26 L N -1.861 119.418 121.223 0.094 0.000 2.397 26 L HA 0.414 4.780 4.340 0.044 0.000 0.251 26 L C -2.155 174.766 176.870 0.086 0.000 1.064 26 L CA -0.576 54.314 54.840 0.083 0.000 0.859 26 L CB 3.801 45.924 42.059 0.107 0.000 1.468 26 L HN -0.100 8.203 8.230 0.122 0.000 0.411 27 K N -2.486 117.966 120.400 0.087 0.000 2.509 27 K HA 0.569 5.120 4.320 0.073 -0.187 0.266 27 K C -1.809 174.894 176.600 0.172 0.000 0.987 27 K CA -1.225 55.114 56.287 0.086 0.000 0.868 27 K CB 3.921 36.437 32.500 0.026 0.000 1.421 27 K HN 0.001 8.310 8.250 0.097 0.000 0.444 28 Y N -0.441 119.887 120.300 0.046 0.000 2.457 28 Y HA 0.222 4.816 4.550 0.074 0.000 0.343 28 Y C -1.980 173.965 175.900 0.074 0.000 0.994 28 Y CA -0.525 57.616 58.100 0.068 0.000 1.031 28 Y CB 3.776 42.284 38.460 0.079 0.000 1.246 28 Y HN 0.183 8.578 8.280 0.191 0.000 0.449 29 R N 7.286 127.620 120.500 -0.277 0.000 2.574 29 R HA 0.325 4.845 4.340 0.148 -0.092 0.288 29 R C -2.642 173.587 176.300 -0.118 0.000 1.004 29 R CA -1.094 54.970 56.100 -0.060 0.000 0.895 29 R CB 3.874 34.133 30.300 -0.069 0.000 1.191 29 R HN 0.603 8.386 8.270 -0.812 0.000 0.444 30 Y N 5.378 125.661 120.300 -0.028 0.000 2.376 30 Y HA 0.496 5.011 4.550 -0.059 0.000 0.325 30 Y C -1.436 174.456 175.900 -0.014 0.000 1.199 30 Y CA -3.561 54.543 58.100 0.006 0.000 1.206 30 Y CB 1.639 40.177 38.460 0.129 0.000 1.229 30 Y HN 0.205 8.821 8.280 0.560 0.000 0.480 31 E N 0.462 120.534 120.200 -0.213 0.000 2.301 31 E HA 0.262 4.525 4.350 -0.501 -0.214 0.275 31 E C -0.652 175.632 176.600 -0.526 0.000 1.030 31 E CA -2.066 54.101 56.400 -0.389 0.000 0.852 31 E CB 1.023 30.616 29.700 -0.178 0.000 1.060 31 E HN 0.170 8.511 8.360 -0.032 0.000 0.401 32 E N 3.244 123.035 120.200 -0.681 0.000 2.316 32 E HA -0.090 4.247 4.350 -0.022 0.000 0.275 32 E C 0.368 176.921 176.600 -0.079 0.000 1.029 32 E CA -0.029 56.198 56.400 -0.288 0.000 0.871 32 E CB 1.057 30.633 29.700 -0.206 0.000 1.022 32 E HN -0.175 7.828 8.360 -0.594 0.000 0.418 33 D N 6.915 127.335 120.400 0.035 0.000 2.378 33 D HA -0.084 4.555 4.640 -0.002 0.000 0.227 33 D C 0.196 176.502 176.300 0.010 0.000 1.012 33 D CA 1.521 55.534 54.000 0.022 0.000 0.905 33 D CB -0.053 40.777 40.800 0.049 0.000 0.895 33 D HN 0.508 8.950 8.370 0.120 0.000 0.532 34 N N -3.379 115.325 118.700 0.007 0.000 2.143 34 N HA 0.127 4.869 4.740 0.002 0.000 0.222 34 N C -1.400 174.103 175.510 -0.013 0.000 1.264 34 N CA -0.140 52.912 53.050 0.005 0.000 0.897 34 N CB 1.364 39.864 38.487 0.022 0.000 1.092 34 N HN -0.151 8.141 8.380 0.011 0.095 0.516 35 S N -1.015 114.661 115.700 -0.041 0.000 2.565 35 S HA 0.336 4.778 4.470 -0.047 0.000 0.269 35 S C -1.882 172.656 174.600 -0.103 0.000 1.153 35 S CA -1.649 56.515 58.200 -0.059 0.000 0.835 35 S CB 1.500 64.672 63.200 -0.046 0.000 1.122 35 S HN -0.509 7.656 8.310 -0.057 0.110 0.462 36 P HA 0.034 4.380 4.420 -0.123 0.000 0.269 36 P C -1.721 175.480 177.300 -0.165 0.000 1.461 36 P CA -0.323 62.700 63.100 -0.129 0.000 0.809 36 P CB -1.043 30.587 31.700 -0.118 0.000 1.503 37 L N 0.568 121.679 121.223 -0.188 0.000 2.464 37 L HA -0.049 4.199 4.340 -0.153 0.000 0.264 37 L C -0.338 176.366 176.870 -0.278 0.000 1.199 37 L CA 0.189 54.907 54.840 -0.203 0.000 0.818 37 L CB 1.049 42.999 42.059 -0.182 0.000 1.102 37 L HN -0.446 7.541 8.230 -0.188 0.130 0.473 38 G N 0.894 109.573 108.800 -0.201 0.000 2.866 38 G HA2 0.576 4.524 3.960 -0.333 0.000 0.289 38 G HA3 0.576 4.459 3.960 -0.128 0.000 0.289 38 G C -2.444 172.427 174.900 -0.050 0.000 1.396 38 G CA -0.564 44.430 45.100 -0.177 0.000 0.848 38 G HN -0.446 7.756 8.290 -0.146 0.000 0.515 39 V N -5.453 114.493 119.914 0.053 0.000 3.102 39 V HA 0.756 4.867 4.120 -0.016 -0.000 0.312 39 V C -1.880 174.249 176.094 0.058 0.000 1.135 39 V CA -3.403 58.934 62.300 0.061 0.000 1.022 39 V CB 3.616 35.525 31.823 0.143 0.000 1.056 39 V HN 0.075 8.309 8.190 0.074 0.000 0.436 40 I N -5.520 115.074 120.570 0.039 0.000 2.969 40 I HA 0.733 5.108 4.170 0.056 -0.171 0.307 40 I C -1.604 174.511 176.117 -0.003 0.000 1.149 40 I CA -1.887 59.436 61.300 0.037 0.000 1.008 40 I CB 3.499 41.524 38.000 0.043 0.000 1.232 40 I HN -0.104 8.119 8.210 0.022 0.000 0.435 41 G N 1.039 109.803 108.800 -0.060 0.000 2.417 41 G HA2 0.271 4.260 3.960 -0.182 0.000 0.282 41 G HA3 0.271 4.059 3.960 -0.287 0.000 0.282 41 G C -1.261 173.450 174.900 -0.314 0.000 1.388 41 G CA 0.116 45.084 45.100 -0.220 0.000 1.276 41 G HN 0.049 8.322 8.290 -0.029 0.000 0.602 42 S N 3.702 119.252 115.700 -0.252 0.000 2.601 42 S HA 0.790 5.417 4.470 -0.115 -0.226 0.271 42 S C -0.904 173.465 174.600 -0.384 0.000 1.305 42 S CA -0.540 57.544 58.200 -0.193 0.000 1.022 42 S CB 1.693 64.858 63.200 -0.059 0.000 0.940 42 S HN -0.061 8.131 8.310 -0.197 0.000 0.525 43 F N -0.721 119.283 119.950 0.091 0.000 2.551 43 F HA 0.358 4.972 4.527 0.145 0.000 0.316 43 F C -0.913 174.965 175.800 0.129 0.000 1.089 43 F CA -0.938 57.135 58.000 0.121 0.000 0.915 43 F CB 4.011 43.074 39.000 0.106 0.000 1.186 43 F HN -0.295 8.101 8.300 0.160 0.000 0.456 44 T N -0.977 113.799 114.554 0.371 0.000 2.893 44 T HA 0.762 5.469 4.350 0.245 -0.210 0.291 44 T C -1.608 173.327 174.700 0.391 0.000 1.028 44 T CA -2.095 60.179 62.100 0.290 0.000 0.995 44 T CB 2.873 71.857 68.868 0.194 0.000 1.051 44 T HN -0.012 8.492 8.240 0.441 0.000 0.470 45 Y N 5.259 125.662 120.300 0.172 0.000 2.317 45 Y HA 0.346 5.150 4.550 0.212 -0.127 0.325 45 Y C -2.389 173.584 175.900 0.122 0.000 1.066 45 Y CA -0.771 57.424 58.100 0.158 0.000 1.203 45 Y CB 1.888 40.408 38.460 0.101 0.000 1.127 45 Y HN 0.122 8.579 8.280 0.295 0.000 0.451 46 T N 7.834 122.237 114.554 -0.252 0.000 2.867 46 T HA 0.308 4.601 4.350 -0.274 -0.107 0.282 46 T C -1.774 172.643 174.700 -0.472 0.000 1.000 46 T CA -1.865 60.066 62.100 -0.282 0.000 1.042 46 T CB 1.707 70.536 68.868 -0.064 0.000 0.973 46 T HN 0.020 8.215 8.240 -0.076 0.000 0.465 47 E N 6.620 126.594 120.200 -0.378 0.000 2.356 47 E HA 0.291 4.530 4.350 -0.185 0.000 0.275 47 E C -2.286 174.247 176.600 -0.112 0.000 0.904 47 E CA -0.895 55.355 56.400 -0.250 0.000 0.757 47 E CB 3.326 32.855 29.700 -0.286 0.000 1.232 47 E HN -0.184 8.016 8.360 -0.267 0.000 0.442 48 K N 4.763 125.124 120.400 -0.064 0.000 2.652 48 K HA 0.274 4.571 4.320 -0.038 0.000 0.249 48 K C -1.310 175.265 176.600 -0.041 0.000 0.986 48 K CA -1.347 54.916 56.287 -0.040 0.000 0.867 48 K CB 1.873 34.359 32.500 -0.024 0.000 1.201 48 K HN 0.478 8.694 8.250 -0.056 0.000 0.450 49 S N 4.759 120.429 115.700 -0.049 0.000 2.549 49 S HA -0.093 4.318 4.470 -0.098 0.000 0.283 49 S C -0.452 174.119 174.600 -0.048 0.000 1.320 49 S CA 0.327 58.484 58.200 -0.071 0.000 1.058 49 S CB 0.613 63.765 63.200 -0.080 0.000 0.882 49 S HN 0.170 8.455 8.310 -0.042 0.000 0.498 50 R N 4.513 124.985 120.500 -0.048 0.000 2.468 50 R HA 0.208 4.547 4.340 -0.003 0.000 0.302 50 R C -1.331 174.980 176.300 0.018 0.000 1.041 50 R CA -0.482 55.614 56.100 -0.006 0.000 0.899 50 R CB 1.100 31.407 30.300 0.011 0.000 1.167 50 R HN 0.305 8.526 8.270 -0.081 0.000 0.483 51 T N 3.412 117.983 114.554 0.028 0.000 2.633 51 T HA 0.246 4.647 4.350 0.085 0.000 0.262 51 T C -0.919 173.806 174.700 0.042 0.000 0.920 51 T CA -1.704 60.431 62.100 0.058 0.000 1.062 51 T CB 0.952 69.862 68.868 0.071 0.000 1.390 51 T HN 0.274 8.521 8.240 0.013 0.000 0.549 52 A N -0.568 122.279 122.820 0.045 0.000 4.131 52 A HA -0.011 4.328 4.320 0.032 0.000 0.172 52 A C -0.073 177.530 177.584 0.032 0.000 1.179 52 A CA 0.526 52.583 52.037 0.033 0.000 1.871 52 A CB -1.170 17.844 19.000 0.022 0.000 0.557 52 A HN 0.438 8.623 8.150 0.057 0.000 0.617 53 S N -0.073 115.650 115.700 0.038 0.000 2.288 53 S HA 0.094 4.580 4.470 0.026 0.000 0.191 53 S C 1.002 175.628 174.600 0.042 0.000 1.028 53 S CA 0.637 58.858 58.200 0.034 0.000 1.030 53 S CB 0.328 63.545 63.200 0.028 0.000 0.932 53 S HN 0.116 8.454 8.310 0.046 0.000 0.463 54 S N -1.283 114.451 115.700 0.057 0.000 2.728 54 S HA 0.120 4.626 4.470 0.060 0.000 0.257 54 S C -1.231 173.425 174.600 0.093 0.000 1.060 54 S CA 0.487 58.729 58.200 0.071 0.000 1.126 54 S CB 1.597 64.843 63.200 0.076 0.000 1.099 54 S HN 0.136 8.481 8.310 0.058 0.000 0.617 55 G N 1.982 110.845 108.800 0.104 0.000 2.604 55 G HA2 -0.198 3.855 3.960 0.154 0.000 0.225 55 G HA3 -0.198 3.831 3.960 0.115 0.000 0.225 55 G C -2.095 172.884 174.900 0.132 0.000 1.059 55 G CA -0.358 44.819 45.100 0.129 0.000 1.203 55 G HN -0.388 7.957 8.290 0.093 0.000 0.630 56 D N 1.582 122.067 120.400 0.142 0.000 2.454 56 D HA 0.189 4.884 4.640 0.093 0.000 0.247 56 D C -1.427 175.000 176.300 0.212 0.000 1.129 56 D CA -1.788 52.287 54.000 0.125 0.000 0.877 56 D CB 0.943 41.791 40.800 0.080 0.000 1.082 56 D HN -0.209 8.256 8.370 0.159 0.000 0.537 57 Y N 2.496 122.816 120.300 0.033 0.000 2.650 57 Y HA -0.253 4.295 4.550 -0.003 0.000 0.331 57 Y C -0.096 175.810 175.900 0.009 0.000 1.165 57 Y CA -1.102 57.002 58.100 0.006 0.000 1.473 57 Y CB -0.453 38.001 38.460 -0.011 0.000 1.224 57 Y HN 0.105 8.451 8.280 0.111 0.000 0.533 58 N N 3.893 122.680 118.700 0.146 0.000 2.818 58 N HA 0.270 5.076 4.740 0.111 0.000 0.301 58 N C -1.191 174.358 175.510 0.065 0.000 1.821 58 N CA -0.664 52.445 53.050 0.097 0.000 0.930 58 N CB 0.876 39.406 38.487 0.072 0.000 1.263 58 N HN -0.099 8.341 8.380 0.101 0.000 0.487 59 K N 0.966 121.400 120.400 0.056 0.000 2.298 59 K HA -0.104 4.188 4.320 -0.047 0.000 0.280 59 K C -1.372 175.312 176.600 0.141 0.000 1.032 59 K CA 0.974 57.259 56.287 -0.002 0.000 0.958 59 K CB 0.762 33.136 32.500 -0.210 0.000 0.978 59 K HN -0.750 7.565 8.250 0.109 0.000 0.472 60 N N -0.603 118.186 118.700 0.148 0.000 3.039 60 N HA 0.102 5.231 4.740 0.333 -0.190 0.257 60 N C -1.952 173.678 175.510 0.201 0.000 1.497 60 N CA -1.123 52.057 53.050 0.218 0.000 0.861 60 N CB 2.654 41.230 38.487 0.149 0.000 1.479 60 N HN -0.048 8.381 8.380 0.082 0.000 0.547 61 Q N -3.007 116.906 119.800 0.188 0.000 2.416 61 Q HA 0.635 5.203 4.340 0.092 -0.173 0.281 61 Q C -1.796 174.287 176.000 0.138 0.000 1.067 61 Q CA -1.011 54.895 55.803 0.172 0.000 0.809 61 Q CB 5.064 33.968 28.738 0.278 0.000 1.418 61 Q HN 0.021 8.363 8.270 0.120 0.000 0.411 62 Y N -0.277 120.120 120.300 0.160 0.000 2.361 62 Y HA 0.443 5.289 4.550 0.233 -0.156 0.337 62 Y C -1.315 174.763 175.900 0.295 0.000 0.965 62 Y CA -1.487 56.729 58.100 0.193 0.000 1.091 62 Y CB 3.511 42.022 38.460 0.085 0.000 1.182 62 Y HN -0.019 8.412 8.280 0.252 0.000 0.450 63 Y N 0.028 120.480 120.300 0.253 0.000 2.534 63 Y HA 0.704 5.545 4.550 0.253 -0.139 0.345 63 Y C -2.445 173.587 175.900 0.220 0.000 1.031 63 Y CA -2.524 55.723 58.100 0.246 0.000 1.022 63 Y CB 3.271 41.883 38.460 0.253 0.000 1.292 63 Y HN 0.407 8.847 8.280 0.266 0.000 0.459 64 G N 1.847 110.748 108.800 0.169 0.000 3.418 64 G HA2 0.331 4.485 3.960 -0.087 0.000 0.325 64 G HA3 0.331 4.332 3.960 0.068 0.000 0.325 64 G C -1.487 173.460 174.900 0.078 0.000 1.556 64 G CA -0.626 44.496 45.100 0.037 0.000 1.047 64 G HN 0.055 8.532 8.290 0.311 0.000 0.500 65 I N 7.036 127.640 120.570 0.057 0.000 2.483 65 I HA 0.027 4.296 4.170 0.165 0.000 0.291 65 I C -0.655 175.461 176.117 -0.002 0.000 1.112 65 I CA -1.437 59.928 61.300 0.110 0.000 1.350 65 I CB -1.730 36.376 38.000 0.178 0.000 1.419 65 I HN -0.210 7.949 8.210 -0.086 0.000 0.523 66 T N 10.489 125.001 114.554 -0.070 0.000 2.797 66 T HA 0.676 5.253 4.350 -0.015 -0.236 0.279 66 T C -1.242 173.417 174.700 -0.068 0.000 0.991 66 T CA -1.097 60.970 62.100 -0.054 0.000 0.979 66 T CB 1.345 70.181 68.868 -0.054 0.000 0.943 66 T HN -0.143 8.005 8.240 -0.153 0.000 0.444 67 A N 4.553 127.374 122.820 0.002 0.000 2.574 67 A HA 0.642 4.954 4.320 -0.013 0.000 0.297 67 A C -2.254 175.379 177.584 0.082 0.000 1.062 67 A CA -0.709 51.339 52.037 0.018 0.000 0.686 67 A CB 3.336 22.348 19.000 0.019 0.000 1.285 67 A HN -0.252 7.918 8.150 0.033 0.000 0.403 68 G N -1.546 107.293 108.800 0.066 0.000 2.328 68 G HA2 0.206 4.198 3.960 0.054 0.000 0.299 68 G HA3 0.206 4.287 3.960 0.202 0.000 0.299 68 G C -3.556 171.267 174.900 -0.128 0.000 1.435 68 G CA 0.172 45.304 45.100 0.053 0.000 0.865 68 G HN -0.453 7.854 8.290 0.028 0.000 0.601 69 P HA 0.169 4.557 4.420 -0.185 -0.079 0.302 69 P C -1.988 174.988 177.300 -0.540 0.000 1.301 69 P CA -0.602 62.240 63.100 -0.431 0.000 0.745 69 P CB 1.578 33.037 31.700 -0.402 0.000 1.331 70 A N -3.599 119.041 122.820 -0.299 0.000 2.356 70 A HA 0.290 4.617 4.320 0.012 0.000 0.310 70 A C -1.879 175.716 177.584 0.019 0.000 1.075 70 A CA -1.030 50.958 52.037 -0.083 0.000 0.746 70 A CB 2.676 21.667 19.000 -0.015 0.000 1.221 70 A HN -0.198 7.819 8.150 -0.222 0.000 0.443 71 Y N 4.201 124.559 120.300 0.097 0.000 2.387 71 Y HA 0.112 4.696 4.550 0.057 0.000 0.330 71 Y C -1.961 173.994 175.900 0.091 0.000 1.133 71 Y CA -0.523 57.653 58.100 0.126 0.000 1.152 71 Y CB 3.546 42.167 38.460 0.268 0.000 1.215 71 Y HN -0.448 8.089 8.280 0.427 0.000 0.466 72 R N 5.078 125.184 120.500 -0.658 0.000 2.230 72 R HA 0.113 4.356 4.340 -0.162 0.000 0.337 72 R C -0.405 175.679 176.300 -0.360 0.000 1.063 72 R CA -1.182 54.678 56.100 -0.401 0.000 0.935 72 R CB -0.917 29.161 30.300 -0.370 0.000 1.121 72 R HN 0.201 7.596 8.270 -1.458 0.000 0.486 73 I N 6.325 126.882 120.570 -0.022 0.000 2.086 73 I HA -0.324 4.014 4.170 0.280 0.000 0.233 73 I C 0.561 176.705 176.117 0.045 0.000 1.060 73 I CA 1.940 63.313 61.300 0.121 0.000 1.326 73 I CB 0.347 38.433 38.000 0.144 0.000 1.067 73 I HN 0.524 8.747 8.210 0.021 0.000 0.398 74 N N -4.363 114.341 118.700 0.006 0.000 2.798 74 N HA -0.030 4.696 4.740 -0.024 0.000 0.341 74 N C -1.442 174.027 175.510 -0.067 0.000 0.704 74 N CA 0.543 53.578 53.050 -0.025 0.000 1.540 74 N CB 1.175 39.650 38.487 -0.019 0.000 1.182 74 N HN 0.182 8.569 8.380 0.011 0.000 1.597 75 D N -1.290 119.050 120.400 -0.100 0.000 2.808 75 D HA 0.208 4.749 4.640 -0.165 0.000 0.249 75 D C -0.200 176.071 176.300 -0.048 0.000 1.151 75 D CA -0.839 53.033 54.000 -0.214 0.000 1.089 75 D CB 0.541 41.041 40.800 -0.499 0.000 1.295 75 D HN -0.297 8.032 8.370 -0.069 0.000 0.631 76 W N 0.224 121.530 121.300 0.010 0.000 1.929 76 W HA -0.128 4.518 4.660 -0.024 0.000 0.513 76 W C -0.934 175.614 176.519 0.049 0.000 0.800 76 W CA -0.996 56.349 57.345 0.000 0.000 2.023 76 W CB -2.291 27.154 29.460 -0.025 0.000 1.670 76 W HN 0.009 7.793 8.180 -0.660 0.000 0.257 77 A N 1.764 124.719 122.820 0.227 0.000 2.605 77 A HA 0.251 4.722 4.320 0.251 0.000 0.294 77 A C -2.541 175.137 177.584 0.157 0.000 1.062 77 A CA -0.004 52.154 52.037 0.202 0.000 0.682 77 A CB 2.798 21.901 19.000 0.171 0.000 1.278 77 A HN -0.138 8.084 8.150 0.187 0.040 0.410 78 S N -0.586 115.215 115.700 0.167 0.000 2.614 78 S HA 0.578 5.245 4.470 0.163 -0.100 0.275 78 S C -1.274 173.443 174.600 0.194 0.000 1.161 78 S CA -0.310 57.986 58.200 0.161 0.000 0.969 78 S CB 2.694 65.965 63.200 0.118 0.000 1.059 78 S HN 0.182 8.610 8.310 0.195 0.000 0.482 79 I N 0.184 120.889 120.570 0.225 0.000 2.689 79 I HA 0.968 5.447 4.170 0.210 -0.183 0.299 79 I C -2.196 174.112 176.117 0.318 0.000 1.059 79 I CA -1.632 59.801 61.300 0.222 0.000 1.055 79 I CB 3.848 41.945 38.000 0.161 0.000 1.243 79 I HN 0.129 8.493 8.210 0.257 0.000 0.425 80 Y N 4.635 125.010 120.300 0.125 0.000 2.358 80 Y HA 0.132 4.744 4.550 0.104 0.000 0.324 80 Y C -1.520 174.444 175.900 0.106 0.000 1.123 80 Y CA -0.918 57.249 58.100 0.112 0.000 1.067 80 Y CB 4.120 42.649 38.460 0.115 0.000 1.230 80 Y HN 0.050 8.487 8.280 0.261 0.000 0.429 81 G N 6.121 114.798 108.800 -0.206 0.000 2.398 81 G HA2 0.341 4.480 3.960 0.076 0.000 0.246 81 G HA3 0.341 4.237 3.960 -0.108 0.000 0.246 81 G C -1.431 173.474 174.900 0.008 0.000 1.289 81 G CA 0.284 45.347 45.100 -0.061 0.000 0.869 81 G HN 0.186 8.189 8.290 -0.477 0.000 0.543 82 V N -0.384 119.622 119.914 0.155 0.000 3.158 82 V HA 0.551 4.811 4.120 0.232 0.000 0.311 82 V C -1.232 174.964 176.094 0.170 0.000 1.181 82 V CA -3.117 59.302 62.300 0.198 0.000 1.054 82 V CB 3.185 35.131 31.823 0.206 0.000 1.085 82 V HN 0.558 8.744 8.190 0.178 0.111 0.446 83 V N -5.321 114.668 119.914 0.124 0.000 2.973 83 V HA 0.501 4.679 4.120 0.098 0.000 0.314 83 V C -0.964 175.140 176.094 0.016 0.000 1.066 83 V CA -2.472 59.863 62.300 0.057 0.000 1.021 83 V CB 1.064 32.886 31.823 -0.002 0.000 1.076 83 V HN -0.509 7.753 8.190 0.120 0.000 0.462 84 G N -0.406 108.362 108.800 -0.054 0.000 2.694 84 G HA2 0.369 4.536 3.960 -0.042 0.000 0.290 84 G HA3 0.369 4.523 3.960 -0.027 -0.210 0.290 84 G C -2.832 171.986 174.900 -0.136 0.000 1.386 84 G CA -1.022 44.041 45.100 -0.061 0.000 0.872 84 G HN -0.417 7.790 8.290 -0.139 0.000 0.475 85 V N -4.356 115.495 119.914 -0.106 0.000 2.612 85 V HA 0.266 4.340 4.120 -0.076 0.000 0.301 85 V C -1.793 174.240 176.094 -0.101 0.000 1.059 85 V CA -2.100 60.145 62.300 -0.092 0.000 0.886 85 V CB 2.620 34.406 31.823 -0.062 0.000 1.007 85 V HN -0.189 7.947 8.190 -0.090 0.000 0.426 86 G N 4.654 113.470 108.800 0.027 0.000 2.675 86 G HA2 0.467 4.609 3.960 0.037 0.000 0.297 86 G HA3 0.467 4.549 3.960 0.203 0.000 0.297 86 G C -2.380 172.651 174.900 0.218 0.000 1.399 86 G CA -0.444 44.730 45.100 0.123 0.000 0.981 86 G HN 0.076 8.414 8.290 0.080 0.000 0.519 87 Y N 4.095 124.279 120.300 -0.194 0.000 2.655 87 Y HA 0.242 4.702 4.550 -0.151 0.000 0.336 87 Y C -1.745 173.706 175.900 -0.748 0.000 1.154 87 Y CA -0.461 57.462 58.100 -0.296 0.000 1.055 87 Y CB 3.918 42.310 38.460 -0.113 0.000 1.295 87 Y HN -0.299 7.907 8.280 -0.122 0.000 0.465 88 G N -0.460 108.030 108.800 -0.517 0.000 2.653 88 G HA2 -0.075 3.639 3.960 -0.700 0.000 0.265 88 G HA3 -0.075 3.750 3.960 -0.224 0.000 0.265 88 G C -2.200 172.698 174.900 -0.002 0.000 1.237 88 G CA -0.653 44.223 45.100 -0.373 0.000 0.946 88 G HN 0.229 8.256 8.290 -0.438 0.000 0.522 89 K N -2.076 118.346 120.400 0.036 0.000 2.367 89 K HA 0.297 4.626 4.320 0.015 0.000 0.272 89 K C -0.335 176.321 176.600 0.093 0.000 1.046 89 K CA -1.228 55.066 56.287 0.011 0.000 0.895 89 K CB 3.031 35.480 32.500 -0.084 0.000 1.512 89 K HN -0.257 8.024 8.250 0.051 0.000 0.433 90 F N -3.527 116.454 119.950 0.050 0.000 2.180 90 F HA -0.443 4.098 4.527 0.024 0.000 0.317 90 F C -1.556 174.255 175.800 0.019 0.000 0.129 90 F CA 1.735 59.754 58.000 0.033 0.000 0.910 90 F CB -0.813 38.210 39.000 0.039 0.000 4.124 90 F HN 0.310 8.320 8.300 -0.483 0.000 0.145 91 Q N -4.754 115.190 119.800 0.240 0.000 2.814 91 Q HA 0.154 4.551 4.340 0.095 0.000 0.322 91 Q C -2.080 173.978 176.000 0.097 0.000 0.861 91 Q CA -0.780 55.084 55.803 0.100 0.000 0.773 91 Q CB 2.992 31.723 28.738 -0.012 0.000 1.423 91 Q HN -0.138 8.324 8.270 0.320 0.000 0.495 92 T N 0.897 115.482 114.554 0.051 0.000 2.847 92 T HA 0.811 5.448 4.350 0.088 -0.235 0.291 92 T C -0.608 174.101 174.700 0.016 0.000 0.998 92 T CA -0.306 61.827 62.100 0.055 0.000 0.967 92 T CB 1.397 70.300 68.868 0.058 0.000 0.954 92 T HN 0.127 8.383 8.240 0.026 0.000 0.441 93 T N 4.796 119.353 114.554 0.006 0.000 3.769 93 T HA 0.014 4.383 4.350 0.031 0.000 0.271 93 T C 0.814 175.538 174.700 0.040 0.000 0.931 93 T CA 1.161 63.270 62.100 0.015 0.000 1.159 93 T CB 1.236 70.096 68.868 -0.013 0.000 1.083 93 T HN 0.357 8.607 8.240 0.017 0.000 0.418 94 E N -1.373 118.794 120.200 -0.055 0.000 4.510 94 E HA -0.402 3.709 4.350 -0.397 0.000 0.189 94 E C -0.247 176.353 176.600 -0.000 0.000 1.322 94 E CA 2.401 58.703 56.400 -0.162 0.000 2.269 94 E CB -1.247 28.352 29.700 -0.168 0.000 1.885 94 E HN 0.309 8.609 8.360 -0.099 0.000 0.337 95 Y N -0.144 120.117 120.300 -0.066 0.000 2.550 95 Y HA -0.082 4.448 4.550 -0.033 0.000 0.343 95 Y C -1.169 174.747 175.900 0.028 0.000 1.245 95 Y CA -1.097 56.991 58.100 -0.020 0.000 1.462 95 Y CB -0.163 38.293 38.460 -0.007 0.000 1.340 95 Y HN -0.451 7.981 8.280 0.378 0.074 0.604 96 P HA -0.009 4.482 4.420 0.117 0.000 0.264 96 P C -1.765 175.612 177.300 0.127 0.000 1.537 96 P CA 0.683 63.837 63.100 0.090 0.000 1.189 96 P CB -0.979 30.727 31.700 0.010 0.000 1.687 97 T N 2.605 117.276 114.554 0.196 0.000 3.525 97 T HA 0.063 4.485 4.350 0.120 0.000 0.286 97 T C -1.077 173.783 174.700 0.267 0.000 0.944 97 T CA 0.108 62.314 62.100 0.176 0.000 1.063 97 T CB 1.862 70.823 68.868 0.154 0.000 1.179 97 T HN 0.006 8.377 8.240 0.274 0.033 0.493 98 Y N -1.632 118.697 120.300 0.048 0.000 2.507 98 Y HA -0.453 4.131 4.550 0.057 0.000 0.022 98 Y C -1.159 174.770 175.900 0.049 0.000 1.702 98 Y CA 1.072 59.202 58.100 0.050 0.000 1.419 98 Y CB -0.678 37.810 38.460 0.047 0.000 2.064 98 Y HN -0.087 8.414 8.280 0.368 0.000 0.254 99 K N 0.517 120.973 120.400 0.093 0.000 2.988 99 K HA -0.012 4.359 4.320 0.084 0.000 0.198 99 K C -0.968 175.663 176.600 0.052 0.000 1.634 99 K CA 0.019 56.344 56.287 0.063 0.000 1.307 99 K CB 2.897 35.418 32.500 0.035 0.000 1.949 99 K HN 0.354 8.830 8.250 -0.017 -0.236 0.596 100 N N -0.261 118.448 118.700 0.015 0.000 2.607 100 N HA -0.306 4.441 4.740 0.011 0.000 0.285 100 N C -1.288 174.253 175.510 0.052 0.000 1.151 100 N CA 1.170 54.238 53.050 0.029 0.000 0.749 100 N CB -0.624 37.900 38.487 0.061 0.000 0.923 100 N HN 0.044 8.722 8.380 -0.035 -0.319 0.552 101 D N -0.072 120.362 120.400 0.056 0.000 3.239 101 D HA 0.062 4.739 4.640 0.062 0.000 0.265 101 D C 0.578 176.933 176.300 0.092 0.000 1.442 101 D CA 0.642 54.681 54.000 0.066 0.000 1.178 101 D CB 0.805 41.641 40.800 0.059 0.000 1.198 101 D HN 0.046 8.448 8.370 0.053 0.000 0.366 102 T N 4.059 118.678 114.554 0.108 0.000 2.987 102 T HA 0.029 4.522 4.350 0.240 0.000 0.288 102 T C -0.931 173.902 174.700 0.222 0.000 0.981 102 T CA 1.060 63.269 62.100 0.181 0.000 1.031 102 T CB -0.839 68.095 68.868 0.111 0.000 0.976 102 T HN -0.117 8.173 8.240 0.085 0.000 0.612 103 S N 3.061 118.907 115.700 0.243 0.000 2.769 103 S HA 0.136 4.792 4.470 0.311 0.000 0.150 103 S C -2.375 172.219 174.600 -0.011 0.000 1.034 103 S CA 0.835 59.138 58.200 0.172 0.000 1.096 103 S CB 0.883 64.120 63.200 0.063 0.000 1.567 103 S HN -0.229 8.200 8.310 0.199 0.000 0.435 104 D N 3.319 123.504 120.400 -0.358 0.000 2.795 104 D HA 0.094 4.615 4.640 -0.198 0.000 0.206 104 D C -2.050 173.618 176.300 -1.055 0.000 1.278 104 D CA -0.051 53.673 54.000 -0.460 0.000 0.839 104 D CB 2.033 42.689 40.800 -0.240 0.000 1.700 104 D HN -0.576 7.349 8.370 -0.740 0.000 0.549 105 Y N 2.509 122.430 120.300 -0.633 0.000 2.903 105 Y HA -0.086 4.169 4.550 -0.492 0.000 0.338 105 Y C -0.795 174.860 175.900 -0.409 0.000 1.265 105 Y CA 0.195 58.002 58.100 -0.488 0.000 1.532 105 Y CB 0.070 38.420 38.460 -0.184 0.000 1.293 105 Y HN -0.028 8.290 8.280 0.065 0.000 0.609 106 G N 2.474 111.129 108.800 -0.241 0.000 2.695 106 G HA2 -0.044 3.844 3.960 -0.119 0.000 0.213 106 G HA3 -0.044 4.125 3.960 0.348 0.000 0.213 106 G C -2.079 172.845 174.900 0.040 0.000 1.406 106 G CA -0.835 44.273 45.100 0.013 0.000 1.049 106 G HN 0.058 8.407 8.290 0.098 0.000 0.573 107 F N 0.440 120.412 119.950 0.037 0.000 2.565 107 F HA 0.249 4.853 4.527 0.129 0.000 0.313 107 F C -1.800 174.080 175.800 0.133 0.000 1.091 107 F CA -0.532 57.525 58.000 0.096 0.000 0.915 107 F CB 3.242 42.291 39.000 0.081 0.000 1.208 107 F HN -0.163 8.299 8.300 0.271 0.000 0.453 108 S N 2.916 118.544 115.700 -0.120 0.000 2.618 108 S HA 0.479 5.144 4.470 0.124 -0.120 0.277 108 S C -2.177 172.462 174.600 0.065 0.000 1.138 108 S CA -1.927 56.284 58.200 0.019 0.000 0.844 108 S CB 2.275 65.463 63.200 -0.021 0.000 1.127 108 S HN -0.158 7.728 8.310 -0.707 0.000 0.474 109 Y N -2.139 118.194 120.300 0.055 0.000 2.571 109 Y HA 0.430 5.124 4.550 0.009 -0.139 0.341 109 Y C -2.657 173.294 175.900 0.084 0.000 1.076 109 Y CA -1.590 56.549 58.100 0.064 0.000 1.029 109 Y CB 2.523 41.064 38.460 0.135 0.000 1.308 109 Y HN 0.255 8.442 8.280 -0.156 0.000 0.461 110 G N -2.444 106.490 108.800 0.223 0.000 3.022 110 G HA2 0.549 4.756 3.960 0.112 0.000 0.284 110 G HA3 0.549 4.585 3.960 0.126 0.000 0.284 110 G C -3.015 172.011 174.900 0.211 0.000 1.375 110 G CA -1.753 43.444 45.100 0.161 0.000 0.902 110 G HN 0.275 8.621 8.290 0.281 0.112 0.538 111 A N -2.119 120.814 122.820 0.188 0.000 2.475 111 A HA 0.852 5.427 4.320 0.179 -0.148 0.301 111 A C -1.688 176.004 177.584 0.181 0.000 1.059 111 A CA -1.411 50.736 52.037 0.183 0.000 0.710 111 A CB 3.584 22.687 19.000 0.172 0.000 1.288 111 A HN 0.102 8.362 8.150 0.183 0.000 0.408 112 G N 0.201 109.117 108.800 0.193 0.000 2.350 112 G HA2 0.547 4.597 3.960 0.151 0.000 0.306 112 G HA3 0.547 4.616 3.960 0.182 0.000 0.306 112 G C -2.293 172.722 174.900 0.192 0.000 1.094 112 G CA -0.491 44.716 45.100 0.179 0.000 0.953 112 G HN 0.814 9.126 8.290 0.218 0.109 0.420 113 L N 5.474 126.815 121.223 0.197 0.000 2.346 113 L HA 0.710 5.335 4.340 0.207 -0.161 0.276 113 L C -1.147 175.852 176.870 0.216 0.000 1.006 113 L CA -1.877 53.094 54.840 0.217 0.000 0.817 113 L CB 2.357 44.560 42.059 0.242 0.000 1.272 113 L HN -0.436 7.910 8.230 0.193 0.000 0.421 114 Q N 0.555 120.485 119.800 0.217 0.000 2.309 114 Q HA 0.262 4.700 4.340 0.163 0.000 0.254 114 Q C -2.105 174.030 176.000 0.226 0.000 0.938 114 Q CA -1.017 54.890 55.803 0.174 0.000 0.789 114 Q CB 1.872 30.666 28.738 0.093 0.000 1.313 114 Q HN 0.145 8.554 8.270 0.231 0.000 0.438 115 F N 5.133 125.124 119.950 0.069 0.000 2.563 115 F HA 0.374 4.938 4.527 0.062 0.000 0.316 115 F C -2.725 173.081 175.800 0.011 0.000 1.076 115 F CA -0.538 57.501 58.000 0.065 0.000 0.921 115 F CB 4.262 43.333 39.000 0.120 0.000 1.209 115 F HN 0.582 9.057 8.300 0.291 0.000 0.462 116 N N 5.770 124.082 118.700 -0.645 0.000 2.576 116 N HA 0.461 5.088 4.740 -0.190 0.000 0.269 116 N C -2.194 172.989 175.510 -0.546 0.000 1.058 116 N CA -2.151 50.650 53.050 -0.415 0.000 0.860 116 N CB 2.023 40.312 38.487 -0.330 0.000 1.249 116 N HN 0.271 7.863 8.380 -1.313 0.000 0.525 117 P HA 0.002 4.344 4.420 -0.129 0.000 0.227 117 P C -1.384 175.848 177.300 -0.113 0.000 1.161 117 P CA 1.101 64.160 63.100 -0.069 0.000 0.788 117 P CB 0.604 32.404 31.700 0.167 0.000 0.822 118 M N -2.202 117.323 119.600 -0.124 0.000 3.213 118 M HA 0.173 4.589 4.480 -0.106 0.000 0.278 118 M C -1.561 174.667 176.300 -0.121 0.000 1.332 118 M CA -0.497 54.741 55.300 -0.103 0.000 0.810 118 M CB 3.473 36.037 32.600 -0.061 0.000 1.676 118 M HN -0.697 7.486 8.290 -0.135 0.026 0.463 119 E N -1.557 118.586 120.200 -0.095 0.000 2.538 119 E HA 0.148 4.432 4.350 -0.109 0.000 0.207 119 E C -1.186 175.357 176.600 -0.094 0.000 1.002 119 E CA 0.048 56.394 56.400 -0.090 0.000 0.952 119 E CB 0.983 30.650 29.700 -0.055 0.000 1.031 119 E HN 0.114 8.431 8.360 -0.072 0.000 0.476 120 N N -3.916 114.734 118.700 -0.083 0.000 2.286 120 N HA -0.013 4.724 4.740 -0.107 -0.061 0.245 120 N C -1.972 173.474 175.510 -0.108 0.000 1.363 120 N CA -0.463 52.567 53.050 -0.035 0.000 0.822 120 N CB 0.990 39.531 38.487 0.091 0.000 1.345 120 N HN -0.294 7.968 8.380 -0.083 0.068 0.494 121 V N 0.169 119.983 119.914 -0.166 0.000 2.623 121 V HA 0.172 4.266 4.120 -0.339 -0.178 0.304 121 V C -2.442 173.550 176.094 -0.170 0.000 1.054 121 V CA -0.020 62.155 62.300 -0.208 0.000 0.882 121 V CB 2.907 34.655 31.823 -0.125 0.000 1.002 121 V HN -0.539 7.562 8.190 -0.149 0.000 0.424 122 A N 5.517 128.224 122.820 -0.189 0.000 2.486 122 A HA 0.741 5.121 4.320 -0.065 -0.099 0.300 122 A C -2.446 175.069 177.584 -0.115 0.000 1.048 122 A CA -1.569 50.397 52.037 -0.119 0.000 0.696 122 A CB 3.384 22.305 19.000 -0.133 0.000 1.278 122 A HN 0.108 8.104 8.150 -0.256 0.000 0.405 123 L N -3.814 117.387 121.223 -0.037 0.000 2.434 123 L HA 0.701 4.901 4.340 -0.233 0.000 0.260 123 L C -2.433 174.390 176.870 -0.079 0.000 0.983 123 L CA -1.086 53.674 54.840 -0.133 0.000 0.820 123 L CB 3.397 45.380 42.059 -0.126 0.000 1.361 123 L HN 0.157 8.422 8.230 0.058 0.000 0.410 124 D N -2.318 117.893 120.400 -0.315 0.000 2.661 124 D HA 0.216 4.997 4.640 0.132 -0.061 0.228 124 D C -2.377 173.689 176.300 -0.389 0.000 1.210 124 D CA -0.428 53.493 54.000 -0.133 0.000 0.826 124 D CB 4.112 44.878 40.800 -0.056 0.000 1.542 124 D HN 0.009 8.030 8.370 -0.581 0.000 0.447 125 F N -2.938 117.026 119.950 0.024 0.000 2.607 125 F HA 0.595 5.283 4.527 -0.073 -0.205 0.322 125 F C -1.177 174.666 175.800 0.072 0.000 1.176 125 F CA -0.662 57.352 58.000 0.024 0.000 0.977 125 F CB 3.999 43.061 39.000 0.104 0.000 1.242 125 F HN -0.392 8.071 8.300 0.271 0.000 0.465 126 S N 0.732 116.551 115.700 0.199 0.000 2.599 126 S HA 0.431 5.135 4.470 0.262 -0.077 0.287 126 S C -1.948 172.767 174.600 0.192 0.000 1.105 126 S CA -1.042 57.276 58.200 0.197 0.000 0.899 126 S CB 3.817 67.082 63.200 0.108 0.000 1.100 126 S HN 0.041 8.403 8.310 0.086 0.000 0.482 127 Y N 0.836 121.237 120.300 0.169 0.000 2.457 127 Y HA 0.405 5.242 4.550 0.227 -0.151 0.343 127 Y C -1.841 174.089 175.900 0.049 0.000 0.994 127 Y CA -0.439 57.754 58.100 0.155 0.000 1.031 127 Y CB 4.477 43.018 38.460 0.135 0.000 1.246 127 Y HN 0.558 9.025 8.280 0.311 0.000 0.449 128 E N 1.617 121.936 120.200 0.198 0.000 2.340 128 E HA 0.687 5.180 4.350 -0.050 -0.173 0.273 128 E C -2.242 174.379 176.600 0.035 0.000 0.891 128 E CA -1.879 54.549 56.400 0.046 0.000 0.757 128 E CB 5.112 34.832 29.700 0.034 0.000 1.231 128 E HN 0.667 9.165 8.360 0.229 0.000 0.439 129 Q N 0.608 120.367 119.800 -0.068 0.000 2.372 129 Q HA 0.439 4.782 4.340 0.004 0.000 0.273 129 Q C -1.564 174.426 176.000 -0.017 0.000 1.078 129 Q CA -1.170 54.611 55.803 -0.037 0.000 0.806 129 Q CB 3.185 31.887 28.738 -0.060 0.000 1.332 129 Q HN 0.409 8.573 8.270 -0.177 0.000 0.435 130 S N 1.181 116.898 115.700 0.029 0.000 2.632 130 S HA 0.510 5.041 4.470 0.102 0.000 0.289 130 S C -1.145 173.490 174.600 0.058 0.000 1.115 130 S CA -0.489 57.757 58.200 0.076 0.000 0.889 130 S CB 3.429 66.700 63.200 0.118 0.000 1.116 130 S HN 0.238 8.559 8.310 0.018 0.000 0.486 131 R N 1.894 122.440 120.500 0.078 0.000 2.407 131 R HA 0.377 4.878 4.340 0.027 -0.145 0.298 131 R C -0.821 175.510 176.300 0.052 0.000 1.166 131 R CA -0.564 55.567 56.100 0.052 0.000 1.006 131 R CB 0.960 31.296 30.300 0.059 0.000 1.145 131 R HN 0.470 8.812 8.270 0.120 0.000 0.538 132 I N 4.604 125.166 120.570 -0.012 0.000 2.287 132 I HA 0.102 4.287 4.170 0.025 0.000 0.290 132 I C -0.210 175.897 176.117 -0.017 0.000 1.069 132 I CA -0.913 60.344 61.300 -0.072 0.000 1.237 132 I CB 0.060 37.844 38.000 -0.360 0.000 1.418 132 I HN -0.127 8.068 8.210 -0.025 0.000 0.481 133 R N 9.150 129.672 120.500 0.036 0.000 3.251 133 R HA -0.351 4.014 4.340 0.041 0.000 0.249 133 R C -1.076 175.234 176.300 0.017 0.000 0.949 133 R CA 0.949 57.069 56.100 0.033 0.000 0.645 133 R CB -2.438 27.885 30.300 0.038 0.000 1.065 133 R HN 0.823 9.136 8.270 0.071 0.000 0.452 134 S N -7.646 108.063 115.700 0.017 0.000 3.380 134 S HA -0.427 4.050 4.470 0.012 0.000 0.300 134 S C -0.462 174.139 174.600 0.001 0.000 1.255 134 S CA 1.314 59.520 58.200 0.010 0.000 0.963 134 S CB -0.320 62.886 63.200 0.010 0.000 1.106 134 S HN 0.259 8.584 8.310 0.025 0.000 0.629 135 V N 3.416 123.327 119.914 -0.005 0.000 2.427 135 V HA -0.144 3.970 4.120 -0.010 0.000 0.268 135 V C -0.648 175.437 176.094 -0.014 0.000 1.046 135 V CA -0.388 61.904 62.300 -0.013 0.000 0.970 135 V CB -0.094 31.717 31.823 -0.020 0.000 1.001 135 V HN -0.343 7.649 8.190 -0.007 0.193 0.476 136 D N 8.119 128.510 120.400 -0.016 0.000 2.425 136 D HA -0.057 4.576 4.640 -0.012 0.000 0.247 136 D C -1.107 175.174 176.300 -0.032 0.000 1.147 136 D CA 0.895 54.883 54.000 -0.019 0.000 0.879 136 D CB 0.986 41.774 40.800 -0.020 0.000 1.179 136 D HN 0.229 8.590 8.370 -0.015 0.000 0.456 137 V N 4.625 124.518 119.914 -0.035 0.000 2.823 137 V HA 0.751 4.985 4.120 -0.088 -0.167 0.312 137 V C -0.325 175.742 176.094 -0.046 0.000 1.072 137 V CA -2.251 60.009 62.300 -0.066 0.000 0.937 137 V CB 3.487 35.263 31.823 -0.079 0.000 1.013 137 V HN -0.344 7.833 8.190 -0.021 0.000 0.430 138 G N 3.067 111.833 108.800 -0.057 0.000 2.513 138 G HA2 0.667 4.653 3.960 0.044 0.000 0.317 138 G HA3 0.667 4.636 3.960 0.016 0.000 0.317 138 G C -2.263 172.634 174.900 -0.005 0.000 1.277 138 G CA -0.605 44.497 45.100 0.004 0.000 0.955 138 G HN 0.447 8.677 8.290 -0.101 0.000 0.484 139 T N 4.347 118.939 114.554 0.063 0.000 2.991 139 T HA 0.733 5.278 4.350 0.055 -0.162 0.303 139 T C -1.486 173.268 174.700 0.089 0.000 1.015 139 T CA -0.708 61.427 62.100 0.059 0.000 1.007 139 T CB 2.571 71.450 68.868 0.019 0.000 1.034 139 T HN -0.294 8.026 8.240 0.134 0.000 0.446 140 W N 4.685 125.806 121.300 -0.298 0.000 3.083 140 W HA 0.721 5.224 4.660 -0.455 -0.116 0.333 140 W C -3.470 172.901 176.519 -0.247 0.000 1.217 140 W CA -2.314 54.724 57.345 -0.512 0.000 1.170 140 W CB 2.422 31.148 29.460 -1.225 0.000 1.437 140 W HN 0.038 8.348 8.180 0.216 0.000 0.557 141 I N -5.462 114.800 120.570 -0.513 0.000 2.465 141 I HA 0.857 4.766 4.170 -0.689 -0.153 0.291 141 I C -2.218 173.423 176.117 -0.792 0.000 1.014 141 I CA -1.703 59.239 61.300 -0.597 0.000 1.093 141 I CB 3.091 40.926 38.000 -0.275 0.000 1.267 141 I HN 0.095 8.113 8.210 -0.321 0.000 0.431 142 A N 3.552 125.782 122.820 -0.983 0.000 2.594 142 A HA 1.018 4.941 4.320 -0.948 -0.173 0.291 142 A C -1.794 175.443 177.584 -0.579 0.000 1.105 142 A CA -1.433 50.054 52.037 -0.917 0.000 0.694 142 A CB 3.870 22.204 19.000 -1.110 0.000 1.291 142 A HN -0.159 7.478 8.150 -0.855 0.000 0.410 143 G N -3.175 105.311 108.800 -0.523 0.000 2.325 143 G HA2 0.408 4.259 3.960 -0.181 0.000 0.295 143 G HA3 0.408 4.260 3.960 -0.220 -0.024 0.295 143 G C -2.690 172.043 174.900 -0.279 0.000 1.274 143 G CA 0.793 45.724 45.100 -0.282 0.000 0.857 143 G HN -0.107 7.724 8.290 -0.765 0.000 0.499 144 V N -4.157 115.640 119.914 -0.194 0.000 2.851 144 V HA 0.795 4.928 4.120 -0.228 -0.151 0.307 144 V C -1.984 173.949 176.094 -0.268 0.000 1.129 144 V CA -2.510 59.659 62.300 -0.217 0.000 0.932 144 V CB 2.461 34.180 31.823 -0.174 0.000 1.024 144 V HN 0.079 8.096 8.190 -0.142 0.087 0.426 145 G N 2.593 111.170 108.800 -0.372 0.000 3.382 145 G HA2 0.614 4.250 3.960 -0.540 0.000 0.183 145 G HA3 0.614 4.581 3.960 -0.238 -0.150 0.183 145 G C -1.991 172.296 174.900 -1.022 0.000 1.246 145 G CA -0.579 44.214 45.100 -0.512 0.000 0.828 145 G HN 0.310 8.400 8.290 -0.333 0.000 0.728 146 Y N -3.622 116.560 120.300 -0.196 0.000 2.728 146 Y HA 0.233 4.792 4.550 -0.273 -0.173 0.330 146 Y C -1.775 173.846 175.900 -0.465 0.000 1.234 146 Y CA -1.126 56.765 58.100 -0.349 0.000 1.070 146 Y CB 4.943 43.139 38.460 -0.441 0.000 1.300 146 Y HN -0.020 8.030 8.280 -0.202 0.109 0.467 147 R N 0.677 120.877 120.500 -0.499 0.000 2.539 147 R HA 0.304 4.460 4.340 -0.306 0.000 0.295 147 R C -2.422 173.623 176.300 -0.424 0.000 1.138 147 R CA -0.855 55.011 56.100 -0.390 0.000 0.936 147 R CB 1.465 31.631 30.300 -0.225 0.000 1.182 147 R HN 0.320 8.244 8.270 -0.578 0.000 0.459 148 F N 0.000 119.945 119.950 -0.008 0.000 2.286 148 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 148 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 148 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 148 F HN 0.000 8.255 8.300 -0.074 0.000 0.574