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 1q9f_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 4.179 4.320 -0.235 0.000 0.244 1 A C 0.000 177.501 177.584 -0.139 0.000 1.274 1 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 1 A CB 0.000 18.785 19.000 -0.359 0.000 0.831 2 T N -1.144 113.295 114.554 -0.193 0.000 2.853 2 T HA 0.133 4.434 4.350 -0.081 0.000 0.311 2 T C -2.350 172.227 174.700 -0.206 0.000 1.307 2 T CA -0.378 61.638 62.100 -0.140 0.000 1.019 2 T CB 1.373 70.176 68.868 -0.108 0.000 1.264 2 T HN -0.093 7.964 8.240 -0.305 0.000 0.497 3 S N 3.028 118.575 115.700 -0.255 0.000 2.707 3 S HA 0.397 4.643 4.470 -0.373 0.000 0.312 3 S C -0.924 173.486 174.600 -0.316 0.000 1.116 3 S CA -0.279 57.696 58.200 -0.374 0.000 1.078 3 S CB 2.302 65.221 63.200 -0.469 0.000 0.997 3 S HN 0.170 8.198 8.310 -0.249 0.133 0.477 4 T N 10.598 125.031 114.554 -0.203 0.000 2.782 4 T HA 0.115 4.441 4.350 -0.041 0.000 0.298 4 T C -0.951 173.751 174.700 0.003 0.000 0.944 4 T CA 0.179 62.235 62.100 -0.074 0.000 1.001 4 T CB -0.115 68.725 68.868 -0.047 0.000 0.932 4 T HN 0.644 8.741 8.240 -0.238 0.000 0.524 5 V N 6.404 126.365 119.914 0.078 0.000 2.339 5 V HA 0.388 4.679 4.120 0.286 0.000 0.261 5 V C -0.941 175.259 176.094 0.178 0.000 1.058 5 V CA -2.272 60.147 62.300 0.199 0.000 0.897 5 V CB -1.785 30.180 31.823 0.236 0.000 1.052 5 V HN 0.228 8.464 8.190 0.077 0.000 0.480 6 T N 2.620 117.250 114.554 0.126 0.000 2.916 6 T HA 0.639 5.179 4.350 0.055 -0.157 0.292 6 T C -0.777 173.946 174.700 0.038 0.000 1.064 6 T CA -2.560 59.573 62.100 0.054 0.000 1.011 6 T CB 3.481 72.344 68.868 -0.008 0.000 1.152 6 T HN -0.151 8.177 8.240 0.146 0.000 0.510 7 G N -2.057 106.730 108.800 -0.021 0.000 2.441 7 G HA2 0.418 4.507 3.960 -0.072 0.000 0.294 7 G HA3 0.418 4.445 3.960 0.030 -0.049 0.294 7 G C -2.794 172.012 174.900 -0.155 0.000 1.393 7 G CA 0.139 45.209 45.100 -0.050 0.000 0.796 7 G HN 0.122 8.464 8.290 -0.052 -0.084 0.494 8 G N -3.104 105.524 108.800 -0.288 0.000 2.373 8 G HA2 -0.045 3.715 3.960 -0.333 0.000 0.250 8 G HA3 -0.045 3.864 3.960 -0.294 -0.126 0.250 8 G C -3.199 171.385 174.900 -0.527 0.000 1.304 8 G CA 0.459 45.341 45.100 -0.364 0.000 0.948 8 G HN -0.576 7.522 8.290 -0.319 0.000 0.474 9 Y N -0.098 119.910 120.300 -0.487 0.000 2.528 9 Y HA 0.234 4.512 4.550 -0.454 0.000 0.335 9 Y C -2.321 173.207 175.900 -0.620 0.000 1.093 9 Y CA -0.498 57.328 58.100 -0.458 0.000 1.134 9 Y CB 2.670 40.951 38.460 -0.298 0.000 1.253 9 Y HN 0.078 8.190 8.280 -0.280 0.000 0.478 10 A N -0.046 122.488 122.820 -0.476 0.000 2.539 10 A HA 0.595 4.307 4.320 -1.187 -0.104 0.296 10 A C -2.197 175.263 177.584 -0.207 0.000 1.073 10 A CA -1.382 50.285 52.037 -0.615 0.000 0.700 10 A CB 3.467 22.161 19.000 -0.510 0.000 1.296 10 A HN 0.322 8.170 8.150 -0.504 0.000 0.405 11 Q N 0.401 120.116 119.800 -0.143 0.000 2.401 11 Q HA 0.327 4.838 4.340 0.073 -0.127 0.260 11 Q C -0.856 175.164 176.000 0.034 0.000 1.034 11 Q CA -0.995 54.870 55.803 0.104 0.000 0.737 11 Q CB 2.237 31.167 28.738 0.321 0.000 1.227 11 Q HN 0.057 8.057 8.270 -0.450 0.000 0.488 12 S N 5.997 121.664 115.700 -0.056 0.000 2.448 12 S HA 0.340 4.958 4.470 -0.084 -0.198 0.279 12 S C -0.699 173.848 174.600 -0.088 0.000 1.195 12 S CA -0.416 57.719 58.200 -0.109 0.000 1.051 12 S CB 0.569 63.639 63.200 -0.218 0.000 0.948 12 S HN 0.466 8.738 8.310 -0.063 0.000 0.493 13 D N 5.253 125.620 120.400 -0.055 0.000 2.547 13 D HA 0.400 4.992 4.640 -0.080 0.000 0.231 13 D C -2.415 173.845 176.300 -0.068 0.000 1.099 13 D CA -1.606 52.364 54.000 -0.052 0.000 0.901 13 D CB 3.426 44.227 40.800 0.001 0.000 1.478 13 D HN -0.027 8.326 8.370 -0.027 0.000 0.471 14 A N -0.307 122.466 122.820 -0.079 0.000 2.566 14 A HA 0.402 4.807 4.320 -0.051 -0.116 0.292 14 A C -1.040 176.512 177.584 -0.054 0.000 1.112 14 A CA -0.923 51.069 52.037 -0.075 0.000 0.707 14 A CB 2.955 21.880 19.000 -0.124 0.000 1.302 14 A HN 0.045 8.146 8.150 -0.081 0.000 0.409 15 Q N -1.225 118.555 119.800 -0.034 0.000 2.348 15 Q HA -0.417 3.920 4.340 -0.006 0.000 0.221 15 Q C -0.935 175.058 176.000 -0.012 0.000 0.735 15 Q CA 1.291 57.083 55.803 -0.019 0.000 1.351 15 Q CB 0.016 28.736 28.738 -0.030 0.000 1.640 15 Q HN 0.336 8.591 8.270 -0.025 0.000 0.667 16 G N -2.410 106.383 108.800 -0.012 0.000 2.372 16 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.207 16 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.207 16 G C -1.593 173.303 174.900 -0.007 0.000 1.473 16 G CA -0.348 44.748 45.100 -0.007 0.000 1.183 16 G HN -0.380 7.821 8.290 -0.014 0.080 0.607 17 Q N 2.042 121.842 119.800 0.000 0.000 2.436 17 Q HA -0.296 4.198 4.340 0.012 -0.146 0.292 17 Q C -1.370 174.633 176.000 0.005 0.000 1.229 17 Q CA 0.478 56.287 55.803 0.010 0.000 1.008 17 Q CB -1.254 27.499 28.738 0.024 0.000 1.220 17 Q HN 0.161 8.432 8.270 0.001 0.000 0.432 18 M N 2.728 122.330 119.600 0.004 0.000 2.204 18 M HA 0.033 4.515 4.480 0.003 0.000 0.407 18 M C -2.086 174.218 176.300 0.006 0.000 0.920 18 M CA 0.219 55.520 55.300 0.003 0.000 1.037 18 M CB 2.293 34.892 32.600 -0.001 0.000 2.010 18 M HN 0.037 8.326 8.290 -0.001 0.000 0.674 19 N N 0.552 119.257 118.700 0.009 0.000 2.479 19 N HA 0.175 4.918 4.740 0.005 0.000 0.261 19 N C -1.405 174.121 175.510 0.027 0.000 0.979 19 N CA -0.768 52.286 53.050 0.006 0.000 0.930 19 N CB 0.742 39.219 38.487 -0.017 0.000 1.172 19 N HN -0.230 8.155 8.380 0.009 0.000 0.499 20 K N 5.054 125.475 120.400 0.036 0.000 2.245 20 K HA -0.156 4.223 4.320 0.098 0.000 0.281 20 K C -1.317 175.316 176.600 0.056 0.000 1.079 20 K CA 0.953 57.278 56.287 0.064 0.000 1.000 20 K CB -0.758 31.770 32.500 0.046 0.000 1.038 20 K HN 0.480 8.743 8.250 0.022 0.000 0.430 21 M N 4.286 123.916 119.600 0.049 0.000 2.035 21 M HA 0.198 4.700 4.480 0.036 0.000 0.286 21 M C -2.015 174.286 176.300 0.003 0.000 0.907 21 M CA -0.557 54.755 55.300 0.020 0.000 0.935 21 M CB 2.626 35.214 32.600 -0.020 0.000 1.557 21 M HN -0.296 8.024 8.290 0.051 0.000 0.426 22 G N 0.857 109.671 108.800 0.023 0.000 2.682 22 G HA2 0.315 4.254 3.960 -0.169 0.000 0.303 22 G HA3 0.315 4.330 3.960 -0.205 -0.178 0.303 22 G C -2.447 172.353 174.900 -0.166 0.000 1.341 22 G CA -0.218 44.800 45.100 -0.137 0.000 0.784 22 G HN -0.150 8.187 8.290 0.079 0.000 0.497 23 G N -1.700 106.831 108.800 -0.449 0.000 3.410 23 G HA2 0.267 4.254 3.960 0.045 0.000 0.127 23 G HA3 0.267 4.413 3.960 0.186 -0.074 0.127 23 G C -2.027 172.733 174.900 -0.234 0.000 1.332 23 G CA 0.647 45.681 45.100 -0.109 0.000 1.156 23 G HN 0.156 7.984 8.290 -0.769 0.000 0.591 24 F N -0.652 119.104 119.950 -0.324 0.000 2.692 24 F HA 0.459 4.825 4.527 -0.451 -0.109 0.320 24 F C -2.087 173.510 175.800 -0.339 0.000 1.123 24 F CA -0.979 56.807 58.000 -0.358 0.000 0.961 24 F CB 4.579 43.423 39.000 -0.260 0.000 1.383 24 F HN -0.702 7.603 8.300 0.009 0.000 0.483 25 N N -1.215 117.360 118.700 -0.208 0.000 2.284 25 N HA 0.180 4.813 4.740 -0.178 0.000 0.289 25 N C -2.258 173.221 175.510 -0.051 0.000 1.179 25 N CA -0.660 52.289 53.050 -0.169 0.000 0.774 25 N CB 3.384 41.726 38.487 -0.242 0.000 1.548 25 N HN -0.186 8.120 8.380 -0.124 0.000 0.473 26 L N 1.411 122.601 121.223 -0.055 0.000 2.464 26 L HA 0.509 5.054 4.340 0.036 -0.184 0.266 26 L C -1.964 174.955 176.870 0.081 0.000 0.965 26 L CA -0.624 54.224 54.840 0.013 0.000 0.833 26 L CB 3.127 45.169 42.059 -0.028 0.000 1.296 26 L HN 0.351 8.533 8.230 -0.079 0.000 0.405 27 K N 6.388 126.853 120.400 0.108 0.000 2.345 27 K HA 0.273 4.771 4.320 0.166 -0.079 0.255 27 K C -2.223 174.510 176.600 0.223 0.000 0.934 27 K CA -1.175 55.196 56.287 0.140 0.000 0.801 27 K CB 2.415 34.957 32.500 0.071 0.000 1.137 27 K HN 0.637 8.857 8.250 0.102 0.092 0.424 28 Y N 4.113 124.440 120.300 0.045 0.000 2.274 28 Y HA 0.298 4.851 4.550 0.005 0.000 0.323 28 Y C -1.590 174.335 175.900 0.042 0.000 1.171 28 Y CA -0.147 57.971 58.100 0.029 0.000 1.163 28 Y CB 1.832 40.312 38.460 0.033 0.000 1.183 28 Y HN 0.300 8.696 8.280 0.193 0.000 0.424 29 R N 6.379 126.697 120.500 -0.304 0.000 2.799 29 R HA 0.301 4.571 4.340 -0.116 0.000 0.270 29 R C -2.462 173.718 176.300 -0.201 0.000 1.010 29 R CA -1.819 54.176 56.100 -0.175 0.000 0.916 29 R CB 3.759 34.028 30.300 -0.052 0.000 1.228 29 R HN 0.495 8.510 8.270 -0.425 0.000 0.469 30 Y N 0.842 121.013 120.300 -0.215 0.000 2.403 30 Y HA 0.204 4.613 4.550 -0.235 0.000 0.323 30 Y C -0.660 175.170 175.900 -0.117 0.000 1.226 30 Y CA -1.125 56.868 58.100 -0.179 0.000 1.235 30 Y CB 2.434 40.822 38.460 -0.120 0.000 1.248 30 Y HN 0.245 8.574 8.280 0.082 0.000 0.489 31 E N 2.835 122.591 120.200 -0.740 0.000 2.288 31 E HA 0.299 4.620 4.350 -0.281 -0.139 0.268 31 E C -1.374 174.855 176.600 -0.618 0.000 0.885 31 E CA -2.170 53.935 56.400 -0.491 0.000 0.767 31 E CB 3.581 33.074 29.700 -0.344 0.000 1.220 31 E HN 0.076 7.546 8.360 -1.484 0.000 0.427 32 E N 2.542 122.568 120.200 -0.290 0.000 2.369 32 E HA -0.043 4.224 4.350 -0.138 0.000 0.255 32 E C -0.900 175.615 176.600 -0.143 0.000 1.172 32 E CA 0.028 56.331 56.400 -0.162 0.000 0.932 32 E CB 1.046 30.719 29.700 -0.045 0.000 1.040 32 E HN 0.289 8.535 8.360 -0.189 0.000 0.454 33 D N 1.802 122.170 120.400 -0.053 0.000 2.894 33 D HA 0.144 4.753 4.640 -0.052 0.000 0.273 33 D C -1.279 175.016 176.300 -0.008 0.000 1.328 33 D CA 0.177 54.161 54.000 -0.026 0.000 0.845 33 D CB -0.405 40.409 40.800 0.022 0.000 1.072 33 D HN 0.273 8.636 8.370 -0.012 0.000 0.484 34 N N -1.674 117.019 118.700 -0.012 0.000 2.666 34 N HA -0.029 4.710 4.740 -0.001 0.000 0.369 34 N C -0.748 174.766 175.510 0.006 0.000 0.609 34 N CA 0.605 53.657 53.050 0.003 0.000 1.718 34 N CB 0.009 38.506 38.487 0.017 0.000 1.155 34 N HN -0.155 8.128 8.380 -0.029 0.079 1.821 35 S N 0.904 116.625 115.700 0.036 0.000 2.614 35 S HA 0.255 4.762 4.470 0.062 0.000 0.265 35 S C -1.922 172.681 174.600 0.005 0.000 1.303 35 S CA -1.866 56.381 58.200 0.079 0.000 1.000 35 S CB 0.665 64.002 63.200 0.230 0.000 0.935 35 S HN -0.089 8.245 8.310 0.041 0.000 0.551 36 P HA 0.063 4.402 4.420 -0.136 0.000 0.226 36 P C -2.329 174.866 177.300 -0.175 0.000 1.783 36 P CA -0.501 62.486 63.100 -0.188 0.000 0.980 36 P CB -1.345 30.182 31.700 -0.288 0.000 1.967 37 L N 3.107 124.343 121.223 0.021 0.000 2.305 37 L HA 0.634 5.285 4.340 0.288 -0.138 0.284 37 L C -1.640 175.232 176.870 0.003 0.000 1.013 37 L CA -1.299 53.634 54.840 0.154 0.000 0.819 37 L CB 2.553 44.743 42.059 0.218 0.000 1.227 37 L HN -0.417 7.761 8.230 -0.009 0.047 0.417 38 G N 4.892 113.689 108.800 -0.005 0.000 2.735 38 G HA2 0.809 4.852 3.960 -0.082 0.000 0.301 38 G HA3 0.809 4.737 3.960 -0.052 0.000 0.301 38 G C -2.362 172.518 174.900 -0.033 0.000 1.279 38 G CA -1.422 43.650 45.100 -0.047 0.000 1.019 38 G HN 0.899 9.213 8.290 0.039 0.000 0.497 39 V N -1.227 118.668 119.914 -0.031 0.000 3.001 39 V HA 0.299 4.402 4.120 -0.028 0.000 0.314 39 V C -1.289 174.805 176.094 -0.001 0.000 1.099 39 V CA -1.171 61.119 62.300 -0.016 0.000 0.989 39 V CB 4.129 35.952 31.823 0.000 0.000 1.040 39 V HN -0.309 7.855 8.190 -0.043 0.000 0.434 40 I N 3.741 124.324 120.570 0.021 0.000 2.478 40 I HA 0.291 4.481 4.170 0.034 0.000 0.287 40 I C -2.224 173.925 176.117 0.053 0.000 1.042 40 I CA -1.176 60.151 61.300 0.044 0.000 1.067 40 I CB 3.792 41.835 38.000 0.072 0.000 1.233 40 I HN 0.568 8.791 8.210 0.021 0.000 0.431 41 G N 5.900 114.734 108.800 0.056 0.000 2.522 41 G HA2 0.398 4.386 3.960 0.048 0.000 0.318 41 G HA3 0.398 4.403 3.960 0.075 0.000 0.318 41 G C -1.259 173.687 174.900 0.077 0.000 1.192 41 G CA -1.407 43.731 45.100 0.063 0.000 0.988 41 G HN 0.185 8.508 8.290 0.054 0.000 0.480 42 S N 5.824 121.561 115.700 0.063 0.000 2.565 42 S HA 0.066 4.575 4.470 0.066 0.000 0.274 42 S C -1.258 173.402 174.600 0.099 0.000 1.309 42 S CA 0.500 58.740 58.200 0.067 0.000 1.043 42 S CB 1.000 64.228 63.200 0.047 0.000 0.939 42 S HN -0.412 7.929 8.310 0.051 0.000 0.504 43 F N 4.618 124.530 119.950 -0.063 0.000 2.573 43 F HA 0.355 4.798 4.527 -0.141 0.000 0.316 43 F C -1.956 173.776 175.800 -0.115 0.000 1.148 43 F CA -1.344 56.596 58.000 -0.100 0.000 0.940 43 F CB 3.568 42.532 39.000 -0.060 0.000 1.214 43 F HN 0.384 8.782 8.300 0.163 0.000 0.448 44 T N 7.055 121.750 114.554 0.235 0.000 2.912 44 T HA 0.270 4.611 4.350 -0.015 0.000 0.288 44 T C -2.309 172.471 174.700 0.134 0.000 1.030 44 T CA -1.474 60.664 62.100 0.062 0.000 1.020 44 T CB 2.055 70.908 68.868 -0.025 0.000 1.056 44 T HN -0.077 8.312 8.240 0.249 0.000 0.480 45 Y N 5.628 125.870 120.300 -0.097 0.000 2.361 45 Y HA 0.260 4.836 4.550 0.043 0.000 0.328 45 Y C -1.978 173.886 175.900 -0.060 0.000 1.044 45 Y CA -0.779 57.291 58.100 -0.050 0.000 1.085 45 Y CB 3.251 41.643 38.460 -0.113 0.000 1.194 45 Y HN 0.218 8.507 8.280 0.015 0.000 0.438 46 T N 5.507 119.884 114.554 -0.295 0.000 2.770 46 T HA 0.241 4.549 4.350 -0.105 -0.022 0.283 46 T C -1.535 173.022 174.700 -0.238 0.000 0.988 46 T CA -0.503 61.494 62.100 -0.172 0.000 0.957 46 T CB 1.405 70.232 68.868 -0.069 0.000 0.930 46 T HN 0.402 8.395 8.240 -0.412 0.000 0.443 47 E N 2.728 122.875 120.200 -0.088 0.000 3.085 47 E HA 0.204 4.503 4.350 -0.085 0.000 0.179 47 E C -1.239 175.375 176.600 0.024 0.000 0.951 47 E CA -0.611 55.769 56.400 -0.033 0.000 1.326 47 E CB 2.091 31.843 29.700 0.087 0.000 1.043 47 E HN 0.440 8.673 8.360 -0.021 0.114 0.457 48 K N -0.287 120.122 120.400 0.014 0.000 2.123 48 K HA 0.115 4.452 4.320 0.028 0.000 0.259 48 K C -1.135 175.436 176.600 -0.048 0.000 0.960 48 K CA -0.736 55.560 56.287 0.016 0.000 0.872 48 K CB 0.958 33.494 32.500 0.060 0.000 1.079 48 K HN -0.342 7.904 8.250 -0.007 0.000 0.440 49 S N 0.566 116.208 115.700 -0.095 0.000 2.566 49 S HA 0.090 4.463 4.470 -0.162 0.000 0.298 49 S C -1.084 173.435 174.600 -0.135 0.000 1.083 49 S CA -0.355 57.733 58.200 -0.186 0.000 0.978 49 S CB 2.168 65.127 63.200 -0.402 0.000 1.073 49 S HN 0.112 8.380 8.310 -0.071 0.000 0.491 50 R N 3.302 123.729 120.500 -0.122 0.000 2.472 50 R HA 0.293 4.607 4.340 -0.044 0.000 0.294 50 R C -1.332 174.951 176.300 -0.028 0.000 1.243 50 R CA -0.782 55.285 56.100 -0.054 0.000 1.023 50 R CB 1.240 31.523 30.300 -0.027 0.000 1.157 50 R HN 0.062 8.243 8.270 -0.149 0.000 0.530 51 T N 2.936 117.483 114.554 -0.012 0.000 2.788 51 T HA 0.001 4.385 4.350 0.058 0.000 0.280 51 T C -0.352 174.364 174.700 0.027 0.000 0.984 51 T CA -0.122 61.999 62.100 0.035 0.000 0.972 51 T CB 0.988 69.894 68.868 0.063 0.000 1.039 51 T HN 0.099 8.324 8.240 -0.024 0.000 0.530 52 A N 4.226 127.069 122.820 0.037 0.000 2.486 52 A HA 0.152 4.486 4.320 0.023 0.000 0.120 52 A C -1.635 175.969 177.584 0.034 0.000 1.491 52 A CA 0.881 52.936 52.037 0.030 0.000 2.442 52 A CB 0.343 19.359 19.000 0.027 0.000 2.498 52 A HN 0.492 8.671 8.150 0.048 0.000 1.090 53 S N -0.479 115.245 115.700 0.039 0.000 2.828 53 S HA 0.057 4.552 4.470 0.041 0.000 0.149 53 S C -0.995 173.638 174.600 0.054 0.000 0.924 53 S CA 0.330 58.555 58.200 0.041 0.000 1.044 53 S CB -0.098 63.121 63.200 0.032 0.000 1.595 53 S HN 0.029 8.365 8.310 0.043 0.000 0.454 54 S N 1.816 117.557 115.700 0.069 0.000 2.842 54 S HA 0.118 4.658 4.470 0.117 0.000 0.240 54 S C -0.492 174.174 174.600 0.110 0.000 0.987 54 S CA 0.675 58.939 58.200 0.108 0.000 1.166 54 S CB 1.086 64.355 63.200 0.116 0.000 0.942 54 S HN 0.220 8.567 8.310 0.062 0.000 0.403 55 G N 2.650 111.491 108.800 0.068 0.000 2.245 55 G HA2 -0.274 3.718 3.960 0.052 0.000 0.130 55 G HA3 -0.274 3.623 3.960 -0.106 0.000 0.130 55 G C -1.261 173.659 174.900 0.033 0.000 1.040 55 G CA -0.270 44.836 45.100 0.010 0.000 0.713 55 G HN 0.134 8.470 8.290 0.077 0.000 0.488 56 D N 1.657 122.107 120.400 0.084 0.000 2.416 56 D HA -0.017 4.679 4.640 0.093 0.000 0.240 56 D C -1.682 174.665 176.300 0.078 0.000 1.250 56 D CA 0.000 54.049 54.000 0.081 0.000 0.967 56 D CB -0.266 40.570 40.800 0.059 0.000 1.059 56 D HN -0.054 8.366 8.370 0.083 0.000 0.512 57 Y N 4.296 124.584 120.300 -0.020 0.000 2.960 57 Y HA 0.061 4.608 4.550 -0.005 0.000 0.343 57 Y C -1.733 174.178 175.900 0.020 0.000 1.106 57 Y CA -1.529 56.562 58.100 -0.015 0.000 1.221 57 Y CB 0.335 38.764 38.460 -0.053 0.000 1.232 57 Y HN -0.722 7.654 8.280 0.161 0.000 0.577 58 N N 5.061 123.722 118.700 -0.065 0.000 2.360 58 N HA -0.256 4.530 4.740 0.078 0.000 0.292 58 N C -0.518 175.015 175.510 0.037 0.000 1.330 58 N CA 0.831 53.885 53.050 0.006 0.000 1.009 58 N CB -0.079 38.384 38.487 -0.040 0.000 1.419 58 N HN -0.120 8.133 8.380 -0.114 0.058 0.487 59 K N 5.538 126.009 120.400 0.118 0.000 2.102 59 K HA 0.003 4.380 4.320 0.094 0.000 0.244 59 K C 0.295 176.939 176.600 0.074 0.000 1.021 59 K CA -0.040 56.313 56.287 0.110 0.000 0.913 59 K CB 1.352 33.938 32.500 0.144 0.000 1.062 59 K HN -0.118 8.229 8.250 0.163 0.000 0.485 60 N N -2.426 116.293 118.700 0.032 0.000 6.481 60 N HA -0.390 4.332 4.740 -0.030 0.000 0.407 60 N C -1.797 173.687 175.510 -0.043 0.000 0.969 60 N CA 1.336 54.371 53.050 -0.025 0.000 1.867 60 N CB 0.391 38.837 38.487 -0.069 0.000 0.742 60 N HN 0.079 8.484 8.380 0.041 0.000 0.489 61 Q N -2.799 116.946 119.800 -0.092 0.000 2.413 61 Q HA 0.271 4.572 4.340 -0.064 0.000 0.276 61 Q C -0.535 175.396 176.000 -0.115 0.000 1.099 61 Q CA -0.752 54.989 55.803 -0.103 0.000 0.814 61 Q CB 2.147 30.770 28.738 -0.192 0.000 1.379 61 Q HN -0.059 8.142 8.270 -0.116 0.000 0.436 62 Y N 0.866 121.105 120.300 -0.102 0.000 2.300 62 Y HA 0.029 4.677 4.550 -0.088 -0.151 0.328 62 Y C -0.136 175.814 175.900 0.083 0.000 1.270 62 Y CA 0.759 58.830 58.100 -0.049 0.000 1.352 62 Y CB 2.204 40.632 38.460 -0.054 0.000 1.286 62 Y HN 0.414 8.764 8.280 0.117 0.000 0.536 63 Y N 0.433 120.832 120.300 0.166 0.000 2.470 63 Y HA 0.177 4.875 4.550 0.247 0.000 0.341 63 Y C -2.269 173.783 175.900 0.255 0.000 1.021 63 Y CA -0.878 57.354 58.100 0.219 0.000 1.025 63 Y CB 4.512 43.093 38.460 0.202 0.000 1.266 63 Y HN 0.122 8.600 8.280 0.330 0.000 0.448 64 G N 4.861 113.625 108.800 -0.059 0.000 2.719 64 G HA2 0.596 4.822 3.960 0.155 0.000 0.284 64 G HA3 0.596 4.590 3.960 0.057 0.000 0.284 64 G C -2.925 171.911 174.900 -0.106 0.000 1.488 64 G CA -0.065 45.054 45.100 0.032 0.000 1.139 64 G HN 0.294 8.323 8.290 -0.436 0.000 0.552 65 I N 1.545 122.096 120.570 -0.032 0.000 2.382 65 I HA 0.581 4.648 4.170 -0.172 0.000 0.285 65 I C -1.761 174.353 176.117 -0.006 0.000 1.007 65 I CA -1.825 59.428 61.300 -0.078 0.000 1.142 65 I CB 0.954 38.926 38.000 -0.046 0.000 1.289 65 I HN 0.351 8.598 8.210 0.063 0.000 0.453 66 T N 9.801 124.356 114.554 0.001 0.000 2.876 66 T HA 0.513 5.067 4.350 0.066 -0.165 0.289 66 T C -1.565 173.162 174.700 0.046 0.000 1.014 66 T CA -0.892 61.239 62.100 0.051 0.000 0.986 66 T CB 3.036 71.952 68.868 0.079 0.000 1.021 66 T HN 0.042 8.266 8.240 -0.027 0.000 0.458 67 A N 2.510 125.372 122.820 0.070 0.000 2.593 67 A HA 0.944 5.442 4.320 0.057 -0.144 0.290 67 A C -2.225 175.416 177.584 0.095 0.000 1.126 67 A CA -1.502 50.573 52.037 0.064 0.000 0.695 67 A CB 3.660 22.684 19.000 0.041 0.000 1.290 67 A HN 0.841 8.944 8.150 0.091 0.101 0.414 68 G N -4.203 104.645 108.800 0.080 0.000 2.316 68 G HA2 0.284 4.291 3.960 0.078 0.000 0.296 68 G HA3 0.284 4.338 3.960 0.157 0.000 0.296 68 G C -3.662 171.242 174.900 0.007 0.000 1.399 68 G CA 0.278 45.430 45.100 0.086 0.000 0.833 68 G HN -0.433 7.890 8.290 0.055 0.000 0.565 69 P HA 0.322 4.755 4.420 -0.113 -0.081 0.297 69 P C -2.231 174.959 177.300 -0.182 0.000 1.307 69 P CA -1.262 61.708 63.100 -0.216 0.000 0.773 69 P CB 2.135 33.583 31.700 -0.419 0.000 1.265 70 A N -3.631 119.121 122.820 -0.112 0.000 2.422 70 A HA 0.348 4.719 4.320 0.084 0.000 0.302 70 A C -2.649 174.985 177.584 0.083 0.000 1.041 70 A CA -0.425 51.622 52.037 0.017 0.000 0.708 70 A CB 3.008 22.042 19.000 0.057 0.000 1.257 70 A HN 0.396 8.405 8.150 -0.096 0.084 0.414 71 Y N 2.262 122.561 120.300 -0.001 0.000 2.581 71 Y HA 0.631 5.334 4.550 -0.014 -0.162 0.337 71 Y C -1.104 174.851 175.900 0.091 0.000 1.108 71 Y CA -0.352 57.759 58.100 0.019 0.000 1.033 71 Y CB 4.688 43.144 38.460 -0.006 0.000 1.318 71 Y HN 0.280 8.729 8.280 0.282 0.000 0.459 72 R N 2.420 122.738 120.500 -0.304 0.000 2.459 72 R HA 0.245 4.784 4.340 0.022 -0.186 0.281 72 R C 0.641 176.976 176.300 0.058 0.000 1.050 72 R CA -0.173 55.862 56.100 -0.108 0.000 1.055 72 R CB 1.003 31.182 30.300 -0.202 0.000 1.045 72 R HN 0.460 8.141 8.270 -0.981 0.000 0.495 73 I N 4.106 124.751 120.570 0.125 0.000 2.133 73 I HA -0.360 3.931 4.170 0.202 0.000 0.238 73 I C 0.690 176.880 176.117 0.121 0.000 1.074 73 I CA 2.899 64.293 61.300 0.156 0.000 1.342 73 I CB 0.341 38.430 38.000 0.149 0.000 1.053 73 I HN 0.359 8.640 8.210 0.118 0.000 0.404 74 N N -3.680 115.074 118.700 0.090 0.000 3.502 74 N HA -0.047 4.714 4.740 0.035 0.000 0.226 74 N C -1.654 173.833 175.510 -0.038 0.000 1.133 74 N CA 0.248 53.321 53.050 0.038 0.000 1.143 74 N CB 2.247 40.769 38.487 0.059 0.000 1.346 74 N HN -0.073 8.372 8.380 0.108 0.000 0.720 75 D N -2.027 118.334 120.400 -0.066 0.000 3.117 75 D HA 0.165 4.738 4.640 -0.111 0.000 0.241 75 D C -1.618 174.533 176.300 -0.249 0.000 1.385 75 D CA -0.020 53.886 54.000 -0.157 0.000 0.855 75 D CB -0.490 40.182 40.800 -0.213 0.000 1.498 75 D HN -0.163 8.206 8.370 -0.001 0.000 0.584 76 W N 1.694 122.968 121.300 -0.043 0.000 4.705 76 W HA 0.435 5.067 4.660 -0.046 0.000 0.194 76 W C -0.656 175.831 176.519 -0.054 0.000 0.966 76 W CA 0.452 57.774 57.345 -0.039 0.000 2.145 76 W CB 1.150 30.601 29.460 -0.014 0.000 0.852 76 W HN -0.006 8.264 8.180 0.149 0.000 0.946 77 A N -1.817 121.141 122.820 0.231 0.000 2.594 77 A HA 0.279 4.639 4.320 0.067 0.000 0.291 77 A C -2.443 175.201 177.584 0.099 0.000 1.105 77 A CA -0.505 51.608 52.037 0.127 0.000 0.694 77 A CB 2.372 21.459 19.000 0.144 0.000 1.291 77 A HN -0.540 7.759 8.150 0.250 0.000 0.410 78 S N -0.882 114.872 115.700 0.090 0.000 2.733 78 S HA 0.575 5.284 4.470 0.123 -0.166 0.307 78 S C -0.814 173.882 174.600 0.160 0.000 1.127 78 S CA -0.744 57.520 58.200 0.107 0.000 1.097 78 S CB 0.948 64.179 63.200 0.050 0.000 1.003 78 S HN 0.486 8.848 8.310 0.087 0.000 0.477 79 I N 0.480 121.170 120.570 0.201 0.000 2.865 79 I HA 0.813 5.228 4.170 0.219 -0.113 0.302 79 I C -2.493 173.805 176.117 0.301 0.000 1.140 79 I CA -1.632 59.797 61.300 0.215 0.000 1.021 79 I CB 3.603 41.698 38.000 0.158 0.000 1.233 79 I HN -0.364 7.975 8.210 0.215 0.000 0.427 80 Y N 3.225 123.591 120.300 0.110 0.000 2.670 80 Y HA 0.212 4.822 4.550 0.100 0.000 0.334 80 Y C -1.488 174.474 175.900 0.103 0.000 1.185 80 Y CA -0.468 57.695 58.100 0.104 0.000 1.053 80 Y CB 4.794 43.317 38.460 0.105 0.000 1.298 80 Y HN 0.191 8.638 8.280 0.279 0.000 0.459 81 G N 0.151 108.936 108.800 -0.025 0.000 2.403 81 G HA2 0.324 4.476 3.960 0.099 0.000 0.259 81 G HA3 0.324 4.292 3.960 0.014 0.000 0.259 81 G C -1.839 173.208 174.900 0.245 0.000 1.244 81 G CA -0.103 45.051 45.100 0.090 0.000 0.849 81 G HN 0.105 8.088 8.290 -0.512 0.000 0.532 82 V N 0.095 120.138 119.914 0.215 0.000 2.962 82 V HA 0.866 5.211 4.120 0.218 -0.094 0.313 82 V C -2.002 174.218 176.094 0.211 0.000 1.099 82 V CA -2.210 60.215 62.300 0.209 0.000 0.971 82 V CB 3.582 35.515 31.823 0.183 0.000 1.028 82 V HN 0.061 8.258 8.190 0.193 0.109 0.430 83 V N -1.768 118.260 119.914 0.191 0.000 3.087 83 V HA 0.799 5.229 4.120 0.271 -0.147 0.306 83 V C -1.114 175.079 176.094 0.164 0.000 1.187 83 V CA -2.135 60.292 62.300 0.212 0.000 0.999 83 V CB 3.548 35.490 31.823 0.199 0.000 1.049 83 V HN 0.552 8.841 8.190 0.165 0.000 0.431 84 G N 1.661 110.564 108.800 0.172 0.000 2.561 84 G HA2 0.679 4.693 3.960 0.062 0.000 0.310 84 G HA3 0.679 4.757 3.960 0.099 -0.058 0.310 84 G C -3.588 171.341 174.900 0.048 0.000 1.292 84 G CA 0.264 45.423 45.100 0.098 0.000 0.811 84 G HN 0.543 8.976 8.290 0.238 0.000 0.482 85 V N -1.091 118.836 119.914 0.021 0.000 3.049 85 V HA 0.825 5.129 4.120 0.009 -0.178 0.309 85 V C -2.435 173.756 176.094 0.162 0.000 1.148 85 V CA -2.736 59.570 62.300 0.011 0.000 0.990 85 V CB 4.595 36.319 31.823 -0.165 0.000 1.039 85 V HN 0.257 8.476 8.190 0.049 0.000 0.430 86 G N 4.214 113.167 108.800 0.255 0.000 2.530 86 G HA2 0.625 4.933 3.960 0.331 0.000 0.316 86 G HA3 0.625 4.783 3.960 0.331 0.000 0.316 86 G C -3.318 171.840 174.900 0.430 0.000 1.298 86 G CA -1.404 43.905 45.100 0.348 0.000 0.948 86 G HN 0.456 8.897 8.290 0.252 0.000 0.486 87 Y N 6.527 126.957 120.300 0.216 0.000 2.326 87 Y HA 0.522 4.909 4.550 -0.272 0.000 0.329 87 Y C -2.352 173.300 175.900 -0.414 0.000 0.973 87 Y CA -2.078 55.949 58.100 -0.122 0.000 1.162 87 Y CB 3.045 41.442 38.460 -0.106 0.000 1.147 87 Y HN 0.886 9.431 8.280 0.442 0.000 0.456 88 G N 4.673 112.587 108.800 -1.476 0.000 2.682 88 G HA2 0.310 3.413 3.960 -1.429 0.000 0.300 88 G HA3 0.310 2.498 3.960 -2.954 0.000 0.300 88 G C -3.040 171.222 174.900 -1.063 0.000 1.391 88 G CA -0.385 43.650 45.100 -1.774 0.000 0.990 88 G HN 0.025 7.717 8.290 -0.997 0.000 0.501 89 K N 2.248 122.212 120.400 -0.728 0.000 2.954 89 K HA 0.418 4.553 4.320 -0.309 0.000 0.171 89 K C -1.531 174.939 176.600 -0.216 0.000 1.079 89 K CA -1.803 54.246 56.287 -0.398 0.000 0.908 89 K CB -0.289 31.988 32.500 -0.371 0.000 1.142 89 K HN 0.466 8.290 8.250 -0.710 0.000 0.613 90 F N -0.857 118.978 119.950 -0.192 0.000 2.331 90 F HA 0.143 4.755 4.527 -0.081 -0.134 0.293 90 F C -1.185 174.608 175.800 -0.012 0.000 1.277 90 F CA -0.918 57.038 58.000 -0.075 0.000 1.204 90 F CB 1.489 40.482 39.000 -0.013 0.000 1.374 90 F HN -0.344 8.141 8.300 0.308 0.000 0.520 91 Q N -4.899 114.889 119.800 -0.021 0.000 2.438 91 Q HA 0.167 4.314 4.340 -0.321 0.000 0.272 91 Q C -0.912 175.178 176.000 0.151 0.000 0.994 91 Q CA -1.250 54.511 55.803 -0.069 0.000 0.887 91 Q CB 3.434 32.174 28.738 0.003 0.000 1.432 91 Q HN 0.018 8.462 8.270 0.289 0.000 0.392 92 T N 1.673 116.312 114.554 0.142 0.000 2.784 92 T HA 0.012 4.465 4.350 0.171 0.000 0.291 92 T C -0.365 174.326 174.700 -0.015 0.000 0.942 92 T CA 1.159 63.341 62.100 0.136 0.000 1.161 92 T CB 0.242 69.242 68.868 0.219 0.000 0.885 92 T HN 0.559 8.847 8.240 0.081 0.000 0.534 93 T N 7.430 121.940 114.554 -0.073 0.000 3.316 93 T HA 0.194 4.307 4.350 -0.395 0.000 0.253 93 T C -1.156 173.341 174.700 -0.340 0.000 0.995 93 T CA -0.290 61.693 62.100 -0.195 0.000 1.031 93 T CB 0.053 68.947 68.868 0.044 0.000 1.125 93 T HN 0.334 8.576 8.240 0.004 0.000 0.539 94 E N -0.032 119.882 120.200 -0.477 0.000 3.935 94 E HA 0.107 4.184 4.350 -0.455 0.000 0.244 94 E C -0.924 175.373 176.600 -0.505 0.000 1.295 94 E CA 0.663 56.719 56.400 -0.574 0.000 1.728 94 E CB 1.053 30.260 29.700 -0.822 0.000 1.750 94 E HN -0.278 7.752 8.360 -0.447 0.062 0.721 95 Y N -0.272 119.958 120.300 -0.116 0.000 2.550 95 Y HA 0.015 4.523 4.550 -0.070 0.000 0.343 95 Y C -0.970 174.864 175.900 -0.110 0.000 1.245 95 Y CA -3.096 54.954 58.100 -0.084 0.000 1.462 95 Y CB -0.831 37.607 38.460 -0.037 0.000 1.340 95 Y HN -0.211 7.283 8.280 -1.310 0.000 0.604 96 P HA 0.029 4.442 4.420 -0.012 0.000 0.249 96 P C -1.613 175.728 177.300 0.068 0.000 1.737 96 P CA 0.586 63.708 63.100 0.036 0.000 1.128 96 P CB -1.095 30.630 31.700 0.042 0.000 1.942 97 T N 0.755 115.351 114.554 0.071 0.000 3.245 97 T HA 0.047 4.453 4.350 0.093 0.000 0.261 97 T C -0.411 174.381 174.700 0.153 0.000 0.842 97 T CA 0.138 62.297 62.100 0.099 0.000 0.858 97 T CB 2.334 71.261 68.868 0.100 0.000 1.262 97 T HN 0.089 8.293 8.240 0.011 0.042 0.587 98 Y N -0.750 119.568 120.300 0.029 0.000 2.896 98 Y HA -0.556 4.150 4.550 0.003 -0.155 0.462 98 Y C -0.827 175.063 175.900 -0.017 0.000 1.200 98 Y CA 2.203 60.304 58.100 0.002 0.000 2.460 98 Y CB -0.929 37.526 38.460 -0.008 0.000 1.236 98 Y HN -0.722 7.542 8.280 -0.026 0.000 0.637 99 K N 1.350 121.894 120.400 0.241 0.000 2.466 99 K HA -0.281 4.022 4.320 -0.028 0.000 0.278 99 K C -1.023 175.581 176.600 0.007 0.000 1.048 99 K CA 0.834 57.142 56.287 0.034 0.000 1.088 99 K CB -0.164 32.319 32.500 -0.027 0.000 0.884 99 K HN 0.141 8.626 8.250 0.316 -0.046 0.478 100 N N 3.614 122.287 118.700 -0.044 0.000 2.242 100 N HA -0.179 4.566 4.740 0.009 0.000 0.198 100 N C -0.385 175.097 175.510 -0.047 0.000 1.042 100 N CA 2.367 55.401 53.050 -0.026 0.000 0.964 100 N CB 0.677 39.154 38.487 -0.016 0.000 1.156 100 N HN 0.251 8.571 8.380 -0.101 0.000 0.503 101 D N -2.266 118.089 120.400 -0.075 0.000 2.651 101 D HA 0.075 4.693 4.640 -0.037 0.000 0.280 101 D C -0.504 175.752 176.300 -0.074 0.000 1.496 101 D CA -0.756 53.214 54.000 -0.049 0.000 0.792 101 D CB -0.226 40.567 40.800 -0.010 0.000 1.144 101 D HN 0.020 8.335 8.370 -0.091 0.000 0.470 102 T N -1.624 112.828 114.554 -0.170 0.000 2.860 102 T HA 0.064 4.329 4.350 -0.141 0.000 0.299 102 T C -0.175 174.465 174.700 -0.101 0.000 1.045 102 T CA 0.260 62.230 62.100 -0.215 0.000 1.071 102 T CB 0.911 69.452 68.868 -0.545 0.000 0.985 102 T HN -0.452 7.660 8.240 -0.214 0.000 0.537 103 S N 2.483 118.155 115.700 -0.047 0.000 3.022 103 S HA -0.118 4.360 4.470 0.013 0.000 0.271 103 S C -2.338 172.303 174.600 0.069 0.000 0.438 103 S CA 0.311 58.526 58.200 0.026 0.000 0.792 103 S CB 0.202 63.439 63.200 0.062 0.000 0.778 103 S HN 0.136 8.428 8.310 -0.030 0.000 0.704 104 D N 5.249 125.679 120.400 0.051 0.000 2.665 104 D HA 0.240 5.018 4.640 0.230 0.000 0.287 104 D C -2.387 173.937 176.300 0.039 0.000 1.266 104 D CA -0.570 53.512 54.000 0.137 0.000 0.830 104 D CB 2.789 43.700 40.800 0.184 0.000 1.356 104 D HN 0.133 8.489 8.370 -0.023 0.000 0.437 105 Y N -3.286 117.156 120.300 0.236 0.000 2.562 105 Y HA 0.696 5.591 4.550 0.299 -0.166 0.343 105 Y C -0.138 175.901 175.900 0.231 0.000 1.025 105 Y CA -1.493 56.747 58.100 0.232 0.000 1.082 105 Y CB 3.710 42.243 38.460 0.123 0.000 1.264 105 Y HN 0.037 8.600 8.280 0.471 0.000 0.478 106 G N -1.507 107.526 108.800 0.388 0.000 2.617 106 G HA2 0.273 4.480 3.960 0.412 0.000 0.306 106 G HA3 0.273 4.424 3.960 0.319 0.000 0.306 106 G C -2.192 172.910 174.900 0.337 0.000 1.360 106 G CA -1.034 44.285 45.100 0.365 0.000 0.983 106 G HN -0.050 8.472 8.290 0.387 0.000 0.496 107 F N 1.837 121.913 119.950 0.210 0.000 2.468 107 F HA 0.269 5.052 4.527 0.180 -0.148 0.356 107 F C 0.482 176.436 175.800 0.258 0.000 1.167 107 F CA -1.139 56.975 58.000 0.190 0.000 1.135 107 F CB -0.378 38.692 39.000 0.117 0.000 1.197 107 F HN 0.466 9.186 8.300 0.700 0.000 0.569 108 S N 4.517 120.419 115.700 0.336 0.000 2.549 108 S HA 0.108 4.957 4.470 0.291 -0.204 0.283 108 S C -1.086 173.756 174.600 0.403 0.000 1.320 108 S CA 0.079 58.459 58.200 0.302 0.000 1.058 108 S CB 0.514 63.827 63.200 0.188 0.000 0.882 108 S HN 0.087 8.452 8.310 0.234 0.085 0.498 109 Y N -0.172 120.219 120.300 0.150 0.000 2.689 109 Y HA 0.913 5.699 4.550 0.134 -0.156 0.333 109 Y C -1.484 174.484 175.900 0.114 0.000 1.190 109 Y CA -2.043 56.136 58.100 0.131 0.000 1.063 109 Y CB 3.071 41.605 38.460 0.123 0.000 1.294 109 Y HN 0.132 8.535 8.280 0.205 0.000 0.466 110 G N -1.993 106.872 108.800 0.109 0.000 2.441 110 G HA2 0.013 3.915 3.960 -0.097 0.000 0.222 110 G HA3 0.013 4.118 3.960 -0.013 -0.152 0.222 110 G C -2.881 172.085 174.900 0.111 0.000 1.254 110 G CA 0.737 45.841 45.100 0.005 0.000 0.959 110 G HN -0.243 8.218 8.290 0.286 0.000 0.474 111 A N 0.103 122.987 122.820 0.105 0.000 2.401 111 A HA 0.847 5.358 4.320 0.141 -0.107 0.310 111 A C -2.011 175.674 177.584 0.169 0.000 1.075 111 A CA -1.680 50.434 52.037 0.129 0.000 0.746 111 A CB 3.349 22.405 19.000 0.093 0.000 1.277 111 A HN 0.035 8.245 8.150 0.099 0.000 0.425 112 G N -0.229 108.684 108.800 0.188 0.000 2.370 112 G HA2 0.777 4.859 3.960 0.203 0.000 0.317 112 G HA3 0.777 4.850 3.960 0.188 0.000 0.317 112 G C -2.278 172.750 174.900 0.213 0.000 1.162 112 G CA -0.904 44.316 45.100 0.199 0.000 0.922 112 G HN 0.651 9.059 8.290 0.197 0.000 0.454 113 L N 3.988 125.357 121.223 0.244 0.000 2.346 113 L HA 0.335 4.811 4.340 0.227 0.000 0.276 113 L C -2.004 175.047 176.870 0.301 0.000 1.006 113 L CA -0.982 54.018 54.840 0.265 0.000 0.817 113 L CB 2.899 45.125 42.059 0.277 0.000 1.272 113 L HN 0.470 8.862 8.230 0.270 0.000 0.421 114 Q N 1.528 121.492 119.800 0.274 0.000 2.285 114 Q HA 0.336 4.834 4.340 0.262 0.000 0.269 114 Q C -1.735 174.441 176.000 0.293 0.000 1.030 114 Q CA -0.937 55.014 55.803 0.248 0.000 0.788 114 Q CB 3.981 32.808 28.738 0.149 0.000 1.266 114 Q HN -0.114 8.304 8.270 0.246 0.000 0.438 115 F N 6.473 126.517 119.950 0.157 0.000 2.375 115 F HA 0.111 4.727 4.527 0.150 0.000 0.317 115 F C -0.836 175.023 175.800 0.098 0.000 1.124 115 F CA -1.287 56.802 58.000 0.148 0.000 1.050 115 F CB 1.933 41.048 39.000 0.192 0.000 1.314 115 F HN 0.454 9.003 8.300 0.414 0.000 0.511 116 N N 2.794 120.952 118.700 -0.904 0.000 2.438 116 N HA 0.070 4.625 4.740 -0.310 0.000 0.267 116 N C -1.497 173.874 175.510 -0.231 0.000 1.222 116 N CA -1.291 51.428 53.050 -0.552 0.000 0.930 116 N CB 0.181 38.259 38.487 -0.681 0.000 1.083 116 N HN 0.103 7.016 8.380 -2.446 0.000 0.476 117 P HA -0.012 4.451 4.420 0.073 0.000 0.277 117 P C -1.699 175.619 177.300 0.030 0.000 1.276 117 P CA -0.295 62.816 63.100 0.017 0.000 0.788 117 P CB 1.292 32.999 31.700 0.010 0.000 1.114 118 M N -1.848 117.791 119.600 0.066 0.000 2.791 118 M HA 0.340 4.852 4.480 0.054 0.000 0.286 118 M C 0.326 176.682 176.300 0.093 0.000 1.238 118 M CA -1.820 53.524 55.300 0.074 0.000 0.762 118 M CB 3.674 36.326 32.600 0.087 0.000 1.758 118 M HN -0.046 8.293 8.290 0.081 0.000 0.447 119 E N 0.085 120.345 120.200 0.100 0.000 2.474 119 E HA -0.066 4.358 4.350 0.123 0.000 0.194 119 E C -0.913 175.792 176.600 0.175 0.000 1.041 119 E CA 1.651 58.123 56.400 0.120 0.000 0.874 119 E CB 0.125 29.877 29.700 0.086 0.000 0.914 119 E HN 0.392 8.806 8.360 0.090 0.000 0.498 120 N N -5.824 112.993 118.700 0.196 0.000 2.036 120 N HA -0.033 4.961 4.740 0.423 0.000 0.224 120 N C -1.940 173.697 175.510 0.211 0.000 1.381 120 N CA -0.076 53.161 53.050 0.312 0.000 0.746 120 N CB 1.593 40.262 38.487 0.304 0.000 1.213 120 N HN -0.447 7.962 8.380 0.150 0.061 0.524 121 V N -0.175 119.808 119.914 0.114 0.000 2.760 121 V HA 0.531 4.825 4.120 -0.104 -0.236 0.309 121 V C -2.527 173.605 176.094 0.064 0.000 1.077 121 V CA -1.243 61.066 62.300 0.015 0.000 0.910 121 V CB 3.892 35.721 31.823 0.011 0.000 1.008 121 V HN -0.535 7.736 8.190 0.135 0.000 0.424 122 A N 4.638 127.479 122.820 0.035 0.000 2.515 122 A HA 0.451 4.838 4.320 0.112 0.000 0.296 122 A C -2.625 174.982 177.584 0.038 0.000 1.094 122 A CA -1.421 50.656 52.037 0.067 0.000 0.718 122 A CB 3.657 22.692 19.000 0.058 0.000 1.307 122 A HN 0.400 8.450 8.150 -0.033 0.081 0.408 123 L N 0.908 122.187 121.223 0.093 0.000 2.441 123 L HA 0.705 5.081 4.340 -0.172 -0.140 0.270 123 L C -1.727 175.137 176.870 -0.010 0.000 0.973 123 L CA -1.014 53.824 54.840 -0.003 0.000 0.842 123 L CB 2.500 44.635 42.059 0.127 0.000 1.239 123 L HN 0.297 8.618 8.230 0.153 0.000 0.406 124 D N 3.481 123.693 120.400 -0.313 0.000 2.738 124 D HA 0.475 5.265 4.640 0.068 -0.108 0.237 124 D C -1.847 174.138 176.300 -0.525 0.000 1.123 124 D CA -0.179 53.710 54.000 -0.185 0.000 0.856 124 D CB 4.835 45.580 40.800 -0.092 0.000 1.552 124 D HN 0.901 8.883 8.370 -0.461 0.111 0.480 125 F N 1.286 121.294 119.950 0.097 0.000 2.578 125 F HA 0.835 5.587 4.527 0.072 -0.182 0.311 125 F C -1.129 174.729 175.800 0.097 0.000 1.094 125 F CA -1.703 56.359 58.000 0.104 0.000 0.923 125 F CB 4.530 43.623 39.000 0.155 0.000 1.230 125 F HN 0.808 9.283 8.300 0.292 0.000 0.450 126 S N -0.268 115.565 115.700 0.221 0.000 2.542 126 S HA 0.446 5.059 4.470 0.238 0.000 0.293 126 S C -1.859 172.871 174.600 0.217 0.000 1.089 126 S CA -1.231 57.086 58.200 0.194 0.000 0.961 126 S CB 3.253 66.514 63.200 0.101 0.000 1.062 126 S HN 0.365 8.780 8.310 0.175 0.000 0.483 127 Y N 2.074 122.470 120.300 0.160 0.000 2.331 127 Y HA 0.597 5.442 4.550 0.179 -0.188 0.326 127 Y C -1.960 173.978 175.900 0.063 0.000 1.020 127 Y CA -1.162 57.021 58.100 0.138 0.000 1.136 127 Y CB 3.608 42.143 38.460 0.125 0.000 1.157 127 Y HN -0.048 8.415 8.280 0.305 0.000 0.444 128 E N 5.181 125.578 120.200 0.328 0.000 2.248 128 E HA 0.537 5.102 4.350 0.107 -0.151 0.267 128 E C -1.896 174.784 176.600 0.134 0.000 0.877 128 E CA -1.529 54.967 56.400 0.161 0.000 0.759 128 E CB 4.552 34.323 29.700 0.118 0.000 1.182 128 E HN 0.888 9.464 8.360 0.360 0.000 0.418 129 Q N 3.177 122.980 119.800 0.005 0.000 2.356 129 Q HA 0.733 5.261 4.340 0.043 -0.163 0.270 129 Q C -0.913 175.109 176.000 0.036 0.000 1.058 129 Q CA -1.201 54.591 55.803 -0.017 0.000 0.802 129 Q CB 4.459 33.120 28.738 -0.129 0.000 1.303 129 Q HN 0.377 8.603 8.270 -0.073 0.000 0.444 130 S N 0.999 116.754 115.700 0.092 0.000 2.599 130 S HA 0.476 5.099 4.470 0.256 0.000 0.287 130 S C -1.769 172.922 174.600 0.151 0.000 1.105 130 S CA -0.980 57.324 58.200 0.174 0.000 0.899 130 S CB 3.259 66.564 63.200 0.174 0.000 1.100 130 S HN 0.537 8.884 8.310 0.061 0.000 0.482 131 R N 1.570 122.185 120.500 0.192 0.000 2.744 131 R HA 0.624 5.184 4.340 0.122 -0.147 0.279 131 R C -2.002 174.406 176.300 0.180 0.000 0.977 131 R CA -0.618 55.576 56.100 0.156 0.000 0.906 131 R CB 3.551 33.937 30.300 0.144 0.000 1.197 131 R HN 0.271 8.688 8.270 0.245 0.000 0.463 132 I N 1.705 122.368 120.570 0.155 0.000 2.521 132 I HA 0.308 4.589 4.170 0.185 0.000 0.277 132 I C -0.379 175.818 176.117 0.133 0.000 1.054 132 I CA -1.119 60.282 61.300 0.167 0.000 1.117 132 I CB 0.959 39.072 38.000 0.189 0.000 1.217 132 I HN 0.685 8.972 8.210 0.127 0.000 0.469 133 R N 6.124 126.698 120.500 0.122 0.000 1.186 133 R HA -0.467 3.929 4.340 0.094 0.000 0.013 133 R C -0.293 176.055 176.300 0.081 0.000 0.961 133 R CA 2.832 58.991 56.100 0.099 0.000 1.987 133 R CB -0.918 29.443 30.300 0.101 0.000 0.120 133 R HN 0.700 9.051 8.270 0.134 0.000 0.732 134 S N -0.874 114.873 115.700 0.077 0.000 3.093 134 S HA 0.280 4.784 4.470 0.058 0.000 0.251 134 S C -1.351 173.284 174.600 0.058 0.000 0.905 134 S CA 0.074 58.310 58.200 0.061 0.000 1.124 134 S CB 2.101 65.332 63.200 0.052 0.000 1.124 134 S HN -0.132 8.182 8.310 0.087 0.048 0.574 135 V N 3.646 123.601 119.914 0.067 0.000 2.444 135 V HA 0.234 4.376 4.120 0.037 0.000 0.294 135 V C -2.750 173.377 176.094 0.055 0.000 1.022 135 V CA -1.728 60.603 62.300 0.052 0.000 0.850 135 V CB 3.057 34.909 31.823 0.048 0.000 0.992 135 V HN -0.241 7.883 8.190 0.083 0.116 0.426 136 D N 9.690 130.112 120.400 0.037 0.000 2.339 136 D HA 0.260 5.061 4.640 0.054 -0.129 0.245 136 D C -0.935 175.374 176.300 0.014 0.000 1.115 136 D CA 1.336 55.357 54.000 0.034 0.000 0.917 136 D CB 1.400 42.212 40.800 0.020 0.000 1.192 136 D HN 0.328 8.714 8.370 0.026 0.000 0.428 137 V N -0.109 119.813 119.914 0.014 0.000 2.604 137 V HA 0.513 4.749 4.120 -0.050 -0.145 0.305 137 V C -0.701 175.399 176.094 0.010 0.000 1.043 137 V CA -1.638 60.646 62.300 -0.027 0.000 0.888 137 V CB 2.549 34.325 31.823 -0.079 0.000 0.995 137 V HN 0.599 8.811 8.190 0.036 0.000 0.429 138 G N 4.732 113.551 108.800 0.031 0.000 2.495 138 G HA2 0.730 4.908 3.960 0.146 0.000 0.318 138 G HA3 0.730 4.804 3.960 0.191 0.000 0.318 138 G C -2.456 172.518 174.900 0.122 0.000 1.257 138 G CA -0.987 44.194 45.100 0.136 0.000 0.962 138 G HN 1.000 9.290 8.290 0.000 0.000 0.483 139 T N 5.065 119.713 114.554 0.157 0.000 3.011 139 T HA 0.734 5.335 4.350 0.020 -0.239 0.303 139 T C -1.288 173.374 174.700 -0.062 0.000 0.997 139 T CA -0.545 61.571 62.100 0.027 0.000 1.007 139 T CB 2.400 71.240 68.868 -0.046 0.000 1.017 139 T HN 0.798 9.191 8.240 0.255 0.000 0.443 140 W N 6.614 127.630 121.300 -0.474 0.000 2.578 140 W HA 0.858 5.274 4.660 -0.697 -0.175 0.346 140 W C -2.904 173.446 176.519 -0.281 0.000 1.075 140 W CA -2.896 54.045 57.345 -0.674 0.000 1.233 140 W CB 2.393 31.208 29.460 -1.075 0.000 1.358 140 W HN -0.050 8.129 8.180 -0.001 0.000 0.574 141 I N -0.481 119.726 120.570 -0.604 0.000 2.569 141 I HA 0.393 4.031 4.170 -1.105 -0.130 0.290 141 I C -1.777 173.935 176.117 -0.675 0.000 1.088 141 I CA -1.163 59.681 61.300 -0.762 0.000 1.047 141 I CB 3.882 41.652 38.000 -0.382 0.000 1.237 141 I HN 0.340 8.416 8.210 -0.223 0.000 0.421 142 A N 5.741 128.016 122.820 -0.909 0.000 2.320 142 A HA 0.463 4.510 4.320 -0.454 0.000 0.287 142 A C -0.881 176.450 177.584 -0.422 0.000 1.181 142 A CA -1.423 50.289 52.037 -0.542 0.000 0.831 142 A CB 1.466 20.243 19.000 -0.372 0.000 1.102 142 A HN 0.644 8.139 8.150 -1.091 0.000 0.513 143 G N 2.994 111.543 108.800 -0.417 0.000 2.716 143 G HA2 0.549 4.493 3.960 -0.211 0.000 0.333 143 G HA3 0.549 4.373 3.960 -0.227 0.000 0.333 143 G C -2.282 172.458 174.900 -0.267 0.000 1.168 143 G CA -0.677 44.258 45.100 -0.275 0.000 1.064 143 G HN 0.782 8.707 8.290 -0.609 0.000 0.479 144 V N 5.104 124.903 119.914 -0.193 0.000 2.815 144 V HA 0.850 5.074 4.120 -0.150 -0.194 0.314 144 V C -0.472 175.564 176.094 -0.097 0.000 1.064 144 V CA -2.418 59.793 62.300 -0.148 0.000 0.952 144 V CB 2.977 34.719 31.823 -0.135 0.000 1.020 144 V HN 0.744 8.730 8.190 -0.163 0.105 0.439 145 G N 1.912 110.633 108.800 -0.131 0.000 2.491 145 G HA2 0.157 3.956 3.960 -0.268 0.000 0.183 145 G HA3 0.157 4.337 3.960 0.077 -0.174 0.183 145 G C -2.230 172.530 174.900 -0.232 0.000 1.221 145 G CA 0.707 45.728 45.100 -0.131 0.000 0.996 145 G HN -0.564 7.635 8.290 -0.152 0.000 0.474 146 Y N -2.341 118.025 120.300 0.110 0.000 2.686 146 Y HA 0.418 5.202 4.550 0.129 -0.157 0.330 146 Y C -1.353 174.634 175.900 0.145 0.000 1.082 146 Y CA -2.322 55.870 58.100 0.154 0.000 1.158 146 Y CB 4.084 42.679 38.460 0.226 0.000 1.333 146 Y HN 0.422 8.941 8.280 0.398 0.000 0.519 147 R N 0.432 121.150 120.500 0.363 0.000 2.522 147 R HA 0.551 5.110 4.340 0.086 -0.167 0.283 147 R C -2.438 174.052 176.300 0.317 0.000 1.074 147 R CA -1.072 55.151 56.100 0.204 0.000 0.925 147 R CB 2.778 33.144 30.300 0.111 0.000 1.205 147 R HN 0.146 8.696 8.270 0.467 0.000 0.436 148 F N 0.000 120.005 119.950 0.091 0.000 2.286 148 F HA 0.000 4.558 4.527 0.052 0.000 0.279 148 F CA 0.000 58.039 58.000 0.064 0.000 1.383 148 F CB 0.000 39.038 39.000 0.063 0.000 1.145 148 F HN 0.000 8.158 8.300 -0.237 0.000 0.574