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 1x5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVVA PITTGYTVKI SNYGWDQSDK FVKIYITLTG VHQVPTENVQ DATA SEQUENCE VHFTERSFDL LVKNLNGKSY SMIVNNLLKP ISVEGSSKKV KTDTVLILCR DATA SEQUENCE KKVENTRWDY LTQVEKECKE KSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.111 115.809 115.700 -0.002 0.000 3.530 2 S HA -0.131 4.338 4.470 -0.002 0.000 0.618 2 S C -1.225 173.374 174.600 -0.002 0.000 0.591 2 S CA 1.320 59.519 58.200 -0.002 0.000 1.420 2 S CB -0.905 62.294 63.200 -0.002 0.000 0.954 2 S HN 1.091 9.400 8.310 -0.002 0.000 0.956 3 S N 1.332 117.031 115.700 -0.002 0.000 2.586 3 S HA 0.650 5.118 4.470 -0.002 0.000 0.296 3 S C -0.582 174.017 174.600 -0.002 0.000 1.120 3 S CA -0.689 57.510 58.200 -0.002 0.000 0.927 3 S CB 2.254 65.452 63.200 -0.002 0.000 1.114 3 S HN 0.344 8.653 8.310 -0.002 0.000 0.453 4 G N 2.110 110.909 108.800 -0.002 0.000 2.355 4 G HA2 0.510 4.469 3.960 -0.002 0.000 0.296 4 G HA3 0.510 4.469 3.960 -0.003 0.000 0.296 4 G C -2.416 172.483 174.900 -0.002 0.000 1.507 4 G CA -0.682 44.417 45.100 -0.002 0.000 0.823 4 G HN 0.666 8.954 8.290 -0.002 0.000 0.569 5 S N 0.112 115.810 115.700 -0.002 0.000 2.669 5 S HA 0.506 4.975 4.470 -0.002 0.000 0.304 5 S C -1.903 172.695 174.600 -0.002 0.000 1.021 5 S CA -0.505 57.694 58.200 -0.002 0.000 0.854 5 S CB 0.828 64.027 63.200 -0.002 0.000 1.048 5 S HN 0.627 8.935 8.310 -0.002 0.000 0.452 6 S N 2.123 117.821 115.700 -0.002 0.000 2.683 6 S HA 0.472 4.941 4.470 -0.002 0.000 0.278 6 S C -2.182 172.417 174.600 -0.002 0.000 1.059 6 S CA -0.125 58.074 58.200 -0.002 0.000 0.847 6 S CB 1.631 64.830 63.200 -0.002 0.000 1.078 6 S HN 0.567 8.876 8.310 -0.002 0.000 0.456 7 G N 2.762 111.561 108.800 -0.002 0.000 2.269 7 G HA2 0.414 4.372 3.960 -0.002 0.000 0.297 7 G HA3 0.414 4.373 3.960 -0.002 0.000 0.297 7 G C -2.551 172.348 174.900 -0.001 0.000 1.340 7 G CA -0.163 44.936 45.100 -0.002 0.000 1.240 7 G HN 0.200 8.489 8.290 -0.002 0.000 0.596 8 V N 4.662 124.575 119.914 -0.001 0.000 2.962 8 V HA 0.334 4.453 4.120 -0.001 0.000 0.313 8 V C -0.854 175.240 176.094 -0.001 0.000 1.099 8 V CA -0.872 61.427 62.300 -0.001 0.000 0.971 8 V CB 2.756 34.579 31.823 -0.001 0.000 1.028 8 V HN -0.197 7.992 8.190 -0.002 0.000 0.430 9 V N 2.158 122.071 119.914 -0.000 0.000 2.775 9 V HA 0.294 4.414 4.120 0.000 0.000 0.299 9 V C -1.329 174.766 176.094 0.001 0.000 1.062 9 V CA -0.065 62.235 62.300 0.000 0.000 1.063 9 V CB 0.602 32.425 31.823 0.001 0.000 0.994 9 V HN 0.143 8.333 8.190 -0.000 0.000 0.483 10 A N 5.874 128.695 122.820 0.001 0.000 2.335 10 A HA 0.381 4.702 4.320 0.001 0.000 0.304 10 A C -1.705 175.881 177.584 0.003 0.000 1.118 10 A CA -1.347 50.691 52.037 0.001 0.000 0.757 10 A CB 0.392 19.392 19.000 0.000 0.000 1.188 10 A HN 0.080 8.231 8.150 0.001 0.000 0.460 11 P HA 0.200 4.623 4.420 0.006 0.000 0.286 11 P C -0.776 176.529 177.300 0.009 0.000 1.293 11 P CA -1.289 61.815 63.100 0.006 0.000 0.770 11 P CB 0.580 32.284 31.700 0.006 0.000 1.206 12 I N -3.216 117.362 120.570 0.013 0.000 2.576 12 I HA -0.048 4.133 4.170 0.019 0.000 0.288 12 I C -0.606 175.523 176.117 0.019 0.000 1.126 12 I CA 1.015 62.327 61.300 0.019 0.000 1.362 12 I CB -1.622 36.392 38.000 0.024 0.000 1.419 12 I HN -0.099 8.119 8.210 0.012 0.000 0.533 13 T N 5.111 119.674 114.554 0.015 0.000 2.847 13 T HA 0.294 4.650 4.350 0.009 0.000 0.291 13 T C -0.044 174.656 174.700 -0.000 0.000 0.998 13 T CA -1.029 61.075 62.100 0.007 0.000 0.967 13 T CB 1.376 70.244 68.868 0.000 0.000 0.954 13 T HN -0.155 8.094 8.240 0.014 0.000 0.441 14 T N 2.822 117.371 114.554 -0.008 0.000 0.917 14 T HA -0.385 3.921 4.350 -0.073 0.000 0.742 14 T C 0.736 175.421 174.700 -0.024 0.000 0.977 14 T CA 0.819 62.888 62.100 -0.052 0.000 3.843 14 T CB -0.397 68.422 68.868 -0.082 0.000 2.189 14 T HN 0.008 8.248 8.240 -0.000 0.000 0.409 15 G N -0.773 107.985 108.800 -0.071 0.000 2.475 15 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.198 15 G HA3 -0.236 3.745 3.960 0.035 0.000 0.198 15 G C -1.268 173.618 174.900 -0.023 0.000 2.226 15 G CA -0.595 44.495 45.100 -0.016 0.000 1.626 15 G HN 0.331 8.540 8.290 -0.134 0.000 0.534 16 Y N 2.307 122.594 120.300 -0.022 0.000 2.426 16 Y HA -0.003 4.531 4.550 -0.027 0.000 0.344 16 Y C -1.526 174.350 175.900 -0.041 0.000 1.256 16 Y CA -0.431 57.651 58.100 -0.031 0.000 1.451 16 Y CB 0.445 38.884 38.460 -0.035 0.000 1.342 16 Y HN -0.326 8.099 8.280 0.242 0.000 0.600 17 T N 1.408 115.988 114.554 0.043 0.000 2.909 17 T HA 0.035 4.228 4.350 -0.411 -0.089 0.299 17 T C -1.683 173.063 174.700 0.077 0.000 1.073 17 T CA -1.564 60.470 62.100 -0.111 0.000 0.999 17 T CB 3.513 72.342 68.868 -0.065 0.000 1.098 17 T HN -0.301 8.082 8.240 0.239 0.000 0.477 18 V N 3.139 123.002 119.914 -0.085 0.000 2.775 18 V HA -0.062 4.077 4.120 0.031 0.000 0.299 18 V C -0.764 175.328 176.094 -0.003 0.000 1.062 18 V CA -0.763 61.476 62.300 -0.102 0.000 1.063 18 V CB 1.209 32.704 31.823 -0.546 0.000 0.994 18 V HN 1.105 8.974 8.190 -0.260 0.165 0.483 19 K N 5.604 126.028 120.400 0.039 0.000 2.263 19 K HA 0.202 4.701 4.320 0.078 -0.132 0.272 19 K C -0.011 176.672 176.600 0.139 0.000 1.033 19 K CA -0.655 55.680 56.287 0.080 0.000 0.884 19 K CB 0.784 33.321 32.500 0.061 0.000 1.107 19 K HN 0.084 8.352 8.250 0.029 0.000 0.460 20 I N 7.867 128.546 120.570 0.181 0.000 2.357 20 I HA -0.117 4.223 4.170 0.283 0.000 0.300 20 I C -0.787 175.507 176.117 0.294 0.000 1.159 20 I CA 0.939 62.392 61.300 0.254 0.000 1.339 20 I CB -1.760 36.393 38.000 0.256 0.000 1.458 20 I HN 0.455 8.756 8.210 0.151 0.000 0.577 21 S N 6.348 122.204 115.700 0.260 0.000 2.336 21 S HA -0.131 4.506 4.470 0.278 0.000 0.216 21 S C -0.111 174.650 174.600 0.268 0.000 1.032 21 S CA 1.616 59.967 58.200 0.251 0.000 0.973 21 S CB 0.646 63.933 63.200 0.146 0.000 0.888 21 S HN -0.208 8.231 8.310 0.216 0.000 0.455 22 N N 0.047 118.859 118.700 0.186 0.000 2.408 22 N HA 0.062 4.748 4.740 -0.091 0.000 0.257 22 N C -1.821 173.809 175.510 0.201 0.000 1.064 22 N CA 0.252 53.345 53.050 0.072 0.000 0.952 22 N CB 0.792 39.321 38.487 0.069 0.000 1.093 22 N HN -0.154 8.336 8.380 0.183 0.000 0.490 23 Y N 0.334 120.750 120.300 0.194 0.000 2.441 23 Y HA 0.222 4.889 4.550 0.195 0.000 0.334 23 Y C -1.770 174.313 175.900 0.305 0.000 1.061 23 Y CA -2.016 56.222 58.100 0.229 0.000 1.032 23 Y CB 1.468 40.071 38.460 0.238 0.000 1.266 23 Y HN -0.244 7.709 8.280 -0.545 0.000 0.441 24 G N 2.632 111.671 108.800 0.398 0.000 2.390 24 G HA2 0.184 4.278 3.960 0.224 0.000 0.270 24 G HA3 0.184 4.299 3.960 0.234 -0.015 0.270 24 G C -1.995 173.273 174.900 0.614 0.000 1.211 24 G CA -0.659 44.650 45.100 0.348 0.000 0.842 24 G HN 0.132 8.634 8.290 0.353 0.000 0.519 25 W N -0.072 121.441 121.300 0.356 0.000 3.127 25 W HA 0.406 5.366 4.660 0.501 0.000 0.330 25 W C -2.844 173.855 176.519 0.300 0.000 1.187 25 W CA -2.997 54.588 57.345 0.400 0.000 1.198 25 W CB 2.084 31.782 29.460 0.396 0.000 1.408 25 W HN -0.188 8.060 8.180 0.113 0.000 0.529 26 D N 0.628 121.265 120.400 0.394 0.000 2.661 26 D HA 0.396 4.806 4.640 -0.384 0.000 0.228 26 D C -1.814 174.584 176.300 0.162 0.000 1.183 26 D CA -0.781 53.249 54.000 0.050 0.000 0.844 26 D CB 4.456 45.300 40.800 0.074 0.000 1.555 26 D HN 0.218 8.971 8.370 0.638 0.000 0.453 27 Q N -0.499 119.304 119.800 0.004 0.000 2.397 27 Q HA 0.288 4.583 4.340 -0.074 0.000 0.275 27 Q C -1.363 174.595 176.000 -0.071 0.000 1.090 27 Q CA -0.953 54.821 55.803 -0.049 0.000 0.809 27 Q CB 3.905 32.605 28.738 -0.063 0.000 1.362 27 Q HN 0.078 8.283 8.270 -0.109 0.000 0.431 28 S N 0.305 115.945 115.700 -0.099 0.000 2.564 28 S HA 0.227 4.659 4.470 -0.063 0.000 0.274 28 S C -1.793 172.735 174.600 -0.120 0.000 1.124 28 S CA -0.774 57.379 58.200 -0.078 0.000 0.869 28 S CB 3.472 66.647 63.200 -0.042 0.000 1.105 28 S HN 0.057 8.282 8.310 -0.143 0.000 0.472 29 D N 4.190 124.530 120.400 -0.099 0.000 2.542 29 D HA -0.176 4.402 4.640 -0.104 0.000 0.242 29 D C -0.267 175.901 176.300 -0.219 0.000 1.207 29 D CA 1.357 55.285 54.000 -0.120 0.000 1.172 29 D CB -1.073 39.680 40.800 -0.079 0.000 1.126 29 D HN 0.369 8.696 8.370 -0.072 0.000 0.500 30 K N -2.687 117.503 120.400 -0.350 0.000 2.159 30 K HA -0.060 3.807 4.320 -0.754 0.000 0.154 30 K C -2.131 173.746 176.600 -1.205 0.000 2.479 30 K CA 0.743 56.562 56.287 -0.780 0.000 1.260 30 K CB 1.615 33.738 32.500 -0.628 0.000 2.751 30 K HN 0.496 8.551 8.250 -0.293 0.020 0.414 31 F N -4.231 115.652 119.950 -0.112 0.000 2.741 31 F HA 0.199 4.632 4.527 -0.157 0.000 0.313 31 F C -2.086 173.578 175.800 -0.228 0.000 1.153 31 F CA -0.661 57.245 58.000 -0.158 0.000 0.931 31 F CB 3.456 42.375 39.000 -0.135 0.000 1.335 31 F HN -0.704 7.478 8.300 -0.196 0.000 0.460 32 V N -1.257 118.608 119.914 -0.081 0.000 2.628 32 V HA 0.253 4.252 4.120 -0.202 0.000 0.306 32 V C -2.119 173.877 176.094 -0.164 0.000 1.045 32 V CA -0.856 61.304 62.300 -0.234 0.000 0.905 32 V CB 2.965 34.447 31.823 -0.569 0.000 0.997 32 V HN 0.824 8.997 8.190 -0.029 0.000 0.436 33 K N 6.205 126.535 120.400 -0.117 0.000 2.523 33 K HA 0.786 5.151 4.320 -0.314 -0.233 0.257 33 K C -2.214 174.205 176.600 -0.301 0.000 0.932 33 K CA -1.541 54.584 56.287 -0.271 0.000 0.812 33 K CB 4.522 36.834 32.500 -0.313 0.000 1.326 33 K HN 0.327 8.569 8.250 -0.013 0.000 0.433 34 I N 2.189 122.482 120.570 -0.460 0.000 2.693 34 I HA 0.170 4.454 4.170 0.190 0.000 0.303 34 I C -1.755 174.071 176.117 -0.485 0.000 1.025 34 I CA -1.060 60.130 61.300 -0.183 0.000 1.086 34 I CB 4.174 42.224 38.000 0.084 0.000 1.268 34 I HN -0.172 7.747 8.210 -0.484 0.000 0.440 35 Y N 2.203 122.602 120.300 0.165 0.000 2.327 35 Y HA 0.445 5.218 4.550 0.079 -0.176 0.325 35 Y C -1.006 174.986 175.900 0.154 0.000 0.999 35 Y CA -2.079 56.089 58.100 0.113 0.000 1.195 35 Y CB 1.177 39.679 38.460 0.070 0.000 1.132 35 Y HN 1.067 9.603 8.280 0.651 0.135 0.455 36 I N 2.817 123.532 120.570 0.243 0.000 2.562 36 I HA 0.229 4.561 4.170 0.268 0.000 0.301 36 I C -0.504 175.694 176.117 0.135 0.000 1.003 36 I CA -1.575 59.856 61.300 0.218 0.000 1.127 36 I CB 3.537 41.663 38.000 0.210 0.000 1.304 36 I HN 0.167 8.477 8.210 0.167 0.000 0.446 37 T N 8.316 122.938 114.554 0.113 0.000 2.794 37 T HA 0.149 4.652 4.350 0.048 -0.125 0.304 37 T C -1.434 173.260 174.700 -0.009 0.000 0.973 37 T CA 0.603 62.736 62.100 0.056 0.000 0.972 37 T CB 0.087 68.992 68.868 0.061 0.000 0.952 37 T HN 0.199 8.525 8.240 0.142 0.000 0.509 38 L N 8.738 129.932 121.223 -0.048 0.000 2.471 38 L HA 0.263 4.436 4.340 -0.277 0.000 0.263 38 L C -1.553 175.271 176.870 -0.077 0.000 0.985 38 L CA -1.378 53.358 54.840 -0.174 0.000 0.868 38 L CB 2.448 44.362 42.059 -0.241 0.000 1.203 38 L HN -0.114 8.011 8.230 -0.011 0.099 0.429 39 T N 7.591 122.108 114.554 -0.062 0.000 2.743 39 T HA -0.063 4.361 4.350 0.124 0.000 0.290 39 T C -0.244 174.477 174.700 0.034 0.000 0.908 39 T CA 1.753 63.881 62.100 0.046 0.000 1.092 39 T CB -0.326 68.571 68.868 0.047 0.000 0.882 39 T HN 0.448 8.630 8.240 -0.097 0.000 0.531 40 G N 5.974 114.831 108.800 0.094 0.000 2.380 40 G HA2 -0.261 3.572 3.960 -0.210 0.000 0.197 40 G HA3 -0.261 3.667 3.960 -0.053 0.000 0.197 40 G C 0.741 175.584 174.900 -0.094 0.000 1.001 40 G CA 0.213 45.267 45.100 -0.076 0.000 0.668 40 G HN -0.179 8.311 8.290 0.333 0.000 0.483 41 V N 2.692 122.605 119.914 -0.001 0.000 2.688 41 V HA -0.357 3.748 4.120 -0.025 0.000 0.256 41 V C -0.895 175.222 176.094 0.038 0.000 1.084 41 V CA 2.197 64.499 62.300 0.003 0.000 1.103 41 V CB 0.188 32.010 31.823 -0.001 0.000 0.688 41 V HN -0.705 7.443 8.190 0.021 0.055 0.480 42 H N -5.376 113.681 119.070 -0.021 0.000 2.539 42 H HA -0.011 4.539 4.556 -0.010 0.000 0.267 42 H C -0.217 175.106 175.328 -0.008 0.000 0.982 42 H CA 0.281 56.322 56.048 -0.012 0.000 1.146 42 H CB -0.532 29.225 29.762 -0.009 0.000 1.382 42 H HN 0.030 8.419 8.280 0.243 0.036 0.577 43 Q N -1.289 118.290 119.800 -0.369 0.000 2.391 43 Q HA 0.074 4.258 4.340 -0.260 0.000 0.243 43 Q C 0.525 176.446 176.000 -0.132 0.000 0.874 43 Q CA 0.081 55.706 55.803 -0.296 0.000 0.950 43 Q CB 2.506 31.030 28.738 -0.356 0.000 1.103 43 Q HN 0.383 8.253 8.270 -0.292 0.225 0.544 44 V N -0.020 119.836 119.914 -0.095 0.000 2.881 44 V HA 0.214 4.305 4.120 -0.048 0.000 0.303 44 V C -2.000 174.076 176.094 -0.031 0.000 1.070 44 V CA -2.648 59.623 62.300 -0.049 0.000 1.074 44 V CB -0.698 31.106 31.823 -0.030 0.000 1.012 44 V HN -0.438 7.690 8.190 -0.103 0.000 0.482 45 P HA 0.169 4.581 4.420 -0.013 0.000 0.274 45 P C 0.210 177.506 177.300 -0.007 0.000 1.256 45 P CA -1.011 62.081 63.100 -0.013 0.000 0.795 45 P CB 0.910 32.602 31.700 -0.013 0.000 1.038 46 T N -1.244 113.308 114.554 -0.003 0.000 3.163 46 T HA -0.166 4.185 4.350 0.003 0.000 0.260 46 T C 0.330 175.029 174.700 -0.003 0.000 1.156 46 T CA 2.120 64.220 62.100 0.000 0.000 1.072 46 T CB -0.216 68.655 68.868 0.004 0.000 0.937 46 T HN 0.253 8.491 8.240 -0.003 0.000 0.528 47 E N -2.435 117.762 120.200 -0.006 0.000 2.250 47 E HA -0.042 4.303 4.350 -0.008 0.000 0.192 47 E C 0.426 177.020 176.600 -0.009 0.000 0.986 47 E CA 1.600 57.995 56.400 -0.008 0.000 0.849 47 E CB -0.343 29.352 29.700 -0.009 0.000 0.797 47 E HN -0.013 8.269 8.360 -0.007 0.074 0.482 48 N N -2.338 116.357 118.700 -0.008 0.000 2.422 48 N HA 0.042 4.776 4.740 -0.010 0.000 0.181 48 N C -1.557 173.953 175.510 0.000 0.000 1.080 48 N CA 0.693 53.739 53.050 -0.006 0.000 0.893 48 N CB 1.370 39.853 38.487 -0.006 0.000 0.973 48 N HN -0.630 7.636 8.380 -0.007 0.110 0.456 49 V N 0.534 120.448 119.914 0.000 0.000 2.293 49 V HA 0.489 4.839 4.120 0.012 -0.222 0.275 49 V C -0.995 175.095 176.094 -0.005 0.000 1.021 49 V CA -1.732 60.571 62.300 0.005 0.000 0.815 49 V CB -1.094 30.734 31.823 0.010 0.000 1.025 49 V HN -0.824 7.199 8.190 -0.002 0.165 0.448 50 Q N 8.386 128.180 119.800 -0.009 0.000 2.357 50 Q HA 0.275 4.595 4.340 -0.033 0.000 0.266 50 Q C -1.907 174.069 176.000 -0.039 0.000 1.021 50 Q CA -0.826 54.960 55.803 -0.027 0.000 0.784 50 Q CB 2.472 31.195 28.738 -0.026 0.000 1.243 50 Q HN -0.025 8.143 8.270 -0.001 0.102 0.465 51 V N 4.608 124.464 119.914 -0.096 0.000 2.709 51 V HA 0.569 4.707 4.120 -0.074 -0.062 0.308 51 V C -2.102 173.768 176.094 -0.372 0.000 1.062 51 V CA -2.556 59.638 62.300 -0.177 0.000 0.901 51 V CB 3.400 35.117 31.823 -0.176 0.000 1.003 51 V HN 0.284 8.408 8.190 -0.109 0.000 0.425 52 H N 8.704 127.514 119.070 -0.434 0.000 2.589 52 H HA 0.400 4.595 4.556 -0.602 0.000 0.351 52 H C -1.974 173.131 175.328 -0.372 0.000 1.074 52 H CA -1.797 53.984 56.048 -0.446 0.000 1.203 52 H CB 3.448 33.104 29.762 -0.177 0.000 1.558 52 H HN 0.705 8.915 8.280 -0.109 0.003 0.522 53 F N 4.122 123.782 119.950 -0.483 0.000 2.425 53 F HA 0.328 4.785 4.527 -0.117 0.000 0.331 53 F C -0.261 175.214 175.800 -0.541 0.000 1.085 53 F CA -1.309 56.488 58.000 -0.339 0.000 1.028 53 F CB 1.705 40.602 39.000 -0.171 0.000 1.177 53 F HN 0.380 8.229 8.300 -0.752 0.000 0.487 54 T N -1.664 112.869 114.554 -0.036 0.000 2.676 54 T HA 0.443 4.767 4.350 -0.044 0.000 0.269 54 T C -0.543 174.199 174.700 0.069 0.000 0.952 54 T CA -2.471 59.622 62.100 -0.010 0.000 1.040 54 T CB 2.657 71.542 68.868 0.029 0.000 1.352 54 T HN 0.175 8.488 8.240 0.123 0.000 0.554 55 E N 0.467 120.709 120.200 0.069 0.000 2.112 55 E HA -0.134 4.458 4.350 0.076 -0.196 0.190 55 E C 0.361 177.013 176.600 0.087 0.000 0.979 55 E CA 2.091 58.535 56.400 0.073 0.000 0.814 55 E CB 0.550 30.284 29.700 0.058 0.000 0.762 55 E HN 0.359 8.759 8.360 0.066 0.000 0.460 56 R N -2.648 117.897 120.500 0.075 0.000 2.647 56 R HA 0.277 4.677 4.340 0.100 0.000 0.295 56 R C -1.795 174.543 176.300 0.064 0.000 1.267 56 R CA -0.495 55.644 56.100 0.065 0.000 1.386 56 R CB -0.013 30.294 30.300 0.012 0.000 1.309 56 R HN -0.047 8.261 8.270 0.065 0.000 0.692 57 S N -2.492 113.280 115.700 0.119 0.000 2.688 57 S HA -0.012 4.543 4.470 0.086 -0.034 0.266 57 S C -2.250 172.478 174.600 0.215 0.000 1.061 57 S CA -0.254 58.005 58.200 0.098 0.000 0.844 57 S CB 1.782 64.991 63.200 0.015 0.000 1.103 57 S HN -0.765 7.641 8.310 0.159 0.000 0.471 58 F N -2.480 117.483 119.950 0.021 0.000 2.656 58 F HA 0.517 5.205 4.527 -0.037 -0.184 0.326 58 F C -2.916 172.867 175.800 -0.029 0.000 1.109 58 F CA -0.126 57.882 58.000 0.013 0.000 1.086 58 F CB 2.822 41.894 39.000 0.120 0.000 1.324 58 F HN 0.592 8.798 8.300 -0.157 0.000 0.511 59 D N 3.096 123.524 120.400 0.047 0.000 2.198 59 D HA 0.249 4.716 4.640 -0.288 0.000 0.247 59 D C -2.150 174.214 176.300 0.107 0.000 1.010 59 D CA -0.938 53.027 54.000 -0.058 0.000 0.880 59 D CB 3.294 44.083 40.800 -0.018 0.000 1.209 59 D HN 0.820 9.148 8.370 0.094 0.099 0.451 60 L N 1.531 122.799 121.223 0.075 0.000 2.482 60 L HA 0.368 4.872 4.340 0.071 -0.121 0.269 60 L C -3.080 173.826 176.870 0.059 0.000 0.967 60 L CA -0.751 54.161 54.840 0.121 0.000 0.851 60 L CB 3.134 45.365 42.059 0.287 0.000 1.242 60 L HN 1.019 9.126 8.230 -0.027 0.107 0.404 61 L N 5.844 127.087 121.223 0.034 0.000 2.331 61 L HA 0.547 4.910 4.340 0.039 0.000 0.275 61 L C -2.438 174.456 176.870 0.041 0.000 1.022 61 L CA -1.839 53.019 54.840 0.030 0.000 0.812 61 L CB 3.406 45.468 42.059 0.005 0.000 1.257 61 L HN 1.136 9.233 8.230 0.019 0.144 0.435 62 V N 3.810 123.760 119.914 0.060 0.000 2.532 62 V HA 0.355 4.689 4.120 0.043 -0.188 0.294 62 V C -1.833 174.302 176.094 0.068 0.000 1.036 62 V CA -0.835 61.507 62.300 0.071 0.000 0.876 62 V CB 2.585 34.470 31.823 0.104 0.000 1.012 62 V HN 0.878 9.107 8.190 0.065 0.000 0.432 63 K N 6.162 126.579 120.400 0.027 0.000 2.185 63 K HA 0.239 4.547 4.320 -0.020 0.000 0.240 63 K C -1.120 175.484 176.600 0.006 0.000 0.983 63 K CA -1.430 54.855 56.287 -0.004 0.000 0.873 63 K CB 2.876 35.359 32.500 -0.028 0.000 1.118 63 K HN 0.703 8.842 8.250 0.018 0.121 0.441 64 N N 0.801 119.490 118.700 -0.017 0.000 2.536 64 N HA -0.412 4.317 4.740 -0.019 0.000 0.299 64 N C -1.999 173.526 175.510 0.026 0.000 1.309 64 N CA 1.647 54.693 53.050 -0.006 0.000 0.696 64 N CB -0.447 38.032 38.487 -0.014 0.000 0.965 64 N HN 0.145 8.492 8.380 -0.054 0.000 0.530 65 L N 2.496 123.761 121.223 0.070 0.000 2.931 65 L HA 0.346 4.707 4.340 0.035 0.000 0.225 65 L C -1.126 175.800 176.870 0.093 0.000 1.998 65 L CA -1.133 53.764 54.840 0.094 0.000 2.541 65 L CB 2.417 44.593 42.059 0.196 0.000 2.490 65 L HN 0.567 8.733 8.230 0.073 0.107 0.610 66 N N 1.473 120.266 118.700 0.154 0.000 2.971 66 N HA -0.059 4.725 4.740 0.073 0.000 0.294 66 N C 0.336 175.930 175.510 0.140 0.000 1.210 66 N CA 0.408 53.535 53.050 0.129 0.000 1.157 66 N CB -0.806 37.766 38.487 0.143 0.000 1.450 66 N HN 0.325 8.839 8.380 0.225 0.000 0.527 67 G N -0.112 108.741 108.800 0.088 0.000 2.179 67 G HA2 -0.362 3.626 3.960 0.047 0.000 0.257 67 G HA3 -0.362 3.641 3.960 0.071 0.000 0.257 67 G C -1.831 173.110 174.900 0.067 0.000 1.010 67 G CA 0.949 46.090 45.100 0.069 0.000 0.736 67 G HN -0.034 8.260 8.290 0.065 0.035 0.513 68 K N -6.360 114.080 120.400 0.067 0.000 2.770 68 K HA 0.142 4.398 4.320 -0.107 0.000 0.289 68 K C -2.335 174.243 176.600 -0.036 0.000 1.051 68 K CA -1.490 54.777 56.287 -0.033 0.000 0.814 68 K CB 1.502 33.992 32.500 -0.018 0.000 1.512 68 K HN -0.655 7.517 8.250 0.107 0.142 0.368 69 S N -0.511 115.040 115.700 -0.250 0.000 2.566 69 S HA 0.854 5.396 4.470 0.119 0.000 0.298 69 S C -1.139 173.349 174.600 -0.186 0.000 1.083 69 S CA -0.841 57.293 58.200 -0.111 0.000 0.978 69 S CB 2.791 65.859 63.200 -0.220 0.000 1.073 69 S HN 0.098 8.113 8.310 -0.492 0.000 0.491 70 Y N 1.013 121.293 120.300 -0.033 0.000 2.536 70 Y HA 0.171 4.952 4.550 0.035 -0.210 0.347 70 Y C -1.713 174.194 175.900 0.011 0.000 1.000 70 Y CA -1.133 56.977 58.100 0.015 0.000 1.051 70 Y CB 4.324 42.808 38.460 0.040 0.000 1.259 70 Y HN 1.072 9.433 8.280 0.318 0.110 0.468 71 S N -1.390 114.404 115.700 0.157 0.000 2.541 71 S HA 0.440 4.962 4.470 0.086 0.000 0.280 71 S C -1.713 172.934 174.600 0.079 0.000 1.112 71 S CA -1.094 57.159 58.200 0.088 0.000 0.925 71 S CB 3.225 66.448 63.200 0.038 0.000 1.067 71 S HN 1.182 9.488 8.310 0.156 0.097 0.479 72 M N 3.353 122.974 119.600 0.035 0.000 2.234 72 M HA 0.419 4.874 4.480 -0.042 0.000 0.267 72 M C -2.933 173.277 176.300 -0.150 0.000 1.022 72 M CA 0.908 56.190 55.300 -0.031 0.000 0.993 72 M CB 3.376 35.995 32.600 0.031 0.000 1.836 72 M HN 0.919 9.125 8.290 0.032 0.103 0.479 73 I N 5.056 125.468 120.570 -0.264 0.000 2.686 73 I HA 0.457 4.420 4.170 -0.550 -0.124 0.295 73 I C -1.509 174.292 176.117 -0.526 0.000 1.114 73 I CA -1.605 59.453 61.300 -0.404 0.000 1.038 73 I CB 3.991 41.862 38.000 -0.216 0.000 1.238 73 I HN 0.051 8.132 8.210 -0.215 0.000 0.420 74 V N 2.075 121.541 119.914 -0.746 0.000 2.483 74 V HA 0.422 4.310 4.120 -0.388 0.000 0.297 74 V C -2.334 173.572 176.094 -0.314 0.000 1.027 74 V CA -1.608 60.359 62.300 -0.555 0.000 0.855 74 V CB 3.138 34.529 31.823 -0.721 0.000 0.995 74 V HN 0.827 8.359 8.190 -0.917 0.108 0.424 75 N N 8.796 127.384 118.700 -0.186 0.000 2.372 75 N HA 0.190 4.871 4.740 -0.099 0.000 0.285 75 N C -1.224 174.236 175.510 -0.084 0.000 1.008 75 N CA -0.732 52.253 53.050 -0.110 0.000 0.880 75 N CB 2.097 40.534 38.487 -0.085 0.000 1.239 75 N HN 0.384 8.661 8.380 -0.171 0.000 0.484 76 N N -1.267 117.395 118.700 -0.064 0.000 2.468 76 N HA -0.369 4.335 4.740 -0.059 0.000 0.274 76 N C -1.719 173.735 175.510 -0.094 0.000 1.380 76 N CA 0.863 53.871 53.050 -0.070 0.000 0.782 76 N CB -1.646 36.797 38.487 -0.073 0.000 0.898 76 N HN -0.050 8.302 8.380 -0.047 0.000 0.496 77 L N 0.617 121.779 121.223 -0.103 0.000 2.307 77 L HA 0.334 4.707 4.340 -0.180 -0.141 0.284 77 L C 0.775 177.404 176.870 -0.403 0.000 1.023 77 L CA -1.214 53.510 54.840 -0.192 0.000 0.810 77 L CB 1.345 43.396 42.059 -0.012 0.000 1.231 77 L HN -0.414 7.771 8.230 -0.075 0.000 0.423 78 L N 3.272 124.120 121.223 -0.625 0.000 2.030 78 L HA -0.408 3.713 4.340 -0.366 0.000 0.222 78 L C -1.002 175.456 176.870 -0.687 0.000 1.082 78 L CA 3.133 57.580 54.840 -0.655 0.000 0.785 78 L CB 0.272 41.887 42.059 -0.740 0.000 0.895 78 L HN -0.099 7.778 8.230 -0.589 0.000 0.439 79 K N -7.155 112.594 120.400 -1.086 0.000 2.340 79 K HA 0.380 4.550 4.320 -0.251 0.000 0.244 79 K C -2.624 173.948 176.600 -0.047 0.000 0.973 79 K CA -3.557 52.482 56.287 -0.414 0.000 0.828 79 K CB 0.781 33.207 32.500 -0.123 0.000 1.226 79 K HN -0.275 6.758 8.250 -2.042 -0.009 0.437 80 P HA 0.580 5.223 4.420 0.117 -0.153 0.274 80 P C -0.699 176.746 177.300 0.242 0.000 1.256 80 P CA -0.963 62.219 63.100 0.137 0.000 0.795 80 P CB 0.781 32.531 31.700 0.084 0.000 1.038 81 I N -7.668 113.013 120.570 0.185 0.000 2.994 81 I HA 0.556 4.998 4.170 0.168 -0.171 0.306 81 I C -2.009 174.160 176.117 0.087 0.000 1.195 81 I CA -1.667 59.727 61.300 0.157 0.000 1.001 81 I CB 4.490 42.593 38.000 0.172 0.000 1.244 81 I HN 0.828 8.998 8.210 0.143 0.125 0.437 82 S N 0.849 116.577 115.700 0.048 0.000 2.452 82 S HA 0.275 4.768 4.470 0.039 0.000 0.284 82 S C 0.665 175.249 174.600 -0.028 0.000 1.171 82 S CA -1.811 56.400 58.200 0.019 0.000 1.064 82 S CB 0.950 64.160 63.200 0.017 0.000 0.967 82 S HN -0.319 7.907 8.310 0.045 0.111 0.484 83 V N 7.963 127.886 119.914 0.014 0.000 2.221 83 V HA -0.350 3.801 4.120 0.053 0.000 0.242 83 V C 1.772 177.873 176.094 0.011 0.000 1.041 83 V CA 3.241 65.566 62.300 0.041 0.000 0.995 83 V CB -0.205 31.665 31.823 0.078 0.000 0.635 83 V HN 0.591 8.803 8.190 0.036 0.000 0.448 84 E N -0.311 119.906 120.200 0.028 0.000 2.136 84 E HA -0.354 4.025 4.350 0.048 0.000 0.202 84 E C 1.386 177.960 176.600 -0.044 0.000 1.019 84 E CA 2.485 58.895 56.400 0.016 0.000 0.819 84 E CB -0.601 29.110 29.700 0.019 0.000 0.739 84 E HN 0.170 8.554 8.360 0.040 0.000 0.458 85 G N -3.620 105.134 108.800 -0.078 0.000 2.430 85 G HA2 -0.071 3.815 3.960 -0.123 0.000 0.216 85 G HA3 -0.071 3.824 3.960 -0.108 0.000 0.216 85 G C -0.586 174.153 174.900 -0.269 0.000 1.146 85 G CA -0.113 44.905 45.100 -0.137 0.000 0.793 85 G HN -0.419 7.836 8.290 -0.052 0.004 0.537 86 S N 1.446 116.934 115.700 -0.353 0.000 2.558 86 S HA -0.306 3.785 4.470 -0.631 0.000 0.288 86 S C -1.404 172.608 174.600 -0.980 0.000 1.318 86 S CA 2.396 60.137 58.200 -0.764 0.000 1.056 86 S CB 0.521 63.126 63.200 -0.993 0.000 0.853 86 S HN -0.074 7.856 8.310 -0.240 0.237 0.505 87 S N 1.711 116.804 115.700 -1.012 0.000 2.588 87 S HA 0.317 4.587 4.470 -0.335 0.000 0.275 87 S C -2.319 172.096 174.600 -0.308 0.000 1.130 87 S CA -1.004 56.880 58.200 -0.527 0.000 0.855 87 S CB 3.140 66.173 63.200 -0.278 0.000 1.116 87 S HN 0.560 8.205 8.310 -0.922 0.111 0.472 88 K N 0.671 121.134 120.400 0.105 0.000 2.316 88 K HA 0.172 4.506 4.320 0.024 0.000 0.251 88 K C -1.831 174.779 176.600 0.016 0.000 0.934 88 K CA -1.529 54.836 56.287 0.130 0.000 0.802 88 K CB 2.556 35.231 32.500 0.292 0.000 1.171 88 K HN 0.105 8.449 8.250 0.156 0.000 0.426 89 K N 3.097 123.479 120.400 -0.030 0.000 2.444 89 K HA 0.348 4.659 4.320 -0.014 0.000 0.252 89 K C -1.993 174.596 176.600 -0.018 0.000 0.993 89 K CA -1.616 54.651 56.287 -0.032 0.000 0.847 89 K CB 4.223 36.686 32.500 -0.061 0.000 1.340 89 K HN 0.698 8.776 8.250 -0.056 0.138 0.446 90 V N 1.268 121.182 119.914 -0.001 0.000 2.623 90 V HA 0.179 4.446 4.120 0.014 -0.138 0.304 90 V C -1.022 175.088 176.094 0.025 0.000 1.054 90 V CA -1.400 60.912 62.300 0.019 0.000 0.882 90 V CB 2.287 34.132 31.823 0.036 0.000 1.002 90 V HN 0.254 8.444 8.190 0.000 0.000 0.424 91 K N 7.142 127.555 120.400 0.022 0.000 2.303 91 K HA 0.512 4.832 4.320 0.000 0.000 0.233 91 K C -0.582 175.989 176.600 -0.049 0.000 1.046 91 K CA -2.482 53.805 56.287 -0.000 0.000 0.895 91 K CB 1.566 34.072 32.500 0.010 0.000 1.220 91 K HN 0.981 9.123 8.250 0.024 0.123 0.470 92 T N 3.705 118.168 114.554 -0.151 0.000 2.792 92 T HA -0.332 3.528 4.350 -0.817 0.000 0.286 92 T C 0.577 175.074 174.700 -0.340 0.000 0.970 92 T CA 2.949 64.787 62.100 -0.436 0.000 1.187 92 T CB -1.014 67.654 68.868 -0.333 0.000 0.915 92 T HN 0.326 8.501 8.240 -0.108 0.000 0.529 93 D N 2.083 122.240 120.400 -0.404 0.000 2.782 93 D HA -0.515 4.376 4.640 0.204 -0.129 0.231 93 D C -1.124 175.170 176.300 -0.010 0.000 1.163 93 D CA 1.765 55.748 54.000 -0.029 0.000 0.680 93 D CB -1.836 38.934 40.800 -0.050 0.000 1.062 93 D HN 0.271 8.096 8.370 -0.908 0.000 0.425 94 T N -2.441 112.114 114.554 0.003 0.000 2.982 94 T HA 0.495 5.043 4.350 0.034 -0.177 0.321 94 T C -2.324 172.399 174.700 0.038 0.000 1.229 94 T CA -0.502 61.616 62.100 0.029 0.000 1.044 94 T CB 3.896 72.788 68.868 0.040 0.000 1.184 94 T HN -0.066 8.071 8.240 0.004 0.106 0.477 95 V N 4.559 124.499 119.914 0.044 0.000 2.459 95 V HA 0.323 4.456 4.120 0.022 0.000 0.295 95 V C -2.870 173.222 176.094 -0.004 0.000 1.029 95 V CA -2.351 59.965 62.300 0.026 0.000 0.874 95 V CB 2.460 34.301 31.823 0.031 0.000 0.985 95 V HN 0.466 8.692 8.190 0.060 0.000 0.438 96 L N 8.773 129.966 121.223 -0.049 0.000 2.334 96 L HA 0.842 5.269 4.340 -0.228 -0.224 0.275 96 L C -0.567 176.203 176.870 -0.167 0.000 1.036 96 L CA -1.829 52.918 54.840 -0.155 0.000 0.807 96 L CB 3.226 45.194 42.059 -0.152 0.000 1.231 96 L HN 0.955 9.036 8.230 -0.030 0.131 0.438 97 I N 2.958 123.359 120.570 -0.281 0.000 2.583 97 I HA 0.235 4.302 4.170 -0.172 0.000 0.276 97 I C -1.515 174.376 176.117 -0.377 0.000 1.089 97 I CA -1.676 59.439 61.300 -0.308 0.000 1.103 97 I CB -0.272 37.430 38.000 -0.497 0.000 1.209 97 I HN 0.098 8.075 8.210 -0.389 0.000 0.484 98 L N 6.616 127.636 121.223 -0.338 0.000 2.361 98 L HA 0.107 4.377 4.340 -0.331 -0.128 0.278 98 L C -0.816 175.771 176.870 -0.471 0.000 1.113 98 L CA 0.444 55.061 54.840 -0.371 0.000 0.849 98 L CB 0.070 41.925 42.059 -0.341 0.000 1.155 98 L HN 0.372 8.439 8.230 -0.272 0.000 0.452 99 C N 5.325 124.411 119.300 -0.357 0.000 2.293 99 C HA 0.260 4.455 4.460 -0.441 0.000 0.323 99 C C -1.234 173.655 174.990 -0.168 0.000 1.240 99 C CA -1.216 57.622 59.018 -0.301 0.000 1.497 99 C CB 2.152 29.782 27.740 -0.183 0.000 2.171 99 C HN 1.367 9.300 8.230 -0.285 0.126 0.465 100 R N 5.173 125.575 120.500 -0.163 0.000 2.698 100 R HA -0.120 4.283 4.340 0.104 0.000 0.266 100 R C -0.812 175.558 176.300 0.116 0.000 1.026 100 R CA -0.433 55.678 56.100 0.019 0.000 1.102 100 R CB 0.361 30.643 30.300 -0.030 0.000 0.978 100 R HN -0.039 8.066 8.270 -0.274 0.000 0.436 101 K N 2.805 123.339 120.400 0.223 0.000 2.253 101 K HA 0.018 4.427 4.320 0.147 0.000 0.277 101 K C 0.034 176.708 176.600 0.123 0.000 1.053 101 K CA -0.296 56.068 56.287 0.127 0.000 0.892 101 K CB 0.371 32.871 32.500 0.000 0.000 1.102 101 K HN 0.329 8.853 8.250 0.457 0.000 0.469 102 K N 4.745 125.233 120.400 0.146 0.000 2.211 102 K HA -0.225 4.151 4.320 0.094 0.000 0.204 102 K C -0.386 176.266 176.600 0.086 0.000 1.047 102 K CA 2.299 58.653 56.287 0.111 0.000 0.935 102 K CB 0.461 33.030 32.500 0.116 0.000 0.728 102 K HN 0.076 8.445 8.250 0.198 0.000 0.452 103 V N -2.285 117.686 119.914 0.095 0.000 2.577 103 V HA 0.216 4.357 4.120 0.036 0.000 0.294 103 V C -2.037 174.079 176.094 0.038 0.000 1.052 103 V CA -1.475 60.861 62.300 0.061 0.000 0.891 103 V CB 1.728 33.593 31.823 0.071 0.000 1.017 103 V HN -0.483 7.761 8.190 0.134 0.026 0.436 104 E N 6.533 126.715 120.200 -0.030 0.000 2.416 104 E HA -0.129 4.146 4.350 -0.124 0.000 0.254 104 E C -0.527 176.049 176.600 -0.039 0.000 1.241 104 E CA 0.372 56.716 56.400 -0.093 0.000 0.969 104 E CB 0.571 30.169 29.700 -0.171 0.000 0.999 104 E HN 0.185 8.524 8.360 -0.035 0.000 0.481 105 N N -1.980 116.685 118.700 -0.058 0.000 2.708 105 N HA -0.290 4.430 4.740 -0.033 0.000 0.255 105 N C -1.484 174.042 175.510 0.028 0.000 1.046 105 N CA 1.326 54.364 53.050 -0.021 0.000 0.715 105 N CB -1.346 37.131 38.487 -0.017 0.000 0.895 105 N HN 0.430 8.746 8.380 -0.106 0.000 0.545 106 T N -1.622 112.967 114.554 0.059 0.000 2.923 106 T HA 0.072 4.492 4.350 0.116 0.000 0.311 106 T C -1.778 173.046 174.700 0.208 0.000 1.183 106 T CA -1.089 61.099 62.100 0.145 0.000 1.020 106 T CB 2.738 71.733 68.868 0.210 0.000 1.165 106 T HN -0.414 7.843 8.240 0.029 0.000 0.482 107 R N 2.558 123.204 120.500 0.245 0.000 2.604 107 R HA 0.222 4.705 4.340 0.238 0.000 0.287 107 R C -1.018 175.581 176.300 0.499 0.000 0.970 107 R CA -0.654 55.614 56.100 0.280 0.000 0.946 107 R CB 1.999 32.389 30.300 0.149 0.000 1.127 107 R HN 0.252 8.639 8.270 0.195 0.000 0.473 108 W N 3.092 124.468 121.300 0.126 0.000 2.338 108 W HA 0.149 4.903 4.660 0.157 0.000 0.315 108 W C -0.855 175.774 176.519 0.184 0.000 1.005 108 W CA -2.129 55.337 57.345 0.202 0.000 1.380 108 W CB 0.224 29.879 29.460 0.326 0.000 1.235 108 W HN 0.266 8.734 8.180 0.480 0.000 0.409 109 D N 2.601 123.108 120.400 0.177 0.000 2.310 109 D HA -0.263 4.260 4.640 -0.195 0.000 0.212 109 D C -0.750 175.157 176.300 -0.655 0.000 0.965 109 D CA 1.444 55.303 54.000 -0.236 0.000 0.879 109 D CB 0.674 41.349 40.800 -0.208 0.000 0.921 109 D HN 0.250 8.715 8.370 0.158 0.000 0.510 110 Y N -5.345 115.167 120.300 0.354 0.000 2.424 110 Y HA 0.029 4.927 4.550 0.580 0.000 0.323 110 Y C -0.454 175.440 175.900 -0.010 0.000 1.174 110 Y CA -1.204 57.075 58.100 0.299 0.000 1.060 110 Y CB 1.373 39.906 38.460 0.122 0.000 1.314 110 Y HN -0.839 7.603 8.280 0.338 0.040 0.439 111 L N 1.426 122.371 121.223 -0.463 0.000 2.034 111 L HA -0.327 3.484 4.340 -0.881 0.000 0.217 111 L C -0.332 176.397 176.870 -0.235 0.000 1.077 111 L CA 3.033 57.340 54.840 -0.888 0.000 0.769 111 L CB 0.395 41.567 42.059 -1.479 0.000 0.890 111 L HN 0.766 8.770 8.230 -0.377 0.000 0.435 112 T N -9.348 105.126 114.554 -0.134 0.000 2.910 112 T HA 0.296 4.628 4.350 -0.162 -0.078 0.287 112 T C 0.052 174.703 174.700 -0.082 0.000 1.050 112 T CA -2.018 60.015 62.100 -0.111 0.000 1.011 112 T CB 3.450 72.269 68.868 -0.083 0.000 1.195 112 T HN -0.722 7.484 8.240 -0.065 -0.004 0.540 113 Q N 0.252 119.984 119.800 -0.113 0.000 2.096 113 Q HA -0.209 4.069 4.340 -0.105 0.000 0.197 113 Q C 1.848 177.771 176.000 -0.128 0.000 0.964 113 Q CA 3.670 59.404 55.803 -0.114 0.000 0.838 113 Q CB 0.006 28.678 28.738 -0.110 0.000 0.906 113 Q HN 0.036 8.234 8.270 -0.120 0.000 0.444 114 V N -0.051 119.803 119.914 -0.101 0.000 2.222 114 V HA -0.610 3.456 4.120 -0.089 0.000 0.252 114 V C 1.628 177.639 176.094 -0.138 0.000 1.060 114 V CA 4.609 66.853 62.300 -0.094 0.000 1.027 114 V CB -0.565 31.222 31.823 -0.059 0.000 0.644 114 V HN -0.114 8.024 8.190 -0.087 0.000 0.448 115 E N -1.871 118.251 120.200 -0.130 0.000 2.065 115 E HA -0.521 3.756 4.350 -0.121 0.000 0.201 115 E C 1.847 178.123 176.600 -0.540 0.000 1.016 115 E CA 3.234 59.517 56.400 -0.197 0.000 0.818 115 E CB -0.319 29.370 29.700 -0.018 0.000 0.749 115 E HN -0.330 7.986 8.360 -0.073 0.000 0.453 116 K N -0.637 119.314 120.400 -0.748 0.000 1.977 116 K HA -0.456 2.624 4.320 -2.067 0.000 0.218 116 K C 2.069 178.400 176.600 -0.448 0.000 1.051 116 K CA 3.614 59.318 56.287 -0.972 0.000 0.953 116 K CB -0.265 31.995 32.500 -0.401 0.000 0.727 116 K HN -0.818 7.097 8.250 -0.452 0.064 0.445 117 E N -0.283 119.767 120.200 -0.250 0.000 2.082 117 E HA -0.415 3.863 4.350 -0.118 0.000 0.215 117 E C 2.365 178.882 176.600 -0.139 0.000 1.048 117 E CA 3.146 59.457 56.400 -0.148 0.000 0.869 117 E CB -0.681 28.955 29.700 -0.106 0.000 0.773 117 E HN 0.111 8.340 8.360 -0.218 0.000 0.466 118 C N -1.498 117.716 119.300 -0.143 0.000 2.388 118 C HA -0.412 4.005 4.460 -0.073 0.000 0.277 118 C C 1.849 176.775 174.990 -0.108 0.000 1.210 118 C CA 3.885 62.841 59.018 -0.103 0.000 1.743 118 C CB -0.105 27.585 27.740 -0.084 0.000 2.047 118 C HN 0.156 8.295 8.230 -0.152 0.000 0.458 119 K N -2.432 117.861 120.400 -0.178 0.000 2.032 119 K HA -0.315 3.973 4.320 -0.053 0.000 0.218 119 K C 1.986 178.544 176.600 -0.069 0.000 1.054 119 K CA 2.487 58.695 56.287 -0.132 0.000 0.941 119 K CB 0.040 32.380 32.500 -0.267 0.000 0.720 119 K HN 0.213 8.176 8.250 -0.266 0.128 0.449 120 E N -1.480 118.659 120.200 -0.100 0.000 1.932 120 E HA 0.091 4.439 4.350 -0.003 0.000 0.259 120 E C -0.844 175.733 176.600 -0.039 0.000 1.099 120 E CA -0.935 55.443 56.400 -0.036 0.000 0.970 120 E CB -1.168 28.524 29.700 -0.013 0.000 1.143 120 E HN 0.403 8.522 8.360 -0.189 0.127 0.441 121 K N 2.102 122.486 120.400 -0.026 0.000 2.054 121 K HA -0.055 4.246 4.320 -0.032 0.000 0.207 121 K C 0.786 177.378 176.600 -0.013 0.000 1.031 121 K CA 1.314 57.587 56.287 -0.023 0.000 0.952 121 K CB 0.622 33.110 32.500 -0.020 0.000 0.775 121 K HN -0.477 7.763 8.250 -0.018 0.000 0.447 122 S N 0.110 115.807 115.700 -0.005 0.000 2.955 122 S HA 0.116 4.584 4.470 -0.003 0.000 0.294 122 S C 0.035 174.638 174.600 0.004 0.000 1.198 122 S CA -0.257 57.943 58.200 -0.000 0.000 1.008 122 S CB -0.517 62.684 63.200 0.002 0.000 1.279 122 S HN 0.047 8.356 8.310 -0.003 0.000 0.508 123 G N 3.275 112.077 108.800 0.003 0.000 2.827 123 G HA2 0.339 4.306 3.960 0.011 0.000 0.296 123 G HA3 0.339 4.305 3.960 0.011 0.000 0.296 123 G C -2.724 172.179 174.900 0.006 0.000 1.362 123 G CA -0.138 44.967 45.100 0.008 0.000 0.809 123 G HN -0.686 7.603 8.290 -0.001 0.000 0.522 124 P HA 0.217 4.641 4.420 0.005 0.000 0.231 124 P C -1.050 176.252 177.300 0.004 0.000 1.756 124 P CA -0.697 62.407 63.100 0.007 0.000 0.990 124 P CB -1.304 30.402 31.700 0.010 0.000 1.973 125 S N 2.273 117.973 115.700 -0.000 0.000 2.343 125 S HA -0.212 4.255 4.470 -0.005 0.000 0.219 125 S C 0.508 175.106 174.600 -0.004 0.000 1.033 125 S CA 1.762 59.960 58.200 -0.005 0.000 1.014 125 S CB 0.595 63.790 63.200 -0.009 0.000 0.915 125 S HN 0.216 8.466 8.310 -0.001 0.060 0.435 126 S N 1.748 117.446 115.700 -0.003 0.000 2.549 126 S HA 0.062 4.530 4.470 -0.004 0.000 0.279 126 S C 0.427 175.027 174.600 -0.000 0.000 1.321 126 S CA 0.970 59.169 58.200 -0.003 0.000 1.054 126 S CB 0.547 63.746 63.200 -0.002 0.000 0.899 126 S HN 0.041 8.350 8.310 -0.003 0.000 0.497 127 G N 0.000 108.800 108.800 -0.001 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 127 G CA 0.000 45.100 45.100 0.001 0.000 0.502 127 G HN 0.000 8.289 8.290 -0.002 0.000 0.925