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 2tbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKVEDPKDF PSELLSFLSH AVFSNRTLAC FAIYTTKEKA ALLYKKIMEK DATA SEQUENCE YSVTFISRHN SYNHNILFFL TPHRHRVSAI NNYAQKLCTF SFLICKGVNK DATA SEQUENCE EYLMYSALTR DPFSVIEESL PGGLKEHDFN PESS 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -1.471 114.231 115.700 0.003 0.000 2.842 2 S HA 0.039 4.510 4.470 0.002 0.000 0.240 2 S C -0.564 174.039 174.600 0.006 0.000 0.987 2 S CA -0.111 58.091 58.200 0.004 0.000 1.166 2 S CB 0.685 63.888 63.200 0.005 0.000 0.942 2 S HN -0.378 7.935 8.310 0.004 0.000 0.403 3 K N 3.921 124.326 120.400 0.009 0.000 2.466 3 K HA -0.099 4.230 4.320 0.016 0.000 0.278 3 K C -0.234 176.371 176.600 0.008 0.000 1.048 3 K CA 0.062 56.357 56.287 0.012 0.000 1.088 3 K CB 0.141 32.650 32.500 0.015 0.000 0.884 3 K HN -0.402 7.853 8.250 0.008 0.000 0.478 4 V N 3.307 123.227 119.914 0.009 0.000 2.790 4 V HA -0.288 3.829 4.120 -0.004 0.000 0.304 4 V C -0.135 175.955 176.094 -0.006 0.000 1.142 4 V CA 0.993 63.292 62.300 -0.002 0.000 1.282 4 V CB 0.695 32.513 31.823 -0.007 0.000 0.877 4 V HN 0.141 8.340 8.190 0.014 0.000 0.504 5 E N 6.326 126.520 120.200 -0.010 0.000 2.344 5 E HA -0.098 4.246 4.350 -0.010 0.000 0.270 5 E C -1.077 175.503 176.600 -0.033 0.000 1.021 5 E CA 0.469 56.861 56.400 -0.012 0.000 0.887 5 E CB 0.583 30.282 29.700 -0.001 0.000 0.997 5 E HN 0.121 8.475 8.360 -0.009 0.000 0.429 6 D N 5.311 125.679 120.400 -0.053 0.000 2.302 6 D HA 0.170 4.727 4.640 -0.137 0.000 0.248 6 D C -1.450 174.763 176.300 -0.146 0.000 1.094 6 D CA -2.355 51.561 54.000 -0.140 0.000 0.897 6 D CB 1.771 42.467 40.800 -0.175 0.000 1.200 6 D HN 0.069 8.416 8.370 -0.038 0.000 0.429 7 P HA 0.142 4.597 4.420 0.058 0.000 0.282 7 P C -0.572 176.670 177.300 -0.096 0.000 1.262 7 P CA -0.641 62.422 63.100 -0.060 0.000 0.773 7 P CB 0.979 32.738 31.700 0.099 0.000 0.879 8 K N 0.833 121.261 120.400 0.047 0.000 2.374 8 K HA -0.058 4.287 4.320 0.041 0.000 0.196 8 K C -1.151 175.561 176.600 0.188 0.000 1.023 8 K CA 0.183 56.518 56.287 0.080 0.000 1.103 8 K CB 0.653 33.197 32.500 0.073 0.000 0.848 8 K HN 0.179 8.482 8.250 0.088 0.000 0.528 9 D N -1.756 118.817 120.400 0.289 0.000 3.038 9 D HA -0.005 4.960 4.640 0.541 0.000 0.351 9 D C -2.287 174.387 176.300 0.623 0.000 1.442 9 D CA 0.021 54.305 54.000 0.472 0.000 0.802 9 D CB 1.498 42.516 40.800 0.362 0.000 1.406 9 D HN -0.459 8.008 8.370 0.278 0.070 0.488 10 F N 0.007 120.149 119.950 0.319 0.000 2.382 10 F HA 0.234 4.840 4.527 0.133 0.000 0.331 10 F C -1.560 174.355 175.800 0.191 0.000 1.121 10 F CA -2.151 55.974 58.000 0.209 0.000 1.183 10 F CB 0.530 39.624 39.000 0.156 0.000 1.207 10 F HN 0.090 8.914 8.300 0.874 0.000 0.555 11 P HA 0.179 4.770 4.420 0.284 0.000 0.279 11 P C 0.051 177.521 177.300 0.283 0.000 1.239 11 P CA -0.812 62.478 63.100 0.317 0.000 0.789 11 P CB 1.080 33.070 31.700 0.483 0.000 0.933 12 S N 2.479 118.298 115.700 0.200 0.000 2.444 12 S HA -0.437 4.111 4.470 0.131 0.000 0.244 12 S C 2.111 176.788 174.600 0.130 0.000 1.025 12 S CA 3.058 61.338 58.200 0.134 0.000 0.995 12 S CB 0.030 63.273 63.200 0.072 0.000 0.781 12 S HN 0.522 8.937 8.310 0.176 0.000 0.496 13 E N 2.590 122.911 120.200 0.201 0.000 2.049 13 E HA -0.264 4.155 4.350 0.115 0.000 0.198 13 E C 1.971 178.686 176.600 0.191 0.000 1.007 13 E CA 3.028 59.565 56.400 0.229 0.000 0.809 13 E CB -0.219 29.763 29.700 0.468 0.000 0.749 13 E HN 0.347 8.803 8.360 0.245 0.050 0.450 14 L N -4.114 117.277 121.223 0.281 0.000 2.611 14 L HA 0.045 4.651 4.340 0.443 0.000 0.229 14 L C 0.660 177.700 176.870 0.283 0.000 1.137 14 L CA -0.578 54.476 54.840 0.357 0.000 0.901 14 L CB -1.540 40.731 42.059 0.353 0.000 1.098 14 L HN -0.306 8.124 8.230 0.333 0.000 0.456 15 L N -2.164 119.165 121.223 0.176 0.000 2.627 15 L HA -0.128 4.423 4.340 0.352 0.000 0.233 15 L C 0.815 177.719 176.870 0.056 0.000 1.144 15 L CA 0.780 55.740 54.840 0.199 0.000 0.892 15 L CB -1.361 40.791 42.059 0.154 0.000 1.039 15 L HN -0.500 7.590 8.230 0.155 0.233 0.442 16 S N -0.381 115.195 115.700 -0.207 0.000 2.501 16 S HA -0.090 4.280 4.470 -0.167 0.000 0.220 16 S C -0.463 173.996 174.600 -0.235 0.000 0.997 16 S CA 1.935 59.923 58.200 -0.353 0.000 0.919 16 S CB 0.765 63.579 63.200 -0.644 0.000 0.778 16 S HN -0.260 7.752 8.310 -0.329 0.101 0.523 17 F N -2.148 117.840 119.950 0.064 0.000 3.065 17 F HA 0.367 4.918 4.527 0.039 0.000 0.383 17 F C -2.323 173.455 175.800 -0.036 0.000 1.259 17 F CA -2.689 55.326 58.000 0.025 0.000 1.217 17 F CB -1.348 37.655 39.000 0.005 0.000 2.042 17 F HN -0.761 7.560 8.300 0.090 0.034 0.641 18 L N -0.445 120.894 121.223 0.193 0.000 2.223 18 L HA 0.298 4.530 4.340 -0.181 0.000 0.243 18 L C -1.019 175.541 176.870 -0.517 0.000 1.105 18 L CA -1.277 53.415 54.840 -0.246 0.000 0.943 18 L CB 3.922 45.706 42.059 -0.458 0.000 1.542 18 L HN -0.349 8.055 8.230 0.289 0.000 0.437 19 S N -2.068 113.179 115.700 -0.755 0.000 2.655 19 S HA 0.042 4.384 4.470 -0.213 0.000 0.231 19 S C 0.442 174.792 174.600 -0.417 0.000 1.044 19 S CA 0.518 58.455 58.200 -0.438 0.000 0.910 19 S CB 1.204 64.230 63.200 -0.290 0.000 0.833 19 S HN 0.598 8.452 8.310 -0.759 0.000 0.581 20 H N -1.463 117.570 119.070 -0.063 0.000 4.750 20 H HA -0.363 4.174 4.556 -0.032 0.000 0.061 20 H C -0.088 175.250 175.328 0.017 0.000 0.613 20 H CA 1.698 57.733 56.048 -0.022 0.000 0.921 20 H CB -2.209 27.551 29.762 -0.004 0.000 0.422 20 H HN 0.250 8.185 8.280 -0.576 0.000 0.809 21 A N 2.628 125.550 122.820 0.170 0.000 2.591 21 A HA -0.180 4.221 4.320 0.134 0.000 0.244 21 A C 0.276 177.938 177.584 0.131 0.000 1.031 21 A CA 0.839 52.954 52.037 0.130 0.000 0.767 21 A CB 0.407 19.470 19.000 0.105 0.000 0.942 21 A HN -0.154 8.085 8.150 0.218 0.042 0.514 22 V N 1.343 121.373 119.914 0.193 0.000 3.431 22 V HA 0.043 4.275 4.120 0.187 0.000 0.253 22 V C -0.330 176.017 176.094 0.423 0.000 1.184 22 V CA 1.117 63.578 62.300 0.269 0.000 1.104 22 V CB 0.355 32.354 31.823 0.293 0.000 0.799 22 V HN 0.147 8.449 8.190 0.187 0.000 0.462 23 F N -1.775 118.201 119.950 0.044 0.000 2.850 23 F HA 0.222 4.776 4.527 0.046 0.000 0.306 23 F C 0.045 175.865 175.800 0.034 0.000 1.162 23 F CA -1.376 56.649 58.000 0.041 0.000 1.327 23 F CB -0.399 38.623 39.000 0.037 0.000 0.953 23 F HN -0.393 8.149 8.300 0.404 0.000 0.507 24 S N 0.782 116.568 115.700 0.143 0.000 2.632 24 S HA -0.059 4.467 4.470 0.093 0.000 0.254 24 S C -0.061 174.558 174.600 0.032 0.000 1.291 24 S CA 0.772 59.019 58.200 0.078 0.000 0.974 24 S CB 1.265 64.495 63.200 0.049 0.000 1.016 24 S HN -0.218 8.104 8.310 0.145 0.075 0.579 25 N N -1.361 117.350 118.700 0.018 0.000 2.238 25 N HA 0.074 4.809 4.740 -0.008 0.000 0.235 25 N C -1.162 174.343 175.510 -0.009 0.000 1.209 25 N CA -0.077 52.974 53.050 0.002 0.000 0.879 25 N CB 0.953 39.446 38.487 0.010 0.000 1.136 25 N HN 0.286 8.679 8.380 0.022 0.000 0.517 26 R N 0.574 121.064 120.500 -0.017 0.000 2.428 26 R HA 0.264 4.584 4.340 -0.032 0.000 0.294 26 R C -0.708 175.561 176.300 -0.052 0.000 1.000 26 R CA -0.252 55.826 56.100 -0.037 0.000 0.960 26 R CB 1.498 31.768 30.300 -0.049 0.000 1.076 26 R HN -0.498 7.705 8.270 -0.011 0.061 0.475 27 T N 1.046 115.563 114.554 -0.062 0.000 2.738 27 T HA 0.077 4.402 4.350 -0.040 0.000 0.298 27 T C -0.686 173.920 174.700 -0.158 0.000 0.962 27 T CA -0.580 61.474 62.100 -0.075 0.000 0.972 27 T CB -0.121 68.712 68.868 -0.058 0.000 0.928 27 T HN 0.163 8.368 8.240 -0.058 0.000 0.474 28 L N 4.389 125.478 121.223 -0.222 0.000 2.334 28 L HA 0.358 4.490 4.340 -0.346 0.000 0.275 28 L C 0.096 176.656 176.870 -0.517 0.000 1.036 28 L CA -1.233 53.348 54.840 -0.430 0.000 0.807 28 L CB 1.838 43.505 42.059 -0.653 0.000 1.231 28 L HN -0.403 7.740 8.230 -0.146 0.000 0.438 29 A N 0.392 122.914 122.820 -0.497 0.000 2.431 29 A HA 0.254 4.357 4.320 -0.361 0.000 0.239 29 A C -1.275 176.157 177.584 -0.254 0.000 1.230 29 A CA -0.558 51.280 52.037 -0.332 0.000 0.928 29 A CB 0.622 19.462 19.000 -0.267 0.000 1.006 29 A HN 0.407 8.293 8.150 -0.440 0.000 0.520 30 C N -2.542 116.314 119.300 -0.740 0.000 2.441 30 C HA 0.163 4.339 4.460 -0.473 0.000 0.318 30 C C -2.490 171.788 174.990 -1.185 0.000 1.222 30 C CA -1.509 57.082 59.018 -0.711 0.000 1.474 30 C CB 1.111 28.515 27.740 -0.560 0.000 2.125 30 C HN -0.395 7.206 8.230 -0.947 0.060 0.479 31 F N 5.220 124.581 119.950 -0.983 0.000 2.613 31 F HA 0.192 4.433 4.527 -0.476 0.000 0.314 31 F C -2.677 172.710 175.800 -0.688 0.000 1.075 31 F CA -1.512 56.029 58.000 -0.766 0.000 0.945 31 F CB 4.285 42.853 39.000 -0.721 0.000 1.310 31 F HN 0.008 7.793 8.300 -0.858 0.000 0.467 32 A N 0.113 122.962 122.820 0.050 0.000 2.410 32 A HA 0.490 5.063 4.320 0.421 0.000 0.289 32 A C -1.711 176.239 177.584 0.609 0.000 1.200 32 A CA -1.237 51.054 52.037 0.423 0.000 0.751 32 A CB 1.594 21.000 19.000 0.677 0.000 1.161 32 A HN 0.486 8.691 8.150 0.091 0.000 0.459 33 I N 4.886 125.811 120.570 0.593 0.000 2.519 33 I HA -0.106 4.356 4.170 0.487 0.000 0.287 33 I C -2.013 174.402 176.117 0.497 0.000 1.047 33 I CA 0.584 62.170 61.300 0.476 0.000 1.381 33 I CB 1.644 39.791 38.000 0.246 0.000 1.417 33 I HN 0.091 8.674 8.210 0.622 0.000 0.540 34 Y N 9.349 129.808 120.300 0.264 0.000 2.402 34 Y HA 0.520 5.195 4.550 -0.006 -0.129 0.325 34 Y C -2.298 173.644 175.900 0.070 0.000 1.009 34 Y CA -2.389 55.723 58.100 0.021 0.000 1.278 34 Y CB 1.567 39.721 38.460 -0.510 0.000 1.105 34 Y HN -0.085 8.389 8.280 0.485 0.097 0.476 35 T N 5.095 119.641 114.554 -0.014 0.000 2.665 35 T HA 0.291 3.970 4.350 -1.118 0.000 0.303 35 T C -1.123 173.394 174.700 -0.305 0.000 1.334 35 T CA -1.968 59.762 62.100 -0.616 0.000 1.011 35 T CB 2.270 70.738 68.868 -0.666 0.000 1.573 35 T HN 0.242 8.636 8.240 0.256 0.000 0.492 36 T N -0.394 113.740 114.554 -0.701 0.000 2.854 36 T HA -0.221 4.231 4.350 0.171 0.000 0.336 36 T C 1.489 176.224 174.700 0.059 0.000 1.095 36 T CA 0.692 62.718 62.100 -0.123 0.000 1.118 36 T CB 0.663 69.447 68.868 -0.140 0.000 1.025 36 T HN 0.447 7.744 8.240 -1.570 0.000 0.549 37 K N 1.880 122.380 120.400 0.168 0.000 2.002 37 K HA -0.364 4.081 4.320 0.133 -0.045 0.209 37 K C 2.075 178.713 176.600 0.063 0.000 1.048 37 K CA 3.815 60.176 56.287 0.123 0.000 0.930 37 K CB -0.878 31.697 32.500 0.125 0.000 0.714 37 K HN 0.610 9.011 8.250 0.253 0.000 0.438 38 E N -1.540 118.689 120.200 0.048 0.000 2.219 38 E HA -0.286 4.061 4.350 -0.005 0.000 0.198 38 E C 2.401 178.992 176.600 -0.015 0.000 0.998 38 E CA 3.203 59.606 56.400 0.004 0.000 0.818 38 E CB -0.799 28.899 29.700 -0.003 0.000 0.741 38 E HN 0.516 8.919 8.360 0.072 0.000 0.477 39 K N -1.179 119.225 120.400 0.007 0.000 2.021 39 K HA -0.174 4.173 4.320 0.045 0.000 0.205 39 K C 1.939 178.559 176.600 0.034 0.000 1.047 39 K CA 2.626 58.932 56.287 0.031 0.000 0.943 39 K CB -0.098 32.396 32.500 -0.011 0.000 0.725 39 K HN -0.864 7.237 8.250 0.005 0.152 0.439 40 A N -1.572 121.275 122.820 0.045 0.000 1.948 40 A HA -0.348 4.012 4.320 0.066 0.000 0.220 40 A C 1.747 179.392 177.584 0.102 0.000 1.177 40 A CA 2.946 55.033 52.037 0.083 0.000 0.636 40 A CB -0.767 18.308 19.000 0.125 0.000 0.815 40 A HN -0.549 7.625 8.150 0.038 0.000 0.449 41 A N -3.095 119.764 122.820 0.064 0.000 1.969 41 A HA -0.216 4.144 4.320 0.066 0.000 0.218 41 A C 1.905 179.514 177.584 0.042 0.000 1.169 41 A CA 2.735 54.798 52.037 0.043 0.000 0.635 41 A CB -0.730 18.262 19.000 -0.013 0.000 0.810 41 A HN -0.231 7.933 8.150 0.045 0.013 0.445 42 L N -1.999 119.229 121.223 0.007 0.000 2.156 42 L HA -0.254 4.066 4.340 -0.033 0.000 0.208 42 L C 1.858 178.755 176.870 0.045 0.000 1.095 42 L CA 2.525 57.354 54.840 -0.018 0.000 0.770 42 L CB 0.271 42.269 42.059 -0.100 0.000 0.914 42 L HN -0.486 7.620 8.230 -0.002 0.123 0.439 43 L N -4.214 117.049 121.223 0.067 0.000 2.446 43 L HA -0.083 4.364 4.340 0.179 0.000 0.219 43 L C 2.289 179.152 176.870 -0.013 0.000 1.116 43 L CA 1.659 56.539 54.840 0.067 0.000 0.844 43 L CB -0.785 41.268 42.059 -0.010 0.000 0.970 43 L HN -0.247 7.929 8.230 0.058 0.088 0.457 44 Y N 1.702 121.960 120.300 -0.071 0.000 2.153 44 Y HA -0.426 4.056 4.550 -0.112 0.000 0.289 44 Y C 1.727 177.597 175.900 -0.049 0.000 1.127 44 Y CA 3.781 61.834 58.100 -0.077 0.000 1.131 44 Y CB 0.053 38.478 38.460 -0.058 0.000 0.995 44 Y HN -0.066 8.166 8.280 0.170 0.151 0.505 45 K N -5.011 115.549 120.400 0.266 0.000 2.439 45 K HA -0.212 4.233 4.320 0.209 0.000 0.197 45 K C 1.115 177.772 176.600 0.095 0.000 1.041 45 K CA 2.339 58.723 56.287 0.161 0.000 0.970 45 K CB -0.281 32.264 32.500 0.075 0.000 0.773 45 K HN -0.699 7.682 8.250 0.217 0.000 0.479 46 K N -1.834 118.622 120.400 0.094 0.000 2.102 46 K HA -0.051 4.316 4.320 0.078 0.000 0.208 46 K C 2.041 178.718 176.600 0.129 0.000 1.027 46 K CA 1.984 58.342 56.287 0.117 0.000 0.958 46 K CB 0.628 33.240 32.500 0.186 0.000 0.819 46 K HN -0.758 7.387 8.250 0.100 0.165 0.453 47 I N 0.510 121.129 120.570 0.083 0.000 2.423 47 I HA -0.473 3.790 4.170 0.155 0.000 0.254 47 I C 1.589 177.704 176.117 -0.003 0.000 1.151 47 I CA 3.129 64.409 61.300 -0.033 0.000 1.421 47 I CB -0.131 37.552 38.000 -0.528 0.000 1.079 47 I HN -0.217 8.034 8.210 0.067 0.000 0.431 48 M N -0.475 119.097 119.600 -0.046 0.000 2.252 48 M HA -0.524 3.914 4.480 -0.071 0.000 0.257 48 M C 1.131 177.445 176.300 0.024 0.000 1.077 48 M CA 3.385 58.673 55.300 -0.020 0.000 1.066 48 M CB -0.220 32.412 32.600 0.053 0.000 1.380 48 M HN -0.511 7.718 8.290 -0.057 0.026 0.412 49 E N -4.863 115.353 120.200 0.026 0.000 2.541 49 E HA 0.073 4.428 4.350 0.008 0.000 0.219 49 E C 1.006 177.582 176.600 -0.039 0.000 0.922 49 E CA 0.575 56.978 56.400 0.004 0.000 1.095 49 E CB 0.822 30.521 29.700 -0.001 0.000 1.112 49 E HN -0.372 7.962 8.360 0.035 0.047 0.516 50 K N -1.269 119.111 120.400 -0.033 0.000 2.228 50 K HA -0.120 4.048 4.320 -0.255 0.000 0.202 50 K C 0.883 177.163 176.600 -0.534 0.000 1.051 50 K CA 2.324 58.466 56.287 -0.242 0.000 0.960 50 K CB 0.955 33.394 32.500 -0.101 0.000 0.743 50 K HN -0.627 7.521 8.250 0.040 0.127 0.458 51 Y N -4.111 116.190 120.300 0.002 0.000 2.717 51 Y HA 0.190 4.890 4.550 0.249 0.000 0.250 51 Y C -1.269 174.701 175.900 0.116 0.000 1.149 51 Y CA -1.663 56.509 58.100 0.120 0.000 1.211 51 Y CB 1.010 39.492 38.460 0.037 0.000 1.289 51 Y HN -0.491 7.867 8.280 0.163 0.020 0.552 52 S N -0.913 114.878 115.700 0.152 0.000 3.491 52 S HA -0.397 4.246 4.470 0.071 -0.131 0.371 52 S C -0.835 173.845 174.600 0.132 0.000 0.980 52 S CA 0.310 58.577 58.200 0.112 0.000 1.204 52 S CB -1.133 62.129 63.200 0.102 0.000 0.915 52 S HN 0.108 8.468 8.310 0.084 0.000 0.482 53 V N -4.630 115.360 119.914 0.126 0.000 2.795 53 V HA -0.327 4.180 4.120 0.155 -0.294 0.298 53 V C 1.143 177.288 176.094 0.085 0.000 1.107 53 V CA 1.556 63.918 62.300 0.103 0.000 1.270 53 V CB 0.110 31.933 31.823 0.000 0.000 0.831 53 V HN -0.942 7.324 8.190 0.121 -0.004 0.473 54 T N 2.077 116.696 114.554 0.108 0.000 3.025 54 T HA -0.267 4.137 4.350 0.090 0.000 0.270 54 T C -1.028 173.804 174.700 0.220 0.000 1.126 54 T CA 1.988 64.163 62.100 0.124 0.000 1.105 54 T CB 0.114 69.058 68.868 0.127 0.000 0.884 54 T HN 0.291 8.546 8.240 0.106 0.049 0.522 55 F N -3.686 116.266 119.950 0.004 0.000 2.625 55 F HA 0.028 4.563 4.527 0.014 0.000 0.311 55 F C -3.284 172.517 175.800 0.001 0.000 0.999 55 F CA -0.563 57.441 58.000 0.006 0.000 1.056 55 F CB 2.077 41.085 39.000 0.014 0.000 1.311 55 F HN -0.988 7.310 8.300 0.111 0.068 0.548 56 I N 7.474 127.458 120.570 -0.977 0.000 2.499 56 I HA 0.774 4.709 4.170 -0.621 -0.138 0.288 56 I C -2.907 172.766 176.117 -0.740 0.000 1.048 56 I CA -1.682 59.114 61.300 -0.840 0.000 1.062 56 I CB 3.564 41.033 38.000 -0.884 0.000 1.238 56 I HN 0.006 7.777 8.210 -0.732 0.000 0.426 57 S N 8.224 123.689 115.700 -0.392 0.000 2.557 57 S HA 0.438 5.054 4.470 0.040 -0.122 0.291 57 S C -1.359 173.287 174.600 0.077 0.000 1.116 57 S CA -2.062 56.114 58.200 -0.039 0.000 0.992 57 S CB 1.801 65.152 63.200 0.251 0.000 1.028 57 S HN 0.244 8.448 8.310 -0.175 0.000 0.484 58 R N 7.871 128.386 120.500 0.025 0.000 2.216 58 R HA 0.158 4.605 4.340 0.179 0.000 0.332 58 R C -0.811 175.403 176.300 -0.143 0.000 1.056 58 R CA -0.549 55.581 56.100 0.051 0.000 0.901 58 R CB 0.467 30.814 30.300 0.078 0.000 1.039 58 R HN 0.038 8.333 8.270 0.042 0.000 0.456 59 H N 3.468 122.607 119.070 0.115 0.000 2.615 59 H HA 0.252 4.856 4.556 0.079 0.000 0.346 59 H C -0.822 174.538 175.328 0.054 0.000 1.200 59 H CA -0.912 55.172 56.048 0.061 0.000 1.264 59 H CB 3.555 33.301 29.762 -0.026 0.000 1.699 59 H HN -0.177 8.273 8.280 0.285 0.000 0.567 60 N N -1.176 117.641 118.700 0.195 0.000 2.342 60 N HA 0.326 5.139 4.740 0.121 0.000 0.293 60 N C -0.665 174.939 175.510 0.158 0.000 1.026 60 N CA -0.187 52.947 53.050 0.140 0.000 0.857 60 N CB 3.185 41.742 38.487 0.118 0.000 1.256 60 N HN -0.338 8.182 8.380 0.233 0.000 0.484 61 S N 6.670 122.393 115.700 0.039 0.000 2.967 61 S HA 0.271 4.921 4.470 0.301 0.000 0.167 61 S C -0.062 174.487 174.600 -0.084 0.000 0.696 61 S CA 0.538 58.657 58.200 -0.135 0.000 0.874 61 S CB 1.129 63.925 63.200 -0.674 0.000 0.718 61 S HN 0.011 8.332 8.310 0.018 0.000 0.634 62 Y N -3.164 117.186 120.300 0.083 0.000 2.723 62 Y HA 0.160 4.709 4.550 -0.002 0.000 0.272 62 Y C 0.847 176.731 175.900 -0.028 0.000 1.142 62 Y CA -0.010 58.097 58.100 0.011 0.000 1.217 62 Y CB 0.322 38.779 38.460 -0.005 0.000 1.391 62 Y HN 0.163 8.097 8.280 -0.577 0.000 0.479 63 N N -1.645 117.054 118.700 -0.001 0.000 2.557 63 N HA 0.142 4.789 4.740 -0.155 0.000 0.217 63 N C -0.079 175.199 175.510 -0.387 0.000 1.062 63 N CA 0.632 53.524 53.050 -0.264 0.000 0.863 63 N CB 2.296 40.496 38.487 -0.479 0.000 1.390 63 N HN 0.137 8.502 8.380 -0.025 0.000 0.445 64 H N -0.976 118.237 119.070 0.238 0.000 3.160 64 H HA 0.228 4.920 4.556 0.227 0.000 0.297 64 H C -2.258 173.219 175.328 0.249 0.000 1.605 64 H CA -0.584 55.641 56.048 0.295 0.000 1.418 64 H CB 2.613 32.657 29.762 0.471 0.000 1.846 64 H HN -0.351 7.963 8.280 0.057 0.000 0.754 65 N N -2.567 116.376 118.700 0.404 0.000 2.402 65 N HA 0.446 5.374 4.740 0.175 -0.083 0.294 65 N C -1.659 174.018 175.510 0.279 0.000 1.203 65 N CA -0.414 52.785 53.050 0.249 0.000 0.838 65 N CB 3.365 41.965 38.487 0.189 0.000 1.306 65 N HN -0.203 8.444 8.380 0.444 0.000 0.510 66 I N -0.219 120.460 120.570 0.181 0.000 2.390 66 I HA 0.271 4.745 4.170 0.276 -0.138 0.283 66 I C -0.798 175.505 176.117 0.310 0.000 1.016 66 I CA -1.422 59.994 61.300 0.193 0.000 1.151 66 I CB 1.323 39.292 38.000 -0.050 0.000 1.293 66 I HN 0.020 8.327 8.210 0.161 0.000 0.458 67 L N 8.933 130.343 121.223 0.311 0.000 2.454 67 L HA 0.216 4.863 4.340 0.301 -0.126 0.284 67 L C -1.970 175.172 176.870 0.454 0.000 1.139 67 L CA -0.252 54.771 54.840 0.304 0.000 0.911 67 L CB -0.016 42.139 42.059 0.161 0.000 1.262 67 L HN -0.004 8.397 8.230 0.285 0.000 0.453 68 F N 8.597 128.718 119.950 0.285 0.000 2.429 68 F HA 0.115 4.821 4.527 0.299 0.000 0.348 68 F C -1.291 174.645 175.800 0.228 0.000 1.109 68 F CA -0.723 57.450 58.000 0.288 0.000 1.232 68 F CB 2.059 41.284 39.000 0.376 0.000 1.157 68 F HN 0.199 8.869 8.300 0.616 0.000 0.564 69 F N 2.220 121.950 119.950 -0.367 0.000 2.639 69 F HA 0.691 5.307 4.527 -0.345 -0.297 0.326 69 F C -2.795 172.841 175.800 -0.274 0.000 1.150 69 F CA -1.545 56.254 58.000 -0.335 0.000 1.057 69 F CB 1.852 40.643 39.000 -0.349 0.000 1.300 69 F HN 0.166 8.068 8.300 -0.664 0.000 0.486 70 L N 2.239 123.296 121.223 -0.276 0.000 2.657 70 L HA 0.495 4.589 4.340 -0.410 0.000 0.240 70 L C -0.583 176.248 176.870 -0.064 0.000 1.151 70 L CA -0.975 53.725 54.840 -0.233 0.000 0.831 70 L CB 2.878 44.932 42.059 -0.007 0.000 1.539 70 L HN 0.247 8.433 8.230 -0.072 0.000 0.511 71 T N -6.050 108.528 114.554 0.041 0.000 2.957 71 T HA 0.590 5.191 4.350 0.203 -0.129 0.336 71 T C -1.766 173.018 174.700 0.139 0.000 1.462 71 T CA -2.642 59.566 62.100 0.180 0.000 1.073 71 T CB 0.708 69.814 68.868 0.397 0.000 1.319 71 T HN -0.301 7.944 8.240 0.008 0.000 0.485 72 P HA 0.038 4.522 4.420 0.106 0.000 0.204 72 P C -0.693 176.707 177.300 0.167 0.000 1.215 72 P CA 0.938 64.146 63.100 0.180 0.000 0.908 72 P CB 0.354 32.193 31.700 0.231 0.000 0.738 73 H N -2.083 117.126 119.070 0.231 0.000 2.942 73 H HA -0.160 4.462 4.556 0.111 0.000 0.384 73 H C -0.502 174.885 175.328 0.098 0.000 1.438 73 H CA -0.371 55.804 56.048 0.212 0.000 1.453 73 H CB 0.380 30.298 29.762 0.260 0.000 1.451 73 H HN -0.056 8.657 8.280 0.722 0.000 0.604 74 R N -0.759 119.708 120.500 -0.056 0.000 2.540 74 R HA -0.046 3.822 4.340 -0.785 0.000 0.287 74 R C -0.943 175.182 176.300 -0.292 0.000 0.980 74 R CA -0.558 55.290 56.100 -0.420 0.000 0.966 74 R CB 1.684 31.898 30.300 -0.144 0.000 1.106 74 R HN 0.291 8.666 8.270 0.176 0.000 0.480 75 H N 0.610 119.726 119.070 0.076 0.000 3.038 75 H HA 0.330 4.964 4.556 0.130 0.000 0.362 75 H C -2.388 173.044 175.328 0.172 0.000 1.167 75 H CA -1.187 54.941 56.048 0.133 0.000 1.197 75 H CB 3.102 32.927 29.762 0.105 0.000 1.840 75 H HN -0.037 7.853 8.280 -0.650 0.000 0.540 76 R N -0.302 120.321 120.500 0.205 0.000 2.594 76 R HA -0.069 4.324 4.340 0.088 0.000 0.272 76 R C 1.462 177.893 176.300 0.217 0.000 1.074 76 R CA -0.040 56.139 56.100 0.133 0.000 1.105 76 R CB 1.138 31.465 30.300 0.044 0.000 1.008 76 R HN 0.284 8.669 8.270 0.192 0.000 0.472 77 V N 4.226 124.267 119.914 0.213 0.000 2.828 77 V HA -0.382 4.072 4.120 0.557 0.000 0.260 77 V C 0.934 177.120 176.094 0.153 0.000 1.101 77 V CA 3.698 66.171 62.300 0.288 0.000 1.123 77 V CB -0.248 31.677 31.823 0.170 0.000 0.704 77 V HN 0.979 9.239 8.190 0.116 0.000 0.493 78 S N -0.881 114.852 115.700 0.055 0.000 2.387 78 S HA -0.314 4.160 4.470 0.006 0.000 0.226 78 S C 0.929 175.539 174.600 0.017 0.000 1.026 78 S CA 3.275 61.453 58.200 -0.036 0.000 0.972 78 S CB -0.300 62.747 63.200 -0.256 0.000 0.814 78 S HN -0.097 8.174 8.310 0.036 0.060 0.477 79 A N 2.086 124.935 122.820 0.049 0.000 1.840 79 A HA -0.152 4.204 4.320 0.060 0.000 0.214 79 A C 2.181 179.810 177.584 0.076 0.000 1.198 79 A CA 2.811 54.894 52.037 0.076 0.000 0.608 79 A CB -0.731 18.341 19.000 0.121 0.000 0.839 79 A HN -0.391 7.697 8.150 0.063 0.100 0.443 80 I N -2.211 118.360 120.570 0.001 0.000 2.315 80 I HA -0.391 3.676 4.170 -0.173 0.000 0.251 80 I C 1.601 177.718 176.117 0.000 0.000 1.125 80 I CA 2.083 63.272 61.300 -0.185 0.000 1.392 80 I CB -1.612 35.960 38.000 -0.713 0.000 1.065 80 I HN -0.433 7.799 8.210 0.036 0.000 0.424 81 N N 0.131 118.874 118.700 0.071 0.000 2.120 81 N HA -0.378 4.439 4.740 0.128 0.000 0.188 81 N C 1.651 177.229 175.510 0.115 0.000 1.024 81 N CA 3.284 56.403 53.050 0.116 0.000 0.852 81 N CB -0.200 38.369 38.487 0.136 0.000 1.003 81 N HN -0.077 8.146 8.380 0.078 0.204 0.424 82 N N -0.787 117.974 118.700 0.102 0.000 2.272 82 N HA -0.308 4.473 4.740 0.067 0.000 0.185 82 N C 1.847 177.410 175.510 0.088 0.000 1.014 82 N CA 2.452 55.551 53.050 0.082 0.000 0.870 82 N CB -0.100 38.427 38.487 0.067 0.000 0.975 82 N HN -0.281 8.056 8.380 0.092 0.098 0.433 83 Y N 1.304 121.601 120.300 -0.004 0.000 2.084 83 Y HA -0.402 4.152 4.550 0.007 0.000 0.279 83 Y C 0.963 176.840 175.900 -0.039 0.000 1.119 83 Y CA 3.492 61.582 58.100 -0.017 0.000 1.101 83 Y CB -0.046 38.387 38.460 -0.046 0.000 0.989 83 Y HN -0.713 7.543 8.280 0.218 0.155 0.484 84 A N -4.020 119.032 122.820 0.387 0.000 2.076 84 A HA -0.306 4.188 4.320 0.290 0.000 0.220 84 A C 2.439 180.062 177.584 0.065 0.000 1.160 84 A CA 2.567 54.736 52.037 0.220 0.000 0.653 84 A CB -0.901 18.182 19.000 0.138 0.000 0.801 84 A HN -0.515 7.835 8.150 0.332 0.000 0.455 85 Q N -3.106 116.722 119.800 0.046 0.000 2.137 85 Q HA -0.212 4.109 4.340 -0.032 0.000 0.198 85 Q C 2.157 178.121 176.000 -0.060 0.000 0.960 85 Q CA 2.086 57.883 55.803 -0.011 0.000 0.847 85 Q CB 0.060 28.809 28.738 0.019 0.000 0.915 85 Q HN -0.281 7.894 8.270 0.084 0.145 0.448 86 K N -2.775 117.584 120.400 -0.069 0.000 2.360 86 K HA -0.222 4.056 4.320 -0.071 0.000 0.201 86 K C 0.151 176.717 176.600 -0.056 0.000 1.046 86 K CA 1.549 57.781 56.287 -0.091 0.000 0.940 86 K CB 0.004 32.409 32.500 -0.159 0.000 0.748 86 K HN -0.403 7.722 8.250 -0.060 0.089 0.465 87 L N -4.059 117.141 121.223 -0.039 0.000 3.096 87 L HA 0.278 4.873 4.340 0.424 0.000 0.247 87 L C -0.915 175.743 176.870 -0.354 0.000 1.321 87 L CA -0.502 54.434 54.840 0.160 0.000 1.044 87 L CB -1.321 40.896 42.059 0.265 0.000 1.434 87 L HN -0.877 7.139 8.230 -0.056 0.180 0.533 88 C N -1.936 117.027 119.300 -0.561 0.000 2.751 88 C HA 0.336 4.282 4.460 -0.855 0.000 0.248 88 C C -0.552 173.988 174.990 -0.749 0.000 1.710 88 C CA -2.224 56.378 59.018 -0.693 0.000 1.676 88 C CB 0.212 27.760 27.740 -0.321 0.000 3.106 88 C HN -0.559 7.394 8.230 -0.348 0.068 0.502 89 T N -1.745 112.113 114.554 -1.160 0.000 3.266 89 T HA 0.072 4.224 4.350 -0.331 0.000 0.278 89 T C -0.535 173.955 174.700 -0.349 0.000 1.010 89 T CA 0.210 62.007 62.100 -0.504 0.000 0.909 89 T CB -0.393 68.393 68.868 -0.137 0.000 1.122 89 T HN -0.053 6.914 8.240 -2.122 0.000 0.536 90 F N -3.088 116.827 119.950 -0.058 0.000 2.944 90 F HA 0.315 4.823 4.527 -0.031 0.000 0.332 90 F C -1.367 174.398 175.800 -0.058 0.000 1.215 90 F CA -1.142 56.828 58.000 -0.049 0.000 1.079 90 F CB 1.323 40.290 39.000 -0.055 0.000 1.272 90 F HN -0.754 6.607 8.300 -1.451 0.068 0.509 91 S N -0.467 115.128 115.700 -0.176 0.000 2.636 91 S HA 0.048 4.526 4.470 0.014 0.000 0.268 91 S C -0.891 173.591 174.600 -0.197 0.000 1.021 91 S CA -0.194 57.951 58.200 -0.092 0.000 0.952 91 S CB 0.790 63.953 63.200 -0.062 0.000 1.216 91 S HN -0.753 7.334 8.310 -0.372 0.000 0.472 92 F N -0.477 119.358 119.950 -0.192 0.000 2.435 92 F HA 0.043 4.473 4.527 -0.163 0.000 0.316 92 F C -2.692 172.973 175.800 -0.224 0.000 1.220 92 F CA 0.066 57.947 58.000 -0.198 0.000 1.241 92 F CB 0.376 39.258 39.000 -0.197 0.000 1.234 92 F HN 0.317 8.766 8.300 0.248 0.000 0.569 93 L N -0.094 120.977 121.223 -0.254 0.000 2.505 93 L HA 0.243 4.195 4.340 -0.646 0.000 0.266 93 L C -1.907 174.955 176.870 -0.014 0.000 0.954 93 L CA -0.377 54.267 54.840 -0.327 0.000 0.852 93 L CB 3.368 45.292 42.059 -0.224 0.000 1.282 93 L HN -0.027 8.249 8.230 0.077 0.000 0.403 94 I N 4.797 125.378 120.570 0.018 0.000 2.926 94 I HA 0.218 4.534 4.170 0.242 0.000 0.295 94 I C -1.672 174.687 176.117 0.404 0.000 1.463 94 I CA -0.814 60.632 61.300 0.244 0.000 0.892 94 I CB 0.790 38.948 38.000 0.264 0.000 1.874 94 I HN 0.113 8.246 8.210 -0.129 0.000 0.620 95 C N 4.508 123.981 119.300 0.288 0.000 2.536 95 C HA -0.040 4.675 4.460 0.426 0.000 0.396 95 C C -1.060 174.110 174.990 0.300 0.000 1.279 95 C CA -0.397 58.818 59.018 0.328 0.000 2.148 95 C CB 0.032 27.902 27.740 0.217 0.000 2.584 95 C HN 0.134 8.479 8.230 0.192 0.000 0.579 96 K N 5.757 126.312 120.400 0.258 0.000 2.430 96 K HA 0.349 4.703 4.320 0.058 0.000 0.268 96 K C -1.417 175.193 176.600 0.016 0.000 1.043 96 K CA -1.728 54.567 56.287 0.013 0.000 0.899 96 K CB 4.288 36.535 32.500 -0.421 0.000 1.472 96 K HN -0.152 8.316 8.250 0.363 0.000 0.451 97 G N -1.615 107.105 108.800 -0.134 0.000 2.705 97 G HA2 0.797 4.613 3.960 -0.240 0.000 0.299 97 G HA3 0.797 4.564 3.960 -0.322 0.000 0.299 97 G C -2.064 172.603 174.900 -0.387 0.000 1.315 97 G CA -1.612 43.321 45.100 -0.278 0.000 1.045 97 G HN 0.165 8.340 8.290 -0.192 0.000 0.517 98 V N -1.832 117.780 119.914 -0.505 0.000 2.777 98 V HA 0.193 4.130 4.120 -0.306 0.000 0.306 98 V C -1.286 174.589 176.094 -0.365 0.000 1.112 98 V CA -0.917 61.161 62.300 -0.370 0.000 0.917 98 V CB 4.168 35.811 31.823 -0.300 0.000 1.018 98 V HN -0.281 7.471 8.190 -0.729 0.000 0.426 99 N N 3.365 121.918 118.700 -0.245 0.000 2.387 99 N HA -0.049 4.550 4.740 -0.234 0.000 0.176 99 N C -0.101 175.314 175.510 -0.158 0.000 1.022 99 N CA 1.233 54.168 53.050 -0.191 0.000 0.883 99 N CB 1.117 39.539 38.487 -0.109 0.000 1.019 99 N HN 0.309 8.571 8.380 -0.198 0.000 0.435 100 K N 1.097 121.413 120.400 -0.139 0.000 2.419 100 K HA 0.323 4.577 4.320 -0.110 0.000 0.244 100 K C -0.508 175.955 176.600 -0.228 0.000 1.045 100 K CA -1.046 55.162 56.287 -0.130 0.000 1.004 100 K CB -0.686 31.796 32.500 -0.031 0.000 1.376 100 K HN -0.177 7.995 8.250 -0.130 0.000 0.460 101 E N 4.478 124.509 120.200 -0.281 0.000 2.000 101 E HA -0.375 3.874 4.350 -0.167 0.000 0.199 101 E C 0.690 177.083 176.600 -0.345 0.000 1.011 101 E CA 2.882 59.072 56.400 -0.351 0.000 0.836 101 E CB -0.425 28.869 29.700 -0.676 0.000 0.778 101 E HN 0.205 8.403 8.360 -0.271 0.000 0.462 102 Y N 1.693 121.604 120.300 -0.648 0.000 1.967 102 Y HA -0.422 3.912 4.550 -0.360 0.000 0.260 102 Y C 1.977 177.755 175.900 -0.204 0.000 1.181 102 Y CA 3.385 61.267 58.100 -0.364 0.000 1.097 102 Y CB -0.427 37.933 38.460 -0.167 0.000 0.934 102 Y HN -0.293 7.588 8.280 -0.666 0.000 0.492 103 L N -3.636 117.599 121.223 0.019 0.000 1.963 103 L HA -0.434 3.979 4.340 0.122 0.000 0.220 103 L C 2.134 178.647 176.870 -0.594 0.000 1.076 103 L CA 3.199 57.997 54.840 -0.070 0.000 0.772 103 L CB -0.785 41.340 42.059 0.111 0.000 0.892 103 L HN -0.320 7.975 8.230 0.108 0.000 0.435 104 M N -0.659 118.279 119.600 -1.104 0.000 2.800 104 M HA -0.467 2.492 4.480 -2.536 0.000 0.271 104 M C 1.478 177.273 176.300 -0.841 0.000 1.059 104 M CA 2.628 57.107 55.300 -1.368 0.000 1.071 104 M CB -0.821 31.382 32.600 -0.661 0.000 1.227 104 M HN -0.318 7.472 8.290 -0.834 0.000 0.505 105 Y N -1.605 118.167 120.300 -0.879 0.000 2.332 105 Y HA -0.493 3.295 4.550 -1.270 0.000 0.283 105 Y C 1.387 176.957 175.900 -0.551 0.000 1.186 105 Y CA 3.114 60.692 58.100 -0.870 0.000 1.266 105 Y CB -0.553 37.645 38.460 -0.436 0.000 0.973 105 Y HN -0.438 7.611 8.280 -0.386 0.000 0.548 106 S N 0.780 116.216 115.700 -0.442 0.000 2.338 106 S HA -0.398 3.864 4.470 -0.347 0.000 0.218 106 S C 1.908 176.363 174.600 -0.241 0.000 1.032 106 S CA 3.211 61.218 58.200 -0.321 0.000 0.999 106 S CB 0.234 63.343 63.200 -0.152 0.000 0.905 106 S HN -0.132 7.771 8.310 -0.398 0.168 0.439 107 A N 1.041 123.812 122.820 -0.082 0.000 2.067 107 A HA -0.218 4.165 4.320 0.105 0.000 0.219 107 A C 1.552 179.152 177.584 0.027 0.000 1.158 107 A CA 2.453 54.553 52.037 0.105 0.000 0.661 107 A CB -0.468 18.787 19.000 0.425 0.000 0.801 107 A HN -0.356 7.756 8.150 -0.064 0.000 0.452 108 L N -5.137 115.865 121.223 -0.367 0.000 2.179 108 L HA -0.233 3.832 4.340 -0.458 0.000 0.208 108 L C 2.289 178.906 176.870 -0.422 0.000 1.096 108 L CA 1.983 56.472 54.840 -0.585 0.000 0.779 108 L CB 0.120 41.471 42.059 -1.180 0.000 0.922 108 L HN -0.411 7.358 8.230 -0.522 0.148 0.443 109 T N -4.210 110.013 114.554 -0.552 0.000 2.942 109 T HA -0.212 4.055 4.350 -0.139 0.000 0.265 109 T C 0.479 175.130 174.700 -0.081 0.000 1.062 109 T CA 1.606 63.526 62.100 -0.300 0.000 1.139 109 T CB 0.183 68.799 68.868 -0.419 0.000 0.883 109 T HN -0.478 7.236 8.240 -0.714 0.098 0.468 110 R N 1.449 121.912 120.500 -0.062 0.000 2.404 110 R HA 0.065 4.405 4.340 0.000 0.000 0.291 110 R C -0.469 175.849 176.300 0.030 0.000 1.025 110 R CA -0.627 55.473 56.100 0.001 0.000 0.991 110 R CB 1.344 31.647 30.300 0.005 0.000 1.053 110 R HN -0.717 7.486 8.270 -0.112 0.000 0.479 111 D N 5.153 125.550 120.400 -0.004 0.000 2.461 111 D HA -0.137 4.535 4.640 -0.069 -0.074 0.231 111 D C -0.900 175.316 176.300 -0.140 0.000 1.208 111 D CA 0.272 54.232 54.000 -0.066 0.000 0.879 111 D CB -0.049 40.713 40.800 -0.064 0.000 1.220 111 D HN 0.298 8.666 8.370 -0.003 0.000 0.480 112 P HA 0.106 4.408 4.420 -0.196 0.000 0.255 112 P C -1.573 175.478 177.300 -0.414 0.000 1.357 112 P CA -0.186 62.696 63.100 -0.362 0.000 0.839 112 P CB 0.174 31.620 31.700 -0.423 0.000 1.356 113 F N 1.410 121.376 119.950 0.027 0.000 2.404 113 F HA 0.236 4.906 4.527 0.018 -0.132 0.354 113 F C 0.033 175.832 175.800 -0.001 0.000 1.122 113 F CA -1.734 56.261 58.000 -0.008 0.000 1.080 113 F CB 1.036 39.974 39.000 -0.102 0.000 1.131 113 F HN -0.571 7.529 8.300 -0.141 0.115 0.471 114 S N 2.692 118.517 115.700 0.209 0.000 2.713 114 S HA 0.217 4.757 4.470 0.117 0.000 0.277 114 S C -1.271 173.455 174.600 0.210 0.000 1.168 114 S CA -0.974 57.317 58.200 0.151 0.000 0.994 114 S CB 1.291 64.555 63.200 0.106 0.000 1.054 114 S HN 0.050 8.494 8.310 0.223 0.000 0.555 115 V N 0.163 120.172 119.914 0.158 0.000 2.555 115 V HA 0.169 4.391 4.120 0.169 0.000 0.302 115 V C -0.623 175.486 176.094 0.024 0.000 1.038 115 V CA -0.798 61.577 62.300 0.125 0.000 0.887 115 V CB 1.836 33.749 31.823 0.150 0.000 0.991 115 V HN 0.123 8.382 8.190 0.115 0.000 0.434 116 I N 6.160 126.691 120.570 -0.065 0.000 2.962 116 I HA 0.126 4.297 4.170 0.001 0.000 0.246 116 I C -0.035 176.057 176.117 -0.041 0.000 1.091 116 I CA 1.205 62.486 61.300 -0.032 0.000 1.469 116 I CB 1.297 39.282 38.000 -0.025 0.000 1.324 116 I HN 0.574 8.660 8.210 -0.206 0.000 0.461 117 E N -3.351 116.805 120.200 -0.073 0.000 2.454 117 E HA 0.234 4.580 4.350 -0.007 0.000 0.279 117 E C -2.257 174.349 176.600 0.010 0.000 1.029 117 E CA -1.046 55.330 56.400 -0.039 0.000 0.831 117 E CB 4.194 33.833 29.700 -0.103 0.000 1.405 117 E HN -0.607 7.677 8.360 -0.127 0.000 0.463 118 E N -2.823 117.417 120.200 0.067 0.000 2.393 118 E HA 0.469 5.135 4.350 0.137 -0.234 0.282 118 E C -1.101 175.602 176.600 0.172 0.000 1.096 118 E CA -0.654 55.830 56.400 0.139 0.000 0.866 118 E CB 3.081 32.950 29.700 0.282 0.000 1.232 118 E HN -0.092 8.291 8.360 0.038 0.000 0.431 119 S N -0.912 114.898 115.700 0.183 0.000 2.436 119 S HA -0.085 4.482 4.470 0.162 0.000 0.228 119 S C 0.694 175.418 174.600 0.208 0.000 1.014 119 S CA 1.963 60.275 58.200 0.187 0.000 0.950 119 S CB 0.530 63.831 63.200 0.168 0.000 0.784 119 S HN 0.154 8.505 8.310 0.069 0.000 0.504 120 L N 2.667 124.093 121.223 0.337 0.000 2.418 120 L HA 0.289 4.755 4.340 0.209 0.000 0.265 120 L C -0.218 176.784 176.870 0.219 0.000 1.143 120 L CA -1.284 53.735 54.840 0.299 0.000 0.809 120 L CB -0.619 41.664 42.059 0.374 0.000 1.124 120 L HN -0.447 8.021 8.230 0.437 0.024 0.456 121 P HA 0.099 4.590 4.420 0.119 0.000 0.245 121 P C -0.821 176.551 177.300 0.120 0.000 1.212 121 P CA 0.618 63.790 63.100 0.119 0.000 0.774 121 P CB 0.137 31.891 31.700 0.091 0.000 0.999 122 G N -2.612 106.259 108.800 0.118 0.000 5.414 122 G HA2 0.111 4.152 3.960 0.136 0.000 0.202 122 G HA3 0.111 4.122 3.960 0.086 0.000 0.202 122 G C -0.974 173.950 174.900 0.040 0.000 0.727 122 G CA -0.552 44.610 45.100 0.104 0.000 0.670 122 G HN -0.396 7.885 8.290 0.117 0.079 0.442 123 G N -0.006 108.828 108.800 0.057 0.000 2.598 123 G HA2 -0.363 3.585 3.960 -0.021 0.000 0.244 123 G HA3 -0.363 3.336 3.960 -0.436 0.000 0.244 123 G C -0.687 173.306 174.900 -1.512 0.000 1.302 123 G CA -0.267 44.530 45.100 -0.506 0.000 0.903 123 G HN -0.944 7.480 8.290 0.222 0.000 0.575 124 L N 2.230 121.937 121.223 -2.527 0.000 1.924 124 L HA -0.424 2.681 4.340 -2.059 0.000 0.234 124 L C 0.542 177.174 176.870 -0.396 0.000 1.090 124 L CA 2.498 56.432 54.840 -1.509 0.000 0.816 124 L CB 0.201 41.827 42.059 -0.722 0.000 0.901 124 L HN 0.088 6.419 8.230 -3.165 0.000 0.433 125 K N -6.535 113.914 120.400 0.081 0.000 3.193 125 K HA -0.248 4.299 4.320 0.379 0.000 0.294 125 K C -0.857 175.716 176.600 -0.045 0.000 1.185 125 K CA 0.951 57.336 56.287 0.164 0.000 0.866 125 K CB -1.445 31.099 32.500 0.073 0.000 1.227 125 K HN -0.060 8.322 8.250 0.221 0.000 0.467 126 E N -2.420 117.562 120.200 -0.363 0.000 2.398 126 E HA -0.249 3.760 4.350 -0.569 0.000 0.263 126 E C 0.535 176.662 176.600 -0.788 0.000 1.046 126 E CA 0.736 56.736 56.400 -0.666 0.000 0.908 126 E CB 0.744 30.157 29.700 -0.478 0.000 0.963 126 E HN -0.274 8.040 8.360 0.035 0.067 0.431 127 H N 3.424 122.203 119.070 -0.484 0.000 2.638 127 H HA 0.173 4.482 4.556 -0.412 0.000 0.232 127 H C -1.266 173.865 175.328 -0.329 0.000 1.756 127 H CA -0.981 54.843 56.048 -0.373 0.000 1.234 127 H CB -2.178 27.467 29.762 -0.194 0.000 1.616 127 H HN 0.224 7.919 8.280 -0.974 0.000 0.510 128 D N -1.765 118.403 120.400 -0.386 0.000 2.825 128 D HA -0.032 4.567 4.640 -0.069 0.000 0.294 128 D C -0.823 175.498 176.300 0.035 0.000 1.651 128 D CA 0.298 54.215 54.000 -0.138 0.000 0.847 128 D CB 1.032 41.785 40.800 -0.078 0.000 1.389 128 D HN -0.412 7.377 8.370 -0.850 0.070 0.426 129 F N -0.390 119.567 119.950 0.012 0.000 2.181 129 F HA 0.196 4.918 4.527 -0.017 -0.204 0.285 129 F C 1.011 176.795 175.800 -0.025 0.000 1.134 129 F CA -1.512 56.486 58.000 -0.003 0.000 1.139 129 F CB 0.860 39.882 39.000 0.036 0.000 1.614 129 F HN -0.467 7.623 8.300 -0.351 0.000 0.519 130 N N 0.038 118.860 118.700 0.203 0.000 2.240 130 N HA 0.468 5.242 4.740 0.057 0.000 0.302 130 N C -2.278 173.255 175.510 0.038 0.000 1.106 130 N CA -1.965 51.129 53.050 0.074 0.000 0.778 130 N CB 2.662 41.169 38.487 0.034 0.000 1.431 130 N HN 0.024 8.540 8.380 0.227 0.000 0.479 131 P HA 0.085 4.483 4.420 -0.037 0.000 0.276 131 P C -1.026 176.269 177.300 -0.008 0.000 1.261 131 P CA -0.262 62.828 63.100 -0.016 0.000 0.800 131 P CB 0.574 32.262 31.700 -0.019 0.000 1.066 132 E N -2.926 117.267 120.200 -0.012 0.000 2.470 132 E HA 0.057 4.408 4.350 0.002 0.000 0.287 132 E C -1.769 174.833 176.600 0.004 0.000 1.126 132 E CA -0.583 55.818 56.400 0.002 0.000 0.902 132 E CB 0.537 30.247 29.700 0.016 0.000 1.196 132 E HN -0.028 8.317 8.360 -0.024 0.000 0.430 133 S N 2.202 117.907 115.700 0.009 0.000 2.673 133 S HA -0.077 4.395 4.470 0.004 0.000 0.308 133 S C -1.117 173.494 174.600 0.018 0.000 1.246 133 S CA 1.123 59.329 58.200 0.010 0.000 1.077 133 S CB 0.262 63.469 63.200 0.011 0.000 0.814 133 S HN 0.027 8.342 8.310 0.009 0.000 0.503 134 S N 0.000 115.708 115.700 0.014 0.000 2.498 134 S HA 0.000 4.493 4.470 0.039 0.000 0.327 134 S CA 0.000 58.216 58.200 0.026 0.000 1.107 134 S CB 0.000 63.213 63.200 0.022 0.000 0.593 134 S HN 0.000 8.314 8.310 0.006 0.000 0.517