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 2hrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETLLLRRKFF YSDQNVDSRD PVQLNLLYVQ ARDDILNGSH PVSFDKACEF DATA SEQUENCE AGYQCQIQFG PHNEQKHKPG FLELKDFLPK EYIKQKGERK IFMAHKNCGN DATA SEQUENCE MSEIEAKVRY VKLARSLKTY G 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 E HA 0.000 4.353 4.350 0.004 0.000 0.291 1 E C 0.000 176.603 176.600 0.005 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 T N 0.490 115.048 114.554 0.006 0.000 3.012 2 T HA 0.459 4.813 4.350 0.007 0.000 0.330 2 T C -2.282 172.422 174.700 0.007 0.000 1.321 2 T CA -0.761 61.343 62.100 0.007 0.000 1.067 2 T CB 1.144 70.016 68.868 0.007 0.000 1.235 2 T HN 0.021 8.264 8.240 0.005 0.000 0.479 3 L N 3.870 125.097 121.223 0.007 0.000 2.551 3 L HA 0.532 4.876 4.340 0.007 0.000 0.248 3 L C -2.039 174.836 176.870 0.008 0.000 1.509 3 L CA 0.288 55.132 54.840 0.007 0.000 0.842 3 L CB 0.596 42.658 42.059 0.006 0.000 1.087 3 L HN 0.338 8.572 8.230 0.007 0.000 0.512 4 L N 1.629 122.858 121.223 0.010 0.000 2.250 4 L HA 0.588 4.935 4.340 0.011 0.000 0.252 4 L C -1.333 175.545 176.870 0.013 0.000 1.054 4 L CA -0.900 53.947 54.840 0.012 0.000 0.856 4 L CB 3.042 45.108 42.059 0.013 0.000 1.443 4 L HN -0.231 8.005 8.230 0.010 0.000 0.427 5 L N -0.249 120.984 121.223 0.016 0.000 2.666 5 L HA 0.258 4.609 4.340 0.018 0.000 0.259 5 L C -1.618 175.267 176.870 0.025 0.000 0.919 5 L CA -0.259 54.592 54.840 0.019 0.000 0.927 5 L CB 2.205 44.274 42.059 0.017 0.000 1.423 5 L HN 0.055 8.295 8.230 0.017 0.000 0.426 6 R N 3.825 124.342 120.500 0.029 0.000 2.562 6 R HA 0.551 4.914 4.340 0.038 0.000 0.298 6 R C -1.236 175.093 176.300 0.048 0.000 0.961 6 R CA -0.789 55.334 56.100 0.038 0.000 0.881 6 R CB 1.133 31.457 30.300 0.039 0.000 1.159 6 R HN 0.207 8.493 8.270 0.027 0.000 0.450 7 R N 0.162 120.699 120.500 0.062 0.000 2.764 7 R HA 0.216 4.609 4.340 0.089 0.000 0.250 7 R C -1.539 174.830 176.300 0.115 0.000 1.122 7 R CA -0.380 55.771 56.100 0.085 0.000 1.022 7 R CB 1.306 31.649 30.300 0.073 0.000 1.266 7 R HN 0.209 8.516 8.270 0.060 0.000 0.454 8 K N 3.508 124.005 120.400 0.162 0.000 2.729 8 K HA 0.169 4.605 4.320 0.194 0.000 0.269 8 K C -2.219 174.551 176.600 0.283 0.000 1.065 8 K CA -0.038 56.365 56.287 0.193 0.000 1.000 8 K CB 1.287 33.868 32.500 0.135 0.000 1.283 8 K HN 0.262 8.616 8.250 0.174 0.000 0.491 9 F N 5.910 125.966 119.950 0.177 0.000 2.691 9 F HA 0.387 4.984 4.527 0.116 0.000 0.371 9 F C -1.799 174.156 175.800 0.258 0.000 1.159 9 F CA 0.081 58.175 58.000 0.157 0.000 1.174 9 F CB 0.403 39.455 39.000 0.086 0.000 1.419 9 F HN 0.138 8.705 8.300 0.445 0.000 0.514 10 F N 5.101 124.992 119.950 -0.099 0.000 2.639 10 F HA 0.052 4.525 4.527 -0.090 0.000 0.320 10 F C -2.255 173.599 175.800 0.089 0.000 1.128 10 F CA 0.245 58.225 58.000 -0.033 0.000 1.037 10 F CB 2.794 41.819 39.000 0.043 0.000 1.288 10 F HN -0.575 7.800 8.300 0.125 0.000 0.463 11 Y N 4.389 124.624 120.300 -0.109 0.000 2.359 11 Y HA 0.215 4.769 4.550 0.007 0.000 0.336 11 Y C -0.959 174.916 175.900 -0.042 0.000 1.098 11 Y CA 0.171 58.231 58.100 -0.066 0.000 1.272 11 Y CB 1.192 39.554 38.460 -0.162 0.000 1.112 11 Y HN 0.161 8.379 8.280 -0.103 0.000 0.481 12 S N 6.740 122.429 115.700 -0.017 0.000 2.542 12 S HA 0.163 4.628 4.470 -0.008 0.000 0.245 12 S C -0.771 173.779 174.600 -0.084 0.000 1.325 12 S CA -0.570 57.625 58.200 -0.009 0.000 1.176 12 S CB 1.350 64.603 63.200 0.088 0.000 1.045 12 S HN 0.037 8.318 8.310 -0.048 0.000 0.481 13 D N 4.100 124.431 120.400 -0.115 0.000 2.307 13 D HA -0.216 4.315 4.640 -0.181 0.000 0.234 13 D C -0.295 175.964 176.300 -0.069 0.000 1.308 13 D CA 0.463 54.392 54.000 -0.118 0.000 0.886 13 D CB 0.722 41.473 40.800 -0.081 0.000 1.202 13 D HN 0.094 8.409 8.370 -0.093 0.000 0.479 14 Q N -0.920 118.843 119.800 -0.062 0.000 2.297 14 Q HA -0.083 4.233 4.340 -0.040 0.000 0.267 14 Q C 0.550 176.533 176.000 -0.029 0.000 1.006 14 Q CA 0.636 56.414 55.803 -0.042 0.000 0.896 14 Q CB 0.277 28.993 28.738 -0.038 0.000 1.186 14 Q HN 0.217 8.446 8.270 -0.069 0.000 0.392 15 N N 3.628 122.315 118.700 -0.022 0.000 2.414 15 N HA -0.015 4.714 4.740 -0.018 0.000 0.177 15 N C 1.425 176.926 175.510 -0.016 0.000 1.062 15 N CA 1.509 54.549 53.050 -0.017 0.000 0.890 15 N CB 0.206 38.686 38.487 -0.011 0.000 1.070 15 N HN 0.492 8.859 8.380 -0.021 0.000 0.454 16 V N -0.194 119.710 119.914 -0.016 0.000 3.241 16 V HA -0.319 3.793 4.120 -0.013 0.000 0.269 16 V C -0.545 175.539 176.094 -0.016 0.000 1.151 16 V CA 1.455 63.746 62.300 -0.015 0.000 1.158 16 V CB -0.422 31.392 31.823 -0.015 0.000 0.764 16 V HN -0.390 7.790 8.190 -0.017 0.000 0.508 17 D N -4.185 116.205 120.400 -0.017 0.000 2.597 17 D HA -0.029 4.603 4.640 -0.015 0.000 0.261 17 D C 0.576 176.866 176.300 -0.017 0.000 1.023 17 D CA 1.134 55.125 54.000 -0.016 0.000 0.927 17 D CB 1.176 41.968 40.800 -0.014 0.000 1.168 17 D HN -0.131 8.162 8.370 -0.019 0.067 0.491 18 S N 1.213 116.902 115.700 -0.018 0.000 2.381 18 S HA -0.436 4.022 4.470 -0.019 0.000 0.230 18 S C 1.610 176.196 174.600 -0.023 0.000 1.052 18 S CA 2.845 61.033 58.200 -0.021 0.000 1.068 18 S CB 0.170 63.358 63.200 -0.021 0.000 0.918 18 S HN -0.579 7.719 8.310 -0.019 0.000 0.448 19 R N 0.194 120.681 120.500 -0.021 0.000 2.082 19 R HA -0.248 4.078 4.340 -0.023 0.000 0.234 19 R C 0.128 176.414 176.300 -0.025 0.000 1.136 19 R CA 2.189 58.276 56.100 -0.022 0.000 0.935 19 R CB 0.385 30.674 30.300 -0.018 0.000 0.842 19 R HN -0.914 7.352 8.270 -0.019 -0.007 0.430 20 D N -1.994 118.393 120.400 -0.022 0.000 2.382 20 D HA 0.085 4.711 4.640 -0.024 0.000 0.259 20 D C -0.726 175.557 176.300 -0.028 0.000 1.224 20 D CA -1.275 52.711 54.000 -0.023 0.000 0.894 20 D CB 0.536 41.325 40.800 -0.019 0.000 1.127 20 D HN -0.120 8.238 8.370 -0.019 0.000 0.487 21 P HA 0.007 4.395 4.420 -0.054 0.000 0.224 21 P C 0.897 178.170 177.300 -0.046 0.000 1.157 21 P CA 1.177 64.247 63.100 -0.051 0.000 0.799 21 P CB 0.894 32.557 31.700 -0.063 0.000 0.809 22 V N 0.169 120.063 119.914 -0.034 0.000 2.233 22 V HA -0.565 3.536 4.120 -0.031 0.000 0.247 22 V C 1.790 177.875 176.094 -0.015 0.000 1.050 22 V CA 5.216 67.500 62.300 -0.026 0.000 1.010 22 V CB -0.728 31.083 31.823 -0.021 0.000 0.637 22 V HN -0.681 7.471 8.190 -0.031 0.020 0.444 23 Q N -2.346 117.447 119.800 -0.011 0.000 2.291 23 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 23 Q C 2.478 178.482 176.000 0.007 0.000 0.976 23 Q CA 3.259 59.060 55.803 -0.002 0.000 0.875 23 Q CB -0.549 28.186 28.738 -0.005 0.000 0.927 23 Q HN 0.073 8.334 8.270 -0.015 0.000 0.450 24 L N -0.791 120.431 121.223 -0.002 0.000 2.209 24 L HA -0.129 4.228 4.340 0.029 0.000 0.207 24 L C 1.785 178.673 176.870 0.031 0.000 1.094 24 L CA 2.004 56.850 54.840 0.009 0.000 0.790 24 L CB -0.692 41.355 42.059 -0.020 0.000 0.932 24 L HN -0.527 7.541 8.230 -0.016 0.153 0.447 25 N N 0.589 119.286 118.700 -0.005 0.000 2.216 25 N HA -0.216 4.508 4.740 -0.026 0.000 0.183 25 N C 2.408 177.962 175.510 0.073 0.000 1.017 25 N CA 3.990 57.042 53.050 0.003 0.000 0.861 25 N CB 0.175 38.635 38.487 -0.046 0.000 0.986 25 N HN 0.336 8.489 8.380 -0.023 0.213 0.428 26 L N -0.049 121.198 121.223 0.041 0.000 2.093 26 L HA -0.290 4.071 4.340 0.034 0.000 0.208 26 L C 1.558 178.460 176.870 0.052 0.000 1.085 26 L CA 3.591 58.453 54.840 0.037 0.000 0.755 26 L CB -0.000 42.069 42.059 0.018 0.000 0.904 26 L HN 0.353 8.595 8.230 0.021 0.000 0.435 27 L N -1.003 120.262 121.223 0.069 0.000 2.068 27 L HA -0.253 4.117 4.340 0.050 0.000 0.204 27 L C 1.440 178.383 176.870 0.122 0.000 1.076 27 L CA 2.525 57.412 54.840 0.078 0.000 0.753 27 L CB -1.114 40.988 42.059 0.071 0.000 0.910 27 L HN -0.560 7.614 8.230 0.065 0.096 0.439 28 Y N 0.729 121.040 120.300 0.019 0.000 2.114 28 Y HA -0.496 4.167 4.550 0.188 0.000 0.282 28 Y C 1.979 177.877 175.900 -0.003 0.000 1.165 28 Y CA 4.100 62.211 58.100 0.019 0.000 1.148 28 Y CB -0.216 38.160 38.460 -0.141 0.000 0.972 28 Y HN 0.461 8.768 8.280 0.242 0.118 0.504 29 V N -1.378 118.573 119.914 0.063 0.000 2.261 29 V HA -0.530 3.501 4.120 -0.149 0.000 0.246 29 V C 2.021 178.069 176.094 -0.076 0.000 1.047 29 V CA 3.247 65.522 62.300 -0.041 0.000 1.015 29 V CB -1.097 30.748 31.823 0.036 0.000 0.642 29 V HN 0.181 8.483 8.190 0.186 0.000 0.446 30 Q N -0.631 119.155 119.800 -0.023 0.000 2.077 30 Q HA -0.510 3.810 4.340 -0.032 0.000 0.206 30 Q C 2.232 178.204 176.000 -0.047 0.000 0.989 30 Q CA 3.729 59.516 55.803 -0.027 0.000 0.853 30 Q CB -0.081 28.654 28.738 -0.004 0.000 0.907 30 Q HN -0.473 7.804 8.270 0.010 0.000 0.418 31 A N -0.748 122.055 122.820 -0.028 0.000 1.873 31 A HA -0.422 3.865 4.320 -0.055 0.000 0.218 31 A C 1.896 179.415 177.584 -0.109 0.000 1.193 31 A CA 3.486 55.505 52.037 -0.032 0.000 0.629 31 A CB -0.879 18.183 19.000 0.102 0.000 0.826 31 A HN 0.891 8.922 8.150 0.005 0.123 0.447 32 R N -1.798 118.635 120.500 -0.112 0.000 2.070 32 R HA -0.341 3.906 4.340 -0.155 0.000 0.233 32 R C 2.095 178.299 176.300 -0.160 0.000 1.137 32 R CA 2.638 58.640 56.100 -0.162 0.000 0.945 32 R CB -0.798 29.342 30.300 -0.267 0.000 0.845 32 R HN -0.311 7.804 8.270 -0.147 0.067 0.430 33 D N -0.845 119.480 120.400 -0.126 0.000 2.116 33 D HA -0.326 4.260 4.640 -0.090 0.000 0.193 33 D C 2.070 178.323 176.300 -0.079 0.000 0.998 33 D CA 3.925 57.871 54.000 -0.089 0.000 0.836 33 D CB -0.216 40.547 40.800 -0.062 0.000 0.951 33 D HN 0.065 8.254 8.370 -0.124 0.106 0.449 34 D N -0.742 119.609 120.400 -0.082 0.000 2.133 34 D HA -0.283 4.333 4.640 -0.040 0.000 0.195 34 D C 2.716 178.967 176.300 -0.081 0.000 0.997 34 D CA 3.535 57.494 54.000 -0.068 0.000 0.840 34 D CB -0.009 40.745 40.800 -0.077 0.000 0.947 34 D HN 0.458 8.662 8.370 -0.085 0.115 0.452 35 I N -0.654 119.828 120.570 -0.146 0.000 2.163 35 I HA -0.499 3.591 4.170 -0.133 0.000 0.240 35 I C 1.813 177.880 176.117 -0.084 0.000 1.081 35 I CA 3.497 64.701 61.300 -0.161 0.000 1.353 35 I CB 0.238 38.055 38.000 -0.305 0.000 1.054 35 I HN -0.466 7.521 8.210 -0.182 0.114 0.407 36 L N -2.547 118.626 121.223 -0.083 0.000 2.079 36 L HA -0.506 3.818 4.340 -0.026 0.000 0.210 36 L C 2.044 178.902 176.870 -0.019 0.000 1.081 36 L CA 3.161 57.975 54.840 -0.043 0.000 0.752 36 L CB -0.221 41.808 42.059 -0.049 0.000 0.896 36 L HN -0.012 8.092 8.230 -0.110 0.060 0.433 37 N N -2.336 116.349 118.700 -0.026 0.000 2.120 37 N HA -0.181 4.554 4.740 -0.008 0.000 0.188 37 N C 0.917 176.427 175.510 -0.000 0.000 1.024 37 N CA 2.111 55.154 53.050 -0.011 0.000 0.852 37 N CB 0.982 39.461 38.487 -0.013 0.000 1.003 37 N HN 0.412 8.554 8.380 -0.042 0.213 0.424 38 G N -1.629 107.171 108.800 0.001 0.000 2.303 38 G HA2 -0.312 3.711 3.960 0.021 0.000 0.260 38 G HA3 -0.312 3.660 3.960 0.020 0.000 0.260 38 G C -0.329 174.577 174.900 0.011 0.000 1.106 38 G CA 0.268 45.377 45.100 0.015 0.000 0.900 38 G HN -0.384 7.805 8.290 -0.012 0.094 0.495 39 S N -0.784 114.926 115.700 0.017 0.000 2.545 39 S HA -0.037 4.431 4.470 -0.004 0.000 0.232 39 S C -0.215 174.393 174.600 0.013 0.000 1.070 39 S CA 0.156 58.364 58.200 0.014 0.000 0.923 39 S CB 1.552 64.766 63.200 0.024 0.000 0.806 39 S HN -0.514 7.809 8.310 0.022 0.000 0.506 40 H N 4.487 123.535 119.070 -0.037 0.000 2.581 40 H HA 0.470 5.011 4.556 -0.025 0.000 0.308 40 H C -2.145 173.167 175.328 -0.027 0.000 1.040 40 H CA -2.084 53.942 56.048 -0.036 0.000 1.231 40 H CB 1.660 31.391 29.762 -0.051 0.000 1.396 40 H HN -0.182 8.167 8.280 0.114 0.000 0.467 41 P HA 0.046 4.502 4.420 0.060 0.000 0.249 41 P C -0.426 176.938 177.300 0.107 0.000 1.737 41 P CA -0.617 62.504 63.100 0.035 0.000 1.128 41 P CB -1.202 30.487 31.700 -0.017 0.000 1.942 42 V N -0.759 119.242 119.914 0.145 0.000 2.924 42 V HA 0.052 4.289 4.120 0.195 0.000 0.305 42 V C -0.222 175.976 176.094 0.173 0.000 1.073 42 V CA -0.640 61.753 62.300 0.154 0.000 1.098 42 V CB 0.630 32.483 31.823 0.049 0.000 1.000 42 V HN -0.435 7.795 8.190 0.113 0.028 0.484 43 S N 2.671 118.480 115.700 0.183 0.000 2.525 43 S HA -0.059 4.523 4.470 0.186 0.000 0.285 43 S C 1.041 175.818 174.600 0.294 0.000 1.283 43 S CA 0.492 58.816 58.200 0.206 0.000 1.072 43 S CB 0.597 63.901 63.200 0.173 0.000 0.867 43 S HN -0.029 8.386 8.310 0.174 0.000 0.492 44 F N 7.579 127.609 119.950 0.133 0.000 2.082 44 F HA -0.494 4.257 4.527 0.373 0.000 0.298 44 F C 1.329 177.325 175.800 0.326 0.000 1.091 44 F CA 4.032 62.154 58.000 0.203 0.000 1.230 44 F CB 0.057 39.038 39.000 -0.032 0.000 0.983 44 F HN 0.604 9.132 8.300 0.379 0.000 0.485 45 D N -3.253 117.354 120.400 0.344 0.000 2.104 45 D HA -0.341 4.441 4.640 0.237 0.000 0.194 45 D C 2.391 178.811 176.300 0.200 0.000 0.994 45 D CA 4.155 58.297 54.000 0.237 0.000 0.830 45 D CB -0.389 40.526 40.800 0.193 0.000 0.959 45 D HN 0.387 8.973 8.370 0.352 -0.005 0.452 46 K N -0.683 119.852 120.400 0.225 0.000 1.969 46 K HA -0.309 4.129 4.320 0.197 0.000 0.216 46 K C 2.178 179.019 176.600 0.401 0.000 1.048 46 K CA 2.699 59.149 56.287 0.272 0.000 0.948 46 K CB -0.553 32.124 32.500 0.296 0.000 0.726 46 K HN -0.333 7.968 8.250 0.229 0.086 0.442 47 A N -0.745 122.263 122.820 0.314 0.000 1.940 47 A HA -0.339 4.022 4.320 0.068 0.000 0.221 47 A C 1.949 179.599 177.584 0.111 0.000 1.190 47 A CA 3.048 55.177 52.037 0.154 0.000 0.647 47 A CB -1.176 17.846 19.000 0.037 0.000 0.821 47 A HN -0.191 8.112 8.150 0.254 0.000 0.457 48 C N -2.109 117.215 119.300 0.040 0.000 2.393 48 C HA -0.544 3.789 4.460 -0.211 0.000 0.276 48 C C 1.751 176.809 174.990 0.113 0.000 1.215 48 C CA 5.095 64.103 59.018 -0.018 0.000 1.743 48 C CB -0.653 27.114 27.740 0.045 0.000 2.044 48 C HN 0.210 8.315 8.230 0.110 0.191 0.464 49 E N -0.077 120.217 120.200 0.156 0.000 2.035 49 E HA -0.431 3.975 4.350 0.094 0.000 0.204 49 E C 2.216 178.976 176.600 0.267 0.000 1.025 49 E CA 3.522 60.013 56.400 0.151 0.000 0.835 49 E CB -0.327 29.421 29.700 0.081 0.000 0.764 49 E HN -0.140 8.236 8.360 0.164 0.082 0.457 50 F N -1.406 118.588 119.950 0.073 0.000 2.063 50 F HA -0.569 3.857 4.527 -0.168 0.000 0.297 50 F C 2.187 178.182 175.800 0.325 0.000 1.099 50 F CA 4.082 62.082 58.000 -0.000 0.000 1.220 50 F CB -0.819 38.032 39.000 -0.249 0.000 0.972 50 F HN -0.677 7.781 8.300 0.264 0.000 0.487 51 A N -1.207 121.845 122.820 0.386 0.000 1.841 51 A HA -0.366 4.219 4.320 0.442 0.000 0.216 51 A C 2.103 179.955 177.584 0.446 0.000 1.199 51 A CA 3.007 55.280 52.037 0.394 0.000 0.621 51 A CB -0.938 18.201 19.000 0.231 0.000 0.835 51 A HN -0.072 8.253 8.150 0.292 0.000 0.445 52 G N -1.670 107.321 108.800 0.318 0.000 2.513 52 G HA2 -0.362 3.804 3.960 0.343 0.000 0.219 52 G HA3 -0.362 3.692 3.960 0.155 0.000 0.219 52 G C 1.576 176.652 174.900 0.294 0.000 1.160 52 G CA 2.153 47.419 45.100 0.277 0.000 0.767 52 G HN 0.053 8.487 8.290 0.240 0.000 0.571 53 Y N 2.180 122.661 120.300 0.302 0.000 2.163 53 Y HA -0.359 4.313 4.550 0.204 0.000 0.288 53 Y C 2.027 178.127 175.900 0.333 0.000 1.136 53 Y CA 3.027 61.306 58.100 0.298 0.000 1.147 53 Y CB -0.442 38.245 38.460 0.378 0.000 0.987 53 Y HN 0.478 8.849 8.280 0.448 0.178 0.509 54 Q N 1.124 121.279 119.800 0.592 0.000 2.082 54 Q HA -0.442 4.095 4.340 0.329 0.000 0.211 54 Q C 2.699 178.934 176.000 0.391 0.000 1.002 54 Q CA 3.456 59.495 55.803 0.394 0.000 0.868 54 Q CB -0.198 28.667 28.738 0.211 0.000 0.931 54 Q HN 0.828 9.322 8.270 0.689 0.190 0.414 55 C N -1.356 118.272 119.300 0.546 0.000 2.413 55 C HA -0.446 4.375 4.460 0.602 0.000 0.276 55 C C 1.583 176.794 174.990 0.368 0.000 1.236 55 C CA 4.184 63.525 59.018 0.539 0.000 1.735 55 C CB -0.746 27.333 27.740 0.564 0.000 2.031 55 C HN -0.044 8.553 8.230 0.612 0.000 0.474 56 Q N 1.088 121.072 119.800 0.307 0.000 2.002 56 Q HA -0.320 4.138 4.340 0.196 0.000 0.204 56 Q C 2.872 178.961 176.000 0.149 0.000 0.988 56 Q CA 3.114 59.045 55.803 0.213 0.000 0.843 56 Q CB -0.242 28.585 28.738 0.148 0.000 0.908 56 Q HN -0.695 7.715 8.270 0.358 0.075 0.420 57 I N -2.106 118.545 120.570 0.135 0.000 2.423 57 I HA -0.460 3.700 4.170 -0.017 0.000 0.254 57 I C 1.522 177.601 176.117 -0.063 0.000 1.151 57 I CA 3.093 64.390 61.300 -0.004 0.000 1.421 57 I CB -0.260 37.669 38.000 -0.118 0.000 1.079 57 I HN 0.595 8.818 8.210 0.220 0.120 0.431 58 Q N -1.610 118.164 119.800 -0.044 0.000 1.967 58 Q HA -0.263 3.936 4.340 -0.236 0.000 0.202 58 Q C 1.762 177.536 176.000 -0.378 0.000 0.985 58 Q CA 2.912 58.548 55.803 -0.277 0.000 0.839 58 Q CB 0.646 29.145 28.738 -0.397 0.000 0.906 58 Q HN -0.025 8.056 8.270 0.073 0.233 0.423 59 F N -3.460 116.537 119.950 0.078 0.000 2.390 59 F HA 0.010 4.567 4.527 0.051 0.000 0.281 59 F C 0.660 176.480 175.800 0.033 0.000 1.016 59 F CA 1.380 59.407 58.000 0.046 0.000 1.286 59 F CB 1.459 40.471 39.000 0.021 0.000 1.134 59 F HN 0.069 8.447 8.300 0.131 0.000 0.597 60 G N -2.881 106.062 108.800 0.239 0.000 2.334 60 G HA2 -0.156 4.191 3.960 0.113 0.000 0.566 60 G HA3 -0.156 3.893 3.960 0.148 0.000 0.566 60 G C -2.770 172.214 174.900 0.140 0.000 1.413 60 G CA -0.429 44.761 45.100 0.151 0.000 0.993 60 G HN -0.901 7.558 8.290 0.281 0.000 0.642 61 P HA 0.017 4.577 4.420 0.233 0.000 0.245 61 P C -0.793 176.601 177.300 0.157 0.000 1.212 61 P CA 0.559 63.741 63.100 0.137 0.000 0.774 61 P CB 0.408 32.114 31.700 0.010 0.000 0.999 62 H N 0.257 119.357 119.070 0.050 0.000 3.319 62 H HA 0.030 4.605 4.556 0.033 0.000 0.213 62 H C -1.717 173.630 175.328 0.032 0.000 1.782 62 H CA -0.608 55.462 56.048 0.036 0.000 1.339 62 H CB -2.050 27.728 29.762 0.027 0.000 1.651 62 H HN 0.004 8.338 8.280 0.232 0.085 0.622 63 N N -1.302 117.349 118.700 -0.080 0.000 3.533 63 N HA -0.021 4.583 4.740 -0.227 0.000 0.229 63 N C -2.422 173.099 175.510 0.018 0.000 1.418 63 N CA 0.561 53.545 53.050 -0.111 0.000 0.880 63 N CB 1.792 40.221 38.487 -0.096 0.000 1.415 63 N HN -0.354 7.965 8.380 0.036 0.083 0.491 64 E N -1.552 118.648 120.200 0.000 0.000 2.321 64 E HA -0.035 4.374 4.350 0.098 0.000 0.256 64 E C -0.518 176.076 176.600 -0.010 0.000 1.101 64 E CA 0.869 57.289 56.400 0.034 0.000 1.790 64 E CB 0.880 30.594 29.700 0.022 0.000 3.331 64 E HN 0.136 8.463 8.360 -0.055 0.000 1.027 65 Q N -0.703 119.071 119.800 -0.043 0.000 2.119 65 Q HA -0.194 4.122 4.340 -0.041 0.000 0.201 65 Q C 1.529 177.467 176.000 -0.103 0.000 0.972 65 Q CA 2.366 58.134 55.803 -0.060 0.000 0.847 65 Q CB 0.049 28.752 28.738 -0.058 0.000 0.903 65 Q HN -0.055 8.184 8.270 -0.052 0.000 0.433 66 K N -1.838 118.484 120.400 -0.130 0.000 2.029 66 K HA -0.103 4.101 4.320 -0.193 0.000 0.205 66 K C -0.290 176.148 176.600 -0.269 0.000 1.042 66 K CA 0.699 56.864 56.287 -0.203 0.000 0.949 66 K CB 0.151 32.517 32.500 -0.223 0.000 0.740 66 K HN -0.275 7.905 8.250 -0.117 0.000 0.442 67 H N 1.157 120.039 119.070 -0.313 0.000 3.191 67 H HA -0.158 4.079 4.556 -0.532 0.000 0.261 67 H C -1.175 174.065 175.328 -0.146 0.000 1.013 67 H CA 0.928 56.780 56.048 -0.327 0.000 1.457 67 H CB -0.738 28.865 29.762 -0.266 0.000 1.535 67 H HN -0.125 8.109 8.280 -0.076 0.000 0.518 68 K N 6.117 126.244 120.400 -0.454 0.000 2.267 68 K HA 0.386 4.424 4.320 -0.470 0.000 0.246 68 K C -1.185 175.201 176.600 -0.356 0.000 0.954 68 K CA -3.877 52.161 56.287 -0.415 0.000 0.824 68 K CB 2.344 34.691 32.500 -0.255 0.000 1.167 68 K HN -0.324 7.722 8.250 -0.340 0.000 0.431 69 P HA -0.017 4.351 4.420 -0.087 0.000 0.233 69 P C -0.725 176.472 177.300 -0.172 0.000 1.167 69 P CA 1.128 64.057 63.100 -0.284 0.000 0.770 69 P CB 0.701 32.089 31.700 -0.521 0.000 0.837 70 G N -1.731 106.962 108.800 -0.178 0.000 2.447 70 G HA2 -0.164 3.729 3.960 -0.113 0.000 0.211 70 G HA3 -0.164 3.729 3.960 -0.113 0.000 0.211 70 G C 0.177 175.044 174.900 -0.055 0.000 1.184 70 G CA 0.016 45.050 45.100 -0.110 0.000 0.813 70 G HN -0.213 7.889 8.290 -0.234 0.048 0.540 71 F N -0.062 119.791 119.950 -0.161 0.000 2.214 71 F HA -0.296 4.168 4.527 -0.106 0.000 0.302 71 F C -0.109 175.614 175.800 -0.129 0.000 1.063 71 F CA 0.975 58.898 58.000 -0.128 0.000 1.319 71 F CB 0.152 39.070 39.000 -0.137 0.000 1.046 71 F HN -0.366 7.994 8.300 0.100 0.000 0.505 72 L N -1.571 119.583 121.223 -0.115 0.000 2.482 72 L HA -0.156 3.915 4.340 -0.450 0.000 0.273 72 L C 0.325 176.918 176.870 -0.461 0.000 1.228 72 L CA 0.387 55.015 54.840 -0.353 0.000 0.827 72 L CB 0.418 42.333 42.059 -0.241 0.000 1.099 72 L HN -0.637 7.594 8.230 0.053 0.031 0.494 73 E N 1.808 121.627 120.200 -0.635 0.000 2.490 73 E HA 0.211 4.406 4.350 -0.258 0.000 0.232 73 E C 0.520 176.997 176.600 -0.205 0.000 1.091 73 E CA -1.330 54.862 56.400 -0.347 0.000 1.050 73 E CB -1.185 28.387 29.700 -0.213 0.000 1.342 73 E HN 0.396 8.127 8.360 -1.049 0.000 0.454 74 L N -0.370 120.763 121.223 -0.150 0.000 2.263 74 L HA -0.346 4.022 4.340 0.047 0.000 0.216 74 L C 1.223 178.132 176.870 0.066 0.000 1.111 74 L CA 3.882 58.717 54.840 -0.009 0.000 0.773 74 L CB -1.179 40.875 42.059 -0.008 0.000 0.906 74 L HN -0.434 7.693 8.230 -0.171 0.000 0.439 75 K N -3.058 117.365 120.400 0.039 0.000 2.155 75 K HA -0.288 4.075 4.320 0.072 0.000 0.203 75 K C 0.359 177.013 176.600 0.090 0.000 1.052 75 K CA 1.975 58.297 56.287 0.059 0.000 0.948 75 K CB -0.642 31.876 32.500 0.029 0.000 0.728 75 K HN -0.035 8.173 8.250 -0.010 0.035 0.448 76 D N -2.925 117.554 120.400 0.132 0.000 2.463 76 D HA 0.070 4.782 4.640 0.119 0.000 0.224 76 D C -1.195 175.334 176.300 0.382 0.000 1.174 76 D CA -0.642 53.472 54.000 0.191 0.000 0.829 76 D CB -0.004 40.899 40.800 0.172 0.000 0.993 76 D HN 0.055 8.352 8.370 0.103 0.135 0.497 77 F N -3.673 116.265 119.950 -0.019 0.000 2.570 77 F HA -0.010 4.512 4.527 -0.009 0.000 0.290 77 F C -1.416 174.343 175.800 -0.068 0.000 0.910 77 F CA 0.423 58.409 58.000 -0.024 0.000 1.119 77 F CB 3.238 42.233 39.000 -0.008 0.000 0.922 77 F HN -0.822 7.452 8.300 0.283 0.197 0.703 78 L N -2.937 118.344 121.223 0.097 0.000 2.334 78 L HA 0.369 4.645 4.340 -0.107 0.000 0.270 78 L C -2.518 174.382 176.870 0.050 0.000 1.018 78 L CA -2.467 52.347 54.840 -0.044 0.000 0.811 78 L CB 1.195 43.097 42.059 -0.261 0.000 1.271 78 L HN -0.036 8.142 8.230 0.141 0.136 0.443 79 P HA 0.182 4.644 4.420 0.070 0.000 0.274 79 P C 0.442 177.836 177.300 0.157 0.000 1.246 79 P CA -1.414 61.749 63.100 0.104 0.000 0.795 79 P CB 0.981 32.739 31.700 0.096 0.000 1.006 80 K N 2.582 123.048 120.400 0.110 0.000 2.052 80 K HA -0.566 3.817 4.320 0.105 0.000 0.215 80 K C 1.958 178.640 176.600 0.137 0.000 1.053 80 K CA 4.910 61.261 56.287 0.105 0.000 0.934 80 K CB -0.309 32.231 32.500 0.067 0.000 0.717 80 K HN 0.626 8.924 8.250 0.080 0.000 0.450 81 E N -2.434 117.843 120.200 0.129 0.000 2.236 81 E HA -0.344 4.049 4.350 0.072 0.000 0.205 81 E C 2.485 179.192 176.600 0.179 0.000 1.028 81 E CA 3.284 59.756 56.400 0.120 0.000 0.827 81 E CB -0.454 29.313 29.700 0.111 0.000 0.735 81 E HN 0.319 8.744 8.360 0.109 0.000 0.470 82 Y N -1.617 118.787 120.300 0.174 0.000 2.301 82 Y HA -0.109 4.735 4.550 0.489 0.000 0.295 82 Y C 1.741 177.748 175.900 0.178 0.000 1.126 82 Y CA 3.052 61.309 58.100 0.262 0.000 1.154 82 Y CB 1.213 39.754 38.460 0.134 0.000 1.075 82 Y HN 0.049 8.381 8.280 0.363 0.166 0.534 83 I N -0.184 120.574 120.570 0.313 0.000 2.113 83 I HA -0.700 3.587 4.170 0.195 0.000 0.242 83 I C 1.544 177.756 176.117 0.160 0.000 1.057 83 I CA 4.413 65.831 61.300 0.195 0.000 1.314 83 I CB -0.336 37.740 38.000 0.127 0.000 1.022 83 I HN 0.308 8.514 8.210 0.285 0.174 0.408 84 K N -1.903 118.574 120.400 0.129 0.000 2.001 84 K HA -0.318 4.042 4.320 0.066 0.000 0.214 84 K C 2.033 178.685 176.600 0.088 0.000 1.050 84 K CA 2.682 59.018 56.287 0.082 0.000 0.934 84 K CB -0.054 32.476 32.500 0.050 0.000 0.718 84 K HN -0.229 8.110 8.250 0.130 -0.011 0.443 85 Q N -3.405 116.457 119.800 0.104 0.000 2.135 85 Q HA -0.181 4.172 4.340 0.021 0.000 0.204 85 Q C -0.282 175.826 176.000 0.181 0.000 0.981 85 Q CA 1.562 57.422 55.803 0.094 0.000 0.856 85 Q CB 0.585 29.344 28.738 0.034 0.000 0.902 85 Q HN -0.298 8.039 8.270 0.111 0.000 0.425 86 K N -2.457 118.094 120.400 0.252 0.000 3.939 86 K HA -0.314 4.155 4.320 0.228 -0.013 0.281 86 K C -0.890 175.870 176.600 0.266 0.000 0.981 86 K CA 0.448 56.868 56.287 0.221 0.000 0.833 86 K CB -1.492 31.080 32.500 0.121 0.000 1.501 86 K HN 0.381 8.578 8.250 0.288 0.225 0.445 87 G N 0.631 109.686 108.800 0.426 0.000 2.977 87 G HA2 0.158 4.337 3.960 0.364 0.000 0.306 87 G HA3 0.158 4.486 3.960 0.613 0.000 0.306 87 G C -0.805 174.226 174.900 0.217 0.000 0.885 87 G CA -0.631 44.719 45.100 0.417 0.000 1.649 87 G HN 0.304 8.952 8.290 0.596 0.000 0.514 88 E N 6.079 126.364 120.200 0.141 0.000 2.057 88 E HA -0.202 4.180 4.350 0.055 0.000 0.191 88 E C 1.202 177.846 176.600 0.073 0.000 0.959 88 E CA 1.907 58.346 56.400 0.065 0.000 0.828 88 E CB 0.699 30.402 29.700 0.006 0.000 0.800 88 E HN -0.611 7.832 8.360 0.139 0.000 0.460 89 R N -1.748 118.791 120.500 0.065 0.000 2.226 89 R HA -0.315 4.045 4.340 0.034 0.000 0.246 89 R C 2.093 178.489 176.300 0.161 0.000 1.161 89 R CA 2.874 59.025 56.100 0.085 0.000 0.997 89 R CB -0.750 29.596 30.300 0.075 0.000 0.870 89 R HN 0.432 8.736 8.270 0.057 0.000 0.465 90 K N -1.186 119.316 120.400 0.169 0.000 2.031 90 K HA -0.189 4.238 4.320 0.179 0.000 0.205 90 K C 2.081 178.783 176.600 0.170 0.000 1.049 90 K CA 3.049 59.446 56.287 0.183 0.000 0.939 90 K CB -0.398 32.237 32.500 0.225 0.000 0.717 90 K HN -0.106 8.207 8.250 0.170 0.039 0.438 91 I N 0.434 121.097 120.570 0.155 0.000 2.053 91 I HA -0.535 3.716 4.170 0.134 0.000 0.236 91 I C 2.266 178.538 176.117 0.259 0.000 1.038 91 I CA 3.994 65.398 61.300 0.172 0.000 1.304 91 I CB -0.000 38.092 38.000 0.153 0.000 1.023 91 I HN -0.292 7.914 8.210 0.134 0.084 0.395 92 F N -1.075 118.915 119.950 0.067 0.000 2.063 92 F HA -0.562 4.015 4.527 0.083 0.000 0.297 92 F C 1.855 177.714 175.800 0.099 0.000 1.099 92 F CA 3.594 61.634 58.000 0.066 0.000 1.220 92 F CB -0.589 38.415 39.000 0.008 0.000 0.972 92 F HN -0.825 7.694 8.300 0.365 0.000 0.487 93 M N -1.626 118.102 119.600 0.214 0.000 2.103 93 M HA -0.642 3.879 4.480 0.068 0.000 0.255 93 M C 1.693 178.018 176.300 0.043 0.000 1.074 93 M CA 4.083 59.444 55.300 0.102 0.000 1.090 93 M CB -0.197 32.474 32.600 0.119 0.000 1.325 93 M HN -0.644 7.821 8.290 0.275 -0.010 0.403 94 A N -2.119 120.738 122.820 0.062 0.000 1.865 94 A HA -0.402 3.901 4.320 -0.028 0.000 0.217 94 A C 1.820 179.346 177.584 -0.095 0.000 1.191 94 A CA 3.191 55.219 52.037 -0.015 0.000 0.623 94 A CB -1.577 17.427 19.000 0.007 0.000 0.826 94 A HN 0.123 8.246 8.150 0.110 0.093 0.444 95 H N 0.053 119.051 119.070 -0.119 0.000 2.321 95 H HA -0.456 3.977 4.556 -0.205 0.000 0.295 95 H C 2.200 177.417 175.328 -0.185 0.000 1.102 95 H CA 4.320 60.277 56.048 -0.153 0.000 1.266 95 H CB 0.049 29.782 29.762 -0.048 0.000 1.363 95 H HN -0.513 7.803 8.280 0.163 0.063 0.492 96 K N -2.261 118.088 120.400 -0.084 0.000 2.074 96 K HA -0.404 3.852 4.320 -0.106 0.000 0.209 96 K C 2.357 178.886 176.600 -0.118 0.000 1.048 96 K CA 3.330 59.551 56.287 -0.110 0.000 0.926 96 K CB -0.210 32.231 32.500 -0.097 0.000 0.713 96 K HN 0.018 8.156 8.250 -0.069 0.071 0.444 97 N N -1.616 117.013 118.700 -0.119 0.000 2.106 97 N HA -0.189 4.509 4.740 -0.071 0.000 0.188 97 N C 2.126 177.541 175.510 -0.158 0.000 1.029 97 N CA 2.338 55.324 53.050 -0.107 0.000 0.848 97 N CB -0.024 38.413 38.487 -0.084 0.000 1.007 97 N HN -0.323 7.881 8.380 -0.107 0.111 0.423 98 C N -1.822 117.304 119.300 -0.290 0.000 2.388 98 C HA -0.505 3.815 4.460 -0.233 0.000 0.277 98 C C 1.037 175.883 174.990 -0.241 0.000 1.210 98 C CA 3.222 62.033 59.018 -0.345 0.000 1.743 98 C CB 0.283 27.647 27.740 -0.627 0.000 2.047 98 C HN -0.002 7.959 8.230 -0.346 0.061 0.458 99 G N -0.307 108.310 108.800 -0.304 0.000 3.031 99 G HA2 -0.453 3.411 3.960 -0.161 0.000 0.289 99 G HA3 -0.453 3.435 3.960 -0.121 0.000 0.289 99 G C -1.229 173.561 174.900 -0.185 0.000 1.393 99 G CA 1.032 46.017 45.100 -0.192 0.000 1.010 99 G HN 0.419 8.356 8.290 -0.406 0.110 0.579 100 N N 3.556 122.195 118.700 -0.101 0.000 2.622 100 N HA 0.212 4.912 4.740 -0.066 0.000 0.304 100 N C -1.165 174.326 175.510 -0.032 0.000 1.844 100 N CA -0.561 52.458 53.050 -0.053 0.000 0.886 100 N CB 0.740 39.221 38.487 -0.011 0.000 1.366 100 N HN -0.009 8.325 8.380 -0.077 0.000 0.491 101 M N 1.123 120.701 119.600 -0.037 0.000 2.240 101 M HA -0.011 4.471 4.480 0.003 0.000 0.333 101 M C -1.064 175.246 176.300 0.016 0.000 1.110 101 M CA 0.088 55.393 55.300 0.008 0.000 1.173 101 M CB 1.522 34.159 32.600 0.062 0.000 1.458 101 M HN -0.487 7.757 8.290 -0.078 0.000 0.458 102 S N 2.733 118.440 115.700 0.012 0.000 2.568 102 S HA -0.023 4.444 4.470 -0.006 0.000 0.282 102 S C 0.598 175.198 174.600 -0.001 0.000 1.338 102 S CA 0.502 58.701 58.200 -0.002 0.000 1.045 102 S CB 0.753 63.944 63.200 -0.014 0.000 0.873 102 S HN 0.070 8.386 8.310 0.010 0.000 0.516 103 E N 1.927 122.115 120.200 -0.020 0.000 2.153 103 E HA -0.286 4.180 4.350 -0.014 -0.125 0.194 103 E C 1.927 178.469 176.600 -0.096 0.000 0.988 103 E CA 3.507 59.880 56.400 -0.046 0.000 0.811 103 E CB -0.144 29.519 29.700 -0.062 0.000 0.746 103 E HN 0.648 8.994 8.360 -0.023 0.000 0.466 104 I N -0.903 119.616 120.570 -0.084 0.000 2.339 104 I HA -0.203 3.878 4.170 -0.150 0.000 0.245 104 I C 1.857 177.926 176.117 -0.080 0.000 1.096 104 I CA 2.942 64.181 61.300 -0.102 0.000 1.408 104 I CB -0.696 37.256 38.000 -0.080 0.000 1.092 104 I HN -0.288 7.874 8.210 -0.062 0.011 0.423 105 E N 0.911 121.082 120.200 -0.047 0.000 2.209 105 E HA -0.306 4.021 4.350 -0.039 0.000 0.196 105 E C 1.724 178.300 176.600 -0.041 0.000 0.993 105 E CA 3.346 59.726 56.400 -0.033 0.000 0.819 105 E CB -0.620 29.074 29.700 -0.011 0.000 0.745 105 E HN 0.435 8.772 8.360 -0.038 0.000 0.477 106 A N -1.252 121.550 122.820 -0.030 0.000 1.903 106 A HA -0.085 4.165 4.320 -0.117 0.000 0.213 106 A C 1.637 179.142 177.584 -0.131 0.000 1.185 106 A CA 2.686 54.689 52.037 -0.056 0.000 0.628 106 A CB -0.259 18.844 19.000 0.171 0.000 0.830 106 A HN -0.103 7.910 8.150 -0.022 0.123 0.446 107 K N -0.416 119.901 120.400 -0.137 0.000 2.097 107 K HA -0.283 3.940 4.320 -0.162 0.000 0.206 107 K C 2.200 178.796 176.600 -0.006 0.000 1.049 107 K CA 2.998 59.176 56.287 -0.181 0.000 0.933 107 K CB 0.041 32.284 32.500 -0.427 0.000 0.717 107 K HN -0.709 7.362 8.250 -0.148 0.090 0.442 108 V N -0.387 119.497 119.914 -0.050 0.000 2.220 108 V HA -0.544 3.571 4.120 -0.008 0.000 0.246 108 V C 1.614 177.693 176.094 -0.024 0.000 1.049 108 V CA 4.549 66.833 62.300 -0.026 0.000 1.003 108 V CB -0.187 31.611 31.823 -0.041 0.000 0.634 108 V HN 0.480 8.515 8.190 -0.079 0.107 0.444 109 R N -1.745 118.704 120.500 -0.086 0.000 2.117 109 R HA -0.448 3.834 4.340 -0.097 0.000 0.243 109 R C 2.309 178.497 176.300 -0.186 0.000 1.143 109 R CA 3.438 59.449 56.100 -0.149 0.000 0.968 109 R CB -0.525 29.632 30.300 -0.238 0.000 0.863 109 R HN -0.738 7.472 8.270 -0.101 0.000 0.444 110 Y N 1.246 121.365 120.300 -0.302 0.000 2.053 110 Y HA -0.460 3.780 4.550 -0.517 0.000 0.277 110 Y C 2.033 177.892 175.900 -0.068 0.000 1.159 110 Y CA 4.475 62.425 58.100 -0.250 0.000 1.125 110 Y CB -0.177 38.308 38.460 0.041 0.000 0.969 110 Y HN -0.096 8.072 8.280 -0.014 0.103 0.492 111 V N -1.315 118.740 119.914 0.236 0.000 2.252 111 V HA -0.597 3.651 4.120 0.213 0.000 0.249 111 V C 2.187 178.316 176.094 0.057 0.000 1.056 111 V CA 4.168 66.563 62.300 0.159 0.000 1.022 111 V CB -0.720 31.178 31.823 0.124 0.000 0.641 111 V HN -0.292 8.056 8.190 0.263 0.000 0.445 112 K N -1.400 119.006 120.400 0.011 0.000 2.044 112 K HA -0.389 3.926 4.320 -0.009 0.000 0.210 112 K C 2.505 179.101 176.600 -0.007 0.000 1.049 112 K CA 3.204 59.485 56.287 -0.009 0.000 0.927 112 K CB -0.414 32.074 32.500 -0.019 0.000 0.713 112 K HN -0.653 7.602 8.250 0.008 0.000 0.443 113 L N -1.767 119.409 121.223 -0.079 0.000 1.971 113 L HA -0.380 3.927 4.340 -0.055 0.000 0.215 113 L C 2.334 179.251 176.870 0.078 0.000 1.072 113 L CA 3.316 58.093 54.840 -0.105 0.000 0.758 113 L CB -0.265 41.510 42.059 -0.473 0.000 0.889 113 L HN 0.340 8.297 8.230 -0.139 0.190 0.433 114 A N -2.341 120.576 122.820 0.162 0.000 2.076 114 A HA -0.353 4.088 4.320 0.201 0.000 0.220 114 A C 1.607 179.194 177.584 0.005 0.000 1.160 114 A CA 2.733 54.864 52.037 0.156 0.000 0.653 114 A CB -0.745 18.346 19.000 0.153 0.000 0.801 114 A HN 0.401 8.610 8.150 0.099 0.000 0.455 115 R N -6.466 114.048 120.500 0.023 0.000 2.317 115 R HA -0.015 4.315 4.340 -0.017 0.000 0.208 115 R C 0.376 176.702 176.300 0.042 0.000 0.914 115 R CA 1.055 57.159 56.100 0.006 0.000 1.060 115 R CB 0.132 30.428 30.300 -0.005 0.000 1.015 115 R HN -0.111 8.067 8.270 0.036 0.113 0.498 116 S N -1.615 114.127 115.700 0.069 0.000 2.468 116 S HA 0.024 4.615 4.470 0.202 0.000 0.226 116 S C 1.228 175.891 174.600 0.104 0.000 1.051 116 S CA 1.369 59.647 58.200 0.130 0.000 0.943 116 S CB 0.651 63.925 63.200 0.122 0.000 0.810 116 S HN -0.092 8.028 8.310 0.059 0.226 0.509 117 L N 0.963 122.222 121.223 0.059 0.000 1.970 117 L HA -0.198 4.215 4.340 0.121 0.000 0.212 117 L C 0.283 177.209 176.870 0.093 0.000 1.071 117 L CA 1.703 56.582 54.840 0.064 0.000 0.751 117 L CB -0.194 41.870 42.059 0.008 0.000 0.889 117 L HN -0.529 7.731 8.230 0.050 0.000 0.432 118 K N -0.644 119.677 120.400 -0.130 0.000 2.237 118 K HA -0.209 4.332 4.320 0.368 0.000 0.283 118 K C -0.443 176.238 176.600 0.136 0.000 1.080 118 K CA 0.449 56.752 56.287 0.025 0.000 0.965 118 K CB -0.612 31.792 32.500 -0.161 0.000 1.098 118 K HN -0.524 7.561 8.250 -0.276 0.000 0.434 119 T N 5.715 120.373 114.554 0.174 0.000 2.929 119 T HA 0.125 4.601 4.350 0.210 0.000 0.284 119 T C -0.570 174.224 174.700 0.157 0.000 1.014 119 T CA -0.828 61.380 62.100 0.178 0.000 1.051 119 T CB 1.270 70.231 68.868 0.155 0.000 1.028 119 T HN -0.304 8.055 8.240 0.198 0.000 0.485 120 Y N 3.011 123.362 120.300 0.084 0.000 2.342 120 Y HA 0.137 4.724 4.550 0.062 0.000 0.334 120 Y C 0.312 176.247 175.900 0.059 0.000 1.067 120 Y CA -0.078 58.060 58.100 0.065 0.000 1.128 120 Y CB 0.856 39.349 38.460 0.054 0.000 1.200 120 Y HN 0.239 8.723 8.280 0.341 0.000 0.464 121 G N 0.000 108.870 108.800 0.117 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 4.011 3.960 0.086 0.000 0.244 121 G CA 0.000 45.164 45.100 0.107 0.000 0.502 121 G HN 0.000 8.247 8.290 -0.072 0.000 0.925