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 1s6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISEFQLKGTT YGVcSKAFKF LGTPADTGHG TVVLELQYTG TDGPcKVPIS DATA SEQUENCE SVASLNDLTP VGRLVTVNPF VSVATANAKV LIELEPPFGD SYIVVGRGEQ DATA SEQUENCE QINHHWHKSG SSIGK 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 I HA 0.000 4.189 4.170 0.032 0.000 0.288 1 I C 0.000 176.127 176.117 0.016 0.000 1.063 1 I CA 0.000 61.312 61.300 0.020 0.000 1.566 1 I CB 0.000 38.017 38.000 0.027 0.000 1.214 2 S N 2.302 118.019 115.700 0.029 0.000 2.548 2 S HA 0.278 4.763 4.470 0.026 0.000 0.276 2 S C -1.745 172.885 174.600 0.049 0.000 1.129 2 S CA -0.909 57.313 58.200 0.036 0.000 0.931 2 S CB 0.858 64.084 63.200 0.043 0.000 1.068 2 S HN 0.094 8.425 8.310 0.035 0.000 0.480 3 E N 6.221 126.453 120.200 0.054 0.000 2.378 3 E HA 0.274 4.680 4.350 0.094 0.000 0.265 3 E C -0.995 175.678 176.600 0.122 0.000 0.932 3 E CA -1.765 54.682 56.400 0.079 0.000 0.795 3 E CB 1.406 31.135 29.700 0.048 0.000 1.296 3 E HN 0.028 8.410 8.360 0.037 0.000 0.438 4 F N 2.485 122.438 119.950 0.006 0.000 2.123 4 F HA -0.075 4.455 4.527 0.005 0.000 0.289 4 F C 0.550 176.352 175.800 0.004 0.000 1.099 4 F CA 3.795 61.798 58.000 0.004 0.000 1.234 4 F CB 0.634 39.635 39.000 0.002 0.000 1.034 4 F HN 0.263 8.710 8.300 0.245 0.000 0.479 5 Q N -0.295 119.343 119.800 -0.270 0.000 2.234 5 Q HA -0.244 3.686 4.340 -0.683 0.000 0.206 5 Q C 2.066 177.897 176.000 -0.283 0.000 0.980 5 Q CA 2.843 58.426 55.803 -0.367 0.000 0.869 5 Q CB -1.510 27.168 28.738 -0.101 0.000 0.912 5 Q HN 0.460 8.754 8.270 0.040 0.000 0.436 6 L N -0.486 120.634 121.223 -0.172 0.000 2.072 6 L HA -0.160 4.123 4.340 -0.094 0.000 0.205 6 L C 1.178 177.969 176.870 -0.132 0.000 1.079 6 L CA 2.545 57.317 54.840 -0.113 0.000 0.752 6 L CB -0.722 41.302 42.059 -0.059 0.000 0.906 6 L HN -0.193 7.937 8.230 -0.124 0.025 0.436 7 K N -2.384 117.915 120.400 -0.168 0.000 2.025 7 K HA -0.183 4.087 4.320 -0.083 0.000 0.207 7 K C 0.876 177.338 176.600 -0.230 0.000 1.049 7 K CA 0.218 56.416 56.287 -0.148 0.000 0.933 7 K CB 0.029 32.478 32.500 -0.085 0.000 0.714 7 K HN -0.456 7.682 8.250 -0.187 0.000 0.438 8 G N 0.818 109.316 108.800 -0.503 0.000 2.438 8 G HA2 -0.296 3.073 3.960 -0.985 0.000 0.191 8 G HA3 -0.296 3.553 3.960 -0.394 -0.125 0.191 8 G C -0.994 173.736 174.900 -0.282 0.000 0.240 8 G CA 0.119 44.890 45.100 -0.548 0.000 1.036 8 G HN 0.093 7.861 8.290 -0.692 0.107 0.458 9 T N 1.577 116.007 114.554 -0.207 0.000 4.729 9 T HA -0.216 4.113 4.350 -0.035 0.000 0.219 9 T C 0.871 175.513 174.700 -0.097 0.000 0.849 9 T CA 0.369 62.438 62.100 -0.052 0.000 0.968 9 T CB -1.175 67.740 68.868 0.078 0.000 1.436 9 T HN 0.146 8.212 8.240 -0.289 0.000 1.056 10 T N -0.120 114.317 114.554 -0.194 0.000 3.035 10 T HA -0.253 3.943 4.350 -0.256 0.000 0.268 10 T C -0.237 174.261 174.700 -0.337 0.000 1.109 10 T CA 1.797 63.684 62.100 -0.355 0.000 1.119 10 T CB 0.432 68.914 68.868 -0.643 0.000 0.900 10 T HN 0.165 8.219 8.240 -0.191 0.071 0.503 11 Y N -0.706 119.392 120.300 -0.337 0.000 2.871 11 Y HA 0.039 4.501 4.550 -0.146 0.000 0.331 11 Y C -1.642 174.236 175.900 -0.037 0.000 1.378 11 Y CA -0.314 57.684 58.100 -0.170 0.000 1.079 11 Y CB 2.525 40.913 38.460 -0.120 0.000 1.441 11 Y HN -0.950 7.238 8.280 -0.069 0.051 0.446 12 G N 0.020 108.741 108.800 -0.132 0.000 2.415 12 G HA2 0.002 3.943 3.960 -0.031 0.000 0.269 12 G HA3 0.002 3.880 3.960 -0.136 0.000 0.269 12 G C -1.352 173.656 174.900 0.179 0.000 1.209 12 G CA -1.013 44.074 45.100 -0.022 0.000 0.835 12 G HN 0.246 8.024 8.290 -0.854 0.000 0.534 13 V N 4.452 124.432 119.914 0.110 0.000 2.364 13 V HA 0.178 4.595 4.120 0.150 -0.207 0.252 13 V C -1.042 175.119 176.094 0.113 0.000 1.075 13 V CA -0.020 62.349 62.300 0.115 0.000 1.033 13 V CB -0.710 31.155 31.823 0.070 0.000 1.116 13 V HN 0.183 8.409 8.190 0.060 0.000 0.488 14 c N 6.223 124.917 118.600 0.156 0.000 3.236 14 c HA 0.380 5.009 4.570 0.099 0.000 0.312 14 c C -1.517 172.668 174.090 0.158 0.000 1.374 14 c CA -1.609 54.803 56.329 0.139 0.000 1.455 14 c CB 2.998 45.600 42.510 0.154 0.000 1.834 14 c HN -0.302 8.048 8.230 0.201 0.000 0.460 15 S N 0.530 116.316 115.700 0.143 0.000 2.707 15 S HA -0.011 4.624 4.470 0.275 0.000 0.224 15 S C 0.850 175.517 174.600 0.112 0.000 0.931 15 S CA 0.013 58.339 58.200 0.210 0.000 1.243 15 S CB 1.567 64.908 63.200 0.235 0.000 0.949 15 S HN 0.243 8.618 8.310 0.109 0.000 0.384 16 K N 3.042 123.477 120.400 0.058 0.000 11.208 16 K HA -0.473 4.053 4.320 0.002 -0.205 0.528 16 K C -1.044 175.508 176.600 -0.080 0.000 0.393 16 K CA 2.488 58.769 56.287 -0.010 0.000 1.921 16 K CB -1.054 31.436 32.500 -0.015 0.000 0.787 16 K HN -0.004 8.288 8.250 0.070 0.000 1.252 17 A N 1.534 124.190 122.820 -0.274 0.000 3.000 17 A HA 0.269 4.448 4.320 -0.235 0.000 0.315 17 A C -1.486 175.638 177.584 -0.767 0.000 1.434 17 A CA -1.026 50.752 52.037 -0.432 0.000 1.108 17 A CB -0.633 18.123 19.000 -0.406 0.000 1.171 17 A HN -0.284 7.619 8.150 -0.326 0.052 0.524 18 F N 1.088 120.792 119.950 -0.410 0.000 2.579 18 F HA 0.603 5.085 4.527 -0.343 -0.161 0.324 18 F C -0.462 175.215 175.800 -0.204 0.000 1.058 18 F CA -0.836 56.970 58.000 -0.322 0.000 0.944 18 F CB 5.316 44.146 39.000 -0.283 0.000 1.245 18 F HN -0.590 7.686 8.300 -0.040 0.000 0.477 19 K N 0.402 120.845 120.400 0.072 0.000 2.498 19 K HA 0.305 4.638 4.320 0.022 0.000 0.254 19 K C -1.643 175.011 176.600 0.090 0.000 0.933 19 K CA -1.592 54.725 56.287 0.051 0.000 0.806 19 K CB 4.136 36.665 32.500 0.048 0.000 1.301 19 K HN 0.810 9.128 8.250 0.113 0.000 0.432 20 F N 4.534 124.520 119.950 0.060 0.000 2.572 20 F HA -0.117 4.438 4.527 0.046 0.000 0.370 20 F C 0.063 175.886 175.800 0.038 0.000 1.103 20 F CA 1.386 59.412 58.000 0.042 0.000 1.286 20 F CB 0.240 39.255 39.000 0.024 0.000 1.105 20 F HN 0.494 8.916 8.300 0.202 0.000 0.583 21 L N 2.650 124.041 121.223 0.280 0.000 2.526 21 L HA 0.344 4.759 4.340 0.126 0.000 0.210 21 L C -0.553 176.380 176.870 0.104 0.000 1.048 21 L CA -0.196 54.736 54.840 0.152 0.000 0.852 21 L CB 2.752 44.882 42.059 0.118 0.000 1.128 21 L HN 0.583 8.915 8.230 0.344 0.104 0.482 22 G N -0.395 108.473 108.800 0.113 0.000 2.737 22 G HA2 0.330 4.281 3.960 -0.015 0.000 0.290 22 G HA3 0.330 4.308 3.960 0.030 0.000 0.290 22 G C -1.317 173.557 174.900 -0.044 0.000 1.482 22 G CA -0.487 44.626 45.100 0.023 0.000 1.017 22 G HN -0.048 8.235 8.290 0.194 0.124 0.529 23 T N 3.663 118.052 114.554 -0.276 0.000 2.855 23 T HA 0.026 3.903 4.350 -0.788 0.000 0.314 23 T C -0.961 173.539 174.700 -0.333 0.000 1.077 23 T CA -2.292 59.447 62.100 -0.602 0.000 1.095 23 T CB -0.603 67.730 68.868 -0.891 0.000 0.987 23 T HN 0.141 8.240 8.240 -0.236 0.000 0.546 24 P HA -0.052 4.552 4.420 -0.049 -0.213 0.268 24 P C -1.565 175.838 177.300 0.173 0.000 1.204 24 P CA 0.038 63.106 63.100 -0.053 0.000 0.768 24 P CB 0.185 31.893 31.700 0.014 0.000 0.842 25 A N 4.455 127.302 122.820 0.044 0.000 2.359 25 A HA 0.292 4.927 4.320 0.524 0.000 0.303 25 A C -2.308 175.097 177.584 -0.299 0.000 1.066 25 A CA -1.432 50.666 52.037 0.101 0.000 0.730 25 A CB 3.125 22.195 19.000 0.115 0.000 1.211 25 A HN 0.600 8.612 8.150 -0.052 0.107 0.439 26 D N 4.459 124.391 120.400 -0.781 0.000 2.425 26 D HA -0.046 4.330 4.640 -0.752 -0.187 0.247 26 D C 1.347 177.469 176.300 -0.296 0.000 1.147 26 D CA 0.468 53.983 54.000 -0.808 0.000 0.879 26 D CB 0.776 40.840 40.800 -1.227 0.000 1.179 26 D HN 0.324 8.080 8.370 -1.022 0.000 0.456 27 T N 4.122 118.562 114.554 -0.190 0.000 3.118 27 T HA -0.023 4.322 4.350 -0.009 0.000 0.260 27 T C 1.800 176.577 174.700 0.128 0.000 1.139 27 T CA -0.095 61.998 62.100 -0.012 0.000 1.085 27 T CB 0.425 69.287 68.868 -0.011 0.000 0.934 27 T HN 0.572 8.548 8.240 -0.249 0.114 0.518 28 G N 1.228 110.035 108.800 0.011 0.000 2.228 28 G HA2 -0.420 3.525 3.960 -0.025 0.000 0.270 28 G HA3 -0.420 3.523 3.960 -0.029 0.000 0.270 28 G C 0.085 174.933 174.900 -0.087 0.000 0.976 28 G CA 1.558 46.647 45.100 -0.019 0.000 0.636 28 G HN 0.584 9.164 8.290 -0.086 -0.342 0.542 29 H N 0.738 119.780 119.070 -0.047 0.000 2.539 29 H HA 0.096 4.646 4.556 -0.009 0.000 0.269 29 H C 0.840 176.143 175.328 -0.040 0.000 0.980 29 H CA 0.236 56.264 56.048 -0.032 0.000 1.152 29 H CB 0.195 29.934 29.762 -0.038 0.000 1.407 29 H HN -0.458 7.853 8.280 0.245 0.116 0.564 30 G N -1.368 107.442 108.800 0.016 0.000 2.218 30 G HA2 -0.298 3.611 3.960 -0.085 0.000 0.216 30 G HA3 -0.298 3.639 3.960 -0.040 0.000 0.216 30 G C -0.435 174.359 174.900 -0.176 0.000 0.994 30 G CA -0.091 44.965 45.100 -0.073 0.000 0.637 30 G HN 0.212 8.416 8.290 -0.002 0.085 0.505 31 T N -1.025 113.442 114.554 -0.145 0.000 2.937 31 T HA 0.500 4.790 4.350 -0.201 -0.062 0.283 31 T C -1.405 173.130 174.700 -0.275 0.000 1.012 31 T CA -2.024 59.966 62.100 -0.184 0.000 0.997 31 T CB 3.214 72.010 68.868 -0.121 0.000 1.136 31 T HN -0.601 7.531 8.240 -0.073 0.064 0.551 32 V N -4.600 115.147 119.914 -0.278 0.000 2.680 32 V HA 0.746 4.817 4.120 -0.383 -0.181 0.309 32 V C -1.136 174.850 176.094 -0.180 0.000 1.052 32 V CA -2.829 59.279 62.300 -0.321 0.000 0.908 32 V CB 2.162 33.738 31.823 -0.411 0.000 1.001 32 V HN 0.896 8.852 8.190 -0.212 0.108 0.431 33 V N -0.498 119.330 119.914 -0.144 0.000 2.407 33 V HA 0.598 4.819 4.120 -0.071 -0.144 0.278 33 V C -1.650 174.417 176.094 -0.046 0.000 1.037 33 V CA -2.119 60.134 62.300 -0.079 0.000 0.900 33 V CB 0.683 32.469 31.823 -0.063 0.000 0.983 33 V HN 0.672 8.661 8.190 -0.170 0.099 0.459 34 L N 6.173 127.389 121.223 -0.012 0.000 2.436 34 L HA 0.638 5.100 4.340 0.031 -0.103 0.268 34 L C -2.771 174.143 176.870 0.072 0.000 0.974 34 L CA -1.199 53.666 54.840 0.041 0.000 0.826 34 L CB 3.898 45.995 42.059 0.063 0.000 1.291 34 L HN 1.083 9.196 8.230 -0.016 0.108 0.406 35 E N 5.812 126.082 120.200 0.117 0.000 2.210 35 E HA 0.737 5.334 4.350 0.095 -0.190 0.266 35 E C -1.687 175.028 176.600 0.192 0.000 0.883 35 E CA -1.840 54.633 56.400 0.121 0.000 0.761 35 E CB 3.946 33.697 29.700 0.085 0.000 1.156 35 E HN 0.865 9.186 8.360 0.132 0.118 0.412 36 L N 3.690 125.011 121.223 0.163 0.000 2.279 36 L HA 0.687 5.329 4.340 0.195 -0.184 0.262 36 L C -1.899 175.076 176.870 0.174 0.000 1.019 36 L CA -1.338 53.614 54.840 0.187 0.000 0.823 36 L CB 4.600 46.787 42.059 0.214 0.000 1.358 36 L HN 0.810 9.124 8.230 0.140 0.000 0.432 37 Q N -2.405 117.487 119.800 0.154 0.000 2.377 37 Q HA 0.710 5.284 4.340 0.099 -0.175 0.271 37 Q C -1.714 174.301 176.000 0.026 0.000 1.077 37 Q CA -2.402 53.458 55.803 0.095 0.000 0.820 37 Q CB 4.012 32.787 28.738 0.060 0.000 1.347 37 Q HN 0.957 9.216 8.270 0.159 0.107 0.444 38 Y N 5.081 125.258 120.300 -0.206 0.000 2.504 38 Y HA 0.381 4.648 4.550 -0.699 -0.136 0.339 38 Y C -0.175 175.563 175.900 -0.270 0.000 0.974 38 Y CA -1.737 56.091 58.100 -0.452 0.000 1.232 38 Y CB 0.836 38.956 38.460 -0.567 0.000 1.108 38 Y HN 0.593 8.920 8.280 0.077 0.000 0.509 39 T N 4.924 119.307 114.554 -0.285 0.000 3.252 39 T HA -0.031 4.283 4.350 -0.059 0.000 0.250 39 T C 0.086 174.726 174.700 -0.099 0.000 1.123 39 T CA 0.400 62.419 62.100 -0.136 0.000 1.006 39 T CB -0.143 68.651 68.868 -0.123 0.000 0.992 39 T HN 0.108 7.954 8.240 -0.493 0.099 0.547 40 G N 0.737 109.504 108.800 -0.055 0.000 2.708 40 G HA2 0.316 4.276 3.960 -0.000 0.000 0.289 40 G HA3 0.316 4.259 3.960 -0.029 0.000 0.289 40 G C -2.235 172.748 174.900 0.137 0.000 1.416 40 G CA -0.268 44.843 45.100 0.018 0.000 0.829 40 G HN -0.667 7.536 8.290 0.013 0.095 0.480 41 T N -4.537 110.059 114.554 0.069 0.000 3.122 41 T HA 0.066 4.421 4.350 0.008 0.000 0.250 41 T C -1.255 173.461 174.700 0.027 0.000 1.067 41 T CA -0.504 61.615 62.100 0.030 0.000 0.966 41 T CB 0.731 69.600 68.868 0.003 0.000 1.002 41 T HN -0.076 8.186 8.240 0.037 0.000 0.542 42 D N -2.313 118.140 120.400 0.088 0.000 2.610 42 D HA 0.069 4.721 4.640 0.020 0.000 0.271 42 D C -1.088 175.299 176.300 0.145 0.000 1.174 42 D CA -0.860 53.180 54.000 0.067 0.000 0.949 42 D CB 2.753 43.581 40.800 0.046 0.000 1.430 42 D HN -0.302 8.083 8.370 0.141 0.070 0.467 43 G N -3.906 104.952 108.800 0.097 0.000 2.455 43 G HA2 -0.232 3.794 3.960 0.110 0.000 0.169 43 G HA3 -0.232 3.847 3.960 0.197 0.000 0.169 43 G C -2.680 172.269 174.900 0.082 0.000 1.074 43 G CA -0.456 44.723 45.100 0.132 0.000 0.796 43 G HN 0.223 8.546 8.290 0.056 0.000 0.489 44 P HA 0.040 4.497 4.420 -0.213 -0.164 0.257 44 P C -1.679 175.496 177.300 -0.208 0.000 1.227 44 P CA 0.042 63.044 63.100 -0.163 0.000 0.981 44 P CB -1.423 30.166 31.700 -0.185 0.000 1.044 45 c N 1.007 119.550 118.600 -0.095 0.000 3.318 45 c HA 0.070 4.779 4.570 0.232 0.000 0.322 45 c C -1.717 172.546 174.090 0.288 0.000 1.398 45 c CA -0.889 55.532 56.329 0.155 0.000 1.339 45 c CB 5.369 48.027 42.510 0.247 0.000 1.668 45 c HN -0.097 8.093 8.230 -0.066 0.000 0.462 46 K N 2.356 123.005 120.400 0.415 0.000 2.171 46 K HA 0.202 4.783 4.320 0.435 0.000 0.274 46 K C -0.714 176.007 176.600 0.203 0.000 1.110 46 K CA -1.167 55.325 56.287 0.342 0.000 0.952 46 K CB -0.541 32.130 32.500 0.286 0.000 1.309 46 K HN 0.338 8.791 8.250 0.496 0.095 0.414 47 V N 8.071 128.088 119.914 0.172 0.000 2.506 47 V HA -0.154 4.012 4.120 0.077 0.000 0.296 47 V C -1.692 174.384 176.094 -0.030 0.000 1.004 47 V CA -1.610 60.721 62.300 0.053 0.000 1.150 47 V CB 1.044 32.868 31.823 0.002 0.000 0.911 47 V HN -0.320 7.998 8.190 0.214 0.000 0.476 48 P HA 0.165 4.569 4.420 -0.026 0.000 0.256 48 P C -2.167 175.057 177.300 -0.128 0.000 1.689 48 P CA -0.519 62.542 63.100 -0.065 0.000 1.124 48 P CB -1.235 30.441 31.700 -0.040 0.000 1.766 49 I N 3.924 124.426 120.570 -0.113 0.000 2.569 49 I HA 0.770 5.071 4.170 -0.110 -0.198 0.296 49 I C -2.054 174.034 176.117 -0.047 0.000 1.028 49 I CA -1.644 59.590 61.300 -0.109 0.000 1.082 49 I CB 3.407 41.310 38.000 -0.162 0.000 1.264 49 I HN -0.459 7.704 8.210 -0.077 0.000 0.429 50 S N 6.043 121.730 115.700 -0.021 0.000 2.579 50 S HA 0.380 4.851 4.470 0.002 0.000 0.272 50 S C -2.233 172.383 174.600 0.027 0.000 1.141 50 S CA -1.627 56.577 58.200 0.007 0.000 0.843 50 S CB 2.340 65.552 63.200 0.020 0.000 1.122 50 S HN 0.526 8.824 8.310 -0.020 0.000 0.468 51 S N 5.270 120.988 115.700 0.030 0.000 2.774 51 S HA 0.457 4.959 4.470 0.054 0.000 0.297 51 S C -1.540 173.090 174.600 0.051 0.000 1.143 51 S CA -1.307 56.914 58.200 0.035 0.000 1.090 51 S CB 0.558 63.757 63.200 -0.001 0.000 1.019 51 S HN 0.377 8.702 8.310 0.026 0.000 0.482 52 V N 1.739 121.707 119.914 0.091 0.000 3.158 52 V HA 0.553 4.722 4.120 0.081 0.000 0.311 52 V C -2.397 173.793 176.094 0.161 0.000 1.181 52 V CA -3.110 59.257 62.300 0.111 0.000 1.054 52 V CB 3.843 35.734 31.823 0.114 0.000 1.085 52 V HN 0.785 9.046 8.190 0.118 0.000 0.446 53 A N 0.632 123.553 122.820 0.168 0.000 2.252 53 A HA 0.396 4.950 4.320 0.164 -0.135 0.213 53 A C 0.209 177.994 177.584 0.336 0.000 1.188 53 A CA 0.453 52.608 52.037 0.196 0.000 0.863 53 A CB 1.104 20.183 19.000 0.132 0.000 0.893 53 A HN 0.236 8.570 8.150 0.134 -0.103 0.495 54 S N -2.665 113.228 115.700 0.321 0.000 3.078 54 S HA 0.167 4.832 4.470 0.326 0.000 0.248 54 S C -0.243 174.297 174.600 -0.100 0.000 0.857 54 S CA 0.227 58.539 58.200 0.187 0.000 1.139 54 S CB 1.368 64.633 63.200 0.108 0.000 1.186 54 S HN -0.090 8.681 8.310 0.219 -0.329 0.567 55 L N -0.980 120.219 121.223 -0.041 0.000 4.367 55 L HA -0.390 3.994 4.340 0.073 0.000 0.424 55 L C -0.923 175.932 176.870 -0.025 0.000 1.152 55 L CA 0.987 55.780 54.840 -0.079 0.000 0.974 55 L CB -0.327 41.545 42.059 -0.311 0.000 2.012 55 L HN -0.075 8.342 8.230 0.311 0.000 0.922 56 N N -1.984 116.725 118.700 0.014 0.000 3.085 56 N HA -0.096 4.648 4.740 0.006 0.000 0.313 56 N C 0.575 176.107 175.510 0.036 0.000 1.277 56 N CA 0.195 53.259 53.050 0.023 0.000 1.150 56 N CB -1.833 36.675 38.487 0.036 0.000 1.437 56 N HN 0.071 8.388 8.380 0.042 0.087 0.558 57 D N 0.435 120.855 120.400 0.033 0.000 2.221 57 D HA -0.298 4.373 4.640 0.051 0.000 0.204 57 D C 0.747 177.068 176.300 0.034 0.000 0.982 57 D CA 2.458 56.481 54.000 0.039 0.000 0.857 57 D CB 0.042 40.862 40.800 0.034 0.000 0.934 57 D HN 0.002 8.290 8.370 0.022 0.095 0.475 58 L N -7.302 113.937 121.223 0.027 0.000 2.450 58 L HA -0.099 4.257 4.340 0.026 0.000 0.225 58 L C 0.331 177.219 176.870 0.031 0.000 1.145 58 L CA 1.375 56.230 54.840 0.025 0.000 0.801 58 L CB -0.286 41.784 42.059 0.017 0.000 0.924 58 L HN -0.310 7.890 8.230 0.022 0.043 0.447 59 T N -0.714 113.862 114.554 0.037 0.000 3.313 59 T HA 0.254 4.631 4.350 0.044 0.000 0.333 59 T C -2.589 172.140 174.700 0.049 0.000 0.904 59 T CA -1.770 60.355 62.100 0.042 0.000 1.079 59 T CB 1.411 70.301 68.868 0.036 0.000 1.017 59 T HN -0.239 7.854 8.240 0.039 0.170 0.471 60 P HA -0.016 4.435 4.420 0.052 0.000 0.258 60 P C 0.171 177.501 177.300 0.049 0.000 1.187 60 P CA -0.090 63.041 63.100 0.052 0.000 0.767 60 P CB 0.336 32.066 31.700 0.050 0.000 0.770 61 V N 4.126 124.069 119.914 0.048 0.000 3.125 61 V HA 0.009 4.156 4.120 0.045 0.000 0.249 61 V C -0.186 175.924 176.094 0.026 0.000 1.113 61 V CA 0.851 63.177 62.300 0.044 0.000 1.106 61 V CB 0.385 32.241 31.823 0.056 0.000 0.768 61 V HN -0.035 8.187 8.190 0.054 0.000 0.468 62 G N -3.866 104.943 108.800 0.016 0.000 2.971 62 G HA2 0.481 4.609 3.960 -0.021 0.000 0.235 62 G HA3 0.481 4.602 3.960 -0.023 -0.175 0.235 62 G C -2.796 172.100 174.900 -0.006 0.000 1.351 62 G CA -1.277 43.817 45.100 -0.010 0.000 1.039 62 G HN -0.149 8.156 8.290 0.026 0.000 0.563 63 R N -3.807 116.679 120.500 -0.023 0.000 2.869 63 R HA 0.294 4.626 4.340 -0.013 0.000 0.263 63 R C -1.858 174.424 176.300 -0.031 0.000 1.066 63 R CA -1.678 54.409 56.100 -0.021 0.000 0.960 63 R CB 2.858 33.146 30.300 -0.020 0.000 1.221 63 R HN -0.409 7.837 8.270 -0.039 0.000 0.474 64 L N 0.420 121.625 121.223 -0.030 0.000 2.282 64 L HA 0.124 4.442 4.340 -0.037 0.000 0.287 64 L C 0.134 176.983 176.870 -0.034 0.000 1.075 64 L CA -1.172 53.648 54.840 -0.033 0.000 0.839 64 L CB -2.645 39.396 42.059 -0.030 0.000 1.219 64 L HN 0.436 8.649 8.230 -0.028 0.000 0.434 65 V N 5.615 125.505 119.914 -0.041 0.000 2.323 65 V HA -0.358 3.740 4.120 -0.035 0.000 0.244 65 V C 1.580 177.653 176.094 -0.034 0.000 1.041 65 V CA 3.014 65.290 62.300 -0.040 0.000 1.025 65 V CB 0.264 32.057 31.823 -0.051 0.000 0.656 65 V HN 0.355 8.416 8.190 -0.046 0.102 0.451 66 T N -0.391 114.143 114.554 -0.034 0.000 2.684 66 T HA -0.300 4.031 4.350 -0.031 0.000 0.267 66 T C 0.120 174.808 174.700 -0.020 0.000 1.036 66 T CA 3.610 65.693 62.100 -0.028 0.000 1.148 66 T CB 0.562 69.415 68.868 -0.026 0.000 0.863 66 T HN -0.451 7.766 8.240 -0.038 0.000 0.436 67 V N -2.521 117.384 119.914 -0.015 0.000 3.264 67 V HA 0.111 4.229 4.120 -0.005 0.000 0.294 67 V C -2.380 173.715 176.094 0.001 0.000 1.429 67 V CA -1.697 60.600 62.300 -0.004 0.000 1.053 67 V CB 2.784 34.607 31.823 -0.001 0.000 1.128 67 V HN -0.396 7.783 8.190 -0.019 0.000 0.452 68 N N 3.623 122.333 118.700 0.016 0.000 2.411 68 N HA 0.002 4.964 4.740 -0.009 -0.227 0.265 68 N C -1.101 174.453 175.510 0.074 0.000 1.266 68 N CA -0.930 52.136 53.050 0.027 0.000 0.889 68 N CB 0.773 39.282 38.487 0.037 0.000 1.069 68 N HN -0.083 8.310 8.380 0.023 0.000 0.476 69 P HA 0.111 4.557 4.420 0.044 0.000 0.263 69 P C -2.128 175.272 177.300 0.168 0.000 1.601 69 P CA -0.121 63.016 63.100 0.062 0.000 1.161 69 P CB -1.673 30.030 31.700 0.006 0.000 1.730 70 F N 4.260 124.210 119.950 0.000 0.000 2.607 70 F HA 0.328 4.872 4.527 0.028 0.000 0.322 70 F C -2.506 173.293 175.800 -0.000 0.000 1.176 70 F CA -1.334 56.671 58.000 0.007 0.000 0.977 70 F CB 3.557 42.557 39.000 -0.000 0.000 1.242 70 F HN 0.023 8.386 8.300 0.167 0.037 0.465 71 V N 10.060 129.798 119.914 -0.294 0.000 2.338 71 V HA 0.023 3.908 4.120 -0.391 0.000 0.255 71 V C -0.164 175.436 176.094 -0.823 0.000 1.082 71 V CA -0.083 61.973 62.300 -0.407 0.000 0.951 71 V CB -0.049 31.756 31.823 -0.029 0.000 1.102 71 V HN 0.969 9.166 8.190 0.012 0.000 0.489 72 S N 7.367 122.398 115.700 -1.114 0.000 2.607 72 S HA -0.135 3.601 4.470 -1.223 0.000 0.224 72 S C -1.391 172.950 174.600 -0.431 0.000 0.969 72 S CA 1.676 59.285 58.200 -0.984 0.000 0.927 72 S CB 0.054 62.795 63.200 -0.764 0.000 0.772 72 S HN 0.367 8.085 8.310 -0.988 0.000 0.533 73 V N -4.889 114.804 119.914 -0.368 0.000 3.204 73 V HA 0.204 4.206 4.120 -0.197 0.000 0.298 73 V C -1.028 174.911 176.094 -0.259 0.000 1.328 73 V CA -1.829 60.319 62.300 -0.254 0.000 1.035 73 V CB 2.429 34.120 31.823 -0.221 0.000 1.095 73 V HN -1.091 6.781 8.190 -0.418 0.068 0.442 74 A N 0.730 123.437 122.820 -0.188 0.000 2.121 74 A HA -0.001 4.221 4.320 -0.163 0.000 0.218 74 A C 0.112 177.550 177.584 -0.243 0.000 1.154 74 A CA 2.798 54.731 52.037 -0.174 0.000 0.679 74 A CB -0.457 18.487 19.000 -0.093 0.000 0.795 74 A HN 0.465 8.528 8.150 -0.146 0.000 0.458 75 T N -7.071 107.337 114.554 -0.245 0.000 3.148 75 T HA -0.124 4.279 4.350 -0.200 -0.172 0.253 75 T C 1.338 175.834 174.700 -0.339 0.000 1.134 75 T CA 0.234 62.191 62.100 -0.238 0.000 1.051 75 T CB -0.527 68.238 68.868 -0.170 0.000 0.959 75 T HN -0.397 7.666 8.240 -0.218 0.046 0.525 76 A N 1.624 124.119 122.820 -0.542 0.000 2.263 76 A HA -0.056 3.997 4.320 -0.445 0.000 0.205 76 A C 0.332 177.418 177.584 -0.830 0.000 1.226 76 A CA 0.791 52.403 52.037 -0.708 0.000 0.810 76 A CB -1.121 17.344 19.000 -0.892 0.000 0.784 76 A HN -0.431 7.306 8.150 -0.556 0.080 0.486 77 N N -1.527 116.848 118.700 -0.542 0.000 2.678 77 N HA -0.250 4.561 4.740 -0.082 -0.121 0.199 77 N C -0.448 175.007 175.510 -0.091 0.000 1.353 77 N CA 0.743 53.661 53.050 -0.219 0.000 0.916 77 N CB -0.999 37.417 38.487 -0.119 0.000 1.057 77 N HN -0.628 7.341 8.380 -0.434 0.150 0.449 78 A N 0.067 122.817 122.820 -0.116 0.000 2.280 78 A HA 0.012 4.304 4.320 -0.048 0.000 0.268 78 A C -1.174 176.416 177.584 0.010 0.000 1.111 78 A CA -0.227 51.779 52.037 -0.051 0.000 0.814 78 A CB 1.285 20.246 19.000 -0.066 0.000 1.093 78 A HN -0.147 7.723 8.150 -0.216 0.150 0.498 79 K N 1.353 121.762 120.400 0.016 0.000 2.389 79 K HA 0.534 5.039 4.320 0.062 -0.147 0.261 79 K C -1.133 175.491 176.600 0.041 0.000 1.014 79 K CA -0.949 55.361 56.287 0.040 0.000 0.920 79 K CB 0.467 32.984 32.500 0.029 0.000 1.149 79 K HN 0.071 8.320 8.250 -0.001 0.000 0.444 80 V N 6.854 126.808 119.914 0.067 0.000 2.569 80 V HA 0.300 4.441 4.120 0.034 0.000 0.301 80 V C -3.018 173.115 176.094 0.066 0.000 1.044 80 V CA -1.422 60.914 62.300 0.060 0.000 0.874 80 V CB 2.999 34.865 31.823 0.072 0.000 1.002 80 V HN 1.056 9.304 8.190 0.097 0.000 0.424 81 L N 9.357 130.603 121.223 0.038 0.000 2.290 81 L HA 0.377 4.900 4.340 0.039 -0.159 0.284 81 L C -1.204 175.674 176.870 0.012 0.000 1.078 81 L CA -0.688 54.168 54.840 0.026 0.000 0.815 81 L CB -0.027 42.039 42.059 0.011 0.000 1.162 81 L HN 0.310 8.555 8.230 0.025 0.000 0.435 82 I N 7.243 127.818 120.570 0.008 0.000 2.582 82 I HA 0.159 4.321 4.170 -0.013 0.000 0.292 82 I C -1.578 174.523 176.117 -0.026 0.000 1.066 82 I CA -1.081 60.214 61.300 -0.008 0.000 1.053 82 I CB 4.396 42.395 38.000 -0.003 0.000 1.241 82 I HN 1.074 9.181 8.210 0.018 0.114 0.421 83 E N 5.337 125.512 120.200 -0.041 0.000 2.266 83 E HA 0.769 5.294 4.350 -0.070 -0.217 0.277 83 E C -0.788 175.777 176.600 -0.059 0.000 1.018 83 E CA -0.667 55.697 56.400 -0.061 0.000 0.840 83 E CB 2.180 31.838 29.700 -0.071 0.000 1.082 83 E HN 0.532 8.869 8.360 -0.038 0.000 0.395 84 L N 2.339 123.517 121.223 -0.076 0.000 2.323 84 L HA 0.432 4.907 4.340 -0.060 -0.171 0.265 84 L C -1.906 174.901 176.870 -0.105 0.000 1.012 84 L CA -1.204 53.591 54.840 -0.074 0.000 0.820 84 L CB 5.010 47.034 42.059 -0.059 0.000 1.334 84 L HN 0.948 9.121 8.230 -0.096 0.000 0.427 85 E N 1.024 121.167 120.200 -0.096 0.000 2.055 85 E HA 0.472 4.729 4.350 -0.156 0.000 0.274 85 E C -2.285 174.233 176.600 -0.136 0.000 0.949 85 E CA -3.704 52.621 56.400 -0.125 0.000 0.775 85 E CB 2.595 32.236 29.700 -0.098 0.000 1.097 85 E HN 0.753 8.963 8.360 -0.071 0.108 0.404 86 P HA 0.791 5.148 4.420 -0.106 0.000 0.297 86 P C -2.429 174.711 177.300 -0.267 0.000 1.342 86 P CA -2.258 60.736 63.100 -0.176 0.000 0.801 86 P CB -0.392 31.195 31.700 -0.189 0.000 0.920 87 P HA -0.151 4.033 4.420 -0.393 0.000 0.271 87 P C -0.951 176.189 177.300 -0.267 0.000 1.228 87 P CA 0.207 63.157 63.100 -0.249 0.000 0.797 87 P CB 0.528 32.198 31.700 -0.049 0.000 0.914 88 F N -3.479 116.495 119.950 0.040 0.000 2.403 88 F HA -0.253 4.306 4.527 0.053 0.000 0.320 88 F C 1.762 177.602 175.800 0.067 0.000 1.176 88 F CA 0.727 58.756 58.000 0.050 0.000 1.206 88 F CB 0.871 39.894 39.000 0.038 0.000 1.235 88 F HN -0.233 8.064 8.300 -0.006 0.000 0.565 89 G N 1.737 110.719 108.800 0.304 0.000 4.766 89 G HA2 -0.482 3.640 3.960 0.185 0.000 0.314 89 G HA3 -0.482 3.585 3.960 0.179 0.000 0.314 89 G C -1.352 173.662 174.900 0.191 0.000 1.427 89 G CA 0.769 45.992 45.100 0.204 0.000 1.024 89 G HN 0.843 9.358 8.290 0.376 0.000 0.754 90 D N 4.598 125.097 120.400 0.165 0.000 2.477 90 D HA 0.800 5.640 4.640 0.123 -0.126 0.234 90 D C -1.167 175.146 176.300 0.020 0.000 1.048 90 D CA -0.938 53.134 54.000 0.121 0.000 0.959 90 D CB 4.509 45.442 40.800 0.220 0.000 1.408 90 D HN -0.447 8.019 8.370 0.161 0.000 0.496 91 S N -1.116 114.466 115.700 -0.197 0.000 2.570 91 S HA 0.539 5.145 4.470 0.021 -0.124 0.270 91 S C -2.047 172.229 174.600 -0.540 0.000 1.149 91 S CA -0.459 57.642 58.200 -0.166 0.000 0.837 91 S CB 3.974 67.148 63.200 -0.044 0.000 1.124 91 S HN 0.854 8.919 8.310 -0.408 0.000 0.465 92 Y N -1.153 119.209 120.300 0.103 0.000 2.396 92 Y HA 0.436 5.230 4.550 0.133 -0.165 0.332 92 Y C -1.447 174.515 175.900 0.103 0.000 1.034 92 Y CA -0.920 57.245 58.100 0.107 0.000 1.057 92 Y CB 3.945 42.455 38.460 0.083 0.000 1.220 92 Y HN 1.048 9.318 8.280 0.166 0.109 0.440 93 I N 4.100 124.816 120.570 0.242 0.000 2.359 93 I HA 0.386 4.800 4.170 0.136 -0.162 0.284 93 I C -1.233 175.000 176.117 0.194 0.000 1.018 93 I CA -2.522 58.890 61.300 0.187 0.000 1.173 93 I CB 0.086 38.199 38.000 0.189 0.000 1.326 93 I HN 1.168 9.434 8.210 0.273 0.108 0.462 94 V N 9.370 129.359 119.914 0.125 0.000 2.483 94 V HA 0.184 4.483 4.120 0.118 -0.108 0.295 94 V C -1.342 174.759 176.094 0.012 0.000 1.035 94 V CA -0.783 61.569 62.300 0.086 0.000 0.896 94 V CB 1.802 33.665 31.823 0.068 0.000 0.986 94 V HN 0.214 8.463 8.190 0.099 0.000 0.447 95 V N 6.793 126.688 119.914 -0.033 0.000 2.327 95 V HA 0.675 4.840 4.120 -0.185 -0.156 0.272 95 V C -1.063 174.944 176.094 -0.145 0.000 1.019 95 V CA -1.053 61.148 62.300 -0.166 0.000 0.814 95 V CB 0.419 32.035 31.823 -0.345 0.000 1.040 95 V HN 0.895 8.991 8.190 0.012 0.101 0.440 96 G N 5.673 114.405 108.800 -0.112 0.000 2.361 96 G HA2 0.205 4.111 3.960 -0.090 0.000 0.305 96 G HA3 0.205 4.200 3.960 -0.057 -0.069 0.305 96 G C -2.818 172.061 174.900 -0.035 0.000 1.367 96 G CA 0.564 45.620 45.100 -0.074 0.000 0.951 96 G HN 0.440 8.565 8.290 -0.114 0.096 0.615 97 R N -1.975 118.514 120.500 -0.017 0.000 2.473 97 R HA 0.447 4.788 4.340 0.002 0.000 0.303 97 R C 0.344 176.646 176.300 0.005 0.000 1.002 97 R CA -1.932 54.168 56.100 0.000 0.000 0.884 97 R CB 1.002 31.309 30.300 0.012 0.000 1.173 97 R HN 0.357 8.616 8.270 -0.019 0.000 0.464 98 G N 8.052 116.856 108.800 0.006 0.000 2.723 98 G HA2 -0.516 3.448 3.960 0.006 0.000 0.356 98 G HA3 -0.516 3.449 3.960 0.008 0.000 0.356 98 G C -0.196 174.707 174.900 0.005 0.000 1.164 98 G CA 2.139 47.243 45.100 0.007 0.000 0.939 98 G HN 0.702 8.996 8.290 0.006 0.000 0.570 99 E N 4.463 124.667 120.200 0.006 0.000 2.338 99 E HA -0.230 4.124 4.350 0.006 0.000 0.197 99 E C -0.531 176.072 176.600 0.005 0.000 1.007 99 E CA 1.531 57.935 56.400 0.006 0.000 0.849 99 E CB -0.569 29.135 29.700 0.007 0.000 0.774 99 E HN 0.445 8.810 8.360 0.008 0.000 0.506 100 Q N -1.061 118.741 119.800 0.003 0.000 2.464 100 Q HA 0.304 4.644 4.340 0.000 0.000 0.256 100 Q C -1.870 174.123 176.000 -0.011 0.000 1.020 100 Q CA -1.090 54.712 55.803 -0.001 0.000 0.716 100 Q CB 0.526 29.264 28.738 0.000 0.000 1.230 100 Q HN -0.177 7.942 8.270 0.003 0.153 0.494 101 Q N 1.876 121.671 119.800 -0.009 0.000 2.565 101 Q HA 0.842 5.284 4.340 -0.040 -0.127 0.294 101 Q C -1.865 174.136 176.000 0.002 0.000 1.005 101 Q CA -1.327 54.467 55.803 -0.015 0.000 0.771 101 Q CB 3.748 32.483 28.738 -0.005 0.000 1.486 101 Q HN 0.127 8.397 8.270 -0.000 0.000 0.422 102 I N -3.787 116.785 120.570 0.004 0.000 3.074 102 I HA 0.631 4.859 4.170 0.096 0.000 0.310 102 I C -2.074 174.117 176.117 0.124 0.000 1.153 102 I CA -1.552 59.797 61.300 0.082 0.000 0.993 102 I CB 4.422 42.488 38.000 0.110 0.000 1.237 102 I HN 0.802 8.878 8.210 -0.031 0.115 0.443 103 N N -0.654 118.170 118.700 0.207 0.000 2.591 103 N HA 0.561 5.606 4.740 0.247 -0.157 0.263 103 N C -1.840 173.818 175.510 0.247 0.000 1.308 103 N CA -0.962 52.221 53.050 0.221 0.000 0.837 103 N CB 3.271 41.841 38.487 0.138 0.000 1.548 103 N HN 0.199 8.712 8.380 0.222 0.000 0.493 104 H N 1.760 120.901 119.070 0.118 0.000 2.895 104 H HA 0.428 4.841 4.556 -0.240 0.000 0.373 104 H C -1.956 173.377 175.328 0.009 0.000 1.174 104 H CA -0.641 55.368 56.048 -0.065 0.000 1.144 104 H CB 4.322 34.026 29.762 -0.097 0.000 1.793 104 H HN 0.730 9.095 8.280 0.324 0.109 0.551 105 H N 0.122 119.091 119.070 -0.169 0.000 2.495 105 H HA 0.467 4.872 4.556 -0.440 -0.113 0.350 105 H C -1.923 173.204 175.328 -0.336 0.000 1.202 105 H CA -2.817 53.019 56.048 -0.352 0.000 1.322 105 H CB 1.259 30.770 29.762 -0.419 0.000 1.544 105 H HN 0.096 7.496 8.280 -1.468 0.000 0.565 106 W N -2.499 118.479 121.300 -0.536 0.000 3.167 106 W HA 0.170 4.584 4.660 -0.410 0.000 0.324 106 W C -2.406 173.668 176.519 -0.742 0.000 1.230 106 W CA 0.163 57.208 57.345 -0.501 0.000 1.184 106 W CB 4.756 34.093 29.460 -0.206 0.000 1.414 106 W HN 0.757 8.406 8.180 -0.752 0.079 0.551 107 H N 1.216 120.295 119.070 0.015 0.000 3.013 107 H HA 0.630 5.314 4.556 0.008 -0.123 0.326 107 H C -1.422 174.021 175.328 0.192 0.000 0.973 107 H CA -0.852 55.195 56.048 -0.002 0.000 1.369 107 H CB 1.802 31.453 29.762 -0.185 0.000 1.598 107 H HN 0.446 8.587 8.280 -0.232 0.000 0.518 108 K N 4.281 124.871 120.400 0.317 0.000 2.695 108 K HA 0.374 4.888 4.320 0.323 0.000 0.255 108 K C -1.291 175.481 176.600 0.287 0.000 1.016 108 K CA -0.829 55.650 56.287 0.319 0.000 0.928 108 K CB 1.594 34.280 32.500 0.311 0.000 1.235 108 K HN 1.023 9.320 8.250 0.267 0.113 0.467 109 S N 3.373 119.205 115.700 0.220 0.000 3.477 109 S HA -0.326 4.209 4.470 0.108 0.000 0.426 109 S C 0.292 174.968 174.600 0.126 0.000 0.874 109 S CA 0.771 59.064 58.200 0.155 0.000 1.341 109 S CB -1.994 61.291 63.200 0.141 0.000 0.917 109 S HN 0.778 9.099 8.310 0.194 0.105 0.607 110 G N -0.354 108.506 108.800 0.099 0.000 2.145 110 G HA2 -0.342 3.647 3.960 0.049 0.000 0.145 110 G HA3 -0.342 3.661 3.960 0.072 0.000 0.145 110 G C -0.461 174.491 174.900 0.087 0.000 1.017 110 G CA -0.396 44.749 45.100 0.075 0.000 0.682 110 G HN 0.418 8.637 8.290 0.098 0.130 0.504 111 S N 0.547 116.304 115.700 0.094 0.000 2.569 111 S HA -0.191 4.495 4.470 0.137 -0.134 0.274 111 S C 1.615 176.235 174.600 0.033 0.000 1.353 111 S CA 0.470 58.724 58.200 0.089 0.000 1.023 111 S CB 0.892 64.136 63.200 0.074 0.000 0.876 111 S HN 0.102 8.364 8.310 0.098 0.107 0.540 112 S N 8.142 123.867 115.700 0.042 0.000 2.420 112 S HA -0.218 4.262 4.470 0.018 0.000 0.237 112 S C 0.585 175.141 174.600 -0.073 0.000 1.023 112 S CA 3.300 61.504 58.200 0.007 0.000 0.991 112 S CB 0.013 63.244 63.200 0.051 0.000 0.792 112 S HN 0.757 9.689 8.310 0.100 -0.562 0.488 113 I N -0.816 119.647 120.570 -0.179 0.000 3.793 113 I HA 0.021 4.077 4.170 -0.190 0.000 0.315 113 I C 0.217 176.243 176.117 -0.151 0.000 1.275 113 I CA -0.830 60.320 61.300 -0.250 0.000 1.214 113 I CB -0.091 37.568 38.000 -0.569 0.000 1.018 113 I HN -0.290 7.760 8.210 -0.197 0.042 0.439 114 G N 0.322 109.071 108.800 -0.084 0.000 2.159 114 G HA2 -0.327 3.621 3.960 -0.021 0.000 0.227 114 G HA3 -0.327 3.606 3.960 -0.047 0.000 0.227 114 G C -1.728 173.160 174.900 -0.020 0.000 0.986 114 G CA 0.254 45.329 45.100 -0.041 0.000 0.651 114 G HN 0.218 8.270 8.290 -0.065 0.199 0.523 115 K N 0.000 120.393 120.400 -0.012 0.000 2.780 115 K HA 0.000 4.339 4.320 0.031 0.000 0.191 115 K CA 0.000 56.306 56.287 0.031 0.000 0.838 115 K CB 0.000 32.508 32.500 0.014 0.000 1.064 115 K HN 0.000 8.228 8.250 -0.036 0.000 0.543