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 1whg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNEE LRAQQEAEAA QRLSEEKAQA SAISVGSRCE VRAPDHSLRR DATA SEQUENCE GTVMYVGLTD FKPGYWVGVR YDEPLGKNDG SVNGKRYFEC QAKYGAFVKP DATA SEQUENCE SAVTVGDSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.636 116.335 115.700 -0.001 0.000 3.471 2 S HA -0.171 4.298 4.470 -0.001 0.000 0.577 2 S C -0.765 173.834 174.600 -0.002 0.000 0.626 2 S CA 0.073 58.272 58.200 -0.001 0.000 1.399 2 S CB 0.523 63.723 63.200 -0.001 0.000 0.984 2 S HN 0.031 8.340 8.310 -0.001 0.000 0.905 3 S N 3.882 119.581 115.700 -0.002 0.000 2.633 3 S HA 0.058 4.526 4.470 -0.002 0.000 0.257 3 S C -0.339 174.259 174.600 -0.003 0.000 1.265 3 S CA 0.152 58.351 58.200 -0.002 0.000 0.980 3 S CB 0.719 63.917 63.200 -0.002 0.000 1.017 3 S HN 0.139 8.448 8.310 -0.002 0.000 0.577 4 G N -1.186 107.612 108.800 -0.003 0.000 2.612 4 G HA2 0.228 4.186 3.960 -0.003 0.000 0.298 4 G HA3 0.228 4.186 3.960 -0.004 0.000 0.298 4 G C -1.485 173.412 174.900 -0.005 0.000 1.336 4 G CA 0.180 45.278 45.100 -0.004 0.000 0.953 4 G HN 0.020 8.308 8.290 -0.003 0.000 0.482 5 S N -0.147 115.550 115.700 -0.005 0.000 4.696 5 S HA -0.016 4.450 4.470 -0.007 0.000 0.185 5 S C -0.016 174.580 174.600 -0.007 0.000 1.139 5 S CA 0.366 58.562 58.200 -0.006 0.000 1.227 5 S CB 0.754 63.950 63.200 -0.005 0.000 1.682 5 S HN 0.374 8.681 8.310 -0.004 0.000 0.551 6 S N 1.338 117.034 115.700 -0.005 0.000 2.668 6 S HA 0.309 4.775 4.470 -0.007 0.000 0.277 6 S C -0.527 174.071 174.600 -0.004 0.000 1.170 6 S CA 0.219 58.416 58.200 -0.005 0.000 0.994 6 S CB 0.515 63.712 63.200 -0.005 0.000 1.051 6 S HN -0.342 7.966 8.310 -0.004 0.000 0.484 7 G N 3.162 111.959 108.800 -0.004 0.000 3.069 7 G HA2 0.086 4.044 3.960 -0.002 0.000 0.205 7 G HA3 0.086 4.044 3.960 -0.003 0.000 0.205 7 G C -1.011 173.887 174.900 -0.003 0.000 1.771 7 G CA -0.324 44.774 45.100 -0.003 0.000 0.739 7 G HN 0.080 8.366 8.290 -0.005 0.000 0.784 8 N N -1.114 117.584 118.700 -0.003 0.000 2.422 8 N HA -0.163 4.575 4.740 -0.004 0.000 0.289 8 N C -1.017 174.492 175.510 -0.002 0.000 1.385 8 N CA 0.331 53.379 53.050 -0.004 0.000 0.639 8 N CB 0.082 38.566 38.487 -0.005 0.000 0.914 8 N HN 0.027 8.405 8.380 -0.004 0.000 0.516 9 E N 1.657 121.856 120.200 -0.002 0.000 2.290 9 E HA -0.010 4.340 4.350 0.000 0.000 0.197 9 E C 0.869 177.468 176.600 -0.001 0.000 0.948 9 E CA 1.461 57.860 56.400 -0.001 0.000 0.895 9 E CB 0.309 30.009 29.700 -0.000 0.000 0.865 9 E HN 0.235 8.593 8.360 -0.002 0.000 0.486 10 E N 0.571 120.770 120.200 -0.002 0.000 2.152 10 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 10 E C 2.090 178.689 176.600 -0.003 0.000 0.983 10 E CA 2.215 58.614 56.400 -0.002 0.000 0.818 10 E CB -0.440 29.259 29.700 -0.003 0.000 0.758 10 E HN 0.348 8.707 8.360 -0.002 0.000 0.467 11 L N -0.583 120.638 121.223 -0.004 0.000 2.187 11 L HA -0.288 4.048 4.340 -0.007 0.000 0.213 11 L C 1.176 178.045 176.870 -0.003 0.000 1.100 11 L CA 2.553 57.390 54.840 -0.005 0.000 0.765 11 L CB -0.080 41.975 42.059 -0.006 0.000 0.904 11 L HN -0.086 8.122 8.230 -0.004 0.019 0.437 12 R N -1.553 118.947 120.500 -0.000 0.000 2.159 12 R HA -0.340 4.002 4.340 0.004 0.000 0.237 12 R C 1.299 177.601 176.300 0.003 0.000 1.131 12 R CA 2.655 58.757 56.100 0.003 0.000 0.982 12 R CB -0.697 29.605 30.300 0.004 0.000 0.868 12 R HN -0.517 7.620 8.270 -0.000 0.132 0.453 13 A N -2.275 120.546 122.820 0.001 0.000 2.044 13 A HA 0.070 4.391 4.320 0.002 0.000 0.213 13 A C 0.908 178.492 177.584 -0.001 0.000 1.169 13 A CA 1.913 53.951 52.037 0.001 0.000 0.724 13 A CB 0.423 19.424 19.000 0.000 0.000 0.840 13 A HN -0.269 7.725 8.150 -0.000 0.156 0.463 14 Q N -1.757 118.041 119.800 -0.003 0.000 2.230 14 Q HA -0.238 4.099 4.340 -0.006 0.000 0.202 14 Q C 1.815 177.810 176.000 -0.009 0.000 0.963 14 Q CA 2.818 58.617 55.803 -0.007 0.000 0.866 14 Q CB 0.509 29.242 28.738 -0.009 0.000 0.931 14 Q HN -0.626 7.539 8.270 -0.003 0.103 0.452 15 Q N -3.646 116.150 119.800 -0.007 0.000 2.399 15 Q HA 0.032 4.363 4.340 -0.015 0.000 0.307 15 Q C -0.311 175.692 176.000 0.004 0.000 0.933 15 Q CA 0.076 55.874 55.803 -0.007 0.000 0.995 15 Q CB -0.440 28.294 28.738 -0.008 0.000 1.191 15 Q HN -0.403 7.842 8.270 -0.004 0.022 0.426 16 E N -1.652 118.551 120.200 0.004 0.000 2.564 16 E HA 0.036 4.395 4.350 0.014 0.000 0.203 16 E C -0.520 176.085 176.600 0.008 0.000 0.867 16 E CA 0.955 57.360 56.400 0.009 0.000 1.250 16 E CB 2.461 32.166 29.700 0.008 0.000 1.215 16 E HN -0.551 7.717 8.360 0.000 0.092 0.566 17 A N -1.264 121.559 122.820 0.004 0.000 2.013 17 A HA 0.186 4.509 4.320 0.006 0.000 0.204 17 A C 1.610 179.194 177.584 0.001 0.000 1.262 17 A CA 1.782 53.821 52.037 0.004 0.000 0.800 17 A CB 0.893 19.894 19.000 0.002 0.000 0.909 17 A HN -0.164 7.987 8.150 0.002 0.000 0.472 18 E N -0.682 119.517 120.200 -0.003 0.000 2.086 18 E HA -0.130 4.217 4.350 -0.006 0.000 0.190 18 E C 1.060 177.653 176.600 -0.013 0.000 0.975 18 E CA 2.137 58.532 56.400 -0.008 0.000 0.813 18 E CB 0.379 30.073 29.700 -0.010 0.000 0.768 18 E HN -0.105 8.253 8.360 -0.003 0.000 0.457 19 A N -2.668 120.143 122.820 -0.016 0.000 2.797 19 A HA 0.172 4.468 4.320 -0.040 0.000 0.287 19 A C -1.224 176.357 177.584 -0.005 0.000 1.369 19 A CA -0.331 51.689 52.037 -0.029 0.000 0.968 19 A CB -1.149 17.823 19.000 -0.047 0.000 1.069 19 A HN -0.541 7.602 8.150 -0.012 0.000 0.571 20 A N -2.280 120.545 122.820 0.009 0.000 1.633 20 A HA 0.025 4.374 4.320 0.048 0.000 0.212 20 A C -0.062 177.537 177.584 0.025 0.000 1.823 20 A CA 0.996 53.050 52.037 0.028 0.000 1.343 20 A CB 0.802 19.818 19.000 0.026 0.000 1.309 20 A HN -0.376 7.679 8.150 0.003 0.096 0.404 21 Q N -1.482 118.326 119.800 0.014 0.000 2.083 21 Q HA -0.228 4.121 4.340 0.014 0.000 0.198 21 Q C 2.998 179.004 176.000 0.010 0.000 0.969 21 Q CA 3.204 59.014 55.803 0.011 0.000 0.838 21 Q CB 0.336 29.078 28.738 0.007 0.000 0.900 21 Q HN -0.530 7.746 8.270 0.010 0.000 0.436 22 R N -2.063 118.440 120.500 0.005 0.000 2.127 22 R HA -0.110 4.231 4.340 0.002 0.000 0.217 22 R C 1.334 177.636 176.300 0.003 0.000 1.074 22 R CA 0.825 56.925 56.100 0.001 0.000 0.991 22 R CB 0.042 30.338 30.300 -0.007 0.000 0.895 22 R HN -0.570 7.701 8.270 0.002 0.000 0.450 23 L N -0.997 120.231 121.223 0.008 0.000 2.851 23 L HA 0.263 4.613 4.340 0.016 0.000 0.237 23 L C -0.671 176.243 176.870 0.072 0.000 1.257 23 L CA -1.597 53.258 54.840 0.025 0.000 1.061 23 L CB -0.379 41.671 42.059 -0.014 0.000 1.372 23 L HN -0.090 8.143 8.230 0.006 0.000 0.493 24 S N 0.674 116.402 115.700 0.047 0.000 2.414 24 S HA -0.228 4.279 4.470 0.062 0.000 0.227 24 S C 1.650 176.275 174.600 0.042 0.000 1.022 24 S CA 2.902 61.130 58.200 0.047 0.000 0.958 24 S CB -0.158 63.058 63.200 0.027 0.000 0.797 24 S HN -0.358 7.870 8.310 0.029 0.100 0.493 25 E N 2.259 122.479 120.200 0.033 0.000 2.072 25 E HA -0.263 4.095 4.350 0.014 0.000 0.190 25 E C 1.933 178.552 176.600 0.032 0.000 0.982 25 E CA 2.994 59.407 56.400 0.021 0.000 0.803 25 E CB -0.233 29.473 29.700 0.010 0.000 0.755 25 E HN 0.023 8.401 8.360 0.029 0.000 0.453 26 E N -2.163 118.078 120.200 0.068 0.000 2.152 26 E HA -0.274 4.109 4.350 0.055 0.000 0.192 26 E C 1.761 178.460 176.600 0.165 0.000 0.983 26 E CA 2.577 59.049 56.400 0.120 0.000 0.818 26 E CB -0.139 29.655 29.700 0.156 0.000 0.758 26 E HN 0.212 8.612 8.360 0.066 0.000 0.467 27 K N -0.177 120.339 120.400 0.193 0.000 2.062 27 K HA -0.250 3.939 4.320 -0.218 0.000 0.205 27 K C 1.725 178.274 176.600 -0.086 0.000 1.051 27 K CA 3.109 59.432 56.287 0.060 0.000 0.941 27 K CB -0.130 32.490 32.500 0.199 0.000 0.719 27 K HN -0.327 8.036 8.250 0.187 0.000 0.440 28 A N -1.961 120.844 122.820 -0.024 0.000 1.972 28 A HA -0.218 4.077 4.320 -0.042 0.000 0.219 28 A C 1.927 179.476 177.584 -0.059 0.000 1.169 28 A CA 2.504 54.519 52.037 -0.037 0.000 0.635 28 A CB -0.544 18.448 19.000 -0.014 0.000 0.810 28 A HN -0.346 7.814 8.150 0.016 0.000 0.446 29 Q N -2.674 117.090 119.800 -0.060 0.000 2.212 29 Q HA -0.131 4.179 4.340 -0.049 0.000 0.199 29 Q C 1.954 177.891 176.000 -0.105 0.000 0.950 29 Q CA 2.304 58.070 55.803 -0.062 0.000 0.863 29 Q CB 0.437 29.153 28.738 -0.037 0.000 0.944 29 Q HN -0.452 7.773 8.270 -0.042 0.020 0.465 30 A N -0.558 122.142 122.820 -0.199 0.000 2.016 30 A HA -0.057 4.144 4.320 -0.197 0.000 0.217 30 A C 1.141 178.557 177.584 -0.280 0.000 1.162 30 A CA 1.956 53.800 52.037 -0.321 0.000 0.662 30 A CB -0.274 18.240 19.000 -0.811 0.000 0.812 30 A HN -0.380 7.554 8.150 -0.203 0.095 0.450 31 S N -2.914 112.646 115.700 -0.235 0.000 2.602 31 S HA 0.014 4.386 4.470 -0.163 0.000 0.246 31 S C -0.583 173.959 174.600 -0.097 0.000 1.009 31 S CA 0.011 58.116 58.200 -0.158 0.000 1.052 31 S CB 0.115 63.235 63.200 -0.133 0.000 0.778 31 S HN -0.240 7.912 8.310 -0.225 0.023 0.455 32 A N 0.749 123.516 122.820 -0.087 0.000 1.853 32 A HA 0.197 4.487 4.320 -0.049 0.000 0.204 32 A C -0.891 176.666 177.584 -0.046 0.000 1.724 32 A CA 0.127 52.130 52.037 -0.056 0.000 1.105 32 A CB 1.598 20.570 19.000 -0.046 0.000 1.101 32 A HN -0.682 7.305 8.150 -0.104 0.101 0.495 33 I N 1.354 121.896 120.570 -0.047 0.000 2.587 33 I HA -0.295 3.862 4.170 -0.023 0.000 0.284 33 I C -0.098 176.000 176.117 -0.032 0.000 1.134 33 I CA 1.227 62.509 61.300 -0.030 0.000 1.410 33 I CB -0.300 37.689 38.000 -0.018 0.000 1.392 33 I HN -0.760 7.415 8.210 -0.059 0.000 0.545 34 S N 7.783 123.469 115.700 -0.024 0.000 2.624 34 S HA 0.033 4.484 4.470 -0.032 0.000 0.263 34 S C -0.614 173.976 174.600 -0.017 0.000 1.287 34 S CA -0.643 57.542 58.200 -0.024 0.000 0.990 34 S CB 0.782 63.970 63.200 -0.019 0.000 0.950 34 S HN 0.157 8.455 8.310 -0.019 0.000 0.561 35 V N -0.085 119.818 119.914 -0.017 0.000 2.472 35 V HA -0.090 4.030 4.120 0.001 0.000 0.290 35 V C 0.192 176.284 176.094 -0.004 0.000 1.037 35 V CA -0.277 62.019 62.300 -0.007 0.000 0.908 35 V CB 0.724 32.541 31.823 -0.010 0.000 0.985 35 V HN -0.153 8.024 8.190 -0.021 0.000 0.454 36 G N 6.771 115.569 108.800 -0.003 0.000 2.248 36 G HA2 -0.344 3.661 3.960 -0.013 0.000 0.252 36 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.252 36 G C -1.334 173.557 174.900 -0.014 0.000 1.085 36 G CA 0.090 45.185 45.100 -0.009 0.000 0.845 36 G HN 0.556 8.714 8.290 -0.001 0.132 0.494 37 S N -1.201 114.489 115.700 -0.018 0.000 2.540 37 S HA 0.117 4.578 4.470 -0.015 0.000 0.275 37 S C -0.804 173.784 174.600 -0.020 0.000 1.123 37 S CA -0.731 57.459 58.200 -0.016 0.000 0.907 37 S CB 3.340 66.534 63.200 -0.011 0.000 1.081 37 S HN -0.741 7.625 8.310 -0.019 -0.068 0.476 38 R N 3.839 124.329 120.500 -0.016 0.000 2.484 38 R HA 0.199 4.743 4.340 -0.022 -0.218 0.293 38 R C -0.640 175.660 176.300 -0.001 0.000 1.023 38 R CA -0.278 55.815 56.100 -0.012 0.000 1.037 38 R CB -0.732 29.565 30.300 -0.005 0.000 0.951 38 R HN 0.445 8.707 8.270 -0.013 0.000 0.418 39 C N 2.728 122.032 119.300 0.005 0.000 3.086 39 C HA 0.550 5.061 4.460 0.020 -0.039 0.311 39 C C -1.384 173.636 174.990 0.051 0.000 1.260 39 C CA -1.994 57.037 59.018 0.021 0.000 1.426 39 C CB 4.040 31.790 27.740 0.016 0.000 1.826 39 C HN 1.157 9.271 8.230 -0.003 0.114 0.474 40 E N 0.252 120.486 120.200 0.057 0.000 2.280 40 E HA 0.682 5.268 4.350 0.109 -0.171 0.264 40 E C -0.943 175.715 176.600 0.096 0.000 1.064 40 E CA -1.069 55.379 56.400 0.080 0.000 0.900 40 E CB 2.429 32.160 29.700 0.051 0.000 1.123 40 E HN 0.856 9.150 8.360 0.041 0.091 0.418 41 V N -2.182 117.803 119.914 0.118 0.000 2.888 41 V HA 0.467 4.798 4.120 0.099 -0.151 0.309 41 V C -1.403 174.738 176.094 0.078 0.000 1.114 41 V CA -1.464 60.908 62.300 0.121 0.000 0.940 41 V CB 3.737 35.686 31.823 0.211 0.000 1.021 41 V HN -0.428 7.830 8.190 0.114 0.000 0.426 42 R N 5.479 126.019 120.500 0.066 0.000 2.494 42 R HA 0.493 4.854 4.340 0.035 0.000 0.305 42 R C -2.069 174.264 176.300 0.054 0.000 0.959 42 R CA -1.327 54.800 56.100 0.046 0.000 0.864 42 R CB 2.263 32.584 30.300 0.034 0.000 1.159 42 R HN -0.159 8.154 8.270 0.072 0.000 0.446 43 A N 4.064 126.911 122.820 0.045 0.000 2.610 43 A HA 0.523 4.876 4.320 0.055 0.000 0.291 43 A C -2.556 175.052 177.584 0.040 0.000 1.086 43 A CA -1.165 50.903 52.037 0.052 0.000 0.677 43 A CB 1.618 20.659 19.000 0.068 0.000 1.278 43 A HN 0.099 8.269 8.150 0.034 0.000 0.414 44 P HA 0.041 4.480 4.420 0.031 0.000 0.245 44 P C -0.739 176.573 177.300 0.019 0.000 1.212 44 P CA -0.003 63.115 63.100 0.029 0.000 0.774 44 P CB 0.417 32.133 31.700 0.026 0.000 0.999 45 D N -0.791 119.620 120.400 0.019 0.000 2.120 45 D HA -0.217 4.401 4.640 -0.038 0.000 0.191 45 D C 0.499 176.794 176.300 -0.009 0.000 0.994 45 D CA 2.423 56.416 54.000 -0.011 0.000 0.838 45 D CB -0.152 40.646 40.800 -0.003 0.000 0.976 45 D HN 0.489 8.792 8.370 0.030 0.085 0.447 46 H N -3.575 115.475 119.070 -0.034 0.000 2.587 46 H HA 0.090 4.630 4.556 -0.026 0.000 0.133 46 H C -0.857 174.451 175.328 -0.034 0.000 1.140 46 H CA -0.047 55.980 56.048 -0.036 0.000 1.119 46 H CB 2.474 32.207 29.762 -0.048 0.000 0.844 46 H HN 0.070 8.407 8.280 0.095 0.000 0.265 47 S N -1.463 114.284 115.700 0.077 0.000 2.757 47 S HA 0.226 4.703 4.470 0.011 0.000 0.285 47 S C -1.582 173.000 174.600 -0.029 0.000 1.196 47 S CA -0.472 57.724 58.200 -0.006 0.000 0.856 47 S CB 2.102 65.262 63.200 -0.067 0.000 1.212 47 S HN -0.327 8.034 8.310 0.086 0.000 0.516 48 L N 1.201 122.406 121.223 -0.030 0.000 2.514 48 L HA -0.020 4.486 4.340 -0.012 -0.172 0.280 48 L C 0.515 177.350 176.870 -0.058 0.000 1.223 48 L CA 1.010 55.835 54.840 -0.025 0.000 0.864 48 L CB 0.335 42.389 42.059 -0.009 0.000 1.118 48 L HN 0.269 8.483 8.230 -0.026 0.000 0.494 49 R N 2.984 123.451 120.500 -0.055 0.000 2.930 49 R HA 0.421 4.691 4.340 -0.116 0.000 0.257 49 R C -1.817 174.537 176.300 0.090 0.000 1.107 49 R CA -1.355 54.684 56.100 -0.102 0.000 0.999 49 R CB 3.429 33.421 30.300 -0.513 0.000 1.209 49 R HN -0.032 8.233 8.270 -0.009 0.000 0.486 50 R N -1.091 119.525 120.500 0.193 0.000 2.483 50 R HA 0.350 4.791 4.340 0.168 0.000 0.303 50 R C -1.128 175.344 176.300 0.286 0.000 0.987 50 R CA -0.987 55.236 56.100 0.204 0.000 0.881 50 R CB 2.311 32.670 30.300 0.097 0.000 1.177 50 R HN 0.345 8.715 8.270 0.167 0.000 0.451 51 G N 2.408 111.289 108.800 0.136 0.000 2.921 51 G HA2 0.750 4.704 3.960 -0.075 0.000 0.291 51 G HA3 0.750 4.531 3.960 -0.401 -0.062 0.291 51 G C -2.731 172.101 174.900 -0.113 0.000 1.370 51 G CA -0.307 44.729 45.100 -0.107 0.000 0.847 51 G HN 0.447 8.811 8.290 0.125 0.000 0.532 52 T N 0.851 115.297 114.554 -0.179 0.000 2.863 52 T HA 0.560 5.067 4.350 -0.074 -0.202 0.285 52 T C -0.062 174.562 174.700 -0.126 0.000 1.009 52 T CA -1.165 60.865 62.100 -0.116 0.000 0.989 52 T CB 3.010 71.822 68.868 -0.093 0.000 1.004 52 T HN -0.295 7.782 8.240 -0.271 0.000 0.455 53 V N 5.093 124.970 119.914 -0.062 0.000 2.529 53 V HA -0.267 4.001 4.120 -0.026 -0.164 0.292 53 V C -0.105 175.988 176.094 -0.001 0.000 1.028 53 V CA 2.059 64.345 62.300 -0.023 0.000 1.074 53 V CB -0.273 31.553 31.823 0.004 0.000 0.958 53 V HN 0.314 8.478 8.190 -0.044 0.000 0.481 54 M N 7.573 127.200 119.600 0.045 0.000 2.879 54 M HA 0.107 4.640 4.480 0.088 0.000 0.241 54 M C -0.679 175.789 176.300 0.280 0.000 1.523 54 M CA 1.793 57.171 55.300 0.130 0.000 1.195 54 M CB 2.368 35.029 32.600 0.102 0.000 1.277 54 M HN 0.296 8.619 8.290 0.055 0.000 0.557 55 Y N -1.083 119.359 120.300 0.237 0.000 2.477 55 Y HA 0.146 4.838 4.550 0.238 0.000 0.347 55 Y C -2.786 173.268 175.900 0.257 0.000 0.981 55 Y CA 0.023 58.303 58.100 0.299 0.000 1.033 55 Y CB 3.529 42.285 38.460 0.494 0.000 1.245 55 Y HN -0.800 7.719 8.280 0.398 0.000 0.455 56 V N 6.229 126.122 119.914 -0.035 0.000 2.532 56 V HA 0.810 5.288 4.120 0.280 -0.190 0.294 56 V C -0.606 175.497 176.094 0.016 0.000 1.036 56 V CA -1.637 60.714 62.300 0.085 0.000 0.876 56 V CB 2.646 34.467 31.823 -0.004 0.000 1.012 56 V HN 0.226 8.058 8.190 -0.595 0.000 0.432 57 G N 5.549 114.535 108.800 0.310 0.000 2.367 57 G HA2 0.171 4.302 3.960 0.284 0.000 0.272 57 G HA3 0.171 4.322 3.960 0.318 0.000 0.272 57 G C -2.356 172.918 174.900 0.623 0.000 1.271 57 G CA 0.072 45.414 45.100 0.403 0.000 0.893 57 G HN 0.070 8.627 8.290 0.445 0.000 0.485 58 L N 0.559 122.093 121.223 0.520 0.000 2.476 58 L HA 0.624 5.302 4.340 0.244 -0.191 0.255 58 L C 0.462 177.471 176.870 0.231 0.000 1.218 58 L CA 0.472 55.484 54.840 0.286 0.000 0.819 58 L CB 1.001 43.132 42.059 0.120 0.000 1.119 58 L HN 0.211 8.725 8.230 0.473 0.000 0.485 59 T N -4.734 109.818 114.554 -0.002 0.000 2.742 59 T HA 0.357 4.713 4.350 0.009 0.000 0.282 59 T C -0.950 173.569 174.700 -0.302 0.000 1.025 59 T CA -2.026 59.912 62.100 -0.270 0.000 1.020 59 T CB 2.493 70.727 68.868 -1.057 0.000 1.317 59 T HN -0.186 8.042 8.240 -0.020 0.000 0.538 60 D N -0.028 120.129 120.400 -0.405 0.000 2.514 60 D HA 0.239 4.782 4.640 -0.162 0.000 0.249 60 D C 1.150 177.327 176.300 -0.206 0.000 1.036 60 D CA 1.873 55.743 54.000 -0.217 0.000 0.911 60 D CB 1.818 42.561 40.800 -0.096 0.000 1.145 60 D HN 0.002 8.044 8.370 -0.546 0.000 0.495 61 F N -3.457 116.416 119.950 -0.128 0.000 2.293 61 F HA 0.033 4.502 4.527 -0.097 0.000 0.297 61 F C 0.344 176.062 175.800 -0.137 0.000 1.089 61 F CA 0.744 58.657 58.000 -0.146 0.000 1.377 61 F CB 0.120 38.996 39.000 -0.206 0.000 1.051 61 F HN -0.175 7.636 8.300 -0.815 0.000 0.511 62 K N -1.652 118.412 120.400 -0.560 0.000 2.469 62 K HA 0.424 4.756 4.320 0.020 0.000 0.254 62 K C -2.762 173.787 176.600 -0.085 0.000 0.939 62 K CA -3.186 53.006 56.287 -0.159 0.000 0.812 62 K CB 2.953 35.469 32.500 0.027 0.000 1.301 62 K HN -0.592 6.821 8.250 -1.396 0.000 0.433 63 P HA 0.149 4.550 4.420 -0.031 0.000 0.307 63 P C -0.404 176.950 177.300 0.090 0.000 1.306 63 P CA -0.714 62.407 63.100 0.035 0.000 0.742 63 P CB 1.397 33.104 31.700 0.012 0.000 1.349 64 G N -2.151 106.603 108.800 -0.077 0.000 2.633 64 G HA2 -0.432 3.332 3.960 -0.328 0.000 0.263 64 G HA3 -0.432 3.513 3.960 -0.155 -0.077 0.263 64 G C -0.822 173.950 174.900 -0.212 0.000 1.310 64 G CA 0.360 45.339 45.100 -0.202 0.000 0.914 64 G HN 0.016 8.240 8.290 -0.110 0.000 0.569 65 Y N -2.186 118.074 120.300 -0.067 0.000 2.453 65 Y HA 0.111 4.858 4.550 0.128 -0.120 0.326 65 Y C -0.537 175.261 175.900 -0.170 0.000 1.186 65 Y CA -0.019 58.077 58.100 -0.007 0.000 1.200 65 Y CB 2.692 41.141 38.460 -0.018 0.000 1.247 65 Y HN -0.272 8.267 8.280 -0.129 -0.337 0.482 66 W N -3.277 118.159 121.300 0.227 0.000 3.062 66 W HA 0.219 4.969 4.660 0.151 0.000 0.336 66 W C -1.818 174.828 176.519 0.212 0.000 1.224 66 W CA -0.399 57.036 57.345 0.150 0.000 1.159 66 W CB 5.043 34.500 29.460 -0.006 0.000 1.454 66 W HN 0.676 9.083 8.180 0.545 0.101 0.569 67 V N -1.016 119.211 119.914 0.521 0.000 2.623 67 V HA 0.757 5.315 4.120 0.411 -0.192 0.304 67 V C -1.461 174.926 176.094 0.488 0.000 1.054 67 V CA -1.216 61.331 62.300 0.412 0.000 0.882 67 V CB 3.317 35.278 31.823 0.230 0.000 1.002 67 V HN 0.999 9.564 8.190 0.625 0.000 0.424 68 G N 5.444 114.533 108.800 0.480 0.000 2.325 68 G HA2 0.587 4.836 3.960 0.242 0.000 0.298 68 G HA3 0.587 4.817 3.960 0.449 0.000 0.298 68 G C -2.646 172.219 174.900 -0.059 0.000 1.134 68 G CA -1.264 44.011 45.100 0.291 0.000 0.876 68 G HN 0.970 9.446 8.290 0.497 0.113 0.452 69 V N 4.603 124.333 119.914 -0.307 0.000 2.686 69 V HA 0.679 4.813 4.120 -0.369 -0.235 0.306 69 V C -1.853 173.724 176.094 -0.861 0.000 1.065 69 V CA -1.339 60.681 62.300 -0.468 0.000 0.894 69 V CB 3.872 35.492 31.823 -0.338 0.000 1.004 69 V HN 0.008 7.996 8.190 -0.336 0.000 0.424 70 R N 4.272 124.300 120.500 -0.787 0.000 2.474 70 R HA 0.472 4.535 4.340 -0.769 -0.185 0.295 70 R C -1.216 174.676 176.300 -0.681 0.000 0.980 70 R CA -2.164 53.494 56.100 -0.736 0.000 0.934 70 R CB 3.303 33.300 30.300 -0.506 0.000 1.101 70 R HN -0.329 7.596 8.270 -0.575 0.000 0.469 71 Y N 3.118 123.376 120.300 -0.070 0.000 2.549 71 Y HA 0.291 4.955 4.550 -0.045 -0.141 0.339 71 Y C -0.042 175.829 175.900 -0.047 0.000 1.053 71 Y CA -0.921 57.162 58.100 -0.028 0.000 1.105 71 Y CB 2.267 40.742 38.460 0.025 0.000 1.258 71 Y HN 0.137 8.324 8.280 -0.154 0.000 0.478 72 D N 0.503 120.972 120.400 0.116 0.000 2.103 72 D HA -0.171 4.415 4.640 -0.090 0.000 0.199 72 D C 0.494 176.815 176.300 0.035 0.000 0.978 72 D CA 2.849 56.851 54.000 0.003 0.000 0.829 72 D CB 0.853 41.659 40.800 0.010 0.000 0.981 72 D HN 0.630 9.096 8.370 0.161 0.000 0.464 73 E N -1.329 118.955 120.200 0.141 0.000 2.280 73 E HA 0.344 4.811 4.350 0.196 0.000 0.261 73 E C -1.832 174.990 176.600 0.370 0.000 1.088 73 E CA -1.983 54.536 56.400 0.199 0.000 0.915 73 E CB 0.740 30.503 29.700 0.105 0.000 1.141 73 E HN -0.216 8.228 8.360 0.140 0.000 0.433 74 P HA 0.091 4.690 4.420 -0.058 -0.214 0.252 74 P C -1.552 175.766 177.300 0.031 0.000 1.694 74 P CA 0.231 63.391 63.100 0.100 0.000 1.163 74 P CB -0.942 30.741 31.700 -0.029 0.000 1.934 75 L N 0.896 122.166 121.223 0.079 0.000 3.288 75 L HA 0.250 4.555 4.340 -0.059 0.000 0.293 75 L C -0.301 176.559 176.870 -0.017 0.000 1.294 75 L CA -0.854 53.946 54.840 -0.067 0.000 1.006 75 L CB 0.026 41.916 42.059 -0.282 0.000 1.407 75 L HN 0.025 8.374 8.230 0.249 0.030 0.592 76 G N -1.347 107.510 108.800 0.095 0.000 2.705 76 G HA2 0.168 4.286 3.960 0.264 0.000 0.299 76 G HA3 0.168 4.176 3.960 0.170 0.054 0.299 76 G C -0.912 174.009 174.900 0.035 0.000 1.315 76 G CA -1.138 44.052 45.100 0.150 0.000 1.045 76 G HN -0.628 7.534 8.290 0.021 0.141 0.517 77 K N -2.689 117.735 120.400 0.040 0.000 2.485 77 K HA 0.232 4.543 4.320 -0.014 0.000 0.200 77 K C 0.122 176.719 176.600 -0.005 0.000 1.344 77 K CA 0.786 57.078 56.287 0.009 0.000 0.948 77 K CB 1.848 34.367 32.500 0.032 0.000 1.454 77 K HN 0.318 8.604 8.250 0.060 0.000 0.502 78 N N -0.076 118.630 118.700 0.010 0.000 2.538 78 N HA 0.026 4.759 4.740 -0.012 0.000 0.292 78 N C -1.653 173.890 175.510 0.055 0.000 1.262 78 N CA -0.082 52.977 53.050 0.015 0.000 0.976 78 N CB 2.388 40.916 38.487 0.068 0.000 1.161 78 N HN -0.458 7.927 8.380 0.009 0.000 0.598 79 D N -3.491 116.931 120.400 0.037 0.000 2.650 79 D HA 0.210 5.133 4.640 0.168 -0.182 0.265 79 D C 0.859 177.094 176.300 -0.107 0.000 1.339 79 D CA -1.401 52.635 54.000 0.059 0.000 0.816 79 D CB 0.851 41.665 40.800 0.024 0.000 1.091 79 D HN 0.248 8.621 8.370 0.005 0.000 0.483 80 G N 1.158 109.681 108.800 -0.462 0.000 2.900 80 G HA2 -0.431 1.833 3.960 -2.827 0.000 0.223 80 G HA3 -0.431 2.763 3.960 -1.277 0.000 0.223 80 G C -0.403 174.296 174.900 -0.334 0.000 1.293 80 G CA 0.762 45.084 45.100 -1.296 0.000 0.792 80 G HN 0.356 8.474 8.290 -0.188 0.059 0.527 81 S N 5.045 120.650 115.700 -0.159 0.000 2.411 81 S HA 0.483 5.147 4.470 -0.031 -0.212 0.294 81 S C -0.509 174.088 174.600 -0.004 0.000 1.115 81 S CA 0.423 58.592 58.200 -0.051 0.000 1.071 81 S CB 0.670 63.830 63.200 -0.067 0.000 0.967 81 S HN -0.450 7.671 8.310 -0.167 0.089 0.488 82 V N 5.875 125.825 119.914 0.061 0.000 2.407 82 V HA 0.142 4.216 4.120 -0.077 0.000 0.291 82 V C -0.434 175.684 176.094 0.039 0.000 1.018 82 V CA -1.137 61.153 62.300 -0.018 0.000 0.842 82 V CB 1.794 33.474 31.823 -0.238 0.000 0.996 82 V HN 0.961 9.144 8.190 0.140 0.091 0.426 83 N N 7.117 125.810 118.700 -0.011 0.000 2.741 83 N HA -0.370 4.363 4.740 -0.011 0.000 0.250 83 N C -0.103 175.406 175.510 -0.001 0.000 1.115 83 N CA 0.483 53.537 53.050 0.007 0.000 0.724 83 N CB -0.293 38.226 38.487 0.052 0.000 1.090 83 N HN 0.955 9.308 8.380 -0.045 0.000 0.558 84 G N -4.288 104.501 108.800 -0.018 0.000 2.317 84 G HA2 -0.453 3.486 3.960 -0.037 0.000 0.227 84 G HA3 -0.453 3.488 3.960 -0.033 0.000 0.227 84 G C -0.924 173.938 174.900 -0.063 0.000 1.042 84 G CA -0.230 44.848 45.100 -0.035 0.000 0.623 84 G HN -0.093 8.159 8.290 -0.019 0.026 0.509 85 K N 3.087 123.447 120.400 -0.067 0.000 2.322 85 K HA -0.004 4.197 4.320 -0.199 0.000 0.283 85 K C -1.381 175.076 176.600 -0.238 0.000 1.042 85 K CA -0.035 56.143 56.287 -0.183 0.000 0.958 85 K CB 1.021 33.390 32.500 -0.219 0.000 0.984 85 K HN -0.398 7.742 8.250 -0.019 0.099 0.473 86 R N 4.557 124.856 120.500 -0.336 0.000 2.532 86 R HA 0.147 4.548 4.340 -0.163 -0.159 0.295 86 R C -0.904 175.096 176.300 -0.499 0.000 0.968 86 R CA -0.271 55.659 56.100 -0.283 0.000 0.916 86 R CB 2.056 32.257 30.300 -0.164 0.000 1.124 86 R HN 0.406 8.484 8.270 -0.321 0.000 0.463 87 Y N 2.718 122.880 120.300 -0.231 0.000 2.697 87 Y HA 0.011 4.340 4.550 -0.368 0.000 0.268 87 Y C -0.688 175.268 175.900 0.094 0.000 1.092 87 Y CA 1.422 59.396 58.100 -0.211 0.000 1.304 87 Y CB 2.434 40.815 38.460 -0.132 0.000 1.446 87 Y HN -0.243 7.991 8.280 -0.077 0.000 0.491 88 F N -6.207 113.925 119.950 0.304 0.000 2.712 88 F HA 0.286 4.935 4.527 0.203 0.000 0.367 88 F C -1.316 174.555 175.800 0.118 0.000 1.132 88 F CA -2.600 55.517 58.000 0.195 0.000 1.066 88 F CB 1.469 40.559 39.000 0.150 0.000 1.416 88 F HN -0.931 7.056 8.300 -0.522 0.000 0.515 89 E N 0.453 120.922 120.200 0.448 0.000 2.141 89 E HA 0.338 4.785 4.350 0.162 0.000 0.259 89 E C -0.960 175.839 176.600 0.331 0.000 0.883 89 E CA -0.177 56.384 56.400 0.268 0.000 0.744 89 E CB -0.010 29.782 29.700 0.155 0.000 1.150 89 E HN 0.258 8.913 8.360 0.490 0.000 0.420 90 C N 2.180 121.678 119.300 0.330 0.000 3.176 90 C HA 0.069 4.633 4.460 0.174 0.000 0.343 90 C C -1.538 173.617 174.990 0.275 0.000 1.332 90 C CA -0.661 58.527 59.018 0.285 0.000 1.200 90 C CB 1.979 29.895 27.740 0.293 0.000 1.440 90 C HN 0.208 8.588 8.230 0.249 0.000 0.458 91 Q N -0.063 119.911 119.800 0.290 0.000 2.527 91 Q HA -0.038 4.410 4.340 0.180 0.000 0.189 91 Q C -0.330 175.823 176.000 0.256 0.000 1.116 91 Q CA 0.413 56.384 55.803 0.280 0.000 1.169 91 Q CB 1.019 29.973 28.738 0.360 0.000 1.211 91 Q HN 0.047 8.484 8.270 0.277 0.000 0.649 92 A N -2.162 120.716 122.820 0.096 0.000 2.286 92 A HA 0.033 4.540 4.320 0.043 -0.162 0.286 92 A C -0.348 177.095 177.584 -0.235 0.000 1.097 92 A CA -0.054 51.972 52.037 -0.018 0.000 0.821 92 A CB 0.812 19.787 19.000 -0.042 0.000 1.076 92 A HN 0.030 8.228 8.150 0.080 0.000 0.490 93 K N -2.804 117.486 120.400 -0.182 0.000 3.117 93 K HA -0.374 3.946 4.320 -0.127 -0.077 0.269 93 K C -0.865 175.506 176.600 -0.383 0.000 1.098 93 K CA 1.928 58.050 56.287 -0.275 0.000 0.785 93 K CB -1.965 30.318 32.500 -0.361 0.000 1.242 93 K HN 0.205 8.410 8.250 -0.076 0.000 0.491 94 Y N -4.589 115.757 120.300 0.078 0.000 2.856 94 Y HA 0.295 4.932 4.550 0.143 0.000 0.252 94 Y C 0.469 176.356 175.900 -0.023 0.000 1.145 94 Y CA -0.137 58.008 58.100 0.076 0.000 1.204 94 Y CB 3.296 41.775 38.460 0.032 0.000 1.403 94 Y HN -0.730 7.584 8.280 0.073 0.010 0.462 95 G N -0.500 108.321 108.800 0.036 0.000 2.741 95 G HA2 0.213 3.989 3.960 -0.631 0.000 0.336 95 G HA3 0.213 3.667 3.960 -0.844 0.000 0.336 95 G C -2.245 172.489 174.900 -0.277 0.000 1.022 95 G CA -1.207 43.641 45.100 -0.422 0.000 1.193 95 G HN -0.409 7.990 8.290 0.182 0.000 0.455 96 A N 4.199 126.929 122.820 -0.151 0.000 2.332 96 A HA 0.210 4.523 4.320 -0.011 0.000 0.258 96 A C -1.886 175.615 177.584 -0.138 0.000 1.087 96 A CA -1.262 50.770 52.037 -0.008 0.000 0.802 96 A CB 1.553 20.730 19.000 0.297 0.000 1.042 96 A HN -0.222 7.859 8.150 -0.116 0.000 0.489 97 F N -0.220 119.847 119.950 0.195 0.000 2.382 97 F HA 0.479 5.297 4.527 0.265 -0.132 0.361 97 F C -0.004 176.084 175.800 0.479 0.000 1.109 97 F CA -2.125 56.032 58.000 0.262 0.000 1.031 97 F CB 1.391 40.433 39.000 0.069 0.000 1.234 97 F HN 0.044 8.489 8.300 0.242 0.000 0.445 98 V N -1.146 119.158 119.914 0.650 0.000 3.204 98 V HA 0.407 4.841 4.120 0.523 0.000 0.316 98 V C -2.226 174.048 176.094 0.300 0.000 1.160 98 V CA -3.276 59.302 62.300 0.464 0.000 1.044 98 V CB 3.301 35.283 31.823 0.266 0.000 1.136 98 V HN 0.389 8.914 8.190 0.557 0.000 0.455 99 K N -1.624 118.769 120.400 -0.012 0.000 2.156 99 K HA 0.493 4.689 4.320 -0.206 0.000 0.250 99 K C -0.655 175.917 176.600 -0.047 0.000 0.955 99 K CA -3.534 52.642 56.287 -0.186 0.000 0.855 99 K CB -1.107 31.151 32.500 -0.403 0.000 1.101 99 K HN 0.063 8.318 8.250 0.008 0.000 0.434 100 P HA -0.248 4.178 4.420 0.011 0.000 0.215 100 P C 1.293 178.583 177.300 -0.016 0.000 1.163 100 P CA 3.057 66.149 63.100 -0.012 0.000 0.894 100 P CB 0.088 31.772 31.700 -0.026 0.000 0.791 101 S N -4.538 111.141 115.700 -0.035 0.000 2.440 101 S HA -0.272 4.212 4.470 -0.017 -0.025 0.238 101 S C 0.572 175.164 174.600 -0.013 0.000 1.010 101 S CA 2.788 60.973 58.200 -0.026 0.000 0.972 101 S CB -0.466 62.711 63.200 -0.038 0.000 0.774 101 S HN 0.179 8.429 8.310 -0.055 0.028 0.501 102 A N -1.489 121.324 122.820 -0.011 0.000 2.195 102 A HA 0.063 4.393 4.320 0.017 0.000 0.210 102 A C -1.064 176.546 177.584 0.043 0.000 1.165 102 A CA 0.000 52.048 52.037 0.018 0.000 0.806 102 A CB 0.742 19.757 19.000 0.025 0.000 0.847 102 A HN -0.002 7.933 8.150 -0.029 0.198 0.482 103 V N -2.218 117.720 119.914 0.039 0.000 2.863 103 V HA 0.300 4.563 4.120 0.070 -0.101 0.307 103 V C 0.088 176.202 176.094 0.034 0.000 1.061 103 V CA -0.525 61.806 62.300 0.051 0.000 1.024 103 V CB 1.455 33.310 31.823 0.054 0.000 1.049 103 V HN -0.392 7.598 8.190 0.022 0.213 0.471 104 T N 6.777 121.353 114.554 0.037 0.000 3.066 104 T HA 0.233 4.594 4.350 0.017 0.000 0.318 104 T C -1.556 173.157 174.700 0.022 0.000 0.979 104 T CA -0.974 61.141 62.100 0.025 0.000 1.025 104 T CB 1.494 70.378 68.868 0.026 0.000 1.002 104 T HN 0.624 8.892 8.240 0.047 0.000 0.453 105 V N 7.047 126.969 119.914 0.013 0.000 2.521 105 V HA -0.274 3.852 4.120 0.010 0.000 0.286 105 V C 0.061 176.159 176.094 0.007 0.000 1.034 105 V CA 0.950 63.255 62.300 0.008 0.000 1.045 105 V CB -0.654 31.170 31.823 0.001 0.000 0.974 105 V HN 0.429 8.625 8.190 0.009 0.000 0.480 106 G N 7.238 116.042 108.800 0.008 0.000 2.748 106 G HA2 0.198 4.162 3.960 0.006 0.000 0.204 106 G HA3 0.198 4.164 3.960 0.009 0.000 0.204 106 G C -0.316 174.585 174.900 0.003 0.000 1.095 106 G CA 0.147 45.251 45.100 0.007 0.000 0.775 106 G HN 0.161 8.456 8.290 0.008 0.000 0.531 107 D N 0.612 121.013 120.400 0.001 0.000 2.381 107 D HA 0.303 4.942 4.640 -0.002 0.000 0.245 107 D C -1.269 175.029 176.300 -0.004 0.000 1.297 107 D CA 0.239 54.238 54.000 -0.002 0.000 0.931 107 D CB 1.364 42.163 40.800 -0.002 0.000 1.334 107 D HN -0.553 7.818 8.370 0.002 0.000 0.535 108 S N 1.653 117.350 115.700 -0.005 0.000 2.433 108 S HA -0.011 4.455 4.470 -0.008 0.000 0.216 108 S C 0.204 174.800 174.600 -0.007 0.000 1.031 108 S CA 0.897 59.092 58.200 -0.007 0.000 0.931 108 S CB 1.136 64.331 63.200 -0.008 0.000 0.875 108 S HN 0.205 8.513 8.310 -0.004 0.000 0.553 109 G N -1.335 107.461 108.800 -0.007 0.000 2.384 109 G HA2 0.113 4.070 3.960 -0.006 0.000 0.300 109 G HA3 0.113 4.069 3.960 -0.007 0.000 0.300 109 G C -2.385 172.511 174.900 -0.006 0.000 1.582 109 G CA -0.423 44.673 45.100 -0.007 0.000 0.875 109 G HN -0.767 7.519 8.290 -0.007 0.000 0.628 110 P HA 0.021 4.438 4.420 -0.005 0.000 0.221 110 P C -0.725 176.572 177.300 -0.006 0.000 1.150 110 P CA 0.998 64.095 63.100 -0.005 0.000 0.800 110 P CB 0.967 32.664 31.700 -0.005 0.000 0.787 111 S N -4.214 111.482 115.700 -0.006 0.000 3.798 111 S HA 0.021 4.486 4.470 -0.007 0.000 0.227 111 S C 0.031 174.626 174.600 -0.008 0.000 1.126 111 S CA 0.722 58.917 58.200 -0.007 0.000 1.030 111 S CB 0.111 63.308 63.200 -0.006 0.000 1.189 111 S HN -0.554 7.725 8.310 -0.006 0.027 0.464 112 S N 0.049 115.744 115.700 -0.007 0.000 3.171 112 S HA 0.170 4.634 4.470 -0.009 0.000 0.258 112 S C 0.222 174.817 174.600 -0.007 0.000 1.083 112 S CA 0.308 58.503 58.200 -0.008 0.000 0.801 112 S CB 0.924 64.120 63.200 -0.007 0.000 0.831 112 S HN -0.173 8.133 8.310 -0.006 0.000 0.462 113 G N 0.000 108.796 108.800 -0.006 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 113 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 113 G HN 0.000 8.287 8.290 -0.006 0.000 0.925