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 1x5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPG NRENKEKKVF ISLVGSRGLG CSISSGPIQK PGIFISHVKP DATA SEQUENCE GSLSAEVGLE IGDQIVEVNG VDFSNLDHKE AVNVLKSSRS LTISIVAAAG DATA SEQUENCE RELFMTDRSG PSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.929 116.626 115.700 -0.004 0.000 2.545 2 S HA 0.627 5.095 4.470 -0.004 0.000 0.259 2 S C -1.127 173.471 174.600 -0.004 0.000 1.092 2 S CA -0.420 57.778 58.200 -0.004 0.000 1.054 2 S CB 1.769 64.967 63.200 -0.003 0.000 1.146 2 S HN 0.409 8.717 8.310 -0.004 0.000 0.447 3 S N 3.205 118.903 115.700 -0.004 0.000 2.561 3 S HA 0.084 4.552 4.470 -0.003 0.000 0.292 3 S C -0.941 173.657 174.600 -0.004 0.000 1.107 3 S CA 0.567 58.765 58.200 -0.004 0.000 0.969 3 S CB 0.768 63.966 63.200 -0.004 0.000 1.150 3 S HN 0.308 8.616 8.310 -0.004 0.000 0.451 4 G N 2.012 110.810 108.800 -0.003 0.000 2.495 4 G HA2 0.342 4.300 3.960 -0.004 0.000 0.318 4 G HA3 0.342 4.300 3.960 -0.003 0.000 0.318 4 G C -1.143 173.755 174.900 -0.003 0.000 1.257 4 G CA -0.131 44.967 45.100 -0.003 0.000 0.962 4 G HN 0.025 8.313 8.290 -0.003 0.000 0.483 5 S N 0.065 115.763 115.700 -0.003 0.000 2.594 5 S HA 0.195 4.663 4.470 -0.003 0.000 0.296 5 S C 0.534 175.132 174.600 -0.003 0.000 1.124 5 S CA -0.199 57.999 58.200 -0.003 0.000 1.011 5 S CB 1.887 65.085 63.200 -0.003 0.000 1.016 5 S HN 0.138 8.446 8.310 -0.004 0.000 0.485 6 S N 4.475 120.173 115.700 -0.002 0.000 2.446 6 S HA 0.092 4.561 4.470 -0.002 0.000 0.225 6 S C 0.421 175.020 174.600 -0.002 0.000 1.016 6 S CA 0.129 58.328 58.200 -0.002 0.000 0.943 6 S CB 0.188 63.387 63.200 -0.002 0.000 0.786 6 S HN 0.389 8.698 8.310 -0.002 0.000 0.508 7 G N 1.207 110.006 108.800 -0.002 0.000 2.901 7 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.654 7 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.654 7 G C -1.795 173.104 174.900 -0.001 0.000 1.550 7 G CA -0.612 44.487 45.100 -0.002 0.000 0.978 7 G HN -0.105 8.184 8.290 -0.002 0.000 0.566 8 S N 1.355 117.054 115.700 -0.001 0.000 2.423 8 S HA 0.276 4.746 4.470 -0.001 0.000 0.317 8 S C -0.823 173.777 174.600 -0.000 0.000 1.065 8 S CA -1.227 56.973 58.200 -0.000 0.000 1.111 8 S CB 0.091 63.291 63.200 -0.000 0.000 0.968 8 S HN -0.023 8.287 8.310 -0.001 0.000 0.474 9 P HA 0.431 4.851 4.420 0.000 0.000 0.277 9 P C -1.604 175.696 177.300 0.000 0.000 1.276 9 P CA -0.606 62.494 63.100 -0.000 0.000 0.788 9 P CB 0.702 32.402 31.700 -0.000 0.000 1.114 10 G N -0.701 108.099 108.800 0.000 0.000 2.344 10 G HA2 0.111 4.071 3.960 0.000 0.000 0.252 10 G HA3 0.111 4.071 3.960 0.000 0.000 0.252 10 G C -1.367 173.533 174.900 0.000 0.000 1.415 10 G CA -0.444 44.656 45.100 0.000 0.000 1.224 10 G HN 0.810 9.100 8.290 0.000 0.000 0.616 11 N N -0.388 118.312 118.700 0.000 0.000 2.504 11 N HA 0.699 5.439 4.740 -0.000 0.000 0.268 11 N C -1.311 174.199 175.510 0.000 0.000 1.184 11 N CA -1.018 52.032 53.050 0.000 0.000 0.875 11 N CB 2.007 40.495 38.487 0.000 0.000 1.630 11 N HN 0.106 8.486 8.380 0.000 0.000 0.486 12 R N 0.675 121.174 120.500 -0.000 0.000 3.039 12 R HA 0.226 4.566 4.340 0.000 0.000 0.264 12 R C -1.802 174.498 176.300 -0.000 0.000 1.708 12 R CA 0.456 56.556 56.100 0.000 0.000 1.134 12 R CB 0.935 31.235 30.300 0.000 0.000 1.386 12 R HN 0.576 8.846 8.270 -0.001 0.000 0.477 13 E N 1.261 121.461 120.200 -0.000 0.000 2.430 13 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 13 E C -1.422 175.178 176.600 -0.001 0.000 1.003 13 E CA -0.078 56.321 56.400 -0.001 0.000 0.801 13 E CB 3.113 32.812 29.700 -0.003 0.000 1.313 13 E HN 0.081 8.441 8.360 -0.000 0.000 0.459 14 N N 0.088 118.787 118.700 -0.000 0.000 2.690 14 N HA 0.037 4.777 4.740 0.000 0.000 0.262 14 N C -0.882 174.629 175.510 0.000 0.000 0.936 14 N CA 0.514 53.564 53.050 0.001 0.000 0.990 14 N CB 1.165 39.654 38.487 0.003 0.000 1.677 14 N HN 0.104 8.484 8.380 -0.000 0.000 0.826 15 K N 0.532 120.933 120.400 0.001 0.000 2.132 15 K HA -0.066 4.256 4.320 0.004 0.000 0.240 15 K C -0.938 175.658 176.600 -0.005 0.000 1.036 15 K CA -0.055 56.233 56.287 0.002 0.000 0.888 15 K CB 0.480 32.983 32.500 0.005 0.000 1.071 15 K HN -0.301 7.951 8.250 0.002 0.000 0.502 16 E N -2.761 117.434 120.200 -0.008 0.000 3.301 16 E HA -0.431 4.118 4.350 -0.024 -0.213 0.171 16 E C -1.334 175.253 176.600 -0.023 0.000 2.011 16 E CA 1.188 57.576 56.400 -0.019 0.000 0.763 16 E CB -1.334 28.355 29.700 -0.019 0.000 1.050 16 E HN 0.220 8.578 8.360 -0.004 0.000 0.342 17 K N 1.002 121.385 120.400 -0.028 0.000 2.203 17 K HA 0.295 4.602 4.320 -0.023 0.000 0.251 17 K C -1.428 175.145 176.600 -0.045 0.000 0.944 17 K CA -1.313 54.957 56.287 -0.028 0.000 0.829 17 K CB 3.057 35.546 32.500 -0.019 0.000 1.125 17 K HN 0.341 8.470 8.250 -0.030 0.103 0.430 18 K N 4.130 124.505 120.400 -0.041 0.000 2.263 18 K HA 0.262 4.655 4.320 -0.094 -0.129 0.272 18 K C -0.703 175.873 176.600 -0.041 0.000 1.033 18 K CA -0.806 55.443 56.287 -0.063 0.000 0.884 18 K CB 0.899 33.363 32.500 -0.061 0.000 1.107 18 K HN 0.220 8.454 8.250 -0.027 0.000 0.460 19 V N 4.069 123.943 119.914 -0.067 0.000 2.407 19 V HA 0.311 4.444 4.120 0.022 0.000 0.291 19 V C -2.029 174.055 176.094 -0.017 0.000 1.018 19 V CA -1.609 60.679 62.300 -0.021 0.000 0.842 19 V CB 1.363 33.168 31.823 -0.031 0.000 0.996 19 V HN 1.229 9.229 8.190 -0.112 0.122 0.426 20 F N 8.193 128.110 119.950 -0.055 0.000 2.371 20 F HA 0.508 5.177 4.527 -0.069 -0.183 0.363 20 F C -0.396 175.374 175.800 -0.050 0.000 1.122 20 F CA -1.957 56.010 58.000 -0.056 0.000 1.129 20 F CB 1.062 40.035 39.000 -0.044 0.000 1.173 20 F HN 0.348 8.776 8.300 0.213 0.000 0.489 21 I N 7.444 128.183 120.570 0.282 0.000 2.315 21 I HA 0.146 4.380 4.170 0.108 0.000 0.291 21 I C -1.220 175.000 176.117 0.171 0.000 1.006 21 I CA -1.477 59.913 61.300 0.150 0.000 1.265 21 I CB 0.903 38.935 38.000 0.053 0.000 1.387 21 I HN 0.776 9.099 8.210 0.188 0.000 0.475 22 S N 6.322 122.068 115.700 0.077 0.000 2.456 22 S HA 0.141 4.755 4.470 0.056 -0.111 0.316 22 S C -0.826 173.783 174.600 0.016 0.000 1.089 22 S CA -1.856 56.359 58.200 0.025 0.000 1.101 22 S CB 1.065 64.231 63.200 -0.056 0.000 0.995 22 S HN 0.436 8.775 8.310 0.048 0.000 0.468 23 L N 9.419 130.654 121.223 0.020 0.000 2.598 23 L HA 0.195 4.542 4.340 0.013 0.000 0.241 23 L C -1.190 175.683 176.870 0.004 0.000 1.244 23 L CA -1.187 53.662 54.840 0.014 0.000 1.198 23 L CB -2.436 39.636 42.059 0.022 0.000 1.448 23 L HN -0.333 7.779 8.230 0.030 0.136 0.406 24 V N -3.674 116.237 119.914 -0.005 0.000 3.141 24 V HA 0.383 4.499 4.120 -0.006 0.000 0.312 24 V C -0.057 176.030 176.094 -0.011 0.000 1.157 24 V CA -2.026 60.268 62.300 -0.011 0.000 1.041 24 V CB 3.174 34.984 31.823 -0.022 0.000 1.071 24 V HN -0.676 7.464 8.190 -0.008 0.045 0.441 25 G N -0.110 108.683 108.800 -0.011 0.000 2.649 25 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.281 25 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.281 25 G C -0.438 174.459 174.900 -0.006 0.000 1.325 25 G CA -0.164 44.930 45.100 -0.009 0.000 0.916 25 G HN -0.034 8.249 8.290 -0.011 0.000 0.562 26 S N 1.678 117.375 115.700 -0.005 0.000 3.455 26 S HA 0.035 4.505 4.470 -0.000 0.000 0.288 26 S C -0.802 173.797 174.600 -0.002 0.000 1.231 26 S CA 0.407 58.606 58.200 -0.002 0.000 1.031 26 S CB -0.696 62.502 63.200 -0.002 0.000 1.570 26 S HN -0.159 8.147 8.310 -0.007 0.000 0.519 27 R N 6.116 126.616 120.500 0.000 0.000 3.321 27 R HA 0.109 4.450 4.340 0.003 0.000 0.285 27 R C -2.579 173.724 176.300 0.005 0.000 1.149 27 R CA 0.698 56.799 56.100 0.002 0.000 1.191 27 R CB 2.596 32.894 30.300 -0.002 0.000 1.276 27 R HN -0.324 7.933 8.270 0.001 0.014 0.429 28 G N 3.129 111.934 108.800 0.009 0.000 2.643 28 G HA2 0.267 4.235 3.960 0.013 0.000 0.305 28 G HA3 0.267 4.235 3.960 0.014 0.000 0.305 28 G C -1.035 173.874 174.900 0.016 0.000 1.387 28 G CA -1.125 43.983 45.100 0.013 0.000 0.982 28 G HN 0.248 8.544 8.290 0.009 0.000 0.501 29 L N 2.224 123.457 121.223 0.017 0.000 2.581 29 L HA -0.348 4.081 4.340 0.015 -0.079 0.299 29 L C 0.588 177.473 176.870 0.025 0.000 1.261 29 L CA 1.670 56.521 54.840 0.018 0.000 0.866 29 L CB 0.833 42.903 42.059 0.018 0.000 1.113 29 L HN 0.383 8.624 8.230 0.017 0.000 0.514 30 G N 2.237 111.054 108.800 0.028 0.000 5.021 30 G HA2 0.193 4.182 3.960 0.047 0.000 0.254 30 G HA3 0.193 4.181 3.960 0.046 0.000 0.254 30 G C -1.885 173.054 174.900 0.065 0.000 0.932 30 G CA 0.105 45.232 45.100 0.046 0.000 0.743 30 G HN 0.373 8.676 8.290 0.021 0.000 0.441 31 C N -1.048 118.281 119.300 0.048 0.000 2.435 31 C HA 0.859 5.498 4.460 0.074 -0.135 0.333 31 C C -1.227 173.804 174.990 0.069 0.000 1.202 31 C CA -3.860 55.188 59.018 0.050 0.000 1.830 31 C CB 3.091 30.834 27.740 0.005 0.000 2.326 31 C HN -0.400 7.851 8.230 0.035 0.000 0.507 32 S N 1.443 117.197 115.700 0.089 0.000 2.525 32 S HA 0.369 4.904 4.470 0.108 0.000 0.290 32 S C -1.249 173.419 174.600 0.114 0.000 1.152 32 S CA -0.851 57.414 58.200 0.109 0.000 1.072 32 S CB 0.979 64.252 63.200 0.123 0.000 1.027 32 S HN 0.711 8.958 8.310 0.096 0.120 0.500 33 I N 0.139 120.804 120.570 0.158 0.000 2.562 33 I HA 0.886 5.351 4.170 0.199 -0.175 0.301 33 I C -1.349 174.967 176.117 0.330 0.000 1.003 33 I CA -2.452 58.968 61.300 0.201 0.000 1.127 33 I CB 3.813 41.881 38.000 0.114 0.000 1.304 33 I HN 0.299 8.610 8.210 0.170 0.000 0.446 34 S N 4.196 120.134 115.700 0.395 0.000 2.671 34 S HA 0.419 5.104 4.470 0.358 0.000 0.299 34 S C -1.053 173.779 174.600 0.386 0.000 1.116 34 S CA -1.941 56.494 58.200 0.392 0.000 0.912 34 S CB 2.002 65.454 63.200 0.420 0.000 1.130 34 S HN 1.054 9.512 8.310 0.438 0.115 0.501 35 S N 1.157 117.012 115.700 0.257 0.000 2.437 35 S HA 0.742 5.581 4.470 0.308 -0.184 0.305 35 S C 0.639 175.307 174.600 0.114 0.000 1.109 35 S CA -1.267 57.065 58.200 0.220 0.000 1.099 35 S CB 2.398 65.686 63.200 0.147 0.000 1.004 35 S HN 0.032 8.450 8.310 0.180 0.000 0.475 36 G N 3.465 112.370 108.800 0.174 0.000 2.599 36 G HA2 0.209 3.997 3.960 -0.287 0.000 0.264 36 G HA3 0.209 4.409 3.960 0.004 -0.237 0.264 36 G C -1.513 173.378 174.900 -0.015 0.000 1.200 36 G CA -1.407 43.663 45.100 -0.050 0.000 0.896 36 G HN -0.100 8.429 8.290 0.399 0.000 0.536 37 P HA 0.113 4.512 4.420 -0.035 0.000 0.297 37 P C -0.947 176.350 177.300 -0.005 0.000 1.303 37 P CA -1.234 61.839 63.100 -0.045 0.000 0.753 37 P CB 1.513 33.168 31.700 -0.074 0.000 1.281 38 I N -2.162 118.403 120.570 -0.008 0.000 2.546 38 I HA -0.267 3.912 4.170 0.015 0.000 0.255 38 I C 0.824 176.946 176.117 0.008 0.000 1.163 38 I CA 2.288 63.591 61.300 0.005 0.000 1.457 38 I CB 0.057 38.056 38.000 -0.001 0.000 1.092 38 I HN -0.114 8.086 8.210 -0.017 0.000 0.434 39 Q N -0.054 119.743 119.800 -0.004 0.000 2.187 39 Q HA -0.174 4.169 4.340 0.004 0.000 0.199 39 Q C -0.255 175.753 176.000 0.014 0.000 0.957 39 Q CA 1.369 57.171 55.803 -0.002 0.000 0.857 39 Q CB -0.198 28.530 28.738 -0.017 0.000 0.929 39 Q HN -0.113 8.131 8.270 -0.018 0.015 0.453 40 K N -0.492 119.914 120.400 0.011 0.000 3.146 40 K HA 0.494 4.872 4.320 0.096 0.000 0.168 40 K C -2.797 173.884 176.600 0.135 0.000 1.075 40 K CA -3.255 53.068 56.287 0.059 0.000 0.843 40 K CB 1.087 33.578 32.500 -0.016 0.000 1.002 40 K HN -0.160 7.982 8.250 -0.012 0.101 0.597 41 P HA 0.092 4.689 4.420 0.184 -0.067 0.275 41 P C -1.022 176.441 177.300 0.273 0.000 1.227 41 P CA -0.651 62.556 63.100 0.177 0.000 0.781 41 P CB 0.550 32.304 31.700 0.091 0.000 0.906 42 G N -1.197 107.801 108.800 0.330 0.000 2.345 42 G HA2 -0.004 3.979 3.960 0.039 0.000 0.285 42 G HA3 -0.004 3.922 3.960 -0.055 0.000 0.285 42 G C -2.310 172.683 174.900 0.155 0.000 1.297 42 G CA -0.253 44.928 45.100 0.134 0.000 0.875 42 G HN -0.261 8.224 8.290 0.326 0.000 0.506 43 I N 0.490 120.948 120.570 -0.185 0.000 2.382 43 I HA 0.818 5.362 4.170 0.268 -0.213 0.286 43 I C -1.632 174.368 176.117 -0.194 0.000 1.002 43 I CA -2.444 58.865 61.300 0.014 0.000 1.135 43 I CB 0.514 38.570 38.000 0.092 0.000 1.288 43 I HN -0.259 7.740 8.210 -0.352 0.000 0.448 44 F N 6.019 126.094 119.950 0.207 0.000 2.546 44 F HA 0.479 5.266 4.527 0.194 -0.144 0.320 44 F C -0.418 175.527 175.800 0.243 0.000 1.076 44 F CA -2.504 55.658 58.000 0.270 0.000 0.928 44 F CB 3.570 42.830 39.000 0.433 0.000 1.189 44 F HN 0.354 9.123 8.300 0.781 0.000 0.465 45 I N 1.222 121.935 120.570 0.239 0.000 2.575 45 I HA 0.156 4.566 4.170 0.072 -0.197 0.285 45 I C 0.829 176.740 176.117 -0.344 0.000 1.085 45 I CA 0.914 62.220 61.300 0.011 0.000 1.403 45 I CB 0.649 38.625 38.000 -0.041 0.000 1.409 45 I HN -0.162 8.176 8.210 0.214 0.000 0.557 46 S N 6.231 121.784 115.700 -0.246 0.000 2.545 46 S HA 0.053 3.762 4.470 -1.269 0.000 0.232 46 S C -0.482 173.995 174.600 -0.205 0.000 1.070 46 S CA 0.448 58.396 58.200 -0.420 0.000 0.923 46 S CB 1.691 64.904 63.200 0.021 0.000 0.806 46 S HN 1.013 9.161 8.310 -0.045 0.135 0.506 47 H N 0.426 119.398 119.070 -0.163 0.000 3.037 47 H HA 0.147 4.625 4.556 -0.129 0.000 0.355 47 H C -2.712 172.577 175.328 -0.065 0.000 1.263 47 H CA 0.211 56.197 56.048 -0.103 0.000 1.129 47 H CB 4.011 33.740 29.762 -0.055 0.000 1.861 47 H HN -0.688 7.601 8.280 0.015 0.000 0.546 48 V N 3.604 123.181 119.914 -0.561 0.000 2.525 48 V HA 0.046 4.126 4.120 -0.066 0.000 0.299 48 V C -1.271 174.682 176.094 -0.234 0.000 1.034 48 V CA -0.587 61.560 62.300 -0.256 0.000 0.863 48 V CB 3.042 34.740 31.823 -0.209 0.000 0.999 48 V HN 0.405 7.779 8.190 -1.360 0.000 0.423 49 K N 8.038 128.453 120.400 0.025 0.000 2.295 49 K HA 0.234 4.670 4.320 0.194 0.000 0.270 49 K C -1.844 174.765 176.600 0.014 0.000 1.011 49 K CA -2.432 53.908 56.287 0.087 0.000 0.953 49 K CB 0.379 32.937 32.500 0.097 0.000 0.956 49 K HN 0.359 8.512 8.250 0.054 0.130 0.477 50 P HA -0.046 4.367 4.420 -0.012 0.000 0.275 50 P C 0.098 177.402 177.300 0.008 0.000 1.276 50 P CA 0.285 63.389 63.100 0.007 0.000 0.782 50 P CB -0.947 30.763 31.700 0.016 0.000 0.851 51 G N 5.307 114.106 108.800 -0.002 0.000 2.164 51 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.212 51 G HA3 -0.337 3.625 3.960 0.003 0.000 0.212 51 G C -1.049 173.852 174.900 0.002 0.000 1.031 51 G CA -0.245 44.855 45.100 -0.000 0.000 0.730 51 G HN 0.354 8.638 8.290 -0.011 0.000 0.501 52 S N -2.427 113.273 115.700 0.000 0.000 2.730 52 S HA 0.276 4.751 4.470 0.009 0.000 0.284 52 S C 0.577 175.177 174.600 0.001 0.000 1.153 52 S CA -1.727 56.475 58.200 0.005 0.000 0.995 52 S CB 3.466 66.671 63.200 0.008 0.000 1.058 52 S HN -0.824 7.482 8.310 -0.006 0.000 0.552 53 L N -0.096 121.130 121.223 0.005 0.000 2.362 53 L HA -0.084 4.259 4.340 0.005 0.000 0.219 53 L C 1.262 178.134 176.870 0.002 0.000 1.134 53 L CA 1.322 56.166 54.840 0.006 0.000 0.807 53 L CB -1.072 40.995 42.059 0.012 0.000 0.927 53 L HN 0.597 8.832 8.230 0.009 0.000 0.447 54 S N -1.415 114.283 115.700 -0.005 0.000 2.456 54 S HA -0.082 4.381 4.470 -0.011 0.000 0.224 54 S C 1.165 175.751 174.600 -0.023 0.000 1.035 54 S CA 2.784 60.975 58.200 -0.015 0.000 0.940 54 S CB 0.119 63.306 63.200 -0.021 0.000 0.799 54 S HN -0.553 7.717 8.310 -0.004 0.037 0.508 55 A N 3.195 126.000 122.820 -0.024 0.000 1.929 55 A HA -0.062 4.233 4.320 -0.042 0.000 0.216 55 A C 1.621 179.193 177.584 -0.020 0.000 1.176 55 A CA 2.468 54.487 52.037 -0.030 0.000 0.628 55 A CB -0.303 18.679 19.000 -0.030 0.000 0.816 55 A HN 0.016 8.054 8.150 -0.019 0.101 0.444 56 E N -2.264 117.929 120.200 -0.012 0.000 2.118 56 E HA -0.311 4.033 4.350 -0.010 0.000 0.195 56 E C 1.534 178.129 176.600 -0.008 0.000 0.992 56 E CA 2.604 58.999 56.400 -0.009 0.000 0.804 56 E CB -0.325 29.371 29.700 -0.006 0.000 0.741 56 E HN 0.084 8.438 8.360 -0.010 0.000 0.458 57 V N -6.979 112.931 119.914 -0.006 0.000 2.951 57 V HA 0.043 4.164 4.120 0.001 0.000 0.255 57 V C 0.820 176.907 176.094 -0.010 0.000 1.088 57 V CA -0.069 62.229 62.300 -0.003 0.000 1.109 57 V CB -0.083 31.742 31.823 0.003 0.000 0.724 57 V HN -0.577 7.507 8.190 -0.007 0.102 0.471 58 G N -0.963 107.827 108.800 -0.018 0.000 2.140 58 G HA2 -0.337 3.675 3.960 -0.027 0.000 0.211 58 G HA3 -0.337 3.613 3.960 -0.018 0.000 0.211 58 G C -0.373 174.510 174.900 -0.029 0.000 1.013 58 G CA -0.384 44.702 45.100 -0.023 0.000 0.705 58 G HN -0.706 7.404 8.290 -0.020 0.168 0.508 59 L N -0.093 121.110 121.223 -0.034 0.000 2.456 59 L HA -0.023 4.381 4.340 -0.032 -0.084 0.272 59 L C -0.763 176.072 176.870 -0.059 0.000 1.189 59 L CA 0.981 55.797 54.840 -0.040 0.000 0.846 59 L CB 0.370 42.407 42.059 -0.038 0.000 1.111 59 L HN 0.119 8.219 8.230 -0.031 0.112 0.475 60 E N 0.751 120.917 120.200 -0.057 0.000 2.410 60 E HA 0.357 4.642 4.350 -0.110 0.000 0.269 60 E C -1.027 175.519 176.600 -0.089 0.000 0.937 60 E CA -2.459 53.893 56.400 -0.079 0.000 0.793 60 E CB 3.599 33.266 29.700 -0.055 0.000 1.314 60 E HN 0.923 9.780 8.360 -0.040 -0.521 0.447 61 I N 0.008 120.495 120.570 -0.137 0.000 2.683 61 I HA -0.506 3.599 4.170 -0.284 -0.106 0.286 61 I C 0.541 176.616 176.117 -0.069 0.000 1.175 61 I CA 2.336 63.502 61.300 -0.224 0.000 1.429 61 I CB -0.203 37.599 38.000 -0.329 0.000 1.371 61 I HN 0.421 8.546 8.210 -0.142 0.000 0.569 62 G N 5.359 114.174 108.800 0.024 0.000 2.391 62 G HA2 -0.363 4.029 3.960 0.556 0.000 0.204 62 G HA3 -0.363 3.729 3.960 0.220 0.000 0.204 62 G C -0.782 174.275 174.900 0.262 0.000 1.012 62 G CA -0.242 45.031 45.100 0.287 0.000 0.651 62 G HN 0.044 8.291 8.290 -0.072 0.000 0.494 63 D N 5.083 125.553 120.400 0.117 0.000 2.376 63 D HA -0.266 4.479 4.640 0.057 -0.071 0.278 63 D C -0.767 175.559 176.300 0.043 0.000 1.384 63 D CA 1.535 55.571 54.000 0.060 0.000 1.033 63 D CB -0.988 39.816 40.800 0.006 0.000 1.102 63 D HN -0.436 7.904 8.370 0.055 0.063 0.530 64 Q N 3.950 123.744 119.800 -0.010 0.000 2.286 64 Q HA 0.186 4.457 4.340 -0.362 -0.149 0.257 64 Q C -0.279 175.576 176.000 -0.241 0.000 0.941 64 Q CA -0.304 55.313 55.803 -0.310 0.000 0.912 64 Q CB 1.288 29.666 28.738 -0.601 0.000 1.192 64 Q HN -0.234 8.058 8.270 0.036 0.000 0.410 65 I N 6.991 127.423 120.570 -0.231 0.000 2.347 65 I HA -0.177 3.912 4.170 -0.135 0.000 0.294 65 I C 0.200 176.271 176.117 -0.075 0.000 1.090 65 I CA 0.784 62.013 61.300 -0.119 0.000 1.314 65 I CB -1.050 36.934 38.000 -0.027 0.000 1.423 65 I HN 1.191 9.117 8.210 -0.269 0.123 0.503 66 V N 1.299 121.163 119.914 -0.084 0.000 3.307 66 V HA 0.199 4.307 4.120 -0.020 0.000 0.253 66 V C -0.634 175.467 176.094 0.012 0.000 1.149 66 V CA 0.170 62.449 62.300 -0.034 0.000 1.112 66 V CB 1.138 32.929 31.823 -0.053 0.000 0.777 66 V HN -0.006 8.119 8.190 -0.109 0.000 0.464 67 E N -1.245 118.908 120.200 -0.079 0.000 2.392 67 E HA 0.632 5.188 4.350 0.000 -0.205 0.279 67 E C -2.314 174.042 176.600 -0.405 0.000 0.964 67 E CA -1.503 54.818 56.400 -0.131 0.000 0.777 67 E CB 4.252 33.891 29.700 -0.102 0.000 1.249 67 E HN -0.718 7.558 8.360 -0.141 0.000 0.449 68 V N 3.350 122.959 119.914 -0.508 0.000 2.624 68 V HA 0.278 4.183 4.120 -0.565 -0.124 0.294 68 V C -0.537 175.331 176.094 -0.376 0.000 1.077 68 V CA -0.619 61.265 62.300 -0.692 0.000 0.905 68 V CB 2.404 33.285 31.823 -1.570 0.000 1.025 68 V HN -0.095 8.014 8.190 -0.276 -0.085 0.440 69 N N 9.235 127.730 118.700 -0.341 0.000 2.725 69 N HA -0.335 4.209 4.740 -0.327 0.000 0.249 69 N C -0.068 175.357 175.510 -0.142 0.000 1.103 69 N CA 1.223 54.126 53.050 -0.245 0.000 0.707 69 N CB -0.980 37.414 38.487 -0.156 0.000 1.043 69 N HN 1.449 9.424 8.380 -0.412 0.158 0.553 70 G N -6.995 101.719 108.800 -0.143 0.000 2.137 70 G HA2 -0.476 3.627 3.960 -0.077 0.000 0.237 70 G HA3 -0.476 3.448 3.960 -0.059 0.000 0.237 70 G C -0.887 174.000 174.900 -0.021 0.000 1.002 70 G CA 0.181 45.236 45.100 -0.074 0.000 0.702 70 G HN 0.147 8.306 8.290 -0.193 0.015 0.515 71 V N -0.448 119.464 119.914 -0.003 0.000 2.837 71 V HA 0.102 4.279 4.120 0.094 0.000 0.310 71 V C -1.019 175.186 176.094 0.186 0.000 1.059 71 V CA -1.492 60.885 62.300 0.130 0.000 1.004 71 V CB 2.166 34.163 31.823 0.290 0.000 1.045 71 V HN -0.534 7.509 8.190 -0.080 0.099 0.465 72 D N 2.801 123.310 120.400 0.182 0.000 2.494 72 D HA 0.070 4.778 4.640 0.112 0.000 0.217 72 D C -0.615 175.791 176.300 0.175 0.000 1.153 72 D CA -0.072 54.009 54.000 0.134 0.000 0.954 72 D CB -0.504 40.327 40.800 0.052 0.000 1.034 72 D HN 0.185 8.639 8.370 0.139 0.000 0.518 73 F N 3.451 123.368 119.950 -0.056 0.000 2.664 73 F HA 0.122 4.620 4.527 -0.048 0.000 0.301 73 F C 0.343 176.099 175.800 -0.074 0.000 1.126 73 F CA -0.584 57.378 58.000 -0.064 0.000 1.373 73 F CB -0.166 38.785 39.000 -0.083 0.000 1.042 73 F HN -0.366 8.082 8.300 0.372 0.076 0.535 74 S N -0.976 114.766 115.700 0.069 0.000 2.593 74 S HA 0.040 4.506 4.470 -0.006 0.000 0.217 74 S C -0.292 174.313 174.600 0.008 0.000 0.966 74 S CA 0.929 59.139 58.200 0.018 0.000 0.914 74 S CB 0.284 63.494 63.200 0.016 0.000 0.776 74 S HN -0.290 8.114 8.310 0.077 -0.048 0.523 75 N N -4.442 114.250 118.700 -0.013 0.000 2.261 75 N HA -0.025 4.717 4.740 0.003 0.000 0.241 75 N C -0.854 174.617 175.510 -0.065 0.000 1.374 75 N CA 0.132 53.170 53.050 -0.019 0.000 0.802 75 N CB 0.460 38.941 38.487 -0.011 0.000 1.339 75 N HN -0.656 7.644 8.380 -0.029 0.062 0.498 76 L N -0.055 121.088 121.223 -0.133 0.000 2.598 76 L HA -0.053 4.161 4.340 -0.211 0.000 0.202 76 L C -1.381 175.403 176.870 -0.143 0.000 1.190 76 L CA 0.255 54.949 54.840 -0.243 0.000 0.869 76 L CB 0.925 42.621 42.059 -0.606 0.000 1.529 76 L HN -0.462 7.594 8.230 -0.126 0.098 0.520 77 D N -5.552 114.752 120.400 -0.161 0.000 2.614 77 D HA 0.130 4.769 4.640 -0.001 0.000 0.264 77 D C 0.295 176.582 176.300 -0.023 0.000 1.092 77 D CA -1.166 52.807 54.000 -0.046 0.000 1.071 77 D CB 2.299 43.085 40.800 -0.023 0.000 1.443 77 D HN -0.216 8.003 8.370 -0.251 0.000 0.528 78 H N -0.740 118.316 119.070 -0.022 0.000 2.559 78 H HA -0.091 4.475 4.556 0.016 0.000 0.273 78 H C -0.240 175.084 175.328 -0.007 0.000 1.000 78 H CA 2.072 58.123 56.048 0.005 0.000 1.195 78 H CB 0.459 30.239 29.762 0.030 0.000 1.368 78 H HN 0.396 8.783 8.280 0.178 0.000 0.592 79 K N -2.313 118.116 120.400 0.048 0.000 2.329 79 K HA 0.100 4.441 4.320 0.036 0.000 0.198 79 K C 1.623 178.194 176.600 -0.049 0.000 1.085 79 K CA 1.513 57.812 56.287 0.019 0.000 0.961 79 K CB 1.215 33.741 32.500 0.043 0.000 0.971 79 K HN -0.698 7.678 8.250 0.038 -0.103 0.502 80 E N 0.316 120.459 120.200 -0.095 0.000 2.112 80 E HA -0.125 4.166 4.350 -0.098 0.000 0.190 80 E C 1.798 178.238 176.600 -0.265 0.000 0.979 80 E CA 2.942 59.249 56.400 -0.155 0.000 0.814 80 E CB -0.129 29.465 29.700 -0.177 0.000 0.762 80 E HN 0.267 8.498 8.360 -0.086 0.077 0.460 81 A N -0.397 122.214 122.820 -0.349 0.000 2.014 81 A HA -0.137 3.524 4.320 -1.097 0.000 0.218 81 A C 2.334 179.906 177.584 -0.020 0.000 1.163 81 A CA 3.222 54.992 52.037 -0.444 0.000 0.652 81 A CB -0.652 18.143 19.000 -0.342 0.000 0.808 81 A HN 0.619 8.481 8.150 -0.268 0.127 0.449 82 V N -0.997 118.864 119.914 -0.087 0.000 2.379 82 V HA -0.387 3.721 4.120 -0.020 0.000 0.243 82 V C 1.558 177.655 176.094 0.005 0.000 1.035 82 V CA 2.842 65.111 62.300 -0.052 0.000 1.035 82 V CB -0.328 31.416 31.823 -0.132 0.000 0.673 82 V HN -0.279 7.719 8.190 -0.137 0.110 0.457 83 N N 0.152 118.847 118.700 -0.009 0.000 2.069 83 N HA -0.270 4.478 4.740 0.014 0.000 0.191 83 N C 2.511 178.047 175.510 0.044 0.000 1.031 83 N CA 3.438 56.495 53.050 0.011 0.000 0.852 83 N CB 0.065 38.549 38.487 -0.005 0.000 1.018 83 N HN -0.227 8.014 8.380 -0.039 0.116 0.423 84 V N -0.704 119.252 119.914 0.071 0.000 2.515 84 V HA -0.469 3.715 4.120 0.106 0.000 0.250 84 V C 1.268 177.472 176.094 0.183 0.000 1.058 84 V CA 3.906 66.301 62.300 0.159 0.000 1.064 84 V CB 0.080 32.064 31.823 0.268 0.000 0.675 84 V HN -0.020 8.074 8.190 0.024 0.111 0.461 85 L N -3.103 118.239 121.223 0.198 0.000 2.156 85 L HA -0.304 4.089 4.340 0.089 0.000 0.208 85 L C 0.636 177.544 176.870 0.063 0.000 1.095 85 L CA 2.443 57.356 54.840 0.121 0.000 0.770 85 L CB -0.018 42.116 42.059 0.125 0.000 0.914 85 L HN -0.672 7.471 8.230 0.196 0.205 0.439 86 K N -4.603 115.830 120.400 0.055 0.000 2.404 86 K HA -0.082 4.258 4.320 0.034 0.000 0.194 86 K C 1.380 178.002 176.600 0.037 0.000 1.023 86 K CA 1.046 57.355 56.287 0.037 0.000 1.094 86 K CB 0.039 32.555 32.500 0.027 0.000 0.841 86 K HN 0.150 8.223 8.250 0.058 0.212 0.523 87 S N 1.531 117.259 115.700 0.047 0.000 2.363 87 S HA -0.250 4.241 4.470 0.035 0.000 0.218 87 S C 0.483 175.105 174.600 0.037 0.000 1.035 87 S CA 2.859 61.084 58.200 0.042 0.000 1.043 87 S CB -0.086 63.145 63.200 0.052 0.000 0.986 87 S HN -0.143 8.077 8.310 0.062 0.127 0.423 88 S N -2.607 113.118 115.700 0.042 0.000 2.726 88 S HA 0.207 4.698 4.470 0.035 0.000 0.308 88 S C -0.207 174.419 174.600 0.045 0.000 1.115 88 S CA -1.068 57.157 58.200 0.042 0.000 0.965 88 S CB 1.797 65.026 63.200 0.048 0.000 1.145 88 S HN -0.377 7.960 8.310 0.046 0.000 0.532 89 R N -0.907 119.620 120.500 0.044 0.000 2.051 89 R HA -0.083 4.279 4.340 0.036 0.000 0.225 89 R C 0.177 176.520 176.300 0.071 0.000 1.155 89 R CA 0.969 57.094 56.100 0.042 0.000 0.945 89 R CB 0.286 30.601 30.300 0.025 0.000 0.840 89 R HN 0.267 8.561 8.270 0.041 0.000 0.432 90 S N -0.039 115.720 115.700 0.098 0.000 2.465 90 S HA 0.135 4.934 4.470 0.190 -0.216 0.279 90 S C -0.609 174.206 174.600 0.358 0.000 1.201 90 S CA -0.135 58.193 58.200 0.213 0.000 1.053 90 S CB 0.675 63.932 63.200 0.096 0.000 0.953 90 S HN -0.259 8.096 8.310 0.075 0.000 0.488 91 L N 5.139 126.578 121.223 0.360 0.000 2.445 91 L HA 0.394 4.872 4.340 -0.045 -0.165 0.262 91 L C -1.296 175.285 176.870 -0.482 0.000 0.974 91 L CA -0.612 54.215 54.840 -0.023 0.000 0.822 91 L CB 4.694 46.710 42.059 -0.072 0.000 1.339 91 L HN 0.811 9.177 8.230 0.402 0.105 0.409 92 T N 5.056 119.072 114.554 -0.897 0.000 2.832 92 T HA 0.163 3.951 4.350 -1.110 -0.103 0.313 92 T C -0.597 173.790 174.700 -0.523 0.000 1.035 92 T CA 1.113 62.599 62.100 -1.023 0.000 0.950 92 T CB -0.213 67.955 68.868 -1.166 0.000 0.984 92 T HN -0.006 8.066 8.240 -0.665 -0.231 0.486 93 I N 9.205 129.545 120.570 -0.383 0.000 2.428 93 I HA 0.136 4.227 4.170 -0.415 -0.170 0.289 93 I C -1.325 174.649 176.117 -0.239 0.000 1.019 93 I CA -0.264 60.841 61.300 -0.325 0.000 1.351 93 I CB 1.529 39.370 38.000 -0.264 0.000 1.412 93 I HN 1.390 9.318 8.210 -0.319 0.090 0.513 94 S N 6.746 122.311 115.700 -0.225 0.000 2.532 94 S HA 0.733 5.287 4.470 -0.133 -0.163 0.318 94 S C -0.784 173.744 174.600 -0.121 0.000 1.083 94 S CA -1.208 56.901 58.200 -0.151 0.000 1.131 94 S CB 0.250 63.370 63.200 -0.135 0.000 0.973 94 S HN 0.758 8.790 8.310 -0.270 0.117 0.468 95 I N 1.703 122.217 120.570 -0.094 0.000 2.924 95 I HA 0.906 5.244 4.170 -0.088 -0.221 0.316 95 I C -0.739 175.350 176.117 -0.046 0.000 1.014 95 I CA -2.729 58.528 61.300 -0.072 0.000 1.106 95 I CB 2.502 40.467 38.000 -0.059 0.000 1.311 95 I HN 0.344 8.502 8.210 -0.087 0.000 0.502 96 V N 2.339 122.236 119.914 -0.028 0.000 3.039 96 V HA 0.138 4.336 4.120 -0.013 -0.086 0.369 96 V C -0.744 175.357 176.094 0.011 0.000 1.344 96 V CA -1.961 60.335 62.300 -0.007 0.000 1.270 96 V CB -1.033 30.792 31.823 0.002 0.000 1.284 96 V HN 0.118 8.291 8.190 -0.029 0.000 0.518 97 A N -1.030 121.793 122.820 0.005 0.000 1.658 97 A HA -0.451 4.028 4.320 0.007 -0.155 0.220 97 A C -0.162 177.444 177.584 0.036 0.000 1.266 97 A CA 0.534 52.579 52.037 0.013 0.000 0.697 97 A CB -1.288 17.717 19.000 0.008 0.000 1.180 97 A HN -0.134 7.936 8.150 -0.008 0.076 0.226 98 A N -0.157 122.693 122.820 0.051 0.000 2.466 98 A HA -0.450 3.992 4.320 0.113 -0.054 0.295 98 A C -0.260 177.392 177.584 0.114 0.000 1.465 98 A CA 0.684 52.774 52.037 0.088 0.000 0.744 98 A CB -1.139 17.901 19.000 0.067 0.000 1.098 98 A HN 0.501 9.106 8.150 0.039 -0.432 0.402 99 A N 0.405 123.304 122.820 0.131 0.000 1.835 99 A HA -0.195 4.186 4.320 0.100 0.000 0.215 99 A C 0.988 178.702 177.584 0.216 0.000 1.199 99 A CA 2.094 54.218 52.037 0.144 0.000 0.615 99 A CB 0.479 19.545 19.000 0.110 0.000 0.838 99 A HN -0.337 7.883 8.150 0.117 0.000 0.444 100 G N -3.034 105.991 108.800 0.375 0.000 4.464 100 G HA2 0.211 4.446 3.960 0.184 0.000 0.297 100 G HA3 0.211 4.401 3.960 0.384 0.000 0.297 100 G C -0.361 174.706 174.900 0.279 0.000 1.342 100 G CA -0.882 44.408 45.100 0.318 0.000 1.335 100 G HN -0.299 8.285 8.290 0.490 0.000 0.609 101 R N 1.746 122.386 120.500 0.234 0.000 2.189 101 R HA -0.273 4.304 4.340 0.394 0.000 0.218 101 R C 0.670 177.086 176.300 0.193 0.000 1.074 101 R CA 2.929 59.181 56.100 0.254 0.000 0.991 101 R CB 0.347 30.739 30.300 0.154 0.000 0.883 101 R HN -0.341 7.988 8.270 0.183 0.051 0.457 102 E N -1.048 119.201 120.200 0.083 0.000 2.358 102 E HA -0.165 4.210 4.350 0.042 0.000 0.195 102 E C 1.620 178.170 176.600 -0.085 0.000 1.010 102 E CA 2.086 58.495 56.400 0.014 0.000 0.856 102 E CB -1.179 28.518 29.700 -0.006 0.000 0.795 102 E HN 0.279 8.655 8.360 0.075 0.029 0.504 103 L N -1.618 119.478 121.223 -0.212 0.000 2.456 103 L HA -0.261 3.821 4.340 -0.430 0.000 0.224 103 L C 0.467 176.903 176.870 -0.723 0.000 1.148 103 L CA 1.885 56.381 54.840 -0.573 0.000 0.825 103 L CB 0.161 41.658 42.059 -0.936 0.000 0.937 103 L HN -0.578 7.410 8.230 -0.127 0.166 0.450 104 F N -5.542 114.382 119.950 -0.044 0.000 2.495 104 F HA 0.015 4.528 4.527 -0.022 0.000 0.272 104 F C 0.822 176.619 175.800 -0.005 0.000 0.919 104 F CA 0.803 58.794 58.000 -0.015 0.000 1.178 104 F CB 1.010 40.017 39.000 0.011 0.000 1.030 104 F HN -0.860 7.327 8.300 0.089 0.167 0.777 105 M N -2.372 117.352 119.600 0.206 0.000 2.088 105 M HA -0.338 4.212 4.480 0.116 0.000 0.256 105 M C 0.869 177.206 176.300 0.063 0.000 1.071 105 M CA 2.112 57.480 55.300 0.113 0.000 1.097 105 M CB -0.141 32.513 32.600 0.089 0.000 1.315 105 M HN 0.082 8.424 8.290 0.257 0.102 0.406 106 T N 1.433 116.005 114.554 0.031 0.000 2.561 106 T HA -0.334 4.020 4.350 0.008 0.000 0.245 106 T C -0.797 173.909 174.700 0.010 0.000 1.071 106 T CA 1.778 63.880 62.100 0.004 0.000 1.368 106 T CB -0.421 68.430 68.868 -0.029 0.000 1.061 106 T HN -0.506 7.747 8.240 0.022 0.000 0.511 107 D N 0.986 121.396 120.400 0.017 0.000 10.739 107 D HA -0.304 4.345 4.640 0.016 0.000 0.334 107 D C -1.113 175.206 176.300 0.033 0.000 3.121 107 D CA 1.002 55.012 54.000 0.018 0.000 2.717 107 D CB 1.075 41.880 40.800 0.007 0.000 1.202 107 D HN -0.275 8.106 8.370 0.018 0.000 0.937 108 R N 2.681 123.200 120.500 0.032 0.000 2.363 108 R HA 0.281 4.653 4.340 0.055 0.000 0.297 108 R C -0.119 176.200 176.300 0.032 0.000 1.208 108 R CA -0.562 55.562 56.100 0.040 0.000 1.121 108 R CB 0.399 30.722 30.300 0.038 0.000 1.124 108 R HN 0.194 8.479 8.270 0.024 0.000 0.561 109 S N 4.329 120.049 115.700 0.035 0.000 2.336 109 S HA -0.062 4.419 4.470 0.020 0.000 0.216 109 S C 0.212 174.828 174.600 0.026 0.000 1.032 109 S CA 1.145 59.360 58.200 0.026 0.000 0.973 109 S CB 0.460 63.674 63.200 0.023 0.000 0.888 109 S HN 0.343 8.679 8.310 0.043 0.000 0.455 110 G N 2.078 110.898 108.800 0.034 0.000 2.846 110 G HA2 -0.169 3.813 3.960 0.037 0.000 0.254 110 G HA3 -0.169 3.806 3.960 0.025 0.000 0.254 110 G C -2.097 172.814 174.900 0.018 0.000 1.017 110 G CA -0.678 44.440 45.100 0.029 0.000 1.188 110 G HN 0.084 8.401 8.290 0.045 0.000 0.518 111 P HA 0.290 4.715 4.420 0.008 0.000 0.279 111 P C -0.361 176.936 177.300 -0.005 0.000 1.282 111 P CA -0.965 62.140 63.100 0.008 0.000 0.788 111 P CB 1.510 33.219 31.700 0.014 0.000 1.139 112 S N -1.813 113.882 115.700 -0.008 0.000 2.979 112 S HA 0.012 4.471 4.470 -0.019 0.000 0.243 112 S C 0.366 174.954 174.600 -0.020 0.000 1.036 112 S CA 0.878 59.069 58.200 -0.015 0.000 0.846 112 S CB 0.821 64.015 63.200 -0.010 0.000 0.806 112 S HN 0.072 8.380 8.310 -0.004 0.000 0.568 113 S N 2.101 117.793 115.700 -0.013 0.000 2.775 113 S HA 0.193 4.652 4.470 -0.019 0.000 0.277 113 S C -0.074 174.521 174.600 -0.008 0.000 1.156 113 S CA -0.146 58.047 58.200 -0.013 0.000 1.081 113 S CB 0.261 63.454 63.200 -0.011 0.000 1.054 113 S HN -0.312 7.992 8.310 -0.009 0.000 0.482 114 G N 0.000 108.796 108.800 -0.006 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 114 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 114 G HN 0.000 8.284 8.290 -0.009 0.000 0.925