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 2cqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPQI IQFPEDQKVR AGESVELFGK VTGTQPITCT WMKFRKQIQE DATA SEQUENCE SEHMKVENSE NGSKLTILAA RQEHCGCYTL LVENKLGSRQ AQVNLTVVDK DATA SEQUENCE PDPPAGTPSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 1.139 116.838 115.700 -0.001 0.000 2.542 2 S HA 0.159 4.628 4.470 -0.000 0.000 0.276 2 S C -0.962 173.637 174.600 -0.001 0.000 1.148 2 S CA 0.053 58.253 58.200 -0.001 0.000 0.886 2 S CB 2.159 65.358 63.200 -0.001 0.000 1.109 2 S HN 0.057 8.367 8.310 -0.001 0.000 0.458 3 S N 2.789 118.489 115.700 -0.001 0.000 2.532 3 S HA 0.266 4.734 4.470 -0.002 0.000 0.299 3 S C 0.873 175.472 174.600 -0.002 0.000 1.105 3 S CA -0.426 57.774 58.200 -0.001 0.000 1.018 3 S CB 1.405 64.605 63.200 -0.001 0.000 1.021 3 S HN 0.160 8.470 8.310 -0.001 0.000 0.483 4 G N 4.057 112.855 108.800 -0.003 0.000 2.527 4 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.262 4 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.262 4 G C -0.219 174.677 174.900 -0.006 0.000 1.153 4 G CA -0.225 44.872 45.100 -0.005 0.000 0.954 4 G HN 0.073 8.361 8.290 -0.004 0.000 0.552 5 S N -0.013 115.684 115.700 -0.006 0.000 3.491 5 S HA -0.354 4.112 4.470 -0.007 0.000 0.371 5 S C 0.100 174.694 174.600 -0.010 0.000 0.980 5 S CA 0.511 58.707 58.200 -0.007 0.000 1.204 5 S CB -1.017 62.180 63.200 -0.005 0.000 0.915 5 S HN 0.348 8.655 8.310 -0.004 0.000 0.482 6 S N 0.632 116.325 115.700 -0.012 0.000 2.371 6 S HA -0.073 4.389 4.470 -0.013 0.000 0.221 6 S C -0.154 174.435 174.600 -0.019 0.000 1.036 6 S CA 1.587 59.778 58.200 -0.015 0.000 0.965 6 S CB 1.043 64.234 63.200 -0.016 0.000 0.845 6 S HN 0.091 8.393 8.310 -0.012 0.001 0.475 7 G N -1.511 107.275 108.800 -0.022 0.000 2.338 7 G HA2 0.053 3.998 3.960 -0.026 0.000 0.295 7 G HA3 0.053 3.994 3.960 -0.032 0.000 0.295 7 G C -3.336 171.543 174.900 -0.035 0.000 1.461 7 G CA -0.509 44.574 45.100 -0.029 0.000 0.817 7 G HN -0.766 7.511 8.290 -0.021 0.000 0.556 8 P HA 0.158 4.804 4.420 -0.046 -0.253 0.271 8 P C -1.569 175.687 177.300 -0.074 0.000 1.233 8 P CA -0.582 62.485 63.100 -0.055 0.000 0.764 8 P CB 0.522 32.185 31.700 -0.061 0.000 0.825 9 Q N 2.196 121.951 119.800 -0.074 0.000 2.423 9 Q HA 0.417 4.692 4.340 -0.108 0.000 0.278 9 Q C -1.753 174.182 176.000 -0.108 0.000 1.097 9 Q CA -2.139 53.610 55.803 -0.090 0.000 0.809 9 Q CB 3.798 32.497 28.738 -0.065 0.000 1.391 9 Q HN 0.247 8.480 8.270 -0.061 0.000 0.428 10 I N 2.790 123.274 120.570 -0.143 0.000 2.310 10 I HA 0.383 4.688 4.170 -0.149 -0.225 0.287 10 I C 0.566 176.625 176.117 -0.097 0.000 1.073 10 I CA -0.753 60.450 61.300 -0.162 0.000 1.216 10 I CB -0.214 37.610 38.000 -0.293 0.000 1.415 10 I HN 0.478 8.597 8.210 -0.151 0.000 0.480 11 I N 3.172 123.708 120.570 -0.056 0.000 2.876 11 I HA 0.070 4.228 4.170 -0.021 0.000 0.264 11 I C -0.688 175.436 176.117 0.012 0.000 1.204 11 I CA -0.122 61.167 61.300 -0.018 0.000 1.485 11 I CB 0.091 38.089 38.000 -0.004 0.000 1.103 11 I HN -0.219 7.956 8.210 -0.059 0.000 0.446 12 Q N -0.308 119.498 119.800 0.010 0.000 2.330 12 Q HA 0.238 4.620 4.340 0.069 0.000 0.269 12 Q C -2.296 173.780 176.000 0.126 0.000 1.022 12 Q CA -0.747 55.087 55.803 0.052 0.000 0.796 12 Q CB 3.095 31.867 28.738 0.057 0.000 1.271 12 Q HN -0.743 7.481 8.270 -0.031 0.028 0.450 13 F N 2.816 122.728 119.950 -0.063 0.000 2.669 13 F HA 0.436 5.086 4.527 -0.065 -0.162 0.315 13 F C -2.332 173.464 175.800 -0.006 0.000 1.109 13 F CA -2.511 55.458 58.000 -0.052 0.000 1.028 13 F CB 2.853 41.810 39.000 -0.073 0.000 1.287 13 F HN 0.219 8.605 8.300 0.145 0.000 0.452 14 P HA 0.241 4.568 4.420 -0.155 0.000 0.271 14 P C -2.287 174.890 177.300 -0.205 0.000 1.216 14 P CA -0.303 62.609 63.100 -0.314 0.000 0.776 14 P CB 0.701 32.165 31.700 -0.392 0.000 0.881 15 E N 1.826 121.981 120.200 -0.075 0.000 2.284 15 E HA 0.091 4.462 4.350 0.036 0.000 0.255 15 E C 0.031 176.620 176.600 -0.018 0.000 1.052 15 E CA -0.898 55.498 56.400 -0.007 0.000 0.904 15 E CB 1.787 31.497 29.700 0.016 0.000 1.217 15 E HN 0.101 8.420 8.360 -0.069 0.000 0.438 16 D N -1.503 118.905 120.400 0.014 0.000 2.819 16 D HA -0.279 4.603 4.640 0.024 -0.228 0.236 16 D C -0.536 175.763 176.300 -0.002 0.000 1.181 16 D CA 1.040 55.050 54.000 0.016 0.000 0.855 16 D CB -0.997 39.820 40.800 0.028 0.000 1.146 16 D HN -0.061 8.328 8.370 0.030 0.000 0.540 17 Q N 1.019 120.812 119.800 -0.011 0.000 2.605 17 Q HA 0.384 4.716 4.340 -0.015 0.000 0.296 17 Q C -2.114 173.880 176.000 -0.009 0.000 1.056 17 Q CA -1.680 54.110 55.803 -0.022 0.000 0.778 17 Q CB 3.171 31.877 28.738 -0.053 0.000 1.497 17 Q HN 0.029 8.295 8.270 -0.007 0.000 0.443 18 K N -0.428 119.964 120.400 -0.014 0.000 2.352 18 K HA 0.641 5.075 4.320 0.010 -0.108 0.240 18 K C -1.511 175.078 176.600 -0.018 0.000 1.017 18 K CA -1.882 54.403 56.287 -0.004 0.000 0.851 18 K CB 2.918 35.419 32.500 0.002 0.000 1.261 18 K HN 0.040 8.278 8.250 -0.021 0.000 0.451 19 V N 0.158 120.067 119.914 -0.009 0.000 2.924 19 V HA 0.199 4.301 4.120 -0.030 0.000 0.300 19 V C -2.335 173.753 176.094 -0.010 0.000 1.227 19 V CA -1.154 61.133 62.300 -0.022 0.000 0.954 19 V CB 3.713 35.512 31.823 -0.040 0.000 1.055 19 V HN 0.514 8.707 8.190 0.005 0.000 0.429 20 R N 5.899 126.389 120.500 -0.016 0.000 2.389 20 R HA 0.268 4.822 4.340 -0.002 -0.215 0.295 20 R C 0.324 176.618 176.300 -0.011 0.000 1.075 20 R CA -1.823 54.271 56.100 -0.010 0.000 1.005 20 R CB -0.224 30.069 30.300 -0.013 0.000 0.987 20 R HN 0.478 8.734 8.270 -0.024 0.000 0.452 21 A N 3.363 126.183 122.820 -0.000 0.000 2.540 21 A HA -0.283 4.170 4.320 0.008 -0.128 0.264 21 A C 0.414 177.991 177.584 -0.012 0.000 1.080 21 A CA 1.361 53.399 52.037 0.001 0.000 0.776 21 A CB -0.906 18.099 19.000 0.008 0.000 1.011 21 A HN 0.339 8.351 8.150 0.004 0.141 0.514 22 G N 4.202 112.986 108.800 -0.027 0.000 2.278 22 G HA2 -0.275 3.579 3.960 -0.048 0.000 0.210 22 G HA3 -0.275 3.673 3.960 -0.021 0.000 0.210 22 G C 0.505 175.379 174.900 -0.042 0.000 1.000 22 G CA -0.106 44.973 45.100 -0.035 0.000 0.635 22 G HN 0.495 8.711 8.290 -0.031 0.056 0.495 23 E N 1.823 121.997 120.200 -0.043 0.000 2.585 23 E HA 0.090 4.416 4.350 -0.040 0.000 0.256 23 E C -1.175 175.382 176.600 -0.071 0.000 1.383 23 E CA -0.037 56.334 56.400 -0.049 0.000 1.029 23 E CB 0.847 30.520 29.700 -0.045 0.000 1.044 23 E HN 0.359 8.510 8.360 -0.037 0.188 0.595 24 S N -1.941 113.715 115.700 -0.073 0.000 2.605 24 S HA 0.735 5.373 4.470 -0.113 -0.236 0.308 24 S C -0.857 173.679 174.600 -0.105 0.000 1.113 24 S CA -1.710 56.434 58.200 -0.093 0.000 1.049 24 S CB 2.175 65.331 63.200 -0.073 0.000 1.001 24 S HN 0.038 8.311 8.310 -0.062 0.000 0.480 25 V N 4.002 123.832 119.914 -0.142 0.000 2.881 25 V HA 0.252 4.296 4.120 -0.127 0.000 0.316 25 V C -2.013 173.972 176.094 -0.181 0.000 1.070 25 V CA -1.655 60.551 62.300 -0.157 0.000 0.976 25 V CB 3.903 35.615 31.823 -0.185 0.000 1.038 25 V HN -0.135 7.957 8.190 -0.164 0.000 0.446 26 E N 5.022 125.121 120.200 -0.169 0.000 2.325 26 E HA 0.257 4.487 4.350 -0.200 0.000 0.248 26 E C -1.200 175.300 176.600 -0.168 0.000 0.912 26 E CA -0.929 55.372 56.400 -0.164 0.000 0.782 26 E CB 0.569 30.205 29.700 -0.107 0.000 1.264 26 E HN 0.242 8.512 8.360 -0.150 0.000 0.417 27 L N 5.293 126.355 121.223 -0.268 0.000 2.259 27 L HA 0.312 4.521 4.340 -0.217 0.000 0.288 27 L C -1.449 175.404 176.870 -0.028 0.000 1.051 27 L CA -0.817 53.863 54.840 -0.266 0.000 0.824 27 L CB 0.610 42.378 42.059 -0.484 0.000 1.206 27 L HN -0.003 8.011 8.230 -0.360 0.000 0.429 28 F N 5.821 125.756 119.950 -0.025 0.000 2.495 28 F HA 0.679 5.575 4.527 0.305 -0.186 0.327 28 F C -1.325 174.646 175.800 0.284 0.000 1.103 28 F CA -2.305 55.798 58.000 0.171 0.000 0.949 28 F CB 4.118 43.163 39.000 0.075 0.000 1.142 28 F HN -0.030 8.339 8.300 0.115 0.000 0.457 29 G N 5.380 113.890 108.800 -0.484 0.000 3.114 29 G HA2 0.272 4.389 3.960 -0.088 0.000 0.320 29 G HA3 0.272 4.343 3.960 0.186 0.000 0.320 29 G C -1.889 172.529 174.900 -0.803 0.000 1.453 29 G CA -1.057 43.858 45.100 -0.309 0.000 1.084 29 G HN 0.442 8.584 8.290 -0.247 0.000 0.516 30 K N 6.273 126.045 120.400 -1.046 0.000 2.530 30 K HA -0.169 4.109 4.320 -0.328 -0.155 0.280 30 K C -0.857 175.636 176.600 -0.177 0.000 1.004 30 K CA 1.160 57.192 56.287 -0.425 0.000 1.071 30 K CB 0.588 33.088 32.500 -0.000 0.000 0.876 30 K HN 0.291 7.936 8.250 -1.008 0.000 0.487 31 V N 0.727 120.601 119.914 -0.067 0.000 2.735 31 V HA 1.157 5.464 4.120 -0.086 -0.239 0.310 31 V C -1.369 174.721 176.094 -0.007 0.000 1.061 31 V CA -3.296 58.970 62.300 -0.057 0.000 0.913 31 V CB 2.747 34.529 31.823 -0.068 0.000 1.005 31 V HN 0.628 8.714 8.190 0.014 0.112 0.428 32 T N 2.145 116.688 114.554 -0.019 0.000 2.907 32 T HA 0.318 4.675 4.350 0.011 0.000 0.292 32 T C -0.696 173.996 174.700 -0.013 0.000 1.043 32 T CA -2.235 59.863 62.100 -0.003 0.000 1.003 32 T CB 1.868 70.736 68.868 0.000 0.000 1.084 32 T HN 0.089 8.305 8.240 -0.039 0.000 0.483 33 G N 3.815 112.612 108.800 -0.005 0.000 2.458 33 G HA2 0.015 3.969 3.960 -0.010 0.000 0.066 33 G HA3 0.015 3.966 3.960 -0.015 0.000 0.066 33 G C -2.284 172.614 174.900 -0.003 0.000 0.986 33 G CA 0.326 45.421 45.100 -0.009 0.000 1.131 33 G HN 0.125 8.416 8.290 0.003 0.000 0.453 34 T N 4.070 118.621 114.554 -0.004 0.000 2.906 34 T HA 0.159 4.511 4.350 0.003 0.000 0.302 34 T C -1.605 173.096 174.700 0.001 0.000 1.002 34 T CA -0.610 61.489 62.100 -0.001 0.000 0.988 34 T CB 1.274 70.141 68.868 -0.003 0.000 0.972 34 T HN 0.065 8.300 8.240 -0.009 0.000 0.447 35 Q N 4.193 123.997 119.800 0.007 0.000 2.417 35 Q HA 0.160 4.584 4.340 0.009 -0.079 0.241 35 Q C -1.126 174.878 176.000 0.008 0.000 1.008 35 Q CA -1.348 54.460 55.803 0.010 0.000 0.901 35 Q CB -0.194 28.553 28.738 0.016 0.000 1.259 35 Q HN 0.089 8.364 8.270 0.009 0.000 0.489 36 P HA 0.113 4.542 4.420 0.016 0.000 0.272 36 P C -2.047 175.257 177.300 0.007 0.000 1.240 36 P CA -0.138 62.969 63.100 0.011 0.000 0.791 36 P CB 1.224 32.931 31.700 0.012 0.000 0.978 37 I N -1.211 119.365 120.570 0.010 0.000 2.534 37 I HA 0.164 4.330 4.170 -0.006 0.000 0.288 37 I C -0.590 175.529 176.117 0.003 0.000 1.077 37 I CA -0.740 60.560 61.300 0.001 0.000 1.051 37 I CB 3.845 41.844 38.000 -0.002 0.000 1.234 37 I HN -0.320 8.035 8.210 0.018 -0.135 0.425 38 T N 9.654 124.203 114.554 -0.008 0.000 2.897 38 T HA 0.163 4.519 4.350 0.009 0.000 0.294 38 T C -1.694 172.991 174.700 -0.025 0.000 1.004 38 T CA 1.097 63.193 62.100 -0.006 0.000 1.106 38 T CB 0.729 69.591 68.868 -0.010 0.000 0.949 38 T HN 0.646 8.878 8.240 -0.014 0.000 0.520 39 C N 3.535 122.828 119.300 -0.011 0.000 2.607 39 C HA 0.881 5.510 4.460 -0.105 -0.232 0.350 39 C C -1.372 173.606 174.990 -0.020 0.000 1.101 39 C CA -2.487 56.502 59.018 -0.048 0.000 1.282 39 C CB 3.133 30.863 27.740 -0.018 0.000 1.825 39 C HN 0.251 8.489 8.230 0.015 0.000 0.460 40 T N 4.952 119.452 114.554 -0.090 0.000 2.876 40 T HA 0.360 4.765 4.350 0.091 0.000 0.289 40 T C -1.707 172.941 174.700 -0.087 0.000 1.014 40 T CA -0.005 62.089 62.100 -0.011 0.000 0.986 40 T CB 3.282 72.152 68.868 0.003 0.000 1.021 40 T HN 0.879 8.905 8.240 -0.164 0.115 0.458 41 W N 5.817 127.159 121.300 0.070 0.000 2.294 41 W HA 0.223 4.947 4.660 0.106 0.000 0.314 41 W C -1.169 175.416 176.519 0.109 0.000 1.044 41 W CA -0.642 56.766 57.345 0.105 0.000 1.284 41 W CB 0.926 30.463 29.460 0.128 0.000 1.231 41 W HN 0.592 8.976 8.180 0.340 0.000 0.419 42 M N 2.785 122.559 119.600 0.290 0.000 2.755 42 M HA 0.551 5.334 4.480 0.210 -0.177 0.298 42 M C -2.188 174.226 176.300 0.191 0.000 1.251 42 M CA -1.238 54.182 55.300 0.200 0.000 0.817 42 M CB 4.816 37.471 32.600 0.092 0.000 1.760 42 M HN 0.849 9.258 8.290 0.198 0.000 0.473 43 K N -0.533 119.914 120.400 0.078 0.000 2.550 43 K HA 0.197 4.531 4.320 -0.111 -0.081 0.252 43 K C -1.158 175.461 176.600 0.032 0.000 0.943 43 K CA -0.099 56.144 56.287 -0.073 0.000 0.806 43 K CB 2.894 35.212 32.500 -0.304 0.000 1.289 43 K HN 0.403 8.573 8.250 0.088 0.133 0.435 44 F N 4.965 124.884 119.950 -0.051 0.000 3.004 44 F HA -0.421 4.095 4.527 -0.019 0.000 0.264 44 F C -0.209 175.581 175.800 -0.017 0.000 0.979 44 F CA 1.812 59.791 58.000 -0.034 0.000 0.896 44 F CB -1.350 37.619 39.000 -0.052 0.000 0.813 44 F HN 0.278 8.368 8.300 -0.351 0.000 0.804 45 R N -4.550 116.027 120.500 0.127 0.000 3.423 45 R HA -0.482 3.891 4.340 0.055 0.000 0.271 45 R C -1.358 174.989 176.300 0.079 0.000 1.093 45 R CA 0.874 57.026 56.100 0.085 0.000 0.730 45 R CB -1.649 28.701 30.300 0.084 0.000 1.190 45 R HN 0.292 8.603 8.270 0.071 0.002 0.437 46 K N -1.906 118.543 120.400 0.083 0.000 2.656 46 K HA 0.165 4.522 4.320 0.062 0.000 0.253 46 K C -1.273 175.378 176.600 0.085 0.000 1.002 46 K CA -1.098 55.235 56.287 0.075 0.000 0.880 46 K CB 1.556 34.103 32.500 0.078 0.000 1.232 46 K HN -0.405 7.813 8.250 0.083 0.081 0.456 47 Q N 6.843 126.691 119.800 0.080 0.000 2.283 47 Q HA -0.234 4.178 4.340 0.120 0.000 0.301 47 Q C -0.567 175.506 176.000 0.122 0.000 1.063 47 Q CA 0.880 56.745 55.803 0.103 0.000 0.952 47 Q CB 0.349 29.137 28.738 0.083 0.000 1.166 47 Q HN 0.368 8.678 8.270 0.065 0.000 0.381 48 I N 5.498 126.171 120.570 0.172 0.000 2.634 48 I HA -0.137 4.124 4.170 0.153 0.000 0.284 48 I C -0.352 175.852 176.117 0.144 0.000 1.124 48 I CA 0.701 62.108 61.300 0.177 0.000 1.417 48 I CB 0.319 38.467 38.000 0.247 0.000 1.396 48 I HN 0.217 8.441 8.210 0.213 0.113 0.571 49 Q N 4.677 124.550 119.800 0.122 0.000 2.325 49 Q HA 0.253 4.648 4.340 0.092 0.000 0.262 49 Q C -0.469 175.586 176.000 0.092 0.000 0.968 49 Q CA -1.235 54.626 55.803 0.096 0.000 0.877 49 Q CB 1.019 29.802 28.738 0.075 0.000 1.253 49 Q HN 0.305 8.652 8.270 0.128 0.000 0.448 50 E N 7.361 127.608 120.200 0.078 0.000 2.493 50 E HA -0.041 4.541 4.350 0.061 -0.196 0.255 50 E C -0.310 176.321 176.600 0.051 0.000 0.999 50 E CA 1.330 57.767 56.400 0.061 0.000 0.934 50 E CB 0.227 29.958 29.700 0.052 0.000 0.940 50 E HN 0.417 8.825 8.360 0.078 0.000 0.473 51 S N 6.354 122.085 115.700 0.053 0.000 2.752 51 S HA 0.216 4.697 4.470 0.019 0.000 0.284 51 S C -0.470 174.151 174.600 0.034 0.000 1.189 51 S CA -1.182 57.040 58.200 0.036 0.000 0.835 51 S CB 2.209 65.435 63.200 0.042 0.000 1.192 51 S HN 0.504 8.734 8.310 0.059 0.115 0.506 52 E N -3.182 117.015 120.200 -0.005 0.000 2.516 52 E HA -0.115 4.247 4.350 0.020 0.000 0.199 52 E C -0.189 176.482 176.600 0.117 0.000 1.069 52 E CA 1.515 57.918 56.400 0.005 0.000 0.876 52 E CB -0.583 29.082 29.700 -0.058 0.000 0.843 52 E HN 0.488 8.821 8.360 -0.045 0.000 0.530 53 H N -2.850 116.250 119.070 0.050 0.000 2.788 53 H HA 0.192 4.886 4.556 0.044 -0.111 0.262 53 H C -1.215 174.109 175.328 -0.006 0.000 0.968 53 H CA -0.117 55.976 56.048 0.074 0.000 1.218 53 H CB 3.002 32.895 29.762 0.219 0.000 1.443 53 H HN -0.706 7.586 8.280 0.162 0.086 0.478 54 M N -1.120 118.566 119.600 0.142 0.000 2.124 54 M HA 0.573 5.246 4.480 -0.057 -0.227 0.280 54 M C -1.782 174.523 176.300 0.008 0.000 0.954 54 M CA -0.560 54.760 55.300 0.034 0.000 0.958 54 M CB 3.114 35.776 32.600 0.103 0.000 1.611 54 M HN -0.743 7.544 8.290 0.164 0.101 0.449 55 K N 3.701 124.072 120.400 -0.048 0.000 2.156 55 K HA 0.426 4.739 4.320 -0.011 0.000 0.250 55 K C -2.060 174.486 176.600 -0.090 0.000 0.955 55 K CA -1.441 54.819 56.287 -0.044 0.000 0.855 55 K CB 3.297 35.774 32.500 -0.040 0.000 1.101 55 K HN 0.862 8.949 8.250 -0.084 0.113 0.434 56 V N 0.446 120.335 119.914 -0.043 0.000 2.760 56 V HA 0.604 4.867 4.120 -0.127 -0.220 0.309 56 V C -1.073 175.039 176.094 0.030 0.000 1.077 56 V CA -1.685 60.593 62.300 -0.035 0.000 0.910 56 V CB 3.634 35.481 31.823 0.040 0.000 1.008 56 V HN 0.141 8.326 8.190 -0.009 0.000 0.424 57 E N 7.599 127.832 120.200 0.056 0.000 2.489 57 E HA 0.245 4.633 4.350 0.063 0.000 0.232 57 E C -1.796 174.889 176.600 0.141 0.000 0.990 57 E CA -2.150 54.296 56.400 0.076 0.000 0.768 57 E CB 1.000 30.723 29.700 0.039 0.000 1.270 57 E HN 0.347 8.737 8.360 0.049 0.000 0.423 58 N N 6.544 125.331 118.700 0.144 0.000 2.452 58 N HA -0.084 4.786 4.740 0.216 0.000 0.266 58 N C -0.369 175.214 175.510 0.122 0.000 1.175 58 N CA 1.363 54.509 53.050 0.160 0.000 0.945 58 N CB 0.403 38.971 38.487 0.135 0.000 1.063 58 N HN 0.439 8.891 8.380 0.119 0.000 0.472 59 S N 3.993 119.778 115.700 0.142 0.000 2.720 59 S HA 0.243 4.762 4.470 0.082 0.000 0.287 59 S C -1.006 173.663 174.600 0.115 0.000 1.168 59 S CA -1.401 56.865 58.200 0.109 0.000 0.832 59 S CB 3.104 66.361 63.200 0.095 0.000 1.166 59 S HN 0.052 8.474 8.310 0.187 0.000 0.493 60 E N 0.584 120.837 120.200 0.089 0.000 2.007 60 E HA -0.441 3.950 4.350 0.069 0.000 0.194 60 E C 1.666 178.335 176.600 0.116 0.000 0.999 60 E CA 2.888 59.336 56.400 0.081 0.000 0.811 60 E CB 0.101 29.835 29.700 0.058 0.000 0.762 60 E HN 0.312 8.715 8.360 0.072 0.000 0.450 61 N N -1.836 116.948 118.700 0.139 0.000 2.182 61 N HA -0.307 4.532 4.740 0.165 0.000 0.192 61 N C 0.137 175.841 175.510 0.323 0.000 1.007 61 N CA 2.556 55.735 53.050 0.215 0.000 0.873 61 N CB 0.153 38.764 38.487 0.206 0.000 0.998 61 N HN 0.081 8.526 8.380 0.107 0.000 0.436 62 G N -5.700 103.312 108.800 0.353 0.000 2.404 62 G HA2 -0.082 3.956 3.960 0.130 0.000 0.253 62 G HA3 -0.082 4.014 3.960 0.227 0.000 0.253 62 G C -3.166 171.959 174.900 0.374 0.000 1.253 62 G CA -0.417 44.861 45.100 0.296 0.000 0.917 62 G HN -0.721 7.631 8.290 0.299 0.117 0.480 63 S N 0.338 116.255 115.700 0.362 0.000 2.521 63 S HA 0.502 5.373 4.470 0.439 -0.138 0.295 63 S C -1.620 173.453 174.600 0.789 0.000 1.098 63 S CA -1.760 56.754 58.200 0.524 0.000 0.999 63 S CB 2.176 65.650 63.200 0.456 0.000 1.034 63 S HN -0.156 8.250 8.310 0.159 0.000 0.483 64 K N 6.326 127.062 120.400 0.560 0.000 2.259 64 K HA 0.620 5.359 4.320 0.414 -0.171 0.249 64 K C -2.155 174.310 176.600 -0.224 0.000 0.942 64 K CA -1.720 54.736 56.287 0.281 0.000 0.816 64 K CB 3.756 36.361 32.500 0.175 0.000 1.155 64 K HN -0.187 8.312 8.250 0.415 0.000 0.428 65 L N 6.846 127.691 121.223 -0.631 0.000 2.427 65 L HA 0.764 4.914 4.340 -0.626 -0.185 0.264 65 L C -1.779 174.780 176.870 -0.519 0.000 0.989 65 L CA -0.720 53.601 54.840 -0.865 0.000 0.865 65 L CB 2.650 43.641 42.059 -1.780 0.000 1.209 65 L HN 0.762 8.590 8.230 -0.488 0.110 0.430 66 T N 9.871 124.238 114.554 -0.312 0.000 2.856 66 T HA 0.465 4.864 4.350 -0.245 -0.196 0.292 66 T C -0.595 173.972 174.700 -0.222 0.000 0.980 66 T CA 1.112 63.074 62.100 -0.230 0.000 1.091 66 T CB 1.232 70.012 68.868 -0.145 0.000 0.936 66 T HN 0.830 8.816 8.240 -0.261 0.098 0.503 67 I N 7.218 127.646 120.570 -0.237 0.000 2.428 67 I HA 0.372 4.552 4.170 -0.266 -0.170 0.279 67 I C -1.501 174.480 176.117 -0.226 0.000 1.040 67 I CA -0.883 60.247 61.300 -0.282 0.000 1.171 67 I CB 0.593 38.365 38.000 -0.380 0.000 1.312 67 I HN 0.336 8.408 8.210 -0.230 0.000 0.470 68 L N 6.505 127.642 121.223 -0.142 0.000 2.375 68 L HA 0.172 4.461 4.340 -0.084 0.000 0.271 68 L C 0.765 177.564 176.870 -0.118 0.000 1.107 68 L CA -0.355 54.442 54.840 -0.072 0.000 0.806 68 L CB 0.705 42.779 42.059 0.026 0.000 1.146 68 L HN 0.312 8.380 8.230 -0.101 0.102 0.447 69 A N -1.064 121.697 122.820 -0.099 0.000 2.610 69 A HA -0.416 3.952 4.320 -0.078 -0.095 0.299 69 A C -0.491 176.967 177.584 -0.211 0.000 1.487 69 A CA 0.159 52.109 52.037 -0.145 0.000 0.743 69 A CB -2.210 16.708 19.000 -0.137 0.000 1.070 69 A HN 0.487 8.601 8.150 -0.061 0.000 0.439 70 A N -1.878 120.853 122.820 -0.149 0.000 2.592 70 A HA -0.354 3.856 4.320 -0.183 0.000 0.250 70 A C 0.210 177.836 177.584 0.070 0.000 1.017 70 A CA 1.223 53.217 52.037 -0.072 0.000 0.794 70 A CB 0.236 19.197 19.000 -0.065 0.000 0.917 70 A HN -0.499 7.569 8.150 -0.138 0.000 0.515 71 R N 3.710 124.415 120.500 0.342 0.000 2.674 71 R HA 0.075 4.435 4.340 0.033 0.000 0.266 71 R C 0.517 176.866 176.300 0.081 0.000 1.016 71 R CA -1.542 54.621 56.100 0.104 0.000 1.062 71 R CB 1.400 31.657 30.300 -0.073 0.000 1.142 71 R HN 0.284 9.207 8.270 1.088 0.000 0.517 72 Q N 0.523 120.338 119.800 0.024 0.000 2.170 72 Q HA -0.356 4.011 4.340 0.046 0.000 0.203 72 Q C 2.169 178.185 176.000 0.026 0.000 0.976 72 Q CA 4.111 59.931 55.803 0.028 0.000 0.858 72 Q CB -0.130 28.615 28.738 0.012 0.000 0.907 72 Q HN 0.554 8.828 8.270 0.005 0.000 0.433 73 E N -3.223 116.961 120.200 -0.026 0.000 2.158 73 E HA -0.258 4.085 4.350 -0.012 0.000 0.191 73 E C 1.279 177.881 176.600 0.002 0.000 0.982 73 E CA 2.185 58.559 56.400 -0.044 0.000 0.823 73 E CB -0.849 28.786 29.700 -0.110 0.000 0.766 73 E HN 0.386 8.687 8.360 -0.061 0.023 0.468 74 H N -0.901 118.204 119.070 0.058 0.000 2.460 74 H HA -0.273 4.343 4.556 0.100 0.000 0.297 74 H C 0.186 175.603 175.328 0.148 0.000 1.103 74 H CA 1.573 57.684 56.048 0.104 0.000 1.292 74 H CB 0.060 29.877 29.762 0.092 0.000 1.376 74 H HN -0.740 7.409 8.280 -0.040 0.108 0.531 75 C N -0.688 118.747 119.300 0.224 0.000 2.592 75 C HA -0.413 4.185 4.460 0.231 0.000 0.408 75 C C -0.782 174.340 174.990 0.219 0.000 1.436 75 C CA 1.962 61.100 59.018 0.201 0.000 1.595 75 C CB -1.779 26.042 27.740 0.136 0.000 2.487 75 C HN -0.780 7.403 8.230 0.173 0.151 0.610 76 G N 6.223 115.167 108.800 0.239 0.000 2.320 76 G HA2 -0.053 4.137 3.960 0.385 0.000 0.297 76 G HA3 -0.053 4.116 3.960 0.349 0.000 0.297 76 G C -2.539 172.337 174.900 -0.041 0.000 1.344 76 G CA -0.516 44.725 45.100 0.237 0.000 0.851 76 G HN -0.549 7.908 8.290 0.277 0.000 0.567 77 C N 2.548 121.525 119.300 -0.539 0.000 2.347 77 C HA 0.684 5.366 4.460 0.009 -0.216 0.353 77 C C -0.514 174.225 174.990 -0.418 0.000 1.273 77 C CA -1.265 57.517 59.018 -0.394 0.000 1.861 77 C CB 0.480 27.925 27.740 -0.491 0.000 2.420 77 C HN 0.153 7.692 8.230 -1.152 0.000 0.542 78 Y N 6.844 127.096 120.300 -0.081 0.000 2.496 78 Y HA 0.085 4.714 4.550 0.027 -0.063 0.325 78 Y C -0.167 175.776 175.900 0.072 0.000 1.271 78 Y CA -0.857 57.287 58.100 0.074 0.000 1.368 78 Y CB 2.603 41.239 38.460 0.294 0.000 1.415 78 Y HN 0.744 9.335 8.280 0.519 0.000 0.527 79 T N 0.088 114.804 114.554 0.269 0.000 3.483 79 T HA 0.184 4.716 4.350 -0.012 -0.189 0.329 79 T C -2.006 172.596 174.700 -0.163 0.000 1.014 79 T CA 0.098 62.210 62.100 0.021 0.000 1.056 79 T CB 2.024 70.869 68.868 -0.037 0.000 1.090 79 T HN 0.807 9.291 8.240 0.408 0.000 0.460 80 L N 9.310 130.243 121.223 -0.482 0.000 2.255 80 L HA 0.602 4.486 4.340 -0.996 -0.141 0.289 80 L C -2.000 174.525 176.870 -0.575 0.000 1.046 80 L CA -0.741 53.572 54.840 -0.878 0.000 0.816 80 L CB 0.959 42.239 42.059 -1.299 0.000 1.197 80 L HN 0.130 8.073 8.230 -0.478 0.000 0.427 81 L N 9.288 130.260 121.223 -0.418 0.000 2.307 81 L HA 0.821 5.187 4.340 -0.266 -0.185 0.282 81 L C -1.778 174.945 176.870 -0.245 0.000 1.051 81 L CA -1.353 53.325 54.840 -0.271 0.000 0.804 81 L CB 3.193 45.153 42.059 -0.165 0.000 1.197 81 L HN 0.975 8.956 8.230 -0.414 0.000 0.431 82 V N 2.462 122.257 119.914 -0.198 0.000 2.462 82 V HA 0.735 4.993 4.120 -0.130 -0.216 0.288 82 V C -1.449 174.583 176.094 -0.103 0.000 1.020 82 V CA -2.732 59.478 62.300 -0.149 0.000 0.857 82 V CB 0.566 32.290 31.823 -0.165 0.000 1.013 82 V HN 0.898 8.973 8.190 -0.193 0.000 0.431 83 E N 7.200 127.356 120.200 -0.074 0.000 2.235 83 E HA 0.606 5.047 4.350 -0.059 -0.127 0.265 83 E C -1.637 174.941 176.600 -0.038 0.000 0.940 83 E CA -1.592 54.775 56.400 -0.054 0.000 0.819 83 E CB 3.700 33.374 29.700 -0.044 0.000 1.206 83 E HN -0.124 8.195 8.360 -0.069 0.000 0.409 84 N N 1.116 119.797 118.700 -0.031 0.000 3.043 84 N HA 0.136 4.866 4.740 -0.017 0.000 0.243 84 N C -1.104 174.395 175.510 -0.018 0.000 1.347 84 N CA -0.266 52.771 53.050 -0.022 0.000 0.896 84 N CB 2.324 40.798 38.487 -0.021 0.000 1.501 84 N HN 0.389 8.749 8.380 -0.034 0.000 0.504 85 K N 2.104 122.496 120.400 -0.013 0.000 2.207 85 K HA -0.296 4.017 4.320 -0.010 0.000 0.208 85 K C 0.457 177.050 176.600 -0.013 0.000 1.046 85 K CA 2.293 58.574 56.287 -0.011 0.000 0.929 85 K CB -0.113 32.383 32.500 -0.007 0.000 0.720 85 K HN 0.465 8.709 8.250 -0.010 0.000 0.463 86 L N -4.063 117.151 121.223 -0.015 0.000 1.971 86 L HA -0.141 4.191 4.340 -0.014 0.000 0.208 86 L C 0.929 177.786 176.870 -0.021 0.000 1.083 86 L CA 1.939 56.769 54.840 -0.017 0.000 0.753 86 L CB -0.033 42.015 42.059 -0.018 0.000 0.893 86 L HN -0.114 8.065 8.230 -0.016 0.042 0.436 87 G N -5.604 103.179 108.800 -0.028 0.000 3.100 87 G HA2 0.197 4.140 3.960 -0.029 0.000 0.174 87 G HA3 0.197 4.137 3.960 -0.035 0.000 0.174 87 G C -2.440 172.435 174.900 -0.042 0.000 1.136 87 G CA -0.225 44.856 45.100 -0.033 0.000 0.881 87 G HN -0.401 7.871 8.290 -0.029 0.000 0.616 88 S N -2.285 113.384 115.700 -0.052 0.000 2.587 88 S HA 0.802 5.439 4.470 -0.070 -0.209 0.269 88 S C -1.414 173.136 174.600 -0.084 0.000 1.154 88 S CA -0.666 57.494 58.200 -0.067 0.000 0.824 88 S CB 3.540 66.704 63.200 -0.060 0.000 1.118 88 S HN -0.097 8.183 8.310 -0.050 0.000 0.462 89 R N -1.175 119.258 120.500 -0.111 0.000 2.710 89 R HA 0.260 4.527 4.340 -0.120 0.000 0.270 89 R C -2.480 173.710 176.300 -0.183 0.000 1.021 89 R CA -0.852 55.165 56.100 -0.140 0.000 0.889 89 R CB 3.855 34.064 30.300 -0.151 0.000 1.243 89 R HN 0.360 8.467 8.270 -0.116 0.093 0.464 90 Q N 0.981 120.659 119.800 -0.204 0.000 2.268 90 Q HA 0.928 5.325 4.340 -0.298 -0.236 0.266 90 Q C -2.104 173.718 176.000 -0.297 0.000 1.006 90 Q CA -1.460 54.196 55.803 -0.246 0.000 0.824 90 Q CB 3.543 32.178 28.738 -0.171 0.000 1.306 90 Q HN 0.195 8.356 8.270 -0.182 0.000 0.424 91 A N 4.052 126.598 122.820 -0.457 0.000 2.326 91 A HA 0.398 4.488 4.320 -0.384 0.000 0.303 91 A C -2.178 175.210 177.584 -0.327 0.000 1.164 91 A CA -1.971 49.735 52.037 -0.552 0.000 0.929 91 A CB 2.776 21.014 19.000 -1.269 0.000 1.363 91 A HN 0.399 8.233 8.150 -0.527 0.000 0.498 92 Q N -2.394 117.322 119.800 -0.140 0.000 2.353 92 Q HA 0.657 5.266 4.340 0.101 -0.209 0.275 92 Q C -1.722 174.454 176.000 0.294 0.000 1.029 92 Q CA -0.678 55.176 55.803 0.084 0.000 0.848 92 Q CB 4.153 32.896 28.738 0.009 0.000 1.390 92 Q HN 0.065 8.239 8.270 -0.159 0.000 0.401 93 V N 1.670 121.770 119.914 0.311 0.000 2.891 93 V HA 0.278 4.507 4.120 0.182 0.000 0.304 93 V C -2.654 173.542 176.094 0.171 0.000 1.171 93 V CA -2.050 60.391 62.300 0.235 0.000 0.943 93 V CB 3.462 35.389 31.823 0.173 0.000 1.037 93 V HN 0.110 8.466 8.190 0.276 0.000 0.427 94 N N 6.493 125.256 118.700 0.104 0.000 2.498 94 N HA 0.095 4.897 4.740 0.103 0.000 0.287 94 N C -2.125 173.449 175.510 0.107 0.000 1.097 94 N CA 0.301 53.410 53.050 0.098 0.000 0.973 94 N CB 1.840 40.368 38.487 0.068 0.000 1.153 94 N HN 0.322 8.752 8.380 0.083 0.000 0.472 95 L N 2.837 124.157 121.223 0.161 0.000 2.388 95 L HA 0.743 5.323 4.340 0.073 -0.196 0.264 95 L C -1.177 175.778 176.870 0.140 0.000 0.998 95 L CA -1.207 53.720 54.840 0.146 0.000 0.817 95 L CB 4.777 46.977 42.059 0.236 0.000 1.338 95 L HN -0.217 8.122 8.230 0.182 0.000 0.414 96 T N 5.806 120.416 114.554 0.093 0.000 2.916 96 T HA 0.319 4.731 4.350 0.105 0.000 0.298 96 T C -2.185 172.554 174.700 0.065 0.000 1.031 96 T CA -0.485 61.664 62.100 0.083 0.000 0.993 96 T CB 2.488 71.392 68.868 0.061 0.000 1.045 96 T HN -0.181 8.097 8.240 0.064 0.000 0.454 97 V N 5.888 125.844 119.914 0.070 0.000 2.427 97 V HA 0.738 5.131 4.120 0.042 -0.248 0.286 97 V C -0.330 175.785 176.094 0.036 0.000 1.034 97 V CA -1.692 60.641 62.300 0.054 0.000 0.893 97 V CB 1.546 33.411 31.823 0.071 0.000 0.982 97 V HN 0.310 8.549 8.190 0.081 0.000 0.452 98 V N 3.639 123.566 119.914 0.023 0.000 2.483 98 V HA 0.355 4.487 4.120 0.019 0.000 0.297 98 V C -1.130 174.971 176.094 0.011 0.000 1.027 98 V CA -2.219 60.091 62.300 0.016 0.000 0.855 98 V CB 1.960 33.790 31.823 0.012 0.000 0.995 98 V HN 0.686 8.887 8.190 0.018 0.000 0.424 99 D N 6.317 126.723 120.400 0.010 0.000 2.342 99 D HA 0.070 4.713 4.640 0.005 0.000 0.221 99 D C -0.713 175.590 176.300 0.005 0.000 1.101 99 D CA -0.301 53.703 54.000 0.007 0.000 0.837 99 D CB 0.139 40.944 40.800 0.008 0.000 0.938 99 D HN 0.473 8.851 8.370 0.012 0.000 0.508 100 K N -0.519 119.884 120.400 0.005 0.000 2.098 100 K HA 0.337 4.659 4.320 0.004 0.000 0.258 100 K C -1.827 174.775 176.600 0.002 0.000 0.973 100 K CA -2.272 54.017 56.287 0.004 0.000 0.898 100 K CB 0.846 33.349 32.500 0.005 0.000 1.057 100 K HN -0.559 7.603 8.250 0.006 0.092 0.447 101 P HA 0.032 4.451 4.420 -0.001 0.000 0.296 101 P C -1.122 176.178 177.300 -0.001 0.000 1.295 101 P CA -0.622 62.478 63.100 -0.000 0.000 0.754 101 P CB 0.536 32.236 31.700 -0.000 0.000 1.311 102 D N -1.000 119.399 120.400 -0.002 0.000 2.449 102 D HA -0.161 4.478 4.640 -0.002 0.000 0.236 102 D C -0.970 175.330 176.300 -0.001 0.000 1.149 102 D CA -0.939 53.059 54.000 -0.002 0.000 0.878 102 D CB -0.535 40.263 40.800 -0.003 0.000 1.198 102 D HN 0.008 8.377 8.370 -0.002 0.000 0.446 103 P HA 0.233 4.654 4.420 0.002 0.000 0.272 103 P C -2.066 175.234 177.300 0.001 0.000 1.240 103 P CA -1.186 61.915 63.100 0.001 0.000 0.791 103 P CB -0.689 31.012 31.700 0.001 0.000 0.978 104 P HA 0.031 4.452 4.420 0.001 0.000 0.272 104 P C -1.573 175.727 177.300 0.001 0.000 1.223 104 P CA -0.164 62.936 63.100 0.001 0.000 0.784 104 P CB 0.854 32.555 31.700 0.002 0.000 0.923 105 A N 0.774 123.594 122.820 0.000 0.000 2.340 105 A HA 0.308 4.628 4.320 0.000 0.000 0.331 105 A C -0.654 176.931 177.584 0.000 0.000 1.140 105 A CA -0.242 51.795 52.037 0.000 0.000 0.801 105 A CB 1.685 20.685 19.000 -0.000 0.000 1.234 105 A HN 0.162 8.312 8.150 0.000 0.000 0.469 106 G N 0.786 109.586 108.800 0.001 0.000 5.515 106 G HA2 -0.050 3.911 3.960 0.001 0.000 0.198 106 G HA3 -0.050 3.911 3.960 0.001 0.000 0.198 106 G C -1.415 173.486 174.900 0.001 0.000 0.858 106 G CA 0.808 45.908 45.100 0.001 0.000 0.634 106 G HN 0.242 8.532 8.290 0.000 0.000 0.290 107 T N 0.130 114.684 114.554 0.000 0.000 2.867 107 T HA 0.397 4.748 4.350 0.001 0.000 0.282 107 T C -1.467 173.233 174.700 0.000 0.000 1.000 107 T CA -3.640 58.460 62.100 0.000 0.000 1.042 107 T CB 0.401 69.269 68.868 0.000 0.000 0.973 107 T HN -0.428 7.812 8.240 0.000 0.000 0.465 108 P HA -0.038 4.383 4.420 0.000 0.000 0.271 108 P C -0.329 176.971 177.300 0.000 0.000 1.233 108 P CA 0.220 63.321 63.100 0.000 0.000 0.764 108 P CB 0.064 31.765 31.700 0.000 0.000 0.825 109 S N 0.534 116.234 115.700 -0.000 0.000 3.635 109 S HA -0.329 4.141 4.470 -0.000 0.000 0.328 109 S C 0.059 174.658 174.600 -0.000 0.000 1.135 109 S CA 0.053 58.253 58.200 -0.000 0.000 0.942 109 S CB -0.147 63.053 63.200 -0.000 0.000 0.930 109 S HN 0.341 8.651 8.310 -0.000 0.000 0.512 110 G N 2.211 111.011 108.800 -0.000 0.000 2.549 110 G HA2 0.023 3.983 3.960 -0.001 0.000 0.219 110 G HA3 0.023 3.983 3.960 -0.001 0.000 0.219 110 G C -1.446 173.453 174.900 -0.001 0.000 1.677 110 G CA 0.580 45.679 45.100 -0.001 0.000 0.929 110 G HN -0.241 8.031 8.290 -0.000 0.018 0.549 111 P HA 0.007 4.426 4.420 -0.002 0.000 0.234 111 P C -0.422 176.878 177.300 -0.001 0.000 1.167 111 P CA 0.179 63.278 63.100 -0.001 0.000 0.763 111 P CB 0.204 31.903 31.700 -0.001 0.000 0.835 112 S N -3.299 112.400 115.700 -0.001 0.000 3.641 112 S HA -0.378 4.092 4.470 -0.001 0.000 0.346 112 S C -1.645 172.955 174.600 -0.001 0.000 1.074 112 S CA 1.067 59.267 58.200 -0.001 0.000 1.026 112 S CB -0.432 62.767 63.200 -0.001 0.000 0.908 112 S HN 0.354 8.588 8.310 -0.001 0.075 0.479 113 S N 0.506 116.205 115.700 -0.001 0.000 2.449 113 S HA 0.115 4.585 4.470 -0.001 0.000 0.310 113 S C 0.002 174.602 174.600 -0.001 0.000 1.096 113 S CA -0.831 57.369 58.200 -0.001 0.000 1.095 113 S CB 1.031 64.230 63.200 -0.001 0.000 1.007 113 S HN -0.294 8.004 8.310 -0.001 0.012 0.474 114 G N 0.000 108.800 108.800 -0.001 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 114 G HN 0.000 8.290 8.290 -0.001 0.000 0.925