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 2rmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWYH GHMSGGQAET LLQAKGEPWT FLVRESLSQP GDFVLSVLSD DATA SEQUENCE QPKAGPGSPL RVTHIKVMCE GGRYTVGGLE TFDSLTDLVE HFKKTGIEEA DATA SEQUENCE SGAFVYLRQP YYSGPSSG 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 0.998 116.685 115.700 -0.021 0.000 2.649 2 S HA 0.181 4.640 4.470 -0.019 0.000 0.274 2 S C -1.676 172.908 174.600 -0.027 0.000 1.176 2 S CA -0.173 58.013 58.200 -0.022 0.000 0.988 2 S CB 1.223 64.409 63.200 -0.023 0.000 1.071 2 S HN 0.014 8.310 8.310 -0.024 0.000 0.478 3 S N 4.166 119.851 115.700 -0.025 0.000 2.489 3 S HA 0.266 4.717 4.470 -0.032 0.000 0.277 3 S C -0.873 173.707 174.600 -0.034 0.000 1.230 3 S CA -0.175 58.008 58.200 -0.029 0.000 1.053 3 S CB 0.153 63.338 63.200 -0.024 0.000 0.955 3 S HN 0.331 8.628 8.310 -0.022 0.000 0.488 4 G N 3.627 112.401 108.800 -0.043 0.000 2.139 4 G HA2 -0.034 3.898 3.960 -0.047 0.000 0.315 4 G HA3 -0.034 3.897 3.960 -0.048 0.000 0.315 4 G C -1.863 172.998 174.900 -0.066 0.000 1.599 4 G CA -0.001 45.069 45.100 -0.050 0.000 0.960 4 G HN 0.006 8.269 8.290 -0.045 0.000 0.615 5 S N 3.521 119.177 115.700 -0.072 0.000 2.464 5 S HA 0.150 4.564 4.470 -0.094 0.000 0.313 5 S C 0.136 174.668 174.600 -0.113 0.000 1.078 5 S CA -0.613 57.532 58.200 -0.091 0.000 1.096 5 S CB 0.530 63.679 63.200 -0.084 0.000 1.032 5 S HN -0.023 8.248 8.310 -0.066 0.000 0.498 6 S N 7.498 123.124 115.700 -0.123 0.000 2.465 6 S HA 0.171 4.572 4.470 -0.116 0.000 0.279 6 S C 0.340 174.852 174.600 -0.146 0.000 1.201 6 S CA 0.074 58.198 58.200 -0.126 0.000 1.053 6 S CB 0.879 64.009 63.200 -0.117 0.000 0.953 6 S HN 0.185 8.420 8.310 -0.125 0.000 0.488 7 G N 2.482 111.159 108.800 -0.205 0.000 3.372 7 G HA2 0.354 4.161 3.960 -0.255 0.000 0.178 7 G HA3 0.354 3.886 3.960 -0.713 0.000 0.178 7 G C -1.685 173.141 174.900 -0.123 0.000 1.817 7 G CA -0.853 44.032 45.100 -0.357 0.000 0.996 7 G HN 0.276 8.446 8.290 -0.200 0.000 0.559 8 W N -5.375 116.046 121.300 0.203 0.000 2.599 8 W HA 0.382 5.069 4.660 0.045 0.000 0.396 8 W C -1.940 174.693 176.519 0.191 0.000 0.944 8 W CA -2.974 54.453 57.345 0.137 0.000 2.042 8 W CB 0.044 29.576 29.460 0.121 0.000 1.184 8 W HN -0.162 7.321 8.180 -1.163 0.000 0.604 9 Y N 1.947 122.422 120.300 0.292 0.000 2.404 9 Y HA -0.052 4.953 4.550 0.534 -0.134 0.344 9 Y C -0.862 175.099 175.900 0.102 0.000 0.970 9 Y CA 0.442 58.731 58.100 0.314 0.000 1.180 9 Y CB 0.418 38.996 38.460 0.197 0.000 1.138 9 Y HN -0.403 7.936 8.280 0.207 0.065 0.510 10 H N 6.747 125.798 119.070 -0.031 0.000 2.337 10 H HA 0.047 4.652 4.556 0.082 0.000 0.311 10 H C 0.508 175.795 175.328 -0.068 0.000 1.054 10 H CA 2.401 58.450 56.048 0.002 0.000 1.385 10 H CB 2.063 31.841 29.762 0.027 0.000 1.437 10 H HN 0.495 8.825 8.280 0.085 0.000 0.553 11 G N -3.201 105.528 108.800 -0.118 0.000 2.715 11 G HA2 -0.337 3.595 3.960 -0.267 0.000 0.221 11 G HA3 -0.337 3.561 3.960 -0.103 0.000 0.221 11 G C -0.684 174.165 174.900 -0.084 0.000 1.204 11 G CA -0.486 44.517 45.100 -0.161 0.000 1.063 11 G HN -0.501 7.668 8.290 -0.202 0.000 0.586 12 H N 5.727 124.817 119.070 0.033 0.000 3.216 12 H HA -0.251 4.304 4.556 -0.002 0.000 0.283 12 H C -0.782 174.551 175.328 0.007 0.000 0.921 12 H CA 1.309 57.366 56.048 0.015 0.000 1.419 12 H CB -1.485 28.294 29.762 0.028 0.000 1.460 12 H HN 0.132 8.217 8.280 -0.326 0.000 0.553 13 M N 3.958 123.621 119.600 0.105 0.000 2.660 13 M HA 0.151 4.825 4.480 0.040 -0.170 0.281 13 M C -2.254 174.045 176.300 -0.003 0.000 1.131 13 M CA 0.178 55.498 55.300 0.033 0.000 0.858 13 M CB 3.700 36.297 32.600 -0.005 0.000 1.732 13 M HN -0.021 8.334 8.290 0.109 0.000 0.516 14 S N 2.324 118.009 115.700 -0.025 0.000 2.593 14 S HA 0.422 4.864 4.470 -0.046 0.000 0.297 14 S C 0.758 175.310 174.600 -0.079 0.000 1.112 14 S CA -1.841 56.331 58.200 -0.048 0.000 1.043 14 S CB 2.794 65.968 63.200 -0.044 0.000 1.054 14 S HN 0.048 8.641 8.310 -0.022 -0.297 0.516 15 G N 3.871 112.600 108.800 -0.118 0.000 2.628 15 G HA2 -0.369 3.457 3.960 -0.224 0.000 0.217 15 G HA3 -0.369 3.432 3.960 -0.264 0.000 0.217 15 G C 1.064 175.853 174.900 -0.185 0.000 1.240 15 G CA 2.410 47.383 45.100 -0.211 0.000 0.792 15 G HN 0.645 8.872 8.290 -0.106 0.000 0.593 16 G N -0.467 108.246 108.800 -0.145 0.000 2.517 16 G HA2 -0.302 3.598 3.960 -0.099 0.000 0.222 16 G HA3 -0.302 3.610 3.960 -0.079 0.000 0.222 16 G C 1.389 176.250 174.900 -0.064 0.000 1.109 16 G CA 1.592 46.635 45.100 -0.095 0.000 0.746 16 G HN 0.349 8.556 8.290 -0.139 0.000 0.576 17 Q N 2.139 121.901 119.800 -0.063 0.000 1.941 17 Q HA -0.355 3.959 4.340 -0.043 0.000 0.201 17 Q C 2.097 178.058 176.000 -0.064 0.000 0.982 17 Q CA 2.527 58.299 55.803 -0.051 0.000 0.839 17 Q CB -0.028 28.685 28.738 -0.042 0.000 0.904 17 Q HN -0.525 7.545 8.270 -0.072 0.156 0.427 18 A N -0.366 122.411 122.820 -0.071 0.000 1.909 18 A HA -0.433 3.785 4.320 -0.170 0.000 0.221 18 A C 2.100 179.625 177.584 -0.097 0.000 1.223 18 A CA 3.195 55.171 52.037 -0.101 0.000 0.658 18 A CB -1.039 17.936 19.000 -0.042 0.000 0.831 18 A HN -0.237 7.872 8.150 -0.067 0.000 0.462 19 E N -2.285 117.918 120.200 0.005 0.000 2.086 19 E HA -0.473 3.865 4.350 -0.021 0.000 0.200 19 E C 2.410 178.961 176.600 -0.081 0.000 1.012 19 E CA 3.395 59.791 56.400 -0.005 0.000 0.812 19 E CB -0.284 29.448 29.700 0.053 0.000 0.743 19 E HN -0.420 7.968 8.360 0.046 -0.000 0.453 20 T N 1.871 116.382 114.554 -0.072 0.000 2.614 20 T HA -0.307 4.006 4.350 -0.062 0.000 0.263 20 T C 1.876 176.513 174.700 -0.106 0.000 1.055 20 T CA 4.691 66.748 62.100 -0.071 0.000 1.162 20 T CB -0.385 68.456 68.868 -0.045 0.000 0.863 20 T HN -0.155 7.966 8.240 -0.056 0.086 0.414 21 L N 0.602 121.747 121.223 -0.130 0.000 2.021 21 L HA -0.392 3.925 4.340 -0.038 0.000 0.215 21 L C 2.454 179.079 176.870 -0.409 0.000 1.074 21 L CA 3.743 58.475 54.840 -0.180 0.000 0.760 21 L CB -0.964 40.979 42.059 -0.192 0.000 0.889 21 L HN -0.642 7.522 8.230 -0.109 0.000 0.433 22 L N -2.564 118.371 121.223 -0.480 0.000 1.948 22 L HA -0.528 3.359 4.340 -0.756 0.000 0.212 22 L C 2.306 179.015 176.870 -0.268 0.000 1.074 22 L CA 3.059 57.605 54.840 -0.489 0.000 0.753 22 L CB -0.553 41.282 42.059 -0.372 0.000 0.888 22 L HN 0.299 8.301 8.230 -0.377 0.002 0.432 23 Q N -2.394 117.294 119.800 -0.187 0.000 2.173 23 Q HA -0.503 3.758 4.340 -0.133 0.000 0.208 23 Q C 2.807 178.750 176.000 -0.094 0.000 0.989 23 Q CA 2.867 58.594 55.803 -0.127 0.000 0.872 23 Q CB -0.144 28.537 28.738 -0.096 0.000 0.909 23 Q HN 0.142 8.201 8.270 -0.183 0.101 0.420 24 A N -2.008 120.762 122.820 -0.083 0.000 1.902 24 A HA -0.224 4.080 4.320 -0.026 0.000 0.217 24 A C 1.586 179.168 177.584 -0.004 0.000 1.181 24 A CA 2.245 54.264 52.037 -0.031 0.000 0.623 24 A CB -0.530 18.468 19.000 -0.002 0.000 0.818 24 A HN 0.333 8.396 8.150 -0.110 0.021 0.443 25 K N -0.544 119.853 120.400 -0.004 0.000 2.152 25 K HA -0.248 4.145 4.320 0.122 0.000 0.206 25 K C 1.118 177.722 176.600 0.007 0.000 1.048 25 K CA 1.169 57.492 56.287 0.061 0.000 0.933 25 K CB -0.094 32.464 32.500 0.096 0.000 0.721 25 K HN -0.287 7.815 8.250 -0.074 0.103 0.447 26 G N -3.667 105.106 108.800 -0.045 0.000 2.225 26 G HA2 -0.400 3.510 3.960 -0.082 0.000 0.267 26 G HA3 -0.400 3.535 3.960 -0.040 0.000 0.267 26 G C -0.681 174.178 174.900 -0.067 0.000 1.024 26 G CA 0.411 45.475 45.100 -0.059 0.000 0.784 26 G HN -0.516 7.616 8.290 -0.070 0.116 0.507 27 E N -0.139 120.016 120.200 -0.074 0.000 2.165 27 E HA 0.525 4.829 4.350 -0.076 0.000 0.266 27 E C -2.101 174.405 176.600 -0.156 0.000 0.889 27 E CA -3.597 52.757 56.400 -0.076 0.000 0.756 27 E CB 2.064 31.760 29.700 -0.006 0.000 1.131 27 E HN -0.265 8.024 8.360 -0.076 0.025 0.411 28 P HA 0.086 4.288 4.420 -0.624 -0.157 0.271 28 P C -0.809 176.231 177.300 -0.432 0.000 1.216 28 P CA -0.174 62.548 63.100 -0.631 0.000 0.776 28 P CB 0.459 31.595 31.700 -0.940 0.000 0.881 29 W N -3.857 117.475 121.300 0.054 0.000 4.034 29 W HA -0.443 4.406 4.660 0.089 -0.135 0.345 29 W C -0.793 175.798 176.519 0.121 0.000 1.308 29 W CA -0.164 57.244 57.345 0.106 0.000 0.740 29 W CB -3.474 26.086 29.460 0.166 0.000 2.404 29 W HN 0.732 8.607 8.180 -0.509 0.000 1.353 30 T N 1.857 116.510 114.554 0.165 0.000 2.875 30 T HA 0.733 5.392 4.350 0.098 -0.250 0.307 30 T C 0.183 174.910 174.700 0.045 0.000 1.013 30 T CA 0.313 62.455 62.100 0.070 0.000 0.970 30 T CB 0.549 69.398 68.868 -0.032 0.000 0.986 30 T HN -0.771 7.473 8.240 0.043 0.022 0.536 31 F N 6.980 126.940 119.950 0.017 0.000 2.370 31 F HA 1.011 5.716 4.527 -0.074 -0.222 0.324 31 F C -2.064 173.731 175.800 -0.009 0.000 1.116 31 F CA -2.663 55.311 58.000 -0.043 0.000 1.123 31 F CB 2.379 41.327 39.000 -0.086 0.000 1.238 31 F HN -0.303 8.166 8.300 0.282 0.000 0.536 32 L N -3.987 117.246 121.223 0.016 0.000 2.611 32 L HA 0.360 4.707 4.340 0.012 0.000 0.260 32 L C -2.293 174.650 176.870 0.123 0.000 0.924 32 L CA 0.120 54.988 54.840 0.047 0.000 0.901 32 L CB 3.582 45.667 42.059 0.043 0.000 1.369 32 L HN 0.292 8.599 8.230 0.129 0.000 0.415 33 V N 2.922 122.979 119.914 0.238 0.000 2.509 33 V HA 0.456 4.757 4.120 0.063 -0.143 0.284 33 V C -0.504 175.621 176.094 0.052 0.000 1.047 33 V CA -1.325 61.071 62.300 0.158 0.000 0.952 33 V CB 0.679 32.694 31.823 0.320 0.000 0.988 33 V HN 0.370 8.798 8.190 0.397 0.000 0.469 34 R N 2.602 123.055 120.500 -0.079 0.000 2.643 34 R HA 0.398 4.634 4.340 -0.304 -0.078 0.269 34 R C -2.164 174.031 176.300 -0.175 0.000 1.037 34 R CA -1.456 54.539 56.100 -0.175 0.000 0.894 34 R CB 2.771 33.022 30.300 -0.081 0.000 1.238 34 R HN -0.178 8.083 8.270 -0.015 0.000 0.459 35 E N 2.644 122.708 120.200 -0.226 0.000 2.259 35 E HA 0.106 4.323 4.350 -0.222 0.000 0.281 35 E C -0.082 176.445 176.600 -0.122 0.000 1.037 35 E CA -0.192 56.099 56.400 -0.182 0.000 0.854 35 E CB 0.891 30.499 29.700 -0.153 0.000 1.051 35 E HN -0.161 7.997 8.360 -0.263 0.044 0.409 36 S N 3.463 119.075 115.700 -0.146 0.000 2.731 36 S HA -0.297 4.134 4.470 -0.065 0.000 0.249 36 S C -0.178 174.392 174.600 -0.050 0.000 1.390 36 S CA 1.175 59.322 58.200 -0.088 0.000 0.964 36 S CB 0.531 63.674 63.200 -0.095 0.000 0.965 36 S HN 0.137 8.310 8.310 -0.229 0.000 0.579 37 L N 0.951 122.153 121.223 -0.034 0.000 2.265 37 L HA 0.023 4.373 4.340 0.016 0.000 0.289 37 L C 0.031 176.893 176.870 -0.013 0.000 1.033 37 L CA -0.454 54.380 54.840 -0.011 0.000 0.814 37 L CB 0.394 42.443 42.059 -0.018 0.000 1.203 37 L HN -0.101 8.104 8.230 -0.042 0.000 0.423 38 S N 0.753 116.454 115.700 0.002 0.000 3.364 38 S HA -0.445 4.031 4.470 0.010 0.000 0.361 38 S C -0.915 173.678 174.600 -0.013 0.000 1.107 38 S CA 1.316 59.516 58.200 -0.000 0.000 1.029 38 S CB -0.069 63.130 63.200 -0.001 0.000 0.912 38 S HN 0.433 8.757 8.310 0.024 0.000 0.513 39 Q N 0.153 119.934 119.800 -0.032 0.000 2.288 39 Q HA 0.144 4.472 4.340 -0.019 0.000 0.254 39 Q C -1.833 174.145 176.000 -0.037 0.000 0.932 39 Q CA -2.073 53.708 55.803 -0.036 0.000 0.902 39 Q CB 0.977 29.681 28.738 -0.056 0.000 1.203 39 Q HN -0.174 8.019 8.270 -0.041 0.053 0.415 40 P HA -0.052 4.375 4.420 0.011 0.000 0.269 40 P C -0.215 177.102 177.300 0.029 0.000 1.263 40 P CA -0.036 63.072 63.100 0.013 0.000 0.813 40 P CB -0.349 31.366 31.700 0.026 0.000 0.868 41 G N 5.530 114.343 108.800 0.021 0.000 2.369 41 G HA2 -0.440 3.550 3.960 0.050 0.000 0.286 41 G HA3 -0.440 3.616 3.960 0.160 0.000 0.286 41 G C -1.412 173.568 174.900 0.133 0.000 0.938 41 G CA 0.736 45.889 45.100 0.089 0.000 1.271 41 G HN 0.240 8.531 8.290 0.002 0.000 0.488 42 D N -1.628 118.706 120.400 -0.109 0.000 2.559 42 D HA 0.193 5.031 4.640 0.330 0.000 0.250 42 D C -1.900 174.166 176.300 -0.390 0.000 1.135 42 D CA -0.824 53.180 54.000 0.007 0.000 0.955 42 D CB 3.014 43.828 40.800 0.022 0.000 1.442 42 D HN -0.730 7.464 8.370 -0.293 0.000 0.471 43 F N -3.319 116.614 119.950 -0.029 0.000 2.754 43 F HA 0.294 4.800 4.527 -0.035 0.000 0.320 43 F C -1.556 174.205 175.800 -0.065 0.000 1.156 43 F CA -1.168 56.791 58.000 -0.069 0.000 0.950 43 F CB 3.725 42.621 39.000 -0.172 0.000 1.388 43 F HN -0.173 8.319 8.300 0.320 0.000 0.485 44 V N -1.266 118.727 119.914 0.132 0.000 2.851 44 V HA 0.417 4.718 4.120 0.043 -0.155 0.307 44 V C -2.204 173.901 176.094 0.019 0.000 1.129 44 V CA -0.535 61.795 62.300 0.050 0.000 0.932 44 V CB 4.118 35.956 31.823 0.027 0.000 1.024 44 V HN 0.132 8.423 8.190 0.168 0.000 0.426 45 L N 7.348 128.558 121.223 -0.021 0.000 2.313 45 L HA 0.581 4.899 4.340 -0.038 0.000 0.273 45 L C -1.431 175.405 176.870 -0.057 0.000 1.028 45 L CA -1.261 53.544 54.840 -0.058 0.000 0.871 45 L CB 1.111 43.088 42.059 -0.136 0.000 1.242 45 L HN 0.595 8.810 8.230 -0.024 0.000 0.434 46 S N 7.687 123.366 115.700 -0.035 0.000 2.537 46 S HA 0.511 5.096 4.470 -0.138 -0.198 0.275 46 S C -1.358 173.190 174.600 -0.087 0.000 1.272 46 S CA 0.321 58.468 58.200 -0.088 0.000 1.050 46 S CB 1.228 64.386 63.200 -0.070 0.000 0.961 46 S HN -0.110 8.191 8.310 -0.015 0.000 0.496 47 V N 3.086 122.915 119.914 -0.140 0.000 2.733 47 V HA 0.237 4.563 4.120 -0.007 -0.211 0.306 47 V C -2.161 173.861 176.094 -0.120 0.000 1.084 47 V CA -1.159 61.105 62.300 -0.059 0.000 0.905 47 V CB 4.325 36.156 31.823 0.013 0.000 1.010 47 V HN 0.027 8.077 8.190 -0.233 0.000 0.424 48 L N 8.783 129.943 121.223 -0.105 0.000 2.334 48 L HA 0.517 4.909 4.340 -0.194 -0.168 0.286 48 L C -0.638 176.112 176.870 -0.199 0.000 1.108 48 L CA -1.729 53.010 54.840 -0.168 0.000 0.875 48 L CB 0.366 42.312 42.059 -0.189 0.000 1.246 48 L HN -0.029 8.057 8.230 -0.061 0.107 0.439 49 S N 6.686 122.274 115.700 -0.186 0.000 2.566 49 S HA -0.099 4.276 4.470 -0.158 0.000 0.280 49 S C 0.015 174.291 174.600 -0.540 0.000 1.343 49 S CA 0.233 58.281 58.200 -0.253 0.000 1.036 49 S CB 0.944 64.081 63.200 -0.105 0.000 0.866 49 S HN -0.403 7.810 8.310 -0.162 0.000 0.526 50 D N 0.281 120.077 120.400 -1.006 0.000 2.363 50 D HA -0.087 4.118 4.640 -0.726 0.000 0.226 50 D C -0.471 175.632 176.300 -0.329 0.000 1.020 50 D CA 1.281 54.794 54.000 -0.812 0.000 0.892 50 D CB 0.203 40.394 40.800 -1.016 0.000 0.900 50 D HN 0.324 7.838 8.370 -1.427 0.000 0.531 51 Q N -0.192 119.477 119.800 -0.219 0.000 2.349 51 Q HA 0.388 4.681 4.340 -0.078 0.000 0.254 51 Q C -1.923 174.012 176.000 -0.108 0.000 0.980 51 Q CA -2.811 52.929 55.803 -0.106 0.000 0.924 51 Q CB 0.727 29.434 28.738 -0.051 0.000 1.209 51 Q HN -0.104 7.923 8.270 -0.244 0.096 0.445 52 P HA 0.019 4.383 4.420 -0.093 0.000 0.272 52 P C -1.158 176.107 177.300 -0.059 0.000 1.223 52 P CA -0.186 62.867 63.100 -0.078 0.000 0.784 52 P CB 1.061 32.723 31.700 -0.064 0.000 0.923 53 K N 0.532 120.899 120.400 -0.056 0.000 2.032 53 K HA -0.369 3.925 4.320 -0.043 0.000 0.209 53 K C 0.413 176.993 176.600 -0.033 0.000 1.048 53 K CA 2.483 58.744 56.287 -0.043 0.000 0.927 53 K CB 0.155 32.630 32.500 -0.041 0.000 0.712 53 K HN 0.171 8.384 8.250 -0.062 0.000 0.441 54 A N -3.334 119.467 122.820 -0.032 0.000 2.007 54 A HA 0.165 4.472 4.320 -0.021 0.000 0.200 54 A C -0.619 176.951 177.584 -0.023 0.000 2.019 54 A CA 0.727 52.750 52.037 -0.024 0.000 1.002 54 A CB 1.514 20.501 19.000 -0.021 0.000 1.213 54 A HN -0.459 7.670 8.150 -0.036 0.000 0.635 55 G N -2.643 106.142 108.800 -0.025 0.000 2.976 55 G HA2 0.106 4.053 3.960 -0.022 0.000 0.276 55 G HA3 0.106 4.055 3.960 -0.018 0.000 0.276 55 G C -3.003 171.881 174.900 -0.027 0.000 1.207 55 G CA -0.566 44.521 45.100 -0.022 0.000 0.803 55 G HN -0.266 8.008 8.290 -0.027 0.000 0.572 56 P HA -0.128 4.274 4.420 -0.030 0.000 0.259 56 P C -1.141 176.145 177.300 -0.024 0.000 1.635 56 P CA 0.424 63.510 63.100 -0.024 0.000 1.199 56 P CB -1.676 30.014 31.700 -0.017 0.000 1.850 57 G N 4.499 113.281 108.800 -0.030 0.000 3.609 57 G HA2 -0.123 3.821 3.960 -0.027 0.000 0.219 57 G HA3 -0.123 3.824 3.960 -0.023 0.000 0.219 57 G C -0.541 174.339 174.900 -0.032 0.000 0.951 57 G CA 0.324 45.407 45.100 -0.028 0.000 0.867 57 G HN 0.106 8.354 8.290 -0.037 0.021 0.478 58 S N 3.460 119.138 115.700 -0.036 0.000 2.603 58 S HA 0.262 4.711 4.470 -0.035 0.000 0.268 58 S C -1.206 173.362 174.600 -0.052 0.000 1.317 58 S CA -1.419 56.757 58.200 -0.040 0.000 1.012 58 S CB 0.679 63.856 63.200 -0.038 0.000 0.926 58 S HN -0.594 7.694 8.310 -0.035 0.000 0.539 59 P HA 0.009 4.388 4.420 -0.069 0.000 0.269 59 P C -0.982 176.268 177.300 -0.084 0.000 1.252 59 P CA -0.424 62.636 63.100 -0.067 0.000 0.780 59 P CB 0.359 32.024 31.700 -0.058 0.000 0.829 60 L N 3.374 124.533 121.223 -0.107 0.000 2.613 60 L HA -0.427 3.834 4.340 -0.131 0.000 0.304 60 L C 0.572 177.363 176.870 -0.131 0.000 1.266 60 L CA 1.031 55.789 54.840 -0.137 0.000 0.868 60 L CB 0.143 42.091 42.059 -0.185 0.000 1.111 60 L HN 0.067 8.234 8.230 -0.107 0.000 0.515 61 R N 2.461 122.883 120.500 -0.130 0.000 2.641 61 R HA -0.041 4.240 4.340 -0.099 0.000 0.269 61 R C -0.679 175.523 176.300 -0.163 0.000 1.074 61 R CA 0.259 56.287 56.100 -0.121 0.000 1.133 61 R CB 1.207 31.447 30.300 -0.101 0.000 1.029 61 R HN -0.465 7.724 8.270 -0.135 0.000 0.488 62 V N 3.926 123.726 119.914 -0.189 0.000 2.409 62 V HA 0.383 4.497 4.120 -0.291 -0.169 0.291 62 V C -0.517 175.294 176.094 -0.471 0.000 1.020 62 V CA -0.791 61.309 62.300 -0.334 0.000 0.848 62 V CB 2.012 33.611 31.823 -0.373 0.000 0.990 62 V HN 0.208 8.313 8.190 -0.142 0.000 0.430 63 T N 9.481 123.788 114.554 -0.411 0.000 2.762 63 T HA 0.214 4.407 4.350 -0.261 0.000 0.303 63 T C -1.092 173.374 174.700 -0.391 0.000 0.977 63 T CA -0.456 61.448 62.100 -0.327 0.000 0.961 63 T CB -0.019 68.733 68.868 -0.194 0.000 0.944 63 T HN 0.816 8.754 8.240 -0.327 0.106 0.481 64 H N 8.559 127.581 119.070 -0.081 0.000 2.640 64 H HA 0.167 4.674 4.556 -0.081 0.000 0.297 64 H C -0.996 174.285 175.328 -0.078 0.000 1.073 64 H CA -0.398 55.603 56.048 -0.077 0.000 1.305 64 H CB -0.050 29.671 29.762 -0.068 0.000 1.404 64 H HN 0.398 8.576 8.280 -0.170 0.000 0.459 65 I N 5.990 126.562 120.570 0.004 0.000 2.418 65 I HA 0.130 4.287 4.170 -0.021 0.000 0.287 65 I C -1.299 174.812 176.117 -0.012 0.000 1.008 65 I CA -0.941 60.338 61.300 -0.034 0.000 1.104 65 I CB 2.635 40.566 38.000 -0.114 0.000 1.264 65 I HN -0.265 7.939 8.210 -0.010 0.000 0.438 66 K N 7.800 128.204 120.400 0.007 0.000 2.379 66 K HA -0.011 4.440 4.320 0.034 -0.111 0.284 66 K C -0.661 175.966 176.600 0.044 0.000 1.044 66 K CA 0.550 56.855 56.287 0.029 0.000 0.974 66 K CB 0.490 33.009 32.500 0.031 0.000 0.962 66 K HN 0.430 8.682 8.250 0.004 0.000 0.474 67 V N 6.448 126.404 119.914 0.070 0.000 2.304 67 V HA 0.112 4.390 4.120 0.081 -0.109 0.269 67 V C -0.496 175.704 176.094 0.176 0.000 1.036 67 V CA -0.978 61.373 62.300 0.086 0.000 0.840 67 V CB -0.368 31.452 31.823 -0.005 0.000 1.036 67 V HN 0.646 8.770 8.190 0.081 0.114 0.466 68 M N 6.631 126.344 119.600 0.187 0.000 2.167 68 M HA 0.040 4.792 4.480 0.221 -0.139 0.300 68 M C -0.331 176.187 176.300 0.363 0.000 1.171 68 M CA 1.537 56.974 55.300 0.230 0.000 1.171 68 M CB 1.643 34.342 32.600 0.165 0.000 1.396 68 M HN -0.155 8.227 8.290 0.153 0.000 0.466 69 C N -0.250 119.260 119.300 0.351 0.000 2.535 69 C HA 0.436 5.362 4.460 0.461 -0.190 0.319 69 C C -1.202 173.896 174.990 0.179 0.000 1.171 69 C CA -2.213 57.039 59.018 0.390 0.000 1.394 69 C CB 1.969 30.046 27.740 0.563 0.000 1.990 69 C HN 0.347 8.736 8.230 0.265 0.000 0.466 70 E N 7.057 127.304 120.200 0.078 0.000 2.489 70 E HA 0.109 4.492 4.350 0.054 0.000 0.232 70 E C -0.204 176.387 176.600 -0.015 0.000 0.990 70 E CA -1.258 55.162 56.400 0.033 0.000 0.768 70 E CB 0.411 30.124 29.700 0.022 0.000 1.270 70 E HN 0.210 8.460 8.360 0.031 0.128 0.423 71 G N 3.989 112.792 108.800 0.004 0.000 2.350 71 G HA2 -0.436 3.529 3.960 0.009 0.000 0.298 71 G HA3 -0.436 3.514 3.960 -0.017 0.000 0.298 71 G C 0.222 175.086 174.900 -0.060 0.000 1.037 71 G CA 0.414 45.505 45.100 -0.013 0.000 1.074 71 G HN 0.826 9.139 8.290 0.037 0.000 0.511 72 G N -1.537 107.210 108.800 -0.088 0.000 2.358 72 G HA2 -0.503 3.374 3.960 -0.138 0.000 0.224 72 G HA3 -0.503 3.371 3.960 -0.144 0.000 0.224 72 G C -0.509 174.083 174.900 -0.514 0.000 1.073 72 G CA -0.293 44.689 45.100 -0.197 0.000 0.635 72 G HN -0.137 8.134 8.290 -0.031 0.000 0.509 73 R N 1.049 121.319 120.500 -0.384 0.000 2.652 73 R HA 0.286 4.616 4.340 -0.503 -0.292 0.271 73 R C -0.319 175.660 176.300 -0.534 0.000 1.129 73 R CA 0.341 56.181 56.100 -0.432 0.000 1.200 73 R CB 1.157 31.353 30.300 -0.173 0.000 1.146 73 R HN -0.774 7.272 8.270 -0.218 0.093 0.581 74 Y N -4.224 116.127 120.300 0.085 0.000 2.524 74 Y HA 0.640 5.423 4.550 0.091 -0.178 0.347 74 Y C -0.720 175.307 175.900 0.211 0.000 1.005 74 Y CA -1.421 56.743 58.100 0.107 0.000 1.025 74 Y CB 4.025 42.501 38.460 0.025 0.000 1.275 74 Y HN -0.082 8.202 8.280 0.007 0.000 0.460 75 T N -0.120 114.649 114.554 0.359 0.000 2.843 75 T HA 0.282 4.899 4.350 0.444 0.000 0.302 75 T C -2.557 172.290 174.700 0.246 0.000 1.232 75 T CA -2.601 59.686 62.100 0.312 0.000 1.009 75 T CB 2.048 71.029 68.868 0.188 0.000 1.254 75 T HN 0.182 8.630 8.240 0.346 0.000 0.504 76 V N 0.438 120.499 119.914 0.245 0.000 2.327 76 V HA 0.634 4.824 4.120 0.117 0.000 0.272 76 V C 0.308 176.475 176.094 0.122 0.000 1.019 76 V CA -2.243 60.151 62.300 0.157 0.000 0.814 76 V CB 0.137 32.037 31.823 0.128 0.000 1.040 76 V HN 0.136 8.510 8.190 0.306 0.000 0.440 77 G N 4.211 113.064 108.800 0.090 0.000 2.280 77 G HA2 -0.416 3.579 3.960 0.057 0.000 0.282 77 G HA3 -0.416 3.572 3.960 0.047 0.000 0.282 77 G C -0.367 174.576 174.900 0.072 0.000 1.000 77 G CA 0.991 46.130 45.100 0.065 0.000 0.751 77 G HN 0.410 8.755 8.290 0.091 0.000 0.515 78 G N -3.304 105.555 108.800 0.098 0.000 2.537 78 G HA2 0.264 4.265 3.960 0.067 0.000 0.308 78 G HA3 0.264 4.294 3.960 0.116 0.000 0.308 78 G C -0.863 174.072 174.900 0.058 0.000 1.237 78 G CA -1.045 44.107 45.100 0.087 0.000 0.968 78 G HN -0.884 7.409 8.290 0.122 0.070 0.481 79 L N -0.912 120.328 121.223 0.028 0.000 2.313 79 L HA -0.112 4.232 4.340 0.007 0.000 0.214 79 L C 0.269 177.115 176.870 -0.040 0.000 1.119 79 L CA 1.159 55.998 54.840 -0.001 0.000 0.809 79 L CB -0.185 41.869 42.059 -0.009 0.000 0.933 79 L HN 0.219 8.467 8.230 0.030 0.000 0.449 80 E N -2.888 117.276 120.200 -0.060 0.000 2.391 80 E HA 0.018 4.241 4.350 -0.212 0.000 0.255 80 E C -1.057 175.408 176.600 -0.225 0.000 1.187 80 E CA 0.279 56.563 56.400 -0.194 0.000 0.941 80 E CB 1.138 30.679 29.700 -0.265 0.000 1.010 80 E HN -0.458 7.853 8.360 -0.016 0.039 0.458 81 T N -5.880 108.382 114.554 -0.487 0.000 2.787 81 T HA 0.497 4.966 4.350 -0.088 -0.172 0.297 81 T C -1.480 172.724 174.700 -0.826 0.000 1.221 81 T CA -2.020 59.855 62.100 -0.375 0.000 1.006 81 T CB 2.587 71.343 68.868 -0.187 0.000 1.328 81 T HN -0.194 7.662 8.240 -0.640 0.000 0.509 82 F N -2.072 117.841 119.950 -0.061 0.000 2.596 82 F HA 0.216 4.689 4.527 -0.089 0.000 0.311 82 F C -0.020 175.737 175.800 -0.073 0.000 1.116 82 F CA -0.364 57.600 58.000 -0.060 0.000 0.957 82 F CB 3.656 42.646 39.000 -0.016 0.000 1.250 82 F HN -0.298 8.058 8.300 0.094 0.000 0.444 83 D N 2.578 123.031 120.400 0.088 0.000 2.192 83 D HA -0.364 4.242 4.640 -0.058 0.000 0.189 83 D C 0.520 176.803 176.300 -0.028 0.000 1.007 83 D CA 3.760 57.764 54.000 0.006 0.000 0.859 83 D CB 0.343 41.165 40.800 0.037 0.000 0.936 83 D HN 0.301 8.869 8.370 0.094 -0.142 0.447 84 S N -6.425 109.355 115.700 0.134 0.000 2.661 84 S HA 0.091 4.693 4.470 0.220 0.000 0.268 84 S C -0.526 174.307 174.600 0.388 0.000 1.162 84 S CA -1.757 56.610 58.200 0.279 0.000 0.817 84 S CB 1.036 64.364 63.200 0.213 0.000 1.141 84 S HN -0.817 7.614 8.310 0.197 -0.003 0.477 85 L N 1.954 123.391 121.223 0.356 0.000 2.137 85 L HA -0.284 4.033 4.340 -0.039 0.000 0.213 85 L C 2.018 178.991 176.870 0.171 0.000 1.085 85 L CA 3.581 58.487 54.840 0.111 0.000 0.760 85 L CB -1.135 40.990 42.059 0.109 0.000 0.893 85 L HN 0.676 9.160 8.230 0.424 0.000 0.434 86 T N 0.136 114.930 114.554 0.400 0.000 2.668 86 T HA -0.352 4.409 4.350 0.686 0.000 0.262 86 T C 1.812 176.639 174.700 0.210 0.000 1.045 86 T CA 5.255 67.613 62.100 0.429 0.000 1.152 86 T CB -0.435 68.644 68.868 0.352 0.000 0.864 86 T HN -0.265 8.184 8.240 0.405 0.035 0.419 87 D N 1.587 122.098 120.400 0.185 0.000 2.144 87 D HA -0.166 4.572 4.640 0.163 0.000 0.199 87 D C 2.200 178.528 176.300 0.045 0.000 0.984 87 D CA 2.933 57.039 54.000 0.177 0.000 0.834 87 D CB -0.154 40.790 40.800 0.241 0.000 0.955 87 D HN -0.529 7.967 8.370 0.209 0.000 0.465 88 L N -0.160 120.976 121.223 -0.145 0.000 1.961 88 L HA -0.380 2.518 4.340 -2.403 0.000 0.209 88 L C 1.538 178.128 176.870 -0.466 0.000 1.075 88 L CA 3.618 57.947 54.840 -0.853 0.000 0.749 88 L CB 0.113 41.905 42.059 -0.445 0.000 0.890 88 L HN -0.021 8.228 8.230 0.051 0.011 0.433 89 V N -1.157 118.606 119.914 -0.252 0.000 2.231 89 V HA -0.689 3.308 4.120 -0.205 0.000 0.248 89 V C 2.023 177.989 176.094 -0.213 0.000 1.054 89 V CA 4.986 67.113 62.300 -0.288 0.000 1.015 89 V CB -0.307 31.170 31.823 -0.577 0.000 0.638 89 V HN 0.001 7.948 8.190 -0.226 0.107 0.444 90 E N -1.617 118.511 120.200 -0.119 0.000 2.068 90 E HA -0.518 3.798 4.350 -0.058 0.000 0.207 90 E C 2.028 178.598 176.600 -0.049 0.000 1.032 90 E CA 3.356 59.733 56.400 -0.038 0.000 0.839 90 E CB -0.412 29.328 29.700 0.066 0.000 0.758 90 E HN -0.248 8.073 8.360 -0.066 0.000 0.457 91 H N -1.370 117.604 119.070 -0.161 0.000 2.489 91 H HA -0.298 4.201 4.556 -0.094 0.000 0.295 91 H C 1.976 177.141 175.328 -0.271 0.000 1.082 91 H CA 3.089 59.022 56.048 -0.192 0.000 1.295 91 H CB -0.177 29.487 29.762 -0.163 0.000 1.380 91 H HN -0.428 7.858 8.280 0.009 0.000 0.548 92 F N -0.892 118.970 119.950 -0.147 0.000 2.619 92 F HA 0.363 4.820 4.527 -0.116 0.000 0.293 92 F C 1.335 177.020 175.800 -0.191 0.000 1.119 92 F CA 0.877 58.779 58.000 -0.164 0.000 1.445 92 F CB 0.531 39.410 39.000 -0.201 0.000 1.119 92 F HN 0.109 8.171 8.300 -0.071 0.194 0.573 93 K N -2.003 118.359 120.400 -0.063 0.000 2.362 93 K HA -0.296 3.948 4.320 -0.126 0.000 0.200 93 K C 1.143 177.689 176.600 -0.089 0.000 1.046 93 K CA 2.648 58.865 56.287 -0.117 0.000 0.952 93 K CB -0.329 32.074 32.500 -0.162 0.000 0.753 93 K HN 0.287 8.262 8.250 -0.094 0.219 0.466 94 K N -5.685 114.649 120.400 -0.109 0.000 2.313 94 K HA 0.054 4.300 4.320 -0.124 0.000 0.197 94 K C 1.104 177.618 176.600 -0.144 0.000 1.061 94 K CA 1.723 57.931 56.287 -0.133 0.000 0.980 94 K CB 0.574 32.990 32.500 -0.140 0.000 0.888 94 K HN -0.662 7.460 8.250 -0.127 0.051 0.502 95 T N -2.900 111.576 114.554 -0.131 0.000 3.031 95 T HA 0.011 4.312 4.350 -0.081 0.000 0.236 95 T C -0.082 174.707 174.700 0.147 0.000 1.005 95 T CA 0.248 62.318 62.100 -0.051 0.000 1.230 95 T CB 2.460 71.249 68.868 -0.132 0.000 0.913 95 T HN -0.656 7.409 8.240 -0.160 0.080 0.419 96 G N 0.919 109.915 108.800 0.328 0.000 2.484 96 G HA2 -0.168 4.104 3.960 0.293 0.000 0.685 96 G HA3 -0.168 4.079 3.960 0.479 0.000 0.685 96 G C -1.782 173.372 174.900 0.423 0.000 1.294 96 G CA -0.695 44.649 45.100 0.408 0.000 0.879 96 G HN -0.448 8.064 8.290 0.370 0.000 0.646 97 I N 0.658 121.224 120.570 -0.008 0.000 2.385 97 I HA 0.133 4.269 4.170 -0.056 0.000 0.294 97 I C -1.457 174.406 176.117 -0.424 0.000 0.988 97 I CA -0.614 60.517 61.300 -0.281 0.000 1.265 97 I CB 2.221 39.830 38.000 -0.652 0.000 1.388 97 I HN -0.253 7.913 8.210 -0.074 0.000 0.480 98 E N 6.196 126.073 120.200 -0.538 0.000 2.156 98 E HA 0.384 4.070 4.350 -1.404 -0.179 0.279 98 E C -0.760 175.563 176.600 -0.461 0.000 0.965 98 E CA -1.745 54.099 56.400 -0.926 0.000 0.789 98 E CB 1.510 30.621 29.700 -0.981 0.000 1.098 98 E HN 0.350 8.541 8.360 -0.282 0.000 0.397 99 E N 6.788 126.750 120.200 -0.396 0.000 2.174 99 E HA 0.242 4.478 4.350 -0.190 0.000 0.282 99 E C 0.397 176.905 176.600 -0.153 0.000 0.992 99 E CA -1.341 54.928 56.400 -0.219 0.000 0.803 99 E CB 1.308 30.904 29.700 -0.173 0.000 1.090 99 E HN 0.752 8.716 8.360 -0.482 0.107 0.396 100 A N 7.355 130.113 122.820 -0.103 0.000 1.969 100 A HA -0.375 3.911 4.320 -0.057 0.000 0.223 100 A C 1.103 178.658 177.584 -0.048 0.000 1.218 100 A CA 2.773 54.773 52.037 -0.062 0.000 0.667 100 A CB -0.801 18.174 19.000 -0.041 0.000 0.826 100 A HN 0.709 8.800 8.150 -0.099 0.000 0.472 101 S N -2.358 113.311 115.700 -0.052 0.000 2.365 101 S HA -0.202 4.255 4.470 -0.022 0.000 0.225 101 S C 0.760 175.347 174.600 -0.021 0.000 1.039 101 S CA 2.056 60.237 58.200 -0.033 0.000 1.033 101 S CB 0.243 63.422 63.200 -0.036 0.000 0.887 101 S HN -0.174 8.080 8.310 -0.064 0.018 0.447 102 G N -2.419 106.359 108.800 -0.036 0.000 2.207 102 G HA2 -0.216 3.752 3.960 0.014 0.000 0.193 102 G HA3 -0.216 3.763 3.960 0.032 0.000 0.193 102 G C -1.986 172.935 174.900 0.035 0.000 1.050 102 G CA -0.364 44.742 45.100 0.009 0.000 0.780 102 G HN -0.045 8.108 8.290 -0.074 0.093 0.504 103 A N -0.511 122.281 122.820 -0.047 0.000 2.356 103 A HA 0.499 4.867 4.320 0.080 0.000 0.323 103 A C -2.422 175.073 177.584 -0.149 0.000 1.119 103 A CA -1.467 50.557 52.037 -0.023 0.000 0.790 103 A CB 2.709 21.679 19.000 -0.049 0.000 1.273 103 A HN -0.780 7.303 8.150 -0.111 0.000 0.452 104 F N 0.659 120.496 119.950 -0.188 0.000 2.382 104 F HA 0.703 5.365 4.527 -0.164 -0.233 0.361 104 F C -0.269 175.154 175.800 -0.629 0.000 1.109 104 F CA -1.284 56.547 58.000 -0.282 0.000 1.031 104 F CB 1.902 40.813 39.000 -0.149 0.000 1.234 104 F HN 0.160 8.512 8.300 0.086 0.000 0.445 105 V N 5.171 124.909 119.914 -0.293 0.000 2.637 105 V HA -0.095 3.915 4.120 -0.184 0.000 0.296 105 V C -1.086 174.885 176.094 -0.206 0.000 1.046 105 V CA -0.474 61.680 62.300 -0.243 0.000 1.066 105 V CB 0.366 32.101 31.823 -0.147 0.000 0.968 105 V HN 0.564 8.596 8.190 -0.263 0.000 0.483 106 Y N 3.802 124.047 120.300 -0.092 0.000 2.429 106 Y HA 0.109 4.519 4.550 -0.233 0.000 0.342 106 Y C -0.918 174.996 175.900 0.023 0.000 1.004 106 Y CA -2.331 55.587 58.100 -0.304 0.000 1.075 106 Y CB 2.599 40.376 38.460 -1.138 0.000 1.214 106 Y HN 0.056 8.349 8.280 0.022 0.000 0.455 107 L N -0.140 121.170 121.223 0.144 0.000 2.384 107 L HA 0.425 5.187 4.340 0.413 -0.174 0.261 107 L C 0.229 177.223 176.870 0.207 0.000 1.024 107 L CA -0.592 54.364 54.840 0.194 0.000 0.899 107 L CB -0.978 40.953 42.059 -0.212 0.000 1.243 107 L HN 0.552 8.820 8.230 0.063 0.000 0.449 108 R N 1.407 122.106 120.500 0.332 0.000 2.090 108 R HA -0.038 4.396 4.340 0.156 0.000 0.219 108 R C 0.087 176.584 176.300 0.329 0.000 1.100 108 R CA 1.531 57.788 56.100 0.262 0.000 0.991 108 R CB 1.547 32.014 30.300 0.278 0.000 0.893 108 R HN -0.245 8.304 8.270 0.465 0.000 0.443 109 Q N -3.556 116.473 119.800 0.381 0.000 2.345 109 Q HA 0.434 4.989 4.340 0.359 0.000 0.275 109 Q C -3.020 172.958 176.000 -0.037 0.000 1.063 109 Q CA -3.245 52.716 55.803 0.264 0.000 0.819 109 Q CB 1.568 30.397 28.738 0.151 0.000 1.356 109 Q HN -0.876 7.636 8.270 0.404 0.000 0.418 110 P HA 0.240 3.273 4.420 -2.612 -0.179 0.306 110 P C -1.304 175.552 177.300 -0.739 0.000 1.301 110 P CA -0.499 61.810 63.100 -1.317 0.000 0.744 110 P CB 0.957 32.183 31.700 -0.789 0.000 1.400 111 Y N -0.645 119.228 120.300 -0.711 0.000 2.327 111 Y HA 0.196 4.464 4.550 -0.469 0.000 0.325 111 Y C -2.078 173.690 175.900 -0.219 0.000 0.999 111 Y CA -1.462 56.391 58.100 -0.411 0.000 1.195 111 Y CB 1.966 40.322 38.460 -0.172 0.000 1.132 111 Y HN -0.429 7.589 8.280 -0.438 0.000 0.455 112 Y N 6.319 126.378 120.300 -0.401 0.000 2.352 112 Y HA 0.140 4.522 4.550 -0.280 0.000 0.326 112 Y C -0.227 175.350 175.900 -0.538 0.000 1.166 112 Y CA -1.020 56.862 58.100 -0.363 0.000 1.182 112 Y CB 1.367 39.702 38.460 -0.207 0.000 1.216 112 Y HN 0.086 7.897 8.280 -0.781 0.000 0.474 113 S N 2.163 117.778 115.700 -0.143 0.000 2.475 113 S HA 0.090 4.448 4.470 -0.187 0.000 0.249 113 S C -0.445 174.133 174.600 -0.037 0.000 1.298 113 S CA -0.343 57.803 58.200 -0.089 0.000 1.125 113 S CB -0.619 62.629 63.200 0.080 0.000 1.054 113 S HN 0.192 8.453 8.310 -0.083 0.000 0.484 114 G N 6.733 115.509 108.800 -0.040 0.000 2.681 114 G HA2 0.022 3.977 3.960 -0.008 0.000 0.210 114 G HA3 0.022 3.965 3.960 -0.027 0.000 0.210 114 G C -2.616 172.273 174.900 -0.018 0.000 3.399 114 G CA -0.101 44.986 45.100 -0.021 0.000 0.649 114 G HN -0.347 7.904 8.290 -0.065 0.000 0.428 115 P HA 0.471 4.894 4.420 0.005 0.000 0.274 115 P C -0.508 176.790 177.300 -0.004 0.000 1.260 115 P CA -0.406 62.695 63.100 0.001 0.000 0.793 115 P CB 1.946 33.653 31.700 0.012 0.000 1.048 116 S N -1.922 113.777 115.700 -0.001 0.000 2.591 116 S HA 0.034 4.499 4.470 -0.010 0.000 0.235 116 S C 0.554 175.154 174.600 0.000 0.000 1.074 116 S CA 0.645 58.842 58.200 -0.005 0.000 0.925 116 S CB 0.574 63.770 63.200 -0.007 0.000 0.818 116 S HN 0.068 8.381 8.310 0.005 0.000 0.535 117 S N 1.778 117.481 115.700 0.005 0.000 2.645 117 S HA 0.102 4.574 4.470 0.004 0.000 0.266 117 S C 0.259 174.864 174.600 0.007 0.000 1.258 117 S CA -0.166 58.038 58.200 0.006 0.000 0.990 117 S CB 0.766 63.971 63.200 0.008 0.000 0.967 117 S HN -0.457 7.857 8.310 0.007 0.000 0.556 118 G N 0.000 108.804 108.800 0.007 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 118 G CA 0.000 45.105 45.100 0.008 0.000 0.502 118 G HN 0.000 8.294 8.290 0.006 0.000 0.925