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 2cr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLVQ GRRVHIIEDL EDVDVQEGSS ATFRCRISPA NYEPVHWFLD DATA SEQUENCE KTPLHANELN EIDAQPGGYH VLTLRQLALK DSGTIYFEAG DQRASAALRV DATA SEQUENCE TEKPSVFSRS GPSSG 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 0.965 116.659 115.700 -0.011 0.000 2.617 2 S HA 0.385 4.848 4.470 -0.010 0.000 0.255 2 S C -0.905 173.689 174.600 -0.011 0.000 1.318 2 S CA 0.573 58.766 58.200 -0.011 0.000 0.978 2 S CB 1.343 64.536 63.200 -0.013 0.000 0.961 2 S HN 0.232 8.535 8.310 -0.011 0.000 0.582 3 S N -1.363 114.331 115.700 -0.011 0.000 2.739 3 S HA 0.731 5.194 4.470 -0.011 0.000 0.306 3 S C -0.914 173.679 174.600 -0.013 0.000 1.115 3 S CA -0.260 57.934 58.200 -0.011 0.000 0.985 3 S CB 1.957 65.151 63.200 -0.010 0.000 1.133 3 S HN 0.524 8.827 8.310 -0.012 0.000 0.541 4 G N 0.817 109.609 108.800 -0.012 0.000 2.337 4 G HA2 0.281 4.233 3.960 -0.014 0.000 0.298 4 G HA3 0.281 4.232 3.960 -0.015 0.000 0.298 4 G C -2.278 172.614 174.900 -0.013 0.000 1.335 4 G CA -0.737 44.355 45.100 -0.014 0.000 0.875 4 G HN 0.569 8.852 8.290 -0.011 0.000 0.579 5 S N -1.320 114.372 115.700 -0.014 0.000 2.709 5 S HA 0.841 5.305 4.470 -0.011 0.000 0.302 5 S C -0.628 173.964 174.600 -0.014 0.000 1.127 5 S CA -0.723 57.469 58.200 -0.012 0.000 0.905 5 S CB 2.803 65.996 63.200 -0.011 0.000 1.151 5 S HN 0.585 8.886 8.310 -0.015 0.000 0.510 6 S N -0.898 114.795 115.700 -0.012 0.000 2.632 6 S HA 0.786 5.247 4.470 -0.015 0.000 0.289 6 S C -1.807 172.786 174.600 -0.012 0.000 1.115 6 S CA -0.713 57.479 58.200 -0.013 0.000 0.889 6 S CB 1.689 64.881 63.200 -0.012 0.000 1.116 6 S HN 0.659 8.962 8.310 -0.011 0.000 0.486 7 G N 1.836 110.629 108.800 -0.012 0.000 2.733 7 G HA2 0.198 4.153 3.960 -0.009 0.000 0.297 7 G HA3 0.198 4.152 3.960 -0.011 0.000 0.297 7 G C -2.359 172.535 174.900 -0.011 0.000 1.452 7 G CA 0.136 45.229 45.100 -0.010 0.000 0.940 7 G HN 0.051 8.332 8.290 -0.014 0.000 0.547 8 L N 3.168 124.386 121.223 -0.008 0.000 2.488 8 L HA 0.409 4.743 4.340 -0.009 0.000 0.250 8 L C -1.354 175.513 176.870 -0.005 0.000 1.280 8 L CA 0.209 55.044 54.840 -0.007 0.000 0.929 8 L CB 0.028 42.083 42.059 -0.006 0.000 1.200 8 L HN 0.057 8.283 8.230 -0.007 0.000 0.495 9 V N 3.097 123.007 119.914 -0.006 0.000 2.841 9 V HA 0.338 4.456 4.120 -0.003 0.000 0.310 9 V C -1.417 174.674 176.094 -0.004 0.000 1.090 9 V CA -0.632 61.665 62.300 -0.004 0.000 0.930 9 V CB 1.943 33.764 31.823 -0.003 0.000 1.014 9 V HN 0.138 8.324 8.190 -0.008 0.000 0.425 10 Q N 4.429 124.228 119.800 -0.002 0.000 2.702 10 Q HA 0.286 4.627 4.340 0.001 0.000 0.289 10 Q C -1.394 174.607 176.000 0.002 0.000 0.923 10 Q CA -0.525 55.277 55.803 -0.000 0.000 0.787 10 Q CB 1.283 30.018 28.738 -0.004 0.000 1.476 10 Q HN -0.013 8.257 8.270 -0.001 0.000 0.402 11 G N 0.520 109.323 108.800 0.006 0.000 2.543 11 G HA2 0.202 4.165 3.960 0.006 0.000 0.221 11 G HA3 0.202 4.168 3.960 0.010 0.000 0.221 11 G C -0.345 174.560 174.900 0.009 0.000 1.902 11 G CA -0.197 44.908 45.100 0.008 0.000 0.838 11 G HN 0.263 8.558 8.290 0.009 0.000 0.650 12 R N 0.505 121.017 120.500 0.020 0.000 3.073 12 R HA -0.071 4.281 4.340 0.020 0.000 0.290 12 R C -1.210 175.089 176.300 -0.002 0.000 1.130 12 R CA -0.015 56.101 56.100 0.026 0.000 1.186 12 R CB 0.475 30.815 30.300 0.067 0.000 1.166 12 R HN -0.156 8.128 8.270 0.024 0.000 0.563 13 R N -0.197 120.285 120.500 -0.030 0.000 2.522 13 R HA 0.202 4.465 4.340 -0.128 0.000 0.283 13 R C -1.588 174.576 176.300 -0.226 0.000 1.074 13 R CA -0.368 55.645 56.100 -0.144 0.000 0.925 13 R CB 1.634 31.820 30.300 -0.190 0.000 1.205 13 R HN 0.088 8.359 8.270 0.001 0.000 0.436 14 V N 5.434 125.177 119.914 -0.284 0.000 2.483 14 V HA 0.271 4.444 4.120 -0.232 -0.192 0.295 14 V C -0.652 175.238 176.094 -0.341 0.000 1.035 14 V CA -1.812 60.311 62.300 -0.295 0.000 0.896 14 V CB 1.643 33.263 31.823 -0.339 0.000 0.986 14 V HN 0.483 8.526 8.190 -0.244 0.000 0.447 15 H N 6.705 125.739 119.070 -0.060 0.000 2.727 15 H HA 0.253 4.786 4.556 -0.039 0.000 0.330 15 H C -0.597 174.700 175.328 -0.051 0.000 0.986 15 H CA -2.045 53.978 56.048 -0.043 0.000 1.251 15 H CB 1.717 31.464 29.762 -0.025 0.000 1.493 15 H HN -0.185 8.061 8.280 -0.057 0.000 0.515 16 I N 6.326 126.948 120.570 0.088 0.000 2.705 16 I HA -0.221 3.940 4.170 -0.015 0.000 0.291 16 I C 0.426 176.537 176.117 -0.010 0.000 1.146 16 I CA -0.159 61.149 61.300 0.014 0.000 1.383 16 I CB -2.535 35.472 38.000 0.011 0.000 1.454 16 I HN 0.223 8.502 8.210 0.114 0.000 0.581 17 I N 8.503 129.050 120.570 -0.038 0.000 2.110 17 I HA -0.233 3.918 4.170 -0.032 0.000 0.236 17 I C 0.783 176.856 176.117 -0.073 0.000 1.068 17 I CA 2.827 64.096 61.300 -0.052 0.000 1.333 17 I CB 0.391 38.352 38.000 -0.066 0.000 1.054 17 I HN -0.035 8.145 8.210 -0.049 0.000 0.402 18 E N -1.342 118.782 120.200 -0.127 0.000 2.795 18 E HA 0.141 4.449 4.350 -0.071 0.000 0.226 18 E C -1.654 174.873 176.600 -0.123 0.000 1.088 18 E CA -1.498 54.831 56.400 -0.118 0.000 0.812 18 E CB -0.126 29.483 29.700 -0.150 0.000 1.328 18 E HN -0.166 7.960 8.360 -0.176 0.128 0.410 19 D N 2.973 123.327 120.400 -0.077 0.000 2.406 19 D HA -0.236 4.345 4.640 -0.098 0.000 0.234 19 D C 0.088 176.367 176.300 -0.036 0.000 1.196 19 D CA 1.127 55.089 54.000 -0.063 0.000 0.881 19 D CB 1.009 41.792 40.800 -0.027 0.000 1.205 19 D HN 0.166 8.502 8.370 -0.057 0.000 0.453 20 L N 0.077 121.293 121.223 -0.011 0.000 2.453 20 L HA -0.120 4.443 4.340 0.082 -0.174 0.274 20 L C 0.791 177.703 176.870 0.071 0.000 1.270 20 L CA 1.267 56.152 54.840 0.074 0.000 0.822 20 L CB 0.468 42.624 42.059 0.161 0.000 1.091 20 L HN 0.118 8.326 8.230 -0.037 0.000 0.546 21 E N -0.713 119.548 120.200 0.102 0.000 2.625 21 E HA -0.013 4.365 4.350 0.048 0.000 0.185 21 E C -0.971 175.681 176.600 0.087 0.000 1.085 21 E CA 0.473 56.913 56.400 0.066 0.000 1.137 21 E CB 2.058 31.781 29.700 0.038 0.000 1.687 21 E HN 0.465 8.913 8.360 0.147 0.000 0.512 22 D N -4.619 115.833 120.400 0.086 0.000 2.926 22 D HA 0.091 4.849 4.640 0.197 0.000 0.272 22 D C -2.021 174.264 176.300 -0.024 0.000 1.172 22 D CA -0.251 53.804 54.000 0.093 0.000 0.731 22 D CB 2.180 43.011 40.800 0.052 0.000 1.282 22 D HN -0.277 8.124 8.370 0.052 0.000 0.430 23 V N -2.541 117.361 119.914 -0.019 0.000 2.969 23 V HA 0.256 4.269 4.120 -0.179 0.000 0.304 23 V C -2.351 173.720 176.094 -0.039 0.000 1.192 23 V CA -0.936 61.269 62.300 -0.159 0.000 0.962 23 V CB 4.497 35.997 31.823 -0.538 0.000 1.045 23 V HN 0.180 8.425 8.190 0.092 0.000 0.428 24 D N 3.504 123.871 120.400 -0.055 0.000 2.365 24 D HA 0.478 5.262 4.640 0.007 -0.141 0.235 24 D C -1.738 174.547 176.300 -0.025 0.000 1.368 24 D CA -0.707 53.284 54.000 -0.016 0.000 1.001 24 D CB 1.810 42.607 40.800 -0.005 0.000 1.364 24 D HN -0.004 8.312 8.370 -0.090 0.000 0.577 25 V N -0.705 119.200 119.914 -0.015 0.000 3.188 25 V HA 0.523 4.634 4.120 -0.016 0.000 0.305 25 V C -1.692 174.402 176.094 -0.001 0.000 1.232 25 V CA -2.741 59.549 62.300 -0.016 0.000 1.043 25 V CB 3.912 35.716 31.823 -0.032 0.000 1.068 25 V HN -0.688 7.502 8.190 -0.001 0.000 0.439 26 Q N 1.034 120.833 119.800 -0.001 0.000 2.330 26 Q HA -0.170 4.385 4.340 0.009 -0.209 0.279 26 Q C 0.280 176.285 176.000 0.008 0.000 1.024 26 Q CA 0.257 56.063 55.803 0.006 0.000 0.900 26 Q CB -0.044 28.697 28.738 0.005 0.000 1.221 26 Q HN 0.225 8.491 8.270 -0.006 0.000 0.396 27 E N 6.361 126.570 120.200 0.014 0.000 2.467 27 E HA -0.277 4.084 4.350 0.018 0.000 0.264 27 E C -0.219 176.386 176.600 0.009 0.000 1.020 27 E CA 1.503 57.912 56.400 0.015 0.000 0.945 27 E CB 0.131 29.842 29.700 0.017 0.000 0.942 27 E HN 0.396 8.658 8.360 0.016 0.107 0.449 28 G N 3.534 112.337 108.800 0.005 0.000 2.213 28 G HA2 -0.310 3.691 3.960 -0.010 0.000 0.236 28 G HA3 -0.310 3.651 3.960 0.001 0.000 0.236 28 G C 0.068 174.966 174.900 -0.004 0.000 0.991 28 G CA -0.085 45.013 45.100 -0.002 0.000 0.629 28 G HN 0.519 8.747 8.290 0.007 0.067 0.517 29 S N 1.338 117.037 115.700 -0.002 0.000 2.671 29 S HA 0.271 4.736 4.470 -0.009 0.000 0.272 29 S C -0.953 173.640 174.600 -0.011 0.000 1.174 29 S CA -0.717 57.478 58.200 -0.009 0.000 1.004 29 S CB 1.192 64.384 63.200 -0.012 0.000 1.077 29 S HN -0.429 7.799 8.310 0.001 0.083 0.553 30 S N 0.816 116.503 115.700 -0.021 0.000 2.474 30 S HA 0.218 4.918 4.470 -0.015 -0.240 0.320 30 S C -0.858 173.714 174.600 -0.045 0.000 1.067 30 S CA -0.713 57.472 58.200 -0.026 0.000 1.127 30 S CB -0.163 63.019 63.200 -0.030 0.000 0.971 30 S HN -0.046 8.250 8.310 -0.024 0.000 0.472 31 A N 6.294 129.092 122.820 -0.036 0.000 2.347 31 A HA 0.196 4.422 4.320 -0.156 0.000 0.287 31 A C -1.083 176.402 177.584 -0.166 0.000 1.199 31 A CA -0.655 51.312 52.037 -0.117 0.000 0.851 31 A CB 0.618 19.581 19.000 -0.061 0.000 1.118 31 A HN -0.214 7.938 8.150 0.003 0.000 0.525 32 T N 5.965 120.366 114.554 -0.255 0.000 2.817 32 T HA 0.163 4.646 4.350 -0.097 -0.192 0.293 32 T C -0.873 173.611 174.700 -0.360 0.000 0.964 32 T CA 0.880 62.861 62.100 -0.198 0.000 1.085 32 T CB 0.716 69.508 68.868 -0.126 0.000 0.921 32 T HN 0.228 8.317 8.240 -0.252 0.000 0.502 33 F N 6.164 126.107 119.950 -0.012 0.000 2.564 33 F HA 0.205 4.781 4.527 0.081 0.000 0.368 33 F C -0.951 174.932 175.800 0.139 0.000 1.127 33 F CA -1.008 57.039 58.000 0.079 0.000 1.170 33 F CB 1.391 40.487 39.000 0.161 0.000 1.397 33 F HN -0.024 8.322 8.300 0.076 0.000 0.493 34 R N 3.345 123.982 120.500 0.229 0.000 2.490 34 R HA 0.211 4.859 4.340 0.226 -0.172 0.278 34 R C -1.287 175.094 176.300 0.134 0.000 1.069 34 R CA 0.410 56.628 56.100 0.198 0.000 1.080 34 R CB 1.835 32.239 30.300 0.175 0.000 1.030 34 R HN 0.358 8.709 8.270 0.134 0.000 0.491 35 C N -1.899 117.401 119.300 -0.001 0.000 2.989 35 C HA 0.619 5.132 4.460 -0.182 -0.163 0.397 35 C C -1.803 172.950 174.990 -0.396 0.000 1.022 35 C CA -2.560 56.338 59.018 -0.199 0.000 1.232 35 C CB 2.712 30.283 27.740 -0.282 0.000 1.638 35 C HN -0.022 8.223 8.230 0.026 0.000 0.534 36 R N 5.562 125.761 120.500 -0.502 0.000 2.198 36 R HA 0.657 4.849 4.340 -0.649 -0.242 0.339 36 R C -1.115 175.014 176.300 -0.285 0.000 1.020 36 R CA -0.952 54.809 56.100 -0.565 0.000 0.864 36 R CB 0.983 30.868 30.300 -0.692 0.000 1.105 36 R HN 0.313 8.239 8.270 -0.405 0.101 0.463 37 I N 2.087 122.538 120.570 -0.198 0.000 2.533 37 I HA 0.595 4.849 4.170 -0.077 -0.131 0.290 37 I C -2.044 174.060 176.117 -0.022 0.000 1.056 37 I CA -1.706 59.544 61.300 -0.084 0.000 1.057 37 I CB 3.415 41.394 38.000 -0.034 0.000 1.240 37 I HN 0.091 8.169 8.210 -0.220 0.000 0.423 38 S N 3.556 119.254 115.700 -0.003 0.000 2.610 38 S HA 0.480 5.079 4.470 0.063 -0.091 0.273 38 S C -1.579 173.035 174.600 0.022 0.000 1.274 38 S CA -3.189 55.036 58.200 0.041 0.000 1.023 38 S CB 1.163 64.406 63.200 0.072 0.000 0.962 38 S HN 0.292 8.604 8.310 0.003 0.000 0.523 39 P HA 0.076 4.555 4.420 0.098 0.000 0.272 39 P C -0.167 177.226 177.300 0.155 0.000 1.223 39 P CA -0.302 62.879 63.100 0.135 0.000 0.784 39 P CB 1.381 33.171 31.700 0.150 0.000 0.923 40 A N 0.363 123.245 122.820 0.103 0.000 2.032 40 A HA -0.348 4.049 4.320 0.053 -0.045 0.221 40 A C 0.126 177.776 177.584 0.110 0.000 1.165 40 A CA 2.642 54.729 52.037 0.083 0.000 0.645 40 A CB -0.263 18.779 19.000 0.070 0.000 0.807 40 A HN 0.492 8.694 8.150 0.087 0.000 0.453 41 N N -6.736 112.044 118.700 0.135 0.000 2.558 41 N HA -0.109 4.709 4.740 0.129 0.000 0.281 41 N C -1.403 174.215 175.510 0.180 0.000 1.219 41 N CA -0.941 52.189 53.050 0.134 0.000 0.942 41 N CB -0.414 38.125 38.487 0.086 0.000 1.241 41 N HN -0.272 8.151 8.380 0.127 0.034 0.511 42 Y N 1.695 122.079 120.300 0.141 0.000 2.304 42 Y HA -0.146 4.458 4.550 0.091 0.000 0.328 42 Y C -1.476 174.530 175.900 0.176 0.000 1.123 42 Y CA 0.686 58.875 58.100 0.148 0.000 1.218 42 Y CB 1.190 39.753 38.460 0.172 0.000 1.207 42 Y HN -0.385 8.038 8.280 0.377 0.084 0.495 43 E N 3.557 123.416 120.200 -0.567 0.000 2.381 43 E HA 0.228 4.384 4.350 -0.323 0.000 0.281 43 E C -2.187 174.147 176.600 -0.443 0.000 1.151 43 E CA -1.644 54.534 56.400 -0.368 0.000 0.904 43 E CB -0.624 29.049 29.700 -0.045 0.000 1.234 43 E HN -0.302 7.525 8.360 -0.888 0.000 0.427 44 P HA 0.129 4.490 4.420 -0.098 0.000 0.275 44 P C -1.927 175.210 177.300 -0.272 0.000 1.270 44 P CA -0.229 62.752 63.100 -0.199 0.000 0.791 44 P CB 1.365 32.994 31.700 -0.117 0.000 1.089 45 V N -4.858 114.966 119.914 -0.151 0.000 2.823 45 V HA 0.273 4.274 4.120 -0.197 0.000 0.312 45 V C -1.635 174.386 176.094 -0.123 0.000 1.072 45 V CA -2.330 59.883 62.300 -0.144 0.000 0.937 45 V CB 3.187 35.002 31.823 -0.013 0.000 1.013 45 V HN -0.165 7.997 8.190 -0.047 0.000 0.430 46 H N 2.876 121.862 119.070 -0.140 0.000 2.533 46 H HA 0.421 4.979 4.556 0.004 0.000 0.343 46 H C -1.056 174.090 175.328 -0.305 0.000 1.160 46 H CA -1.389 54.583 56.048 -0.126 0.000 1.218 46 H CB 2.950 32.702 29.762 -0.018 0.000 1.566 46 H HN -0.488 7.465 8.280 -0.546 0.000 0.522 47 W N -1.531 119.628 121.300 -0.235 0.000 2.968 47 W HA 0.111 4.825 4.660 0.090 0.000 0.337 47 W C -2.710 173.516 176.519 -0.488 0.000 1.060 47 W CA -0.445 56.805 57.345 -0.158 0.000 1.240 47 W CB 2.376 31.800 29.460 -0.060 0.000 1.370 47 W HN 0.617 8.669 8.180 -0.214 0.000 0.459 48 F N -0.679 119.361 119.950 0.151 0.000 2.611 48 F HA 0.583 5.255 4.527 0.048 -0.115 0.324 48 F C -1.393 174.477 175.800 0.117 0.000 1.061 48 F CA -2.048 56.008 58.000 0.093 0.000 0.954 48 F CB 4.674 43.709 39.000 0.059 0.000 1.301 48 F HN -0.052 8.484 8.300 0.394 0.000 0.482 49 L N 0.765 122.158 121.223 0.283 0.000 2.504 49 L HA 0.422 4.988 4.340 0.136 -0.145 0.265 49 L C -0.912 176.081 176.870 0.205 0.000 0.975 49 L CA -0.148 54.797 54.840 0.174 0.000 0.864 49 L CB 1.142 43.245 42.059 0.073 0.000 1.212 49 L HN 0.309 8.714 8.230 0.293 0.000 0.416 50 D N 6.631 127.209 120.400 0.297 0.000 4.428 50 D HA -0.353 4.522 4.640 0.392 0.000 0.207 50 D C -0.472 175.938 176.300 0.183 0.000 0.964 50 D CA 3.250 57.412 54.000 0.269 0.000 2.109 50 D CB -0.478 40.407 40.800 0.141 0.000 1.140 50 D HN 0.499 9.084 8.370 0.357 0.000 0.408 51 K N -0.686 119.789 120.400 0.125 0.000 3.307 51 K HA 0.278 4.619 4.320 0.035 0.000 0.188 51 K C -1.502 175.156 176.600 0.097 0.000 1.063 51 K CA -0.014 56.316 56.287 0.070 0.000 0.949 51 K CB 2.232 34.751 32.500 0.032 0.000 0.707 51 K HN -0.025 8.272 8.250 0.126 0.028 0.441 52 T N 2.191 116.837 114.554 0.155 0.000 3.105 52 T HA 0.324 4.751 4.350 0.128 0.000 0.321 52 T C -2.738 172.055 174.700 0.156 0.000 1.135 52 T CA -1.987 60.194 62.100 0.135 0.000 1.053 52 T CB 1.872 70.784 68.868 0.073 0.000 1.133 52 T HN -0.636 7.722 8.240 0.197 0.000 0.463 53 P HA 0.100 4.163 4.420 -0.595 0.000 0.272 53 P C -1.286 175.747 177.300 -0.444 0.000 1.230 53 P CA -0.416 62.511 63.100 -0.287 0.000 0.788 53 P CB 0.888 32.477 31.700 -0.185 0.000 0.949 54 L N 0.104 120.879 121.223 -0.746 0.000 2.410 54 L HA 0.323 4.435 4.340 -0.380 0.000 0.270 54 L C -1.361 175.073 176.870 -0.725 0.000 0.983 54 L CA -0.346 54.177 54.840 -0.528 0.000 0.822 54 L CB 3.075 45.008 42.059 -0.210 0.000 1.285 54 L HN 0.105 7.735 8.230 -1.000 0.000 0.409 55 H N 1.207 120.242 119.070 -0.059 0.000 2.806 55 H HA 0.377 4.920 4.556 -0.022 0.000 0.367 55 H C -1.096 174.209 175.328 -0.038 0.000 1.136 55 H CA -1.530 54.495 56.048 -0.038 0.000 1.178 55 H CB 3.540 33.282 29.762 -0.033 0.000 1.718 55 H HN 0.159 8.335 8.280 -0.173 0.000 0.540 56 A N 1.752 124.621 122.820 0.081 0.000 2.565 56 A HA -0.360 4.079 4.320 -0.016 -0.128 0.237 56 A C -0.924 176.679 177.584 0.031 0.000 1.053 56 A CA 0.828 52.879 52.037 0.023 0.000 0.755 56 A CB 0.109 19.119 19.000 0.018 0.000 0.980 56 A HN 0.289 8.504 8.150 0.107 0.000 0.506 57 N N 2.538 121.242 118.700 0.007 0.000 3.449 57 N HA 0.096 4.841 4.740 0.009 0.000 0.312 57 N C -0.454 175.053 175.510 -0.004 0.000 1.557 57 N CA -0.867 52.187 53.050 0.007 0.000 0.864 57 N CB 1.974 40.469 38.487 0.013 0.000 1.799 57 N HN 0.245 8.493 8.380 -0.008 0.127 0.554 58 E N 0.571 120.768 120.200 -0.005 0.000 2.219 58 E HA -0.274 4.072 4.350 -0.007 0.000 0.198 58 E C 0.176 176.768 176.600 -0.014 0.000 0.998 58 E CA 3.111 59.506 56.400 -0.008 0.000 0.818 58 E CB -0.237 29.458 29.700 -0.008 0.000 0.741 58 E HN 0.487 8.846 8.360 -0.002 0.000 0.477 59 L N -5.403 115.810 121.223 -0.017 0.000 2.526 59 L HA 0.038 4.365 4.340 -0.022 0.000 0.210 59 L C -0.334 176.519 176.870 -0.028 0.000 1.048 59 L CA 0.775 55.602 54.840 -0.022 0.000 0.852 59 L CB 0.840 42.883 42.059 -0.026 0.000 1.128 59 L HN -0.373 7.812 8.230 -0.014 0.036 0.482 60 N N -0.717 117.966 118.700 -0.028 0.000 2.475 60 N HA -0.117 4.591 4.740 -0.054 0.000 0.267 60 N C -1.303 174.174 175.510 -0.054 0.000 1.169 60 N CA 0.918 53.940 53.050 -0.046 0.000 0.947 60 N CB 0.446 38.908 38.487 -0.042 0.000 1.061 60 N HN -0.228 8.140 8.380 -0.020 0.000 0.466 61 E N 3.462 123.613 120.200 -0.082 0.000 2.199 61 E HA 0.425 4.740 4.350 -0.058 0.000 0.265 61 E C -1.773 174.742 176.600 -0.142 0.000 0.882 61 E CA -1.307 55.043 56.400 -0.082 0.000 0.759 61 E CB 3.573 33.236 29.700 -0.061 0.000 1.148 61 E HN -0.274 8.030 8.360 -0.094 0.000 0.412 62 I N 4.824 125.325 120.570 -0.115 0.000 2.521 62 I HA 0.357 4.543 4.170 -0.259 -0.172 0.277 62 I C -0.864 175.239 176.117 -0.024 0.000 1.054 62 I CA -0.973 60.237 61.300 -0.150 0.000 1.117 62 I CB 1.981 39.884 38.000 -0.163 0.000 1.217 62 I HN 0.412 8.583 8.210 -0.066 0.000 0.469 63 D N 8.353 128.751 120.400 -0.003 0.000 2.447 63 D HA 0.183 4.853 4.640 0.051 0.000 0.265 63 D C -0.444 175.946 176.300 0.150 0.000 1.250 63 D CA -1.139 52.895 54.000 0.057 0.000 1.046 63 D CB 1.869 42.691 40.800 0.036 0.000 1.095 63 D HN 0.333 8.675 8.370 -0.047 0.000 0.555 64 A N 0.004 122.908 122.820 0.139 0.000 3.409 64 A HA 0.157 4.625 4.320 0.247 0.000 0.282 64 A C -0.992 176.644 177.584 0.087 0.000 1.064 64 A CA -0.633 51.509 52.037 0.174 0.000 0.889 64 A CB 0.921 20.046 19.000 0.209 0.000 1.251 64 A HN 0.120 8.325 8.150 0.092 0.000 0.538 65 Q N 1.828 121.675 119.800 0.079 0.000 2.539 65 Q HA -0.054 4.299 4.340 0.021 0.000 0.268 65 Q C -1.577 174.449 176.000 0.043 0.000 1.109 65 Q CA -1.148 54.683 55.803 0.046 0.000 0.968 65 Q CB 0.128 28.890 28.738 0.041 0.000 1.309 65 Q HN -0.385 7.948 8.270 0.105 0.000 0.497 66 P HA -0.086 4.352 4.420 0.030 0.000 0.271 66 P C -0.023 177.315 177.300 0.064 0.000 1.220 66 P CA 0.597 63.706 63.100 0.015 0.000 0.768 66 P CB -0.064 31.625 31.700 -0.019 0.000 0.848 67 G N 3.536 112.398 108.800 0.102 0.000 2.215 67 G HA2 -0.280 3.748 3.960 0.114 0.000 0.198 67 G HA3 -0.280 3.830 3.960 0.250 0.000 0.198 67 G C 0.066 175.073 174.900 0.178 0.000 1.047 67 G CA -0.459 44.747 45.100 0.178 0.000 0.747 67 G HN 0.258 8.589 8.290 0.068 0.000 0.495 68 G N -2.473 106.343 108.800 0.027 0.000 2.225 68 G HA2 -0.488 3.417 3.960 -0.261 0.000 0.267 68 G HA3 -0.488 3.539 3.960 -0.102 -0.128 0.267 68 G C -0.532 174.169 174.900 -0.333 0.000 1.024 68 G CA 0.447 45.447 45.100 -0.168 0.000 0.784 68 G HN -0.447 7.860 8.290 0.029 0.000 0.507 69 Y N 0.582 120.723 120.300 -0.266 0.000 2.650 69 Y HA 0.076 4.698 4.550 -0.129 -0.149 0.343 69 Y C -1.064 174.746 175.900 -0.149 0.000 1.078 69 Y CA -0.822 57.179 58.100 -0.165 0.000 1.356 69 Y CB -1.240 37.176 38.460 -0.073 0.000 1.204 69 Y HN -0.900 7.425 8.280 0.127 0.031 0.508 70 H N 3.733 122.889 119.070 0.144 0.000 2.782 70 H HA 0.171 4.862 4.556 0.226 0.000 0.285 70 H C -0.513 174.958 175.328 0.238 0.000 1.093 70 H CA -0.325 55.869 56.048 0.244 0.000 1.410 70 H CB -0.390 29.602 29.762 0.383 0.000 1.439 70 H HN 0.044 8.245 8.280 -0.131 0.000 0.469 71 V N 5.890 125.933 119.914 0.216 0.000 2.427 71 V HA 0.047 4.400 4.120 0.122 -0.160 0.286 71 V C -1.903 174.106 176.094 -0.142 0.000 1.034 71 V CA -1.010 61.333 62.300 0.073 0.000 0.893 71 V CB 1.440 33.300 31.823 0.060 0.000 0.982 71 V HN 0.423 8.737 8.190 0.206 0.000 0.452 72 L N 8.319 129.378 121.223 -0.274 0.000 2.316 72 L HA 0.672 4.927 4.340 -0.457 -0.190 0.280 72 L C -1.014 175.763 176.870 -0.154 0.000 1.006 72 L CA -1.414 53.155 54.840 -0.452 0.000 0.836 72 L CB 2.847 44.287 42.059 -1.033 0.000 1.221 72 L HN -0.186 7.976 8.230 -0.113 0.000 0.418 73 T N 9.174 123.651 114.554 -0.128 0.000 3.262 73 T HA 0.228 4.739 4.350 -0.044 -0.187 0.374 73 T C -0.522 174.149 174.700 -0.049 0.000 1.504 73 T CA -1.020 61.042 62.100 -0.064 0.000 1.158 73 T CB -0.869 67.965 68.868 -0.057 0.000 1.157 73 T HN 0.694 8.731 8.240 -0.159 0.107 0.644 74 L N 6.480 127.696 121.223 -0.012 0.000 2.617 74 L HA -0.114 4.206 4.340 -0.033 0.000 0.282 74 L C -0.440 176.427 176.870 -0.004 0.000 1.174 74 L CA 0.309 55.146 54.840 -0.004 0.000 1.016 74 L CB -1.253 40.833 42.059 0.044 0.000 1.337 74 L HN -0.321 7.929 8.230 0.034 0.000 0.460 75 R N 4.340 124.829 120.500 -0.020 0.000 2.594 75 R HA -0.113 4.217 4.340 -0.016 0.000 0.272 75 R C -0.942 175.348 176.300 -0.018 0.000 1.074 75 R CA 0.105 56.194 56.100 -0.019 0.000 1.105 75 R CB 0.546 30.833 30.300 -0.022 0.000 1.008 75 R HN -0.279 7.973 8.270 -0.029 0.000 0.472 76 Q N -3.524 116.265 119.800 -0.017 0.000 2.449 76 Q HA -0.521 3.919 4.340 -0.020 -0.112 0.351 76 Q C -1.487 174.501 176.000 -0.019 0.000 1.456 76 Q CA 0.599 56.388 55.803 -0.023 0.000 0.951 76 Q CB -2.275 26.439 28.738 -0.039 0.000 1.153 76 Q HN 0.261 8.522 8.270 -0.015 0.000 0.341 77 L N -2.393 118.827 121.223 -0.005 0.000 2.488 77 L HA 0.041 4.386 4.340 0.007 0.000 0.249 77 L C -1.065 175.807 176.870 0.002 0.000 1.151 77 L CA -0.628 54.217 54.840 0.008 0.000 0.806 77 L CB 1.901 43.977 42.059 0.028 0.000 1.261 77 L HN -0.668 7.552 8.230 -0.002 0.008 0.484 78 A N -4.885 117.942 122.820 0.012 0.000 2.539 78 A HA 0.212 4.697 4.320 0.007 -0.161 0.296 78 A C 0.308 177.905 177.584 0.022 0.000 1.073 78 A CA -1.438 50.605 52.037 0.010 0.000 0.700 78 A CB 2.681 21.682 19.000 0.001 0.000 1.296 78 A HN 0.025 8.189 8.150 0.022 0.000 0.405 79 L N 0.629 121.865 121.223 0.022 0.000 2.189 79 L HA -0.411 3.946 4.340 0.028 0.000 0.214 79 L C 1.424 178.311 176.870 0.029 0.000 1.097 79 L CA 2.429 57.285 54.840 0.026 0.000 0.764 79 L CB -0.306 41.767 42.059 0.024 0.000 0.900 79 L HN 0.672 8.914 8.230 0.019 0.000 0.436 80 K N -5.911 114.504 120.400 0.026 0.000 2.155 80 K HA -0.309 4.028 4.320 0.029 0.000 0.203 80 K C 0.290 176.911 176.600 0.035 0.000 1.052 80 K CA 1.798 58.102 56.287 0.028 0.000 0.948 80 K CB -0.809 31.706 32.500 0.024 0.000 0.728 80 K HN -0.334 7.893 8.250 0.022 0.037 0.448 81 D N -0.505 119.916 120.400 0.035 0.000 2.221 81 D HA -0.193 4.472 4.640 0.042 0.000 0.204 81 D C -0.065 176.267 176.300 0.055 0.000 0.982 81 D CA 1.778 55.804 54.000 0.044 0.000 0.857 81 D CB 0.560 41.388 40.800 0.046 0.000 0.934 81 D HN -0.310 7.939 8.370 0.030 0.140 0.475 82 S N -2.120 113.612 115.700 0.053 0.000 2.714 82 S HA -0.382 4.277 4.470 0.074 -0.144 0.318 82 S C -0.413 174.218 174.600 0.052 0.000 1.219 82 S CA 0.984 59.219 58.200 0.058 0.000 1.175 82 S CB -0.035 63.194 63.200 0.048 0.000 0.961 82 S HN -0.800 7.395 8.310 0.046 0.142 0.518 83 G N 4.528 113.358 108.800 0.050 0.000 3.454 83 G HA2 0.237 4.222 3.960 0.042 0.000 0.162 83 G HA3 0.237 4.363 3.960 0.046 -0.139 0.162 83 G C -2.225 172.671 174.900 -0.007 0.000 1.223 83 G CA 0.521 45.643 45.100 0.036 0.000 1.394 83 G HN 0.261 8.588 8.290 0.061 0.000 0.709 84 T N 2.801 117.310 114.554 -0.075 0.000 3.483 84 T HA 0.466 4.969 4.350 -0.186 -0.265 0.329 84 T C -1.115 173.323 174.700 -0.436 0.000 1.014 84 T CA -0.224 61.718 62.100 -0.263 0.000 1.056 84 T CB 2.020 70.662 68.868 -0.377 0.000 1.090 84 T HN -0.366 7.941 8.240 -0.028 -0.084 0.460 85 I N 6.166 126.482 120.570 -0.424 0.000 2.662 85 I HA -0.164 4.055 4.170 -0.195 -0.166 0.285 85 I C -1.115 174.799 176.117 -0.339 0.000 1.161 85 I CA -0.816 60.263 61.300 -0.369 0.000 1.415 85 I CB -1.130 36.487 38.000 -0.638 0.000 1.385 85 I HN 0.211 8.180 8.210 -0.401 0.000 0.552 86 Y N 7.656 127.973 120.300 0.029 0.000 2.931 86 Y HA 0.221 4.971 4.550 -0.006 -0.204 0.330 86 Y C -0.085 175.838 175.900 0.038 0.000 1.115 86 Y CA -2.036 56.078 58.100 0.024 0.000 1.283 86 Y CB -0.348 38.114 38.460 0.003 0.000 1.215 86 Y HN 0.500 8.764 8.280 0.183 0.126 0.534 87 F N 4.948 124.808 119.950 -0.150 0.000 2.506 87 F HA -0.063 4.108 4.527 -0.593 0.000 0.351 87 F C -1.300 174.386 175.800 -0.190 0.000 1.136 87 F CA 0.667 58.405 58.000 -0.436 0.000 1.298 87 F CB 1.538 40.086 39.000 -0.752 0.000 1.145 87 F HN -0.417 7.927 8.300 0.074 0.000 0.593 88 E N 4.317 123.768 120.200 -1.247 0.000 2.272 88 E HA 0.464 4.663 4.350 -0.484 -0.139 0.269 88 E C -2.150 173.800 176.600 -1.083 0.000 0.877 88 E CA -1.304 54.641 56.400 -0.758 0.000 0.755 88 E CB 4.345 33.959 29.700 -0.143 0.000 1.192 88 E HN -0.353 6.912 8.360 -1.825 0.000 0.422 89 A N 3.993 126.464 122.820 -0.581 0.000 2.562 89 A HA 0.469 4.647 4.320 -0.236 0.000 0.297 89 A C -0.748 176.649 177.584 -0.312 0.000 1.100 89 A CA 0.081 51.828 52.037 -0.484 0.000 0.914 89 A CB 1.325 19.953 19.000 -0.619 0.000 1.490 89 A HN -0.065 7.855 8.150 -0.383 0.000 0.391 90 G N 6.719 115.498 108.800 -0.034 0.000 2.595 90 G HA2 -0.443 3.573 3.960 0.092 0.000 0.297 90 G HA3 -0.443 3.493 3.960 -0.041 0.000 0.297 90 G C -0.674 174.199 174.900 -0.046 0.000 1.181 90 G CA 1.388 46.489 45.100 0.002 0.000 0.963 90 G HN 0.248 8.609 8.290 0.118 0.000 0.541 91 D N 5.341 125.697 120.400 -0.074 0.000 2.501 91 D HA 0.227 4.835 4.640 -0.053 0.000 0.226 91 D C -0.484 175.778 176.300 -0.064 0.000 1.198 91 D CA -0.319 53.644 54.000 -0.061 0.000 0.830 91 D CB 0.015 40.785 40.800 -0.050 0.000 1.014 91 D HN 0.148 8.459 8.370 -0.099 0.000 0.496 92 Q N -1.257 118.493 119.800 -0.084 0.000 2.416 92 Q HA 0.322 4.645 4.340 -0.029 0.000 0.279 92 Q C -1.612 174.354 176.000 -0.058 0.000 1.101 92 Q CA -1.469 54.303 55.803 -0.052 0.000 0.830 92 Q CB 3.241 31.958 28.738 -0.036 0.000 1.402 92 Q HN -0.645 7.480 8.270 -0.115 0.076 0.445 93 R N 0.977 121.473 120.500 -0.006 0.000 2.518 93 R HA 0.422 4.953 4.340 -0.015 -0.201 0.287 93 R C -1.917 174.432 176.300 0.083 0.000 1.135 93 R CA -0.563 55.547 56.100 0.017 0.000 0.967 93 R CB 2.432 32.726 30.300 -0.010 0.000 1.212 93 R HN 0.286 8.563 8.270 0.012 0.000 0.422 94 A N 5.554 128.452 122.820 0.130 0.000 2.272 94 A HA 0.382 4.895 4.320 0.053 -0.161 0.275 94 A C -1.259 176.351 177.584 0.042 0.000 1.096 94 A CA -1.280 50.803 52.037 0.077 0.000 0.822 94 A CB 2.131 21.154 19.000 0.038 0.000 1.088 94 A HN -0.072 8.197 8.150 0.198 0.000 0.495 95 S N -2.245 113.437 115.700 -0.030 0.000 2.653 95 S HA 0.738 5.253 4.470 -0.326 -0.241 0.268 95 S C -1.531 173.001 174.600 -0.113 0.000 1.153 95 S CA -0.717 57.389 58.200 -0.157 0.000 1.036 95 S CB 2.121 65.264 63.200 -0.096 0.000 1.103 95 S HN -0.318 8.217 8.310 -0.014 -0.234 0.466 96 A N 3.628 126.363 122.820 -0.142 0.000 2.355 96 A HA 0.354 4.694 4.320 0.033 0.000 0.317 96 A C -2.128 175.462 177.584 0.009 0.000 1.094 96 A CA -1.408 50.636 52.037 0.012 0.000 0.764 96 A CB 3.350 22.471 19.000 0.201 0.000 1.230 96 A HN -0.007 7.986 8.150 -0.261 0.000 0.448 97 A N 3.522 126.383 122.820 0.069 0.000 2.541 97 A HA 0.068 4.395 4.320 0.011 0.000 0.293 97 A C -1.336 176.345 177.584 0.162 0.000 1.307 97 A CA -0.390 51.687 52.037 0.066 0.000 0.978 97 A CB -0.285 18.747 19.000 0.052 0.000 1.111 97 A HN 0.586 8.782 8.150 0.076 0.000 0.535 98 L N 6.403 127.717 121.223 0.152 0.000 2.356 98 L HA 0.163 4.808 4.340 0.508 0.000 0.282 98 L C -1.741 175.223 176.870 0.157 0.000 1.132 98 L CA -0.676 54.332 54.840 0.279 0.000 0.923 98 L CB -0.010 42.163 42.059 0.190 0.000 1.278 98 L HN -0.152 8.105 8.230 0.046 0.000 0.436 99 R N 7.142 127.720 120.500 0.130 0.000 2.428 99 R HA 0.206 4.586 4.340 0.067 0.000 0.294 99 R C -2.046 174.293 176.300 0.065 0.000 1.000 99 R CA -0.762 55.382 56.100 0.074 0.000 0.960 99 R CB 1.968 32.297 30.300 0.049 0.000 1.076 99 R HN 0.764 9.024 8.270 0.142 0.096 0.475 100 V N 3.001 122.946 119.914 0.051 0.000 2.577 100 V HA 0.595 4.963 4.120 0.033 -0.228 0.294 100 V C -0.119 175.992 176.094 0.030 0.000 1.052 100 V CA -1.347 60.977 62.300 0.040 0.000 0.891 100 V CB 2.893 34.745 31.823 0.049 0.000 1.017 100 V HN 0.258 8.476 8.190 0.047 0.000 0.436 101 T N 5.927 120.494 114.554 0.022 0.000 2.867 101 T HA 0.238 4.600 4.350 0.020 0.000 0.286 101 T C -0.439 174.271 174.700 0.017 0.000 1.022 101 T CA -2.626 59.485 62.100 0.018 0.000 0.933 101 T CB 1.569 70.445 68.868 0.014 0.000 1.280 101 T HN -0.031 8.220 8.240 0.018 0.000 0.566 102 E N -0.234 119.976 120.200 0.016 0.000 2.409 102 E HA -0.142 4.220 4.350 0.019 0.000 0.257 102 E C -0.930 175.679 176.600 0.015 0.000 1.150 102 E CA 1.744 58.155 56.400 0.017 0.000 0.942 102 E CB 0.670 30.380 29.700 0.017 0.000 0.979 102 E HN 0.265 8.634 8.360 0.016 0.000 0.447 103 K N 1.279 121.690 120.400 0.017 0.000 2.400 103 K HA 0.354 4.681 4.320 0.012 0.000 0.246 103 K C -1.893 174.718 176.600 0.018 0.000 0.995 103 K CA -3.025 53.271 56.287 0.016 0.000 0.840 103 K CB -0.105 32.405 32.500 0.016 0.000 1.293 103 K HN 0.157 8.419 8.250 0.020 0.000 0.445 104 P HA 0.037 4.466 4.420 0.016 0.000 0.216 104 P C 0.039 177.352 177.300 0.022 0.000 1.153 104 P CA 1.138 64.248 63.100 0.016 0.000 0.844 104 P CB 0.511 32.218 31.700 0.012 0.000 0.787 105 S N -1.440 114.276 115.700 0.026 0.000 2.602 105 S HA 0.075 4.566 4.470 0.035 0.000 0.257 105 S C -1.245 173.385 174.600 0.050 0.000 1.250 105 S CA 0.128 58.350 58.200 0.036 0.000 0.986 105 S CB 0.699 63.921 63.200 0.037 0.000 1.040 105 S HN -0.297 8.026 8.310 0.022 0.000 0.562 106 V N -4.102 115.858 119.914 0.077 0.000 3.253 106 V HA 0.225 4.400 4.120 0.091 0.000 0.300 106 V C -1.294 174.923 176.094 0.205 0.000 1.398 106 V CA -0.716 61.652 62.300 0.113 0.000 1.067 106 V CB 1.740 33.624 31.823 0.101 0.000 1.102 106 V HN -0.286 7.952 8.190 0.081 0.000 0.455 107 F N 0.863 120.817 119.950 0.007 0.000 2.351 107 F HA -0.225 4.306 4.527 0.008 0.000 0.299 107 F C -0.922 174.882 175.800 0.007 0.000 1.069 107 F CA 0.458 58.462 58.000 0.007 0.000 1.077 107 F CB -0.737 38.267 39.000 0.006 0.000 1.431 107 F HN 0.267 8.715 8.300 0.246 0.000 0.798 108 S N 3.142 118.746 115.700 -0.161 0.000 3.627 108 S HA 0.025 4.400 4.470 -0.158 0.000 0.190 108 S C -0.553 173.912 174.600 -0.225 0.000 0.880 108 S CA 0.370 58.473 58.200 -0.161 0.000 0.894 108 S CB 1.435 64.600 63.200 -0.057 0.000 1.095 108 S HN 0.089 8.331 8.310 -0.113 0.000 0.655 109 R N 2.364 122.775 120.500 -0.149 0.000 2.396 109 R HA 0.158 4.404 4.340 -0.156 0.000 0.292 109 R C -0.507 175.728 176.300 -0.109 0.000 1.240 109 R CA -0.604 55.421 56.100 -0.126 0.000 1.270 109 R CB -0.482 29.780 30.300 -0.064 0.000 1.108 109 R HN 0.305 8.516 8.270 -0.099 0.000 0.573 110 S N 4.846 120.451 115.700 -0.159 0.000 2.517 110 S HA -0.021 4.425 4.470 -0.040 0.000 0.228 110 S C -0.323 174.248 174.600 -0.047 0.000 1.060 110 S CA 0.845 58.995 58.200 -0.083 0.000 0.937 110 S CB 0.839 63.993 63.200 -0.078 0.000 0.840 110 S HN 0.188 8.349 8.310 -0.249 0.000 0.546 111 G N -0.158 108.602 108.800 -0.065 0.000 3.846 111 G HA2 0.256 4.204 3.960 -0.020 0.000 0.281 111 G HA3 0.256 4.209 3.960 -0.012 0.000 0.281 111 G C -1.511 173.367 174.900 -0.036 0.000 1.384 111 G CA -0.547 44.535 45.100 -0.030 0.000 0.641 111 G HN -0.256 7.965 8.290 -0.115 0.000 0.458 112 P HA -0.015 4.378 4.420 -0.044 0.000 0.215 112 P C -0.731 176.561 177.300 -0.013 0.000 1.157 112 P CA 0.336 63.415 63.100 -0.035 0.000 0.859 112 P CB 0.714 32.392 31.700 -0.036 0.000 0.786 113 S N 0.069 115.767 115.700 -0.004 0.000 2.622 113 S HA 0.187 4.660 4.470 0.006 0.000 0.283 113 S C -0.976 173.629 174.600 0.009 0.000 1.197 113 S CA -0.939 57.265 58.200 0.007 0.000 1.146 113 S CB 0.431 63.640 63.200 0.016 0.000 1.007 113 S HN -0.371 7.935 8.310 -0.006 0.000 0.478 114 S N 4.457 120.162 115.700 0.008 0.000 2.457 114 S HA -0.009 4.468 4.470 0.010 0.000 0.294 114 S C 0.252 174.859 174.600 0.012 0.000 1.201 114 S CA 0.071 58.277 58.200 0.010 0.000 1.112 114 S CB -0.030 63.177 63.200 0.011 0.000 1.018 114 S HN 0.464 8.778 8.310 0.007 0.000 0.511 115 G N 0.000 108.808 108.800 0.014 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 115 G CA 0.000 45.109 45.100 0.015 0.000 0.502 115 G HN 0.000 8.298 8.290 0.013 0.000 0.925