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 2bou_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGcARWcPQD SScVNATAcR cNPGFSSFSE IITTPMETcD DINEcATXXX DATA SEQUENCE XScGKFSDcW NTEGSYDcVc SPGYEPVSGA KTFKNESENT cQDVDEcSSG DATA SEQUENCE QHQcDSSTVc FNTVGSYScR cRPGWKPRHG IPNNQKDTVc E 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.292 176.300 -0.014 0.000 0.893 3 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 3 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 4 G N -0.421 108.368 108.800 -0.018 0.000 3.217 4 G HA2 0.497 4.457 3.960 0.001 0.000 0.213 4 G HA3 0.497 4.457 3.960 0.001 0.000 0.213 4 G C -1.393 173.479 174.900 -0.046 0.000 1.294 4 G CA -0.075 45.011 45.100 -0.023 0.000 0.987 4 G HN 0.394 nan 8.290 nan 0.000 0.584 5 c N 0.416 118.979 118.600 -0.061 0.000 2.781 5 c HA 0.701 5.272 4.570 0.001 0.000 0.348 5 c C 0.542 174.534 174.090 -0.163 0.000 1.051 5 c CA -0.354 55.910 56.329 -0.109 0.000 1.347 5 c CB -0.562 41.892 42.510 -0.094 0.000 1.846 5 c HN 1.057 nan 8.230 nan 0.000 0.473 6 A N 5.313 127.966 122.820 -0.277 0.000 2.546 6 A HA 0.307 4.627 4.320 0.001 0.000 0.243 6 A C 1.119 178.379 177.584 -0.541 0.000 1.063 6 A CA 0.265 51.996 52.037 -0.510 0.000 0.757 6 A CB 0.300 18.676 19.000 -1.040 0.000 0.991 6 A HN 0.965 nan 8.150 nan 0.000 0.503 7 R N 2.043 122.320 120.500 -0.372 0.000 2.246 7 R HA -0.003 4.337 4.340 0.001 0.000 0.199 7 R C 0.912 177.123 176.300 -0.148 0.000 0.984 7 R CA 1.121 57.111 56.100 -0.184 0.000 1.015 7 R CB 0.097 30.386 30.300 -0.017 0.000 0.930 7 R HN 1.003 nan 8.270 nan 0.000 0.475 8 W N -0.857 120.438 121.300 -0.009 0.000 3.330 8 W HA 0.282 4.942 4.660 0.000 0.000 0.348 8 W C -0.648 175.863 176.519 -0.013 0.000 1.205 8 W CA -1.256 56.083 57.345 -0.010 0.000 1.841 8 W CB -0.913 28.543 29.460 -0.006 0.000 1.084 8 W HN -0.200 nan 8.180 nan 0.000 0.665 9 c N 5.285 123.710 118.600 -0.291 0.000 2.538 9 c HA 0.047 4.618 4.570 0.001 0.000 0.408 9 c C -0.701 173.393 174.090 0.007 0.000 1.421 9 c CA -0.644 55.572 56.329 -0.189 0.000 1.642 9 c CB -0.415 41.917 42.510 -0.296 0.000 2.553 9 c HN 0.169 nan 8.230 nan 0.000 0.604 10 P HA 0.040 nan 4.420 nan 0.000 0.272 10 P C -0.543 176.737 177.300 -0.033 0.000 1.240 10 P CA -0.204 62.925 63.100 0.048 0.000 0.791 10 P CB 0.334 32.078 31.700 0.074 0.000 0.978 11 Q N 0.871 120.644 119.800 -0.044 0.000 2.283 11 Q HA -0.106 4.235 4.340 0.001 0.000 0.301 11 Q C -0.161 175.714 176.000 -0.209 0.000 1.063 11 Q CA 0.939 56.681 55.803 -0.102 0.000 0.952 11 Q CB -0.270 28.423 28.738 -0.075 0.000 1.166 11 Q HN 0.421 nan 8.270 nan 0.000 0.381 12 D N 1.096 121.313 120.400 -0.305 0.000 3.068 12 D HA -0.146 4.495 4.640 0.001 0.000 0.218 12 D C -0.773 175.298 176.300 -0.381 0.000 1.145 12 D CA 1.375 55.031 54.000 -0.572 0.000 0.896 12 D CB -1.452 38.598 40.800 -1.251 0.000 1.105 12 D HN 0.574 nan 8.370 nan 0.000 0.423 13 S N -1.852 113.727 115.700 -0.202 0.000 2.632 13 S HA 0.819 5.289 4.470 0.001 0.000 0.289 13 S C -0.408 174.124 174.600 -0.114 0.000 1.115 13 S CA -0.475 57.653 58.200 -0.121 0.000 0.889 13 S CB 3.258 66.413 63.200 -0.074 0.000 1.116 13 S HN -0.049 nan 8.310 nan 0.000 0.486 14 S N 0.684 116.326 115.700 -0.097 0.000 2.536 14 S HA 0.562 5.033 4.470 0.001 0.000 0.287 14 S C -0.015 174.507 174.600 -0.130 0.000 1.101 14 S CA -0.705 57.431 58.200 -0.107 0.000 0.950 14 S CB 1.055 64.211 63.200 -0.073 0.000 1.056 14 S HN 1.267 nan 8.310 nan 0.000 0.481 15 c N 2.387 120.886 118.600 -0.168 0.000 2.642 15 c HA 0.404 4.975 4.570 0.001 0.000 0.420 15 c C 1.764 175.781 174.090 -0.121 0.000 1.349 15 c CA -0.240 55.970 56.329 -0.198 0.000 1.821 15 c CB -1.324 41.051 42.510 -0.226 0.000 2.637 15 c HN 0.773 nan 8.230 nan 0.000 0.605 16 V N 1.165 121.017 119.914 -0.104 0.000 3.523 16 V HA 0.289 4.410 4.120 0.001 0.000 0.255 16 V C 0.528 176.593 176.094 -0.049 0.000 1.226 16 V CA 1.009 63.274 62.300 -0.058 0.000 1.092 16 V CB -1.436 30.367 31.823 -0.034 0.000 0.817 16 V HN 1.066 nan 8.190 nan 0.000 0.458 17 N N -0.978 117.684 118.700 -0.062 0.000 3.517 17 N HA 0.545 5.286 4.740 0.001 0.000 0.329 17 N C 0.624 176.102 175.510 -0.054 0.000 1.569 17 N CA -0.027 52.999 53.050 -0.041 0.000 0.852 17 N CB 0.631 39.112 38.487 -0.011 0.000 1.955 17 N HN 0.056 nan 8.380 nan 0.000 0.555 18 A N -1.111 121.701 122.820 -0.014 0.000 2.067 18 A HA 0.063 4.384 4.320 0.001 0.000 0.219 18 A C 1.288 178.910 177.584 0.064 0.000 1.158 18 A CA 2.226 54.266 52.037 0.006 0.000 0.661 18 A CB -1.089 17.930 19.000 0.031 0.000 0.801 18 A HN 0.954 nan 8.150 nan 0.000 0.452 19 T N -5.069 109.545 114.554 0.099 0.000 3.231 19 T HA 0.669 5.019 4.350 0.001 0.000 0.292 19 T C -0.023 174.858 174.700 0.300 0.000 1.001 19 T CA 0.477 62.737 62.100 0.267 0.000 0.920 19 T CB 0.009 69.000 68.868 0.205 0.000 1.140 19 T HN 1.011 nan 8.240 nan 0.000 0.525 20 A N 0.079 122.943 122.820 0.074 0.000 2.606 20 A HA 0.779 5.100 4.320 0.001 0.000 0.293 20 A C -0.765 176.752 177.584 -0.111 0.000 1.082 20 A CA -0.864 51.209 52.037 0.060 0.000 0.685 20 A CB 1.051 20.098 19.000 0.078 0.000 1.284 20 A HN 0.520 nan 8.150 nan 0.000 0.408 21 c N -0.103 118.457 118.600 -0.065 0.000 3.108 21 c HA 0.985 5.556 4.570 0.001 0.000 0.321 21 c C -0.140 173.937 174.090 -0.022 0.000 1.357 21 c CA -0.758 55.508 56.329 -0.105 0.000 1.562 21 c CB 1.958 44.367 42.510 -0.169 0.000 2.003 21 c HN 1.086 nan 8.230 nan 0.000 0.460 22 R N -0.056 120.427 120.500 -0.029 0.000 2.584 22 R HA 0.557 4.898 4.340 0.001 0.000 0.276 22 R C -1.247 175.054 176.300 0.002 0.000 1.046 22 R CA -0.247 55.855 56.100 0.002 0.000 0.906 22 R CB 1.065 31.366 30.300 0.002 0.000 1.215 22 R HN 0.938 nan 8.270 nan 0.000 0.449 23 c N 3.111 121.729 118.600 0.030 0.000 2.665 23 c HA 0.122 4.693 4.570 0.001 0.000 0.416 23 c C 0.513 174.643 174.090 0.066 0.000 1.305 23 c CA -0.331 56.024 56.329 0.043 0.000 1.903 23 c CB -0.511 42.067 42.510 0.114 0.000 2.704 23 c HN 0.716 nan 8.230 nan 0.000 0.629 24 N N 2.678 121.415 118.700 0.062 0.000 2.399 24 N HA 0.257 4.997 4.740 0.001 0.000 0.250 24 N C -2.482 173.182 175.510 0.257 0.000 1.272 24 N CA -1.189 51.934 53.050 0.122 0.000 0.928 24 N CB -0.205 38.331 38.487 0.081 0.000 1.158 24 N HN 0.404 nan 8.380 nan 0.000 0.463 25 P HA 0.080 nan 4.420 nan 0.000 0.265 25 P C 0.714 178.107 177.300 0.155 0.000 1.193 25 P CA 0.775 63.960 63.100 0.143 0.000 0.765 25 P CB 0.300 32.056 31.700 0.092 0.000 0.823 26 G N 0.981 109.805 108.800 0.039 0.000 2.175 26 G HA2 -0.215 3.745 3.960 0.001 0.000 0.244 26 G HA3 -0.215 3.745 3.960 0.001 0.000 0.244 26 G C -0.200 174.445 174.900 -0.426 0.000 0.982 26 G CA -0.508 44.486 45.100 -0.177 0.000 0.641 26 G HN 0.402 nan 8.290 nan 0.000 0.527 27 F N 0.696 120.664 119.950 0.030 0.000 2.593 27 F HA 0.809 5.335 4.527 -0.000 0.000 0.320 27 F C 0.439 176.255 175.800 0.026 0.000 1.060 27 F CA -0.383 57.635 58.000 0.029 0.000 0.940 27 F CB 2.362 41.379 39.000 0.029 0.000 1.268 27 F HN 0.330 nan 8.300 nan 0.000 0.475 28 S N 0.736 116.567 115.700 0.219 0.000 2.569 28 S HA 0.870 5.341 4.470 0.001 0.000 0.280 28 S C -1.016 173.665 174.600 0.135 0.000 1.111 28 S CA -0.390 57.889 58.200 0.132 0.000 0.887 28 S CB 1.685 64.930 63.200 0.076 0.000 1.095 28 S HN 0.892 nan 8.310 nan 0.000 0.476 29 S N 2.202 117.967 115.700 0.108 0.000 2.632 29 S HA 0.605 5.076 4.470 0.001 0.000 0.289 29 S C 0.317 174.997 174.600 0.132 0.000 1.115 29 S CA -0.752 57.526 58.200 0.129 0.000 0.889 29 S CB 0.874 64.146 63.200 0.119 0.000 1.116 29 S HN 0.841 nan 8.310 nan 0.000 0.486 30 F N 2.514 122.488 119.950 0.040 0.000 2.134 30 F HA 0.091 4.619 4.527 0.002 0.000 0.299 30 F C 0.988 176.806 175.800 0.030 0.000 1.097 30 F CA 1.325 59.343 58.000 0.031 0.000 1.264 30 F CB -0.340 38.675 39.000 0.026 0.000 1.001 30 F HN 0.618 nan 8.300 nan 0.000 0.479 31 S N 0.450 116.199 115.700 0.082 0.000 2.578 31 S HA 0.148 4.619 4.470 0.001 0.000 0.283 31 S C 0.875 175.472 174.600 -0.005 0.000 1.195 31 S CA -0.194 58.002 58.200 -0.006 0.000 1.050 31 S CB 1.500 64.766 63.200 0.110 0.000 1.012 31 S HN 0.468 nan 8.310 nan 0.000 0.511 32 E N 0.810 120.992 120.200 -0.031 0.000 2.268 32 E HA -0.050 4.301 4.350 0.001 0.000 0.195 32 E C -0.098 176.514 176.600 0.019 0.000 0.995 32 E CA 0.855 57.250 56.400 -0.010 0.000 0.836 32 E CB -0.021 29.666 29.700 -0.022 0.000 0.763 32 E HN 0.344 nan 8.360 nan 0.000 0.491 33 I N 1.924 122.515 120.570 0.034 0.000 2.418 33 I HA 0.332 4.502 4.170 0.001 0.000 0.287 33 I C -0.273 175.896 176.117 0.087 0.000 1.008 33 I CA -1.378 59.954 61.300 0.052 0.000 1.104 33 I CB 1.613 39.642 38.000 0.048 0.000 1.264 33 I HN 0.070 nan 8.210 nan 0.000 0.438 34 I N 5.717 126.351 120.570 0.105 0.000 2.395 34 I HA 0.157 4.328 4.170 0.001 0.000 0.289 34 I C 1.219 177.487 176.117 0.252 0.000 1.023 34 I CA 0.167 61.564 61.300 0.162 0.000 1.350 34 I CB 1.365 39.462 38.000 0.163 0.000 1.409 34 I HN 0.703 nan 8.210 nan 0.000 0.507 35 T N -0.538 114.161 114.554 0.242 0.000 3.043 35 T HA 0.171 4.521 4.350 0.001 0.000 0.272 35 T C 0.385 175.114 174.700 0.048 0.000 0.990 35 T CA -0.057 62.200 62.100 0.260 0.000 0.897 35 T CB 0.032 68.978 68.868 0.129 0.000 1.111 35 T HN 0.654 nan 8.240 nan 0.000 0.529 36 T N -1.032 113.521 114.554 -0.002 0.000 2.896 36 T HA 0.585 4.936 4.350 0.001 0.000 0.297 36 T C -2.729 171.928 174.700 -0.073 0.000 1.108 36 T CA -1.611 60.304 62.100 -0.308 0.000 1.004 36 T CB 2.236 71.004 68.868 -0.166 0.000 1.159 36 T HN -0.261 nan 8.240 nan 0.000 0.499 37 P HA 0.163 nan 4.420 nan 0.000 0.241 37 P C 1.015 178.356 177.300 0.068 0.000 1.191 37 P CA 0.225 63.405 63.100 0.133 0.000 0.771 37 P CB -0.130 31.628 31.700 0.098 0.000 0.929 38 M N -0.665 118.939 119.600 0.006 0.000 2.506 38 M HA 0.053 4.534 4.480 0.001 0.000 0.260 38 M C 0.833 177.153 176.300 0.033 0.000 1.104 38 M CA 0.827 56.132 55.300 0.008 0.000 1.112 38 M CB -0.748 31.839 32.600 -0.022 0.000 1.401 38 M HN -0.093 nan 8.290 nan 0.000 0.473 39 E N 0.747 120.983 120.200 0.061 0.000 2.390 39 E HA 0.213 4.564 4.350 0.001 0.000 0.261 39 E C 0.161 176.809 176.600 0.081 0.000 1.076 39 E CA 0.070 56.517 56.400 0.079 0.000 0.905 39 E CB 0.672 30.439 29.700 0.111 0.000 0.984 39 E HN 0.243 nan 8.360 nan 0.000 0.427 40 T N -1.735 112.866 114.554 0.079 0.000 2.908 40 T HA 0.484 4.835 4.350 0.001 0.000 0.290 40 T C -0.551 174.199 174.700 0.084 0.000 1.034 40 T CA -0.885 61.257 62.100 0.070 0.000 1.010 40 T CB 0.929 69.835 68.868 0.063 0.000 1.068 40 T HN 0.423 nan 8.240 nan 0.000 0.481 41 c N 3.074 121.713 118.600 0.065 0.000 2.264 41 c HA 0.543 5.114 4.570 0.001 0.000 0.322 41 c C -0.321 173.886 174.090 0.195 0.000 1.210 41 c CA -0.798 55.591 56.329 0.099 0.000 1.539 41 c CB -0.790 41.713 42.510 -0.011 0.000 2.167 41 c HN 0.834 nan 8.230 nan 0.000 0.463 42 D N 1.714 122.257 120.400 0.238 0.000 2.175 42 D HA 0.182 4.823 4.640 0.001 0.000 0.248 42 D C -0.203 176.275 176.300 0.297 0.000 1.047 42 D CA -0.029 54.121 54.000 0.251 0.000 0.883 42 D CB 1.188 42.074 40.800 0.142 0.000 1.180 42 D HN 0.571 nan 8.370 nan 0.000 0.438 43 D N 0.771 121.311 120.400 0.233 0.000 2.488 43 D HA 0.033 4.673 4.640 0.001 0.000 0.238 43 D C -0.359 175.880 176.300 -0.102 0.000 1.138 43 D CA 0.137 54.068 54.000 -0.116 0.000 0.873 43 D CB 0.468 41.206 40.800 -0.104 0.000 1.183 43 D HN 0.216 nan 8.370 nan 0.000 0.458 44 I N 3.379 123.832 120.570 -0.194 0.000 2.342 44 I HA 0.111 4.281 4.170 0.001 0.000 0.291 44 I C 0.377 176.429 176.117 -0.109 0.000 1.010 44 I CA -0.622 60.612 61.300 -0.109 0.000 1.308 44 I CB 1.023 38.963 38.000 -0.100 0.000 1.400 44 I HN 0.373 nan 8.210 nan 0.000 0.488 45 N N 5.358 124.009 118.700 -0.082 0.000 2.555 45 N HA 0.055 4.796 4.740 0.001 0.000 0.244 45 N C 0.735 176.168 175.510 -0.129 0.000 1.114 45 N CA 0.028 53.027 53.050 -0.086 0.000 0.963 45 N CB 0.517 38.963 38.487 -0.067 0.000 1.276 45 N HN 0.440 nan 8.380 nan 0.000 0.510 46 E N 1.148 121.243 120.200 -0.174 0.000 2.209 46 E HA -0.133 4.217 4.350 0.001 0.000 0.196 46 E C 1.249 177.634 176.600 -0.358 0.000 0.993 46 E CA 1.227 57.432 56.400 -0.326 0.000 0.819 46 E CB -0.084 29.250 29.700 -0.611 0.000 0.745 46 E HN 0.633 nan 8.360 nan 0.000 0.477 47 c N -0.127 118.312 118.600 -0.269 0.000 2.491 47 c HA 0.179 4.750 4.570 0.001 0.000 0.277 47 c C 2.188 176.176 174.090 -0.170 0.000 1.455 47 c CA 0.480 56.674 56.329 -0.224 0.000 1.758 47 c CB -1.015 41.392 42.510 -0.171 0.000 1.745 47 c HN 0.431 nan 8.230 nan 0.000 0.558 48 A N -0.343 122.389 122.820 -0.146 0.000 2.390 48 A HA 0.243 4.564 4.320 0.001 0.000 0.232 48 A C 1.052 178.575 177.584 -0.102 0.000 1.233 48 A CA 0.243 52.214 52.037 -0.110 0.000 0.907 48 A CB -0.196 18.752 19.000 -0.087 0.000 0.967 48 A HN 0.452 nan 8.150 nan 0.000 0.512 55 c N 3.643 122.282 118.600 0.065 0.000 2.495 55 c HA 0.599 5.170 4.570 0.001 0.000 0.275 55 c C 1.809 176.054 174.090 0.258 0.000 1.392 55 c CA 0.688 57.120 56.329 0.172 0.000 1.766 55 c CB -1.523 41.025 42.510 0.063 0.000 1.933 55 c HN 1.464 nan 8.230 nan 0.000 0.519 56 G N 1.052 109.910 108.800 0.097 0.000 2.548 56 G HA2 -0.106 3.855 3.960 0.001 0.000 0.208 56 G HA3 -0.106 3.855 3.960 0.001 0.000 0.208 56 G C -0.564 174.299 174.900 -0.061 0.000 1.308 56 G CA -0.320 44.793 45.100 0.020 0.000 0.924 56 G HN 0.637 nan 8.290 nan 0.000 0.540 57 K N -0.817 119.468 120.400 -0.191 0.000 2.436 57 K HA 0.531 4.851 4.320 0.001 0.000 0.275 57 K C 0.345 176.732 176.600 -0.355 0.000 0.999 57 K CA 0.217 56.217 56.287 -0.479 0.000 0.980 57 K CB 0.130 32.163 32.500 -0.779 0.000 0.919 57 K HN 1.298 nan 8.250 nan 0.000 0.484 58 F N -0.165 119.638 119.950 -0.244 0.000 3.067 58 F HA -0.317 4.211 4.527 0.001 0.000 0.279 58 F C -0.004 175.664 175.800 -0.220 0.000 0.945 58 F CA 0.533 58.220 58.000 -0.523 0.000 0.948 58 F CB -1.991 36.410 39.000 -0.999 0.000 0.898 58 F HN 0.774 nan 8.300 nan 0.000 0.746 59 S N -2.124 113.626 115.700 0.082 0.000 2.661 59 S HA 0.819 5.290 4.470 0.001 0.000 0.285 59 S C -1.116 173.549 174.600 0.109 0.000 1.138 59 S CA -1.086 57.217 58.200 0.173 0.000 0.855 59 S CB 3.572 66.960 63.200 0.314 0.000 1.136 59 S HN 0.084 nan 8.310 nan 0.000 0.484 60 D N 0.034 120.512 120.400 0.131 0.000 2.527 60 D HA 0.457 5.097 4.640 0.001 0.000 0.233 60 D C -1.255 175.071 176.300 0.043 0.000 1.063 60 D CA -0.258 53.779 54.000 0.061 0.000 0.880 60 D CB 1.970 42.858 40.800 0.147 0.000 1.457 60 D HN 0.688 nan 8.370 nan 0.000 0.475 61 c N 2.270 120.809 118.600 -0.102 0.000 2.303 61 c HA 0.597 5.168 4.570 0.001 0.000 0.326 61 c C -1.138 172.861 174.090 -0.151 0.000 1.285 61 c CA -0.621 55.682 56.329 -0.043 0.000 1.675 61 c CB -0.991 41.466 42.510 -0.089 0.000 2.289 61 c HN 0.506 nan 8.230 nan 0.000 0.512 62 W N 5.698 127.007 121.300 0.014 0.000 2.411 62 W HA 0.355 5.016 4.660 0.002 0.000 0.317 62 W C 0.089 176.636 176.519 0.046 0.000 1.030 62 W CA -0.297 57.056 57.345 0.014 0.000 1.239 62 W CB 0.693 30.151 29.460 -0.003 0.000 1.304 62 W HN 0.696 nan 8.180 nan 0.000 0.437 63 N N 2.211 121.019 118.700 0.181 0.000 2.530 63 N HA 0.398 5.138 4.740 0.001 0.000 0.273 63 N C -0.034 175.562 175.510 0.143 0.000 1.173 63 N CA 0.392 53.523 53.050 0.135 0.000 0.967 63 N CB 0.885 39.394 38.487 0.037 0.000 1.109 63 N HN 0.424 nan 8.380 nan 0.000 0.453 64 T N -0.278 114.338 114.554 0.104 0.000 2.831 64 T HA 0.392 4.743 4.350 0.001 0.000 0.287 64 T C -0.617 174.092 174.700 0.015 0.000 1.070 64 T CA -0.927 61.213 62.100 0.067 0.000 1.010 64 T CB 0.915 69.813 68.868 0.051 0.000 1.264 64 T HN 0.273 nan 8.240 nan 0.000 0.532 65 E N 0.539 120.756 120.200 0.029 0.000 2.166 65 E HA 0.418 4.769 4.350 0.001 0.000 0.279 65 E C 1.267 177.851 176.600 -0.026 0.000 1.095 65 E CA 1.102 57.519 56.400 0.028 0.000 0.888 65 E CB 0.472 30.263 29.700 0.152 0.000 1.041 65 E HN 1.153 nan 8.360 nan 0.000 0.414 66 G N 2.419 110.988 108.800 -0.386 0.000 2.199 66 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 66 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 66 G C 0.648 175.452 174.900 -0.159 0.000 0.982 66 G CA 0.525 45.389 45.100 -0.393 0.000 0.632 66 G HN 0.611 nan 8.290 nan 0.000 0.529 67 S N -1.835 113.815 115.700 -0.085 0.000 3.211 67 S HA 0.817 5.288 4.470 0.001 0.000 0.320 67 S C -1.362 173.313 174.600 0.125 0.000 1.225 67 S CA 0.501 58.702 58.200 0.002 0.000 1.044 67 S CB 0.956 64.115 63.200 -0.068 0.000 1.410 67 S HN 1.858 nan 8.310 nan 0.000 0.640 68 Y N -0.221 120.056 120.300 -0.039 0.000 2.732 68 Y HA 0.723 5.274 4.550 0.001 0.000 0.342 68 Y C -2.251 173.637 175.900 -0.020 0.000 1.203 68 Y CA -0.969 57.120 58.100 -0.019 0.000 1.092 68 Y CB 0.612 39.051 38.460 -0.035 0.000 1.345 68 Y HN 0.474 nan 8.280 nan 0.000 0.458 69 D N 1.117 121.528 120.400 0.019 0.000 2.934 69 D HA 0.448 5.089 4.640 0.001 0.000 0.230 69 D C -1.333 174.966 176.300 -0.003 0.000 1.204 69 D CA -0.169 53.755 54.000 -0.126 0.000 0.873 69 D CB 2.589 43.337 40.800 -0.087 0.000 1.645 69 D HN 0.770 nan 8.370 nan 0.000 0.502 70 c N 1.480 119.915 118.600 -0.275 0.000 2.388 70 c HA 0.694 5.264 4.570 0.001 0.000 0.362 70 c C 0.367 174.075 174.090 -0.637 0.000 1.266 70 c CA -0.580 55.432 56.329 -0.528 0.000 2.028 70 c CB 0.364 42.157 42.510 -1.195 0.000 2.440 70 c HN 0.421 nan 8.230 nan 0.000 0.547 71 V N 0.545 120.325 119.914 -0.224 0.000 2.925 71 V HA 0.601 4.722 4.120 0.001 0.000 0.311 71 V C -0.220 176.014 176.094 0.233 0.000 1.104 71 V CA -0.815 61.502 62.300 0.028 0.000 0.954 71 V CB 0.650 32.511 31.823 0.063 0.000 1.022 71 V HN 0.926 nan 8.190 nan 0.000 0.427 72 c N 2.912 121.721 118.600 0.348 0.000 2.653 72 c HA 0.434 5.005 4.570 0.001 0.000 0.421 72 c C 1.400 175.664 174.090 0.289 0.000 1.334 72 c CA 0.164 56.696 56.329 0.337 0.000 1.885 72 c CB -0.378 42.322 42.510 0.316 0.000 2.645 72 c HN 1.033 nan 8.230 nan 0.000 0.601 73 S N 4.225 120.101 115.700 0.293 0.000 2.589 73 S HA 0.180 4.651 4.470 0.001 0.000 0.265 73 S C -2.319 172.499 174.600 0.364 0.000 1.342 73 S CA -0.437 57.953 58.200 0.316 0.000 1.005 73 S CB -0.100 63.270 63.200 0.284 0.000 0.909 73 S HN 0.588 nan 8.310 nan 0.000 0.555 74 P HA 0.216 nan 4.420 nan 0.000 0.264 74 P C 0.888 178.268 177.300 0.133 0.000 1.193 74 P CA 0.960 64.166 63.100 0.178 0.000 0.763 74 P CB 0.145 31.929 31.700 0.139 0.000 0.810 75 G N 1.287 110.090 108.800 0.003 0.000 2.213 75 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 75 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 75 G C -0.428 174.169 174.900 -0.505 0.000 0.992 75 G CA -0.423 44.528 45.100 -0.249 0.000 0.632 75 G HN 0.454 nan 8.290 nan 0.000 0.511 76 Y N 1.149 121.443 120.300 -0.010 0.000 2.562 76 Y HA 0.671 5.221 4.550 0.001 0.000 0.343 76 Y C 0.281 176.200 175.900 0.032 0.000 1.025 76 Y CA -0.598 57.489 58.100 -0.021 0.000 1.082 76 Y CB 1.656 40.115 38.460 -0.000 0.000 1.264 76 Y HN 0.388 nan 8.280 nan 0.000 0.478 77 E N 1.414 121.721 120.200 0.178 0.000 2.366 77 E HA 0.464 4.815 4.350 0.001 0.000 0.278 77 E C -3.313 173.354 176.600 0.112 0.000 0.923 77 E CA -2.642 53.833 56.400 0.124 0.000 0.761 77 E CB 2.874 32.610 29.700 0.060 0.000 1.231 77 E HN 0.160 nan 8.360 nan 0.000 0.443 78 P HA 0.016 nan 4.420 nan 0.000 0.276 78 P C 0.879 178.194 177.300 0.025 0.000 1.243 78 P CA -0.340 62.789 63.100 0.050 0.000 0.768 78 P CB 1.576 33.306 31.700 0.049 0.000 0.856 79 V N 3.350 123.271 119.914 0.011 0.000 2.343 79 V HA -0.229 3.891 4.120 0.001 0.000 0.247 79 V C 2.526 178.617 176.094 -0.005 0.000 1.051 79 V CA 2.936 65.239 62.300 0.004 0.000 1.036 79 V CB -1.118 30.706 31.823 0.001 0.000 0.654 79 V HN 0.730 nan 8.190 nan 0.000 0.451 80 S N -0.413 115.276 115.700 -0.019 0.000 2.555 80 S HA 0.101 4.572 4.470 0.001 0.000 0.230 80 S C 1.738 176.335 174.600 -0.005 0.000 0.978 80 S CA 1.285 59.474 58.200 -0.019 0.000 0.934 80 S CB 0.204 63.381 63.200 -0.038 0.000 0.766 80 S HN 1.198 nan 8.310 nan 0.000 0.533 81 G N 0.792 109.595 108.800 0.006 0.000 2.267 81 G HA2 -0.212 3.749 3.960 0.001 0.000 0.257 81 G HA3 -0.212 3.749 3.960 0.001 0.000 0.257 81 G C 0.336 175.254 174.900 0.029 0.000 0.998 81 G CA 0.034 45.143 45.100 0.016 0.000 0.620 81 G HN 1.541 nan 8.290 nan 0.000 0.529 82 A N 0.926 123.766 122.820 0.034 0.000 2.515 82 A HA 0.557 4.877 4.320 0.001 0.000 0.263 82 A C 1.431 179.079 177.584 0.107 0.000 1.096 82 A CA 1.321 53.395 52.037 0.061 0.000 0.769 82 A CB 0.123 19.163 19.000 0.067 0.000 1.040 82 A HN 1.132 nan 8.150 nan 0.000 0.505 83 K N 1.775 122.225 120.400 0.083 0.000 2.211 83 K HA -0.000 4.321 4.320 0.001 0.000 0.203 83 K C 0.329 177.000 176.600 0.118 0.000 1.050 83 K CA 1.540 57.878 56.287 0.086 0.000 0.945 83 K CB -0.070 32.450 32.500 0.032 0.000 0.732 83 K HN 0.446 nan 8.250 nan 0.000 0.451 84 T N 0.386 115.011 114.554 0.119 0.000 2.906 84 T HA 0.597 4.947 4.350 0.001 0.000 0.295 84 T C -1.273 173.545 174.700 0.196 0.000 1.061 84 T CA -0.825 61.319 62.100 0.073 0.000 1.000 84 T CB 1.158 70.009 68.868 -0.028 0.000 1.103 84 T HN 0.294 nan 8.240 nan 0.000 0.486 85 F N -0.255 119.693 119.950 -0.003 0.000 2.745 85 F HA 0.703 5.231 4.527 0.003 0.000 0.316 85 F C 0.229 176.018 175.800 -0.018 0.000 1.155 85 F CA -1.099 56.896 58.000 -0.008 0.000 0.937 85 F CB 1.197 40.207 39.000 0.018 0.000 1.361 85 F HN 0.222 nan 8.300 nan 0.000 0.472 86 K N 0.067 120.565 120.400 0.162 0.000 2.399 86 K HA 0.226 4.547 4.320 0.001 0.000 0.196 86 K C -0.639 176.110 176.600 0.248 0.000 1.117 86 K CA 0.412 56.739 56.287 0.066 0.000 0.965 86 K CB 0.272 32.770 32.500 -0.003 0.000 0.983 86 K HN 0.848 nan 8.250 nan 0.000 0.531 87 N N -0.808 118.087 118.700 0.324 0.000 2.825 87 N HA 0.040 4.781 4.740 0.001 0.000 0.253 87 N C 0.318 176.002 175.510 0.291 0.000 1.426 87 N CA -0.354 52.855 53.050 0.264 0.000 0.851 87 N CB 1.749 40.333 38.487 0.161 0.000 1.470 87 N HN -0.209 nan 8.380 nan 0.000 0.517 88 E N 0.500 120.809 120.200 0.182 0.000 2.171 88 E HA -0.259 4.092 4.350 0.001 0.000 0.197 88 E C 1.605 178.222 176.600 0.028 0.000 0.997 88 E CA 2.342 58.806 56.400 0.105 0.000 0.810 88 E CB -0.033 29.697 29.700 0.049 0.000 0.738 88 E HN 0.633 nan 8.360 nan 0.000 0.467 89 S N -0.277 115.445 115.700 0.037 0.000 2.447 89 S HA -0.149 4.321 4.470 0.001 0.000 0.233 89 S C 1.378 175.959 174.600 -0.030 0.000 1.006 89 S CA 1.264 59.465 58.200 0.002 0.000 0.957 89 S CB -0.145 63.065 63.200 0.017 0.000 0.773 89 S HN 0.370 nan 8.310 nan 0.000 0.507 90 E N 1.107 121.292 120.200 -0.025 0.000 2.476 90 E HA 0.205 4.556 4.350 0.001 0.000 0.196 90 E C -0.086 176.257 176.600 -0.428 0.000 1.029 90 E CA -0.366 55.972 56.400 -0.103 0.000 0.896 90 E CB 0.081 29.806 29.700 0.042 0.000 1.012 90 E HN 0.428 nan 8.360 nan 0.000 0.475 91 N N 1.721 120.124 118.700 -0.495 0.000 2.420 91 N HA -0.017 4.724 4.740 0.001 0.000 0.262 91 N C 0.008 175.267 175.510 -0.419 0.000 1.144 91 N CA 0.566 53.132 53.050 -0.806 0.000 0.952 91 N CB 0.969 39.223 38.487 -0.388 0.000 1.081 91 N HN -0.000 nan 8.380 nan 0.000 0.480 92 T N -0.215 114.099 114.554 -0.399 0.000 3.288 92 T HA 0.205 4.556 4.350 0.001 0.000 0.293 92 T C 0.362 175.033 174.700 -0.049 0.000 1.008 92 T CA -0.509 61.496 62.100 -0.158 0.000 0.929 92 T CB -1.198 67.599 68.868 -0.118 0.000 1.152 92 T HN 0.355 nan 8.240 nan 0.000 0.517 93 c N 3.567 122.158 118.600 -0.016 0.000 2.648 93 c HA 0.493 5.064 4.570 0.001 0.000 0.415 93 c C 0.361 174.603 174.090 0.253 0.000 1.366 93 c CA -0.562 55.857 56.329 0.150 0.000 1.756 93 c CB -0.845 41.797 42.510 0.219 0.000 2.549 93 c HN 0.569 nan 8.230 nan 0.000 0.597 94 Q N 1.310 121.247 119.800 0.229 0.000 2.423 94 Q HA 0.334 4.675 4.340 0.001 0.000 0.278 94 Q C -0.797 175.299 176.000 0.160 0.000 1.097 94 Q CA -0.656 55.269 55.803 0.204 0.000 0.809 94 Q CB 1.883 30.685 28.738 0.106 0.000 1.391 94 Q HN 0.827 nan 8.270 nan 0.000 0.428 95 D N 0.050 120.460 120.400 0.016 0.000 2.443 95 D HA 0.113 4.754 4.640 0.001 0.000 0.239 95 D C -0.689 175.499 176.300 -0.188 0.000 1.136 95 D CA 0.051 53.886 54.000 -0.274 0.000 0.879 95 D CB 0.827 41.423 40.800 -0.340 0.000 1.195 95 D HN 0.103 nan 8.370 nan 0.000 0.443 96 V N 4.022 123.788 119.914 -0.247 0.000 2.432 96 V HA 0.092 4.213 4.120 0.001 0.000 0.271 96 V C 0.239 176.246 176.094 -0.145 0.000 1.046 96 V CA -0.469 61.744 62.300 -0.145 0.000 0.945 96 V CB 1.308 33.058 31.823 -0.122 0.000 0.992 96 V HN 0.606 nan 8.190 nan 0.000 0.471 97 D N 4.084 124.416 120.400 -0.112 0.000 2.453 97 D HA 0.126 4.767 4.640 0.001 0.000 0.223 97 D C 1.050 177.284 176.300 -0.111 0.000 1.183 97 D CA -0.155 53.778 54.000 -0.111 0.000 0.933 97 D CB 1.029 41.774 40.800 -0.092 0.000 1.038 97 D HN 0.590 nan 8.370 nan 0.000 0.513 98 E N 1.045 121.164 120.200 -0.135 0.000 2.204 98 E HA -0.137 4.214 4.350 0.001 0.000 0.195 98 E C 1.895 178.413 176.600 -0.136 0.000 0.990 98 E CA 1.037 57.316 56.400 -0.202 0.000 0.821 98 E CB 0.014 29.476 29.700 -0.397 0.000 0.750 98 E HN 0.556 nan 8.360 nan 0.000 0.477 99 c N -0.428 118.114 118.600 -0.095 0.000 2.476 99 c HA -0.016 4.555 4.570 0.001 0.000 0.278 99 c C 2.783 176.884 174.090 0.018 0.000 1.274 99 c CA 0.612 56.944 56.329 0.006 0.000 1.713 99 c CB -0.734 41.729 42.510 -0.078 0.000 2.039 99 c HN 0.355 nan 8.230 nan 0.000 0.484 100 S N 1.207 116.885 115.700 -0.035 0.000 2.368 100 S HA -0.139 4.332 4.470 0.001 0.000 0.224 100 S C 2.115 176.687 174.600 -0.047 0.000 1.029 100 S CA 1.661 59.840 58.200 -0.035 0.000 0.988 100 S CB -0.383 62.791 63.200 -0.043 0.000 0.838 100 S HN 0.798 nan 8.310 nan 0.000 0.462 101 S N 0.556 116.215 115.700 -0.068 0.000 2.522 101 S HA 0.182 4.653 4.470 0.001 0.000 0.227 101 S C 1.541 176.066 174.600 -0.124 0.000 0.986 101 S CA 1.095 59.243 58.200 -0.086 0.000 0.929 101 S CB -0.412 62.734 63.200 -0.089 0.000 0.769 101 S HN 0.789 nan 8.310 nan 0.000 0.529 102 G N 0.793 109.500 108.800 -0.157 0.000 2.155 102 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 102 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 102 G C 0.588 175.218 174.900 -0.450 0.000 0.983 102 G CA 0.650 45.563 45.100 -0.311 0.000 0.676 102 G HN 0.596 nan 8.290 nan 0.000 0.528 103 Q N -0.429 119.170 119.800 -0.334 0.000 2.378 103 Q HA 0.072 4.413 4.340 0.001 0.000 0.205 103 Q C 1.340 177.140 176.000 -0.333 0.000 0.954 103 Q CA 0.784 56.424 55.803 -0.272 0.000 0.901 103 Q CB 0.002 28.642 28.738 -0.162 0.000 0.981 103 Q HN 1.007 nan 8.270 nan 0.000 0.483 104 H N -1.200 117.649 119.070 -0.368 0.000 2.745 104 H HA 0.084 4.641 4.556 0.001 0.000 0.373 104 H C -0.145 175.079 175.328 -0.173 0.000 1.226 104 H CA 0.069 55.779 56.048 -0.562 0.000 1.435 104 H CB 0.453 29.665 29.762 -0.917 0.000 1.461 104 H HN -0.132 nan 8.280 nan 0.000 0.616 105 Q N 0.914 120.856 119.800 0.238 0.000 2.182 105 Q HA 0.282 4.623 4.340 0.001 0.000 0.270 105 Q C -0.600 175.558 176.000 0.264 0.000 0.861 105 Q CA -0.412 55.513 55.803 0.203 0.000 1.098 105 Q CB 0.321 29.150 28.738 0.150 0.000 1.188 105 Q HN 0.561 nan 8.270 nan 0.000 0.464 106 c N 1.283 120.117 118.600 0.390 0.000 2.703 106 c HA 0.029 4.599 4.570 0.001 0.000 0.411 106 c C 0.919 175.068 174.090 0.099 0.000 1.290 106 c CA -0.536 55.888 56.329 0.159 0.000 2.054 106 c CB -0.112 42.353 42.510 -0.075 0.000 2.732 106 c HN 0.503 nan 8.230 nan 0.000 0.650 107 D N 0.501 120.926 120.400 0.041 0.000 2.345 107 D HA 0.153 4.793 4.640 0.001 0.000 0.247 107 D C 1.218 177.500 176.300 -0.031 0.000 1.108 107 D CA 0.166 54.176 54.000 0.018 0.000 0.894 107 D CB 0.923 41.733 40.800 0.018 0.000 1.203 107 D HN 0.669 nan 8.370 nan 0.000 0.430 108 S N 1.076 116.761 115.700 -0.025 0.000 2.528 108 S HA -0.208 4.263 4.470 0.001 0.000 0.244 108 S C 1.618 176.102 174.600 -0.193 0.000 0.982 108 S CA 0.979 59.139 58.200 -0.067 0.000 0.953 108 S CB -0.518 62.669 63.200 -0.020 0.000 0.754 108 S HN 0.447 nan 8.310 nan 0.000 0.529 109 S N 0.643 116.216 115.700 -0.212 0.000 2.558 109 S HA 0.161 4.632 4.470 0.001 0.000 0.217 109 S C 0.807 175.070 174.600 -0.561 0.000 0.975 109 S CA 0.127 58.034 58.200 -0.488 0.000 0.912 109 S CB -0.466 62.682 63.200 -0.086 0.000 0.776 109 S HN 0.751 nan 8.310 nan 0.000 0.526 110 T N -1.608 112.756 114.554 -0.318 0.000 2.888 110 T HA 0.725 5.076 4.350 0.001 0.000 0.288 110 T C -0.865 173.704 174.700 -0.218 0.000 1.063 110 T CA -0.772 61.177 62.100 -0.251 0.000 1.010 110 T CB 1.504 70.295 68.868 -0.128 0.000 1.214 110 T HN 0.163 nan 8.240 nan 0.000 0.533 111 V N 0.456 120.267 119.914 -0.173 0.000 2.495 111 V HA 0.502 4.623 4.120 0.001 0.000 0.298 111 V C 0.212 176.236 176.094 -0.117 0.000 1.031 111 V CA -1.032 61.180 62.300 -0.147 0.000 0.871 111 V CB 0.777 32.533 31.823 -0.111 0.000 0.988 111 V HN 1.345 nan 8.190 nan 0.000 0.432 112 c N 7.436 125.905 118.600 -0.218 0.000 2.642 112 c HA 0.417 4.988 4.570 0.001 0.000 0.420 112 c C -0.318 173.791 174.090 0.031 0.000 1.349 112 c CA -0.183 56.014 56.329 -0.220 0.000 1.821 112 c CB -0.917 41.208 42.510 -0.642 0.000 2.637 112 c HN 0.783 nan 8.230 nan 0.000 0.605 113 F N 6.525 126.448 119.950 -0.045 0.000 2.499 113 F HA 0.390 4.918 4.527 0.001 0.000 0.333 113 F C -0.110 175.712 175.800 0.036 0.000 1.138 113 F CA -0.723 57.268 58.000 -0.015 0.000 0.945 113 F CB 0.515 39.508 39.000 -0.013 0.000 1.181 113 F HN 0.744 nan 8.300 nan 0.000 0.435 114 N N 3.144 121.567 118.700 -0.462 0.000 2.513 114 N HA 0.355 5.095 4.740 0.001 0.000 0.268 114 N C -0.488 174.711 175.510 -0.519 0.000 1.180 114 N CA 0.428 53.260 53.050 -0.363 0.000 0.948 114 N CB 0.831 39.148 38.487 -0.284 0.000 1.083 114 N HN 0.736 nan 8.380 nan 0.000 0.455 115 T N -1.035 113.370 114.554 -0.249 0.000 2.907 115 T HA 0.434 4.785 4.350 0.001 0.000 0.290 115 T C -0.599 174.002 174.700 -0.164 0.000 1.066 115 T CA -0.902 61.080 62.100 -0.196 0.000 1.012 115 T CB 0.664 69.478 68.868 -0.090 0.000 1.184 115 T HN 0.098 nan 8.240 nan 0.000 0.522 116 V N 2.193 122.032 119.914 -0.125 0.000 2.405 116 V HA 0.513 4.633 4.120 0.001 0.000 0.264 116 V C 1.577 177.563 176.094 -0.179 0.000 1.048 116 V CA 1.535 63.745 62.300 -0.150 0.000 0.966 116 V CB -0.168 31.630 31.823 -0.042 0.000 1.015 116 V HN 1.487 nan 8.190 nan 0.000 0.477 117 G N 4.099 112.625 108.800 -0.457 0.000 2.234 117 G HA2 -0.223 3.737 3.960 0.001 0.000 0.235 117 G HA3 -0.223 3.737 3.960 0.001 0.000 0.235 117 G C 0.370 175.106 174.900 -0.274 0.000 0.997 117 G CA 0.421 45.214 45.100 -0.512 0.000 0.623 117 G HN 0.960 nan 8.290 nan 0.000 0.514 118 S N -1.723 113.873 115.700 -0.173 0.000 3.070 118 S HA 0.835 5.306 4.470 0.001 0.000 0.320 118 S C -1.291 173.323 174.600 0.023 0.000 1.215 118 S CA 0.490 58.639 58.200 -0.085 0.000 0.956 118 S CB 1.041 64.165 63.200 -0.126 0.000 1.337 118 S HN 1.829 nan 8.310 nan 0.000 0.639 119 Y N -0.431 119.822 120.300 -0.078 0.000 2.779 119 Y HA 0.766 5.317 4.550 0.002 0.000 0.340 119 Y C -0.837 175.056 175.900 -0.011 0.000 1.252 119 Y CA -0.398 57.660 58.100 -0.070 0.000 1.072 119 Y CB 0.523 38.943 38.460 -0.068 0.000 1.343 119 Y HN 0.816 nan 8.280 nan 0.000 0.450 120 S N -0.217 115.590 115.700 0.179 0.000 2.705 120 S HA 0.859 5.329 4.470 0.001 0.000 0.280 120 S C -1.735 172.989 174.600 0.207 0.000 1.174 120 S CA -0.705 57.545 58.200 0.084 0.000 0.823 120 S CB 1.420 64.659 63.200 0.064 0.000 1.162 120 S HN 1.170 nan 8.310 nan 0.000 0.487 121 c N 1.015 119.675 118.600 0.100 0.000 2.396 121 c HA 0.819 5.390 4.570 0.001 0.000 0.321 121 c C -0.061 174.033 174.090 0.006 0.000 1.233 121 c CA -0.825 55.533 56.329 0.047 0.000 1.440 121 c CB 0.589 43.120 42.510 0.034 0.000 2.110 121 c HN 0.912 nan 8.230 nan 0.000 0.473 122 R N 1.172 121.654 120.500 -0.030 0.000 2.803 122 R HA 0.685 5.026 4.340 0.001 0.000 0.276 122 R C -0.492 175.757 176.300 -0.085 0.000 0.978 122 R CA -0.518 55.547 56.100 -0.059 0.000 0.939 122 R CB 0.908 31.148 30.300 -0.100 0.000 1.179 122 R HN 0.747 nan 8.270 nan 0.000 0.472 123 c N 0.770 119.334 118.600 -0.060 0.000 2.779 123 c HA 0.093 4.663 4.570 0.001 0.000 0.334 123 c C 0.925 174.955 174.090 -0.101 0.000 1.406 123 c CA -0.307 55.986 56.329 -0.060 0.000 2.281 123 c CB -0.362 42.179 42.510 0.051 0.000 2.437 123 c HN 0.731 nan 8.230 nan 0.000 0.748 124 R N 1.072 121.506 120.500 -0.110 0.000 3.463 124 R HA 0.213 4.554 4.340 0.001 0.000 0.303 124 R C -2.196 174.118 176.300 0.023 0.000 1.370 124 R CA -0.659 55.375 56.100 -0.109 0.000 1.524 124 R CB -0.163 29.961 30.300 -0.295 0.000 1.389 124 R HN 0.616 nan 8.270 nan 0.000 0.640 125 P HA 0.027 nan 4.420 nan 0.000 0.238 125 P C 0.277 177.620 177.300 0.072 0.000 1.649 125 P CA 0.384 63.502 63.100 0.029 0.000 0.960 125 P CB 0.397 32.091 31.700 -0.010 0.000 1.911 126 G N -1.349 107.541 108.800 0.151 0.000 2.512 126 G HA2 0.067 4.028 3.960 0.001 0.000 0.193 126 G HA3 0.067 4.028 3.960 0.001 0.000 0.193 126 G C -0.412 174.622 174.900 0.223 0.000 1.278 126 G CA -0.217 44.981 45.100 0.164 0.000 0.722 126 G HN 0.122 nan 8.290 nan 0.000 0.925 127 W N 1.256 122.544 121.300 -0.020 0.000 2.161 127 W HA 0.767 5.428 4.660 0.001 0.000 0.344 127 W C 0.176 176.682 176.519 -0.022 0.000 1.262 127 W CA -0.465 56.868 57.345 -0.020 0.000 1.270 127 W CB 0.832 30.281 29.460 -0.019 0.000 1.126 127 W HN -0.240 nan 8.180 nan 0.000 0.598 128 K N 1.657 122.177 120.400 0.200 0.000 2.385 128 K HA 0.518 4.839 4.320 0.001 0.000 0.248 128 K C -2.618 174.044 176.600 0.103 0.000 0.955 128 K CA -2.680 53.672 56.287 0.108 0.000 0.816 128 K CB 1.225 33.752 32.500 0.044 0.000 1.250 128 K HN -0.120 nan 8.250 nan 0.000 0.434 129 P HA 0.188 nan 4.420 nan 0.000 0.271 129 P C -0.567 176.755 177.300 0.037 0.000 1.216 129 P CA -0.200 62.936 63.100 0.060 0.000 0.771 129 P CB 0.560 32.288 31.700 0.046 0.000 0.864 130 R N 1.982 122.498 120.500 0.027 0.000 2.694 130 R HA 0.076 4.417 4.340 0.001 0.000 0.268 130 R C 0.914 177.233 176.300 0.032 0.000 1.061 130 R CA -0.218 55.856 56.100 -0.044 0.000 1.133 130 R CB 0.103 30.371 30.300 -0.054 0.000 1.020 130 R HN 0.720 nan 8.270 nan 0.000 0.475 131 H N -0.147 118.937 119.070 0.023 0.000 3.064 131 H HA 0.044 4.600 4.556 0.001 0.000 0.329 131 H C 0.895 176.233 175.328 0.017 0.000 1.020 131 H CA 0.055 56.114 56.048 0.017 0.000 1.402 131 H CB 0.400 30.169 29.762 0.012 0.000 1.379 131 H HN 0.893 nan 8.280 nan 0.000 0.594 132 G N 3.078 111.973 108.800 0.159 0.000 2.199 132 G HA2 -0.258 3.702 3.960 0.001 0.000 0.254 132 G HA3 -0.258 3.702 3.960 0.001 0.000 0.254 132 G C 0.109 175.050 174.900 0.069 0.000 0.982 132 G CA 0.268 45.415 45.100 0.078 0.000 0.632 132 G HN 0.679 nan 8.290 nan 0.000 0.529 133 I N 1.777 122.394 120.570 0.079 0.000 2.447 133 I HA 0.346 4.516 4.170 0.001 0.000 0.287 133 I C -2.259 173.884 176.117 0.043 0.000 1.023 133 I CA -2.285 59.048 61.300 0.055 0.000 1.083 133 I CB 2.157 40.192 38.000 0.059 0.000 1.245 133 I HN -0.139 nan 8.210 nan 0.000 0.434 134 P HA 0.148 nan 4.420 nan 0.000 0.274 134 P C -0.600 176.710 177.300 0.018 0.000 1.246 134 P CA -0.414 62.699 63.100 0.022 0.000 0.795 134 P CB 0.577 32.285 31.700 0.014 0.000 1.006 135 N N 1.581 120.289 118.700 0.012 0.000 2.408 135 N HA 0.057 4.797 4.740 0.001 0.000 0.260 135 N C 0.388 175.896 175.510 -0.003 0.000 1.242 135 N CA 0.071 53.123 53.050 0.005 0.000 0.959 135 N CB -0.420 38.066 38.487 -0.002 0.000 1.201 135 N HN 0.403 nan 8.380 nan 0.000 0.511 136 N N 0.044 118.739 118.700 -0.008 0.000 2.754 136 N HA -0.176 4.565 4.740 0.001 0.000 0.248 136 N C -1.448 174.062 175.510 0.000 0.000 1.093 136 N CA 0.771 53.820 53.050 -0.002 0.000 0.699 136 N CB -0.649 37.832 38.487 -0.009 0.000 1.016 136 N HN 0.527 nan 8.380 nan 0.000 0.552 137 Q N -0.581 119.215 119.800 -0.006 0.000 2.528 137 Q HA 0.336 4.676 4.340 0.001 0.000 0.289 137 Q C 0.851 176.828 176.000 -0.038 0.000 1.091 137 Q CA -0.717 55.069 55.803 -0.029 0.000 0.797 137 Q CB 0.648 29.375 28.738 -0.018 0.000 1.466 137 Q HN 0.146 nan 8.270 nan 0.000 0.436 138 K N 0.600 120.946 120.400 -0.089 0.000 2.217 138 K HA -0.101 4.220 4.320 0.001 0.000 0.202 138 K C 0.653 177.265 176.600 0.020 0.000 1.051 138 K CA 1.441 57.681 56.287 -0.078 0.000 0.952 138 K CB 0.297 32.682 32.500 -0.191 0.000 0.736 138 K HN 0.551 nan 8.250 nan 0.000 0.453 139 D N 0.016 120.421 120.400 0.008 0.000 2.368 139 D HA -0.017 4.623 4.640 0.001 0.000 0.218 139 D C -0.094 176.224 176.300 0.031 0.000 1.112 139 D CA -0.077 53.940 54.000 0.028 0.000 0.834 139 D CB -0.174 40.640 40.800 0.023 0.000 0.953 139 D HN -0.242 nan 8.370 nan 0.000 0.505 140 T N 0.662 115.230 114.554 0.024 0.000 2.934 140 T HA 0.244 4.595 4.350 0.001 0.000 0.306 140 T C 0.055 174.773 174.700 0.030 0.000 1.042 140 T CA 0.073 62.188 62.100 0.025 0.000 1.145 140 T CB 1.472 70.348 68.868 0.014 0.000 0.982 140 T HN -0.050 nan 8.240 nan 0.000 0.544 141 V N 3.319 123.258 119.914 0.041 0.000 2.623 141 V HA 0.421 4.542 4.120 0.001 0.000 0.304 141 V C -0.025 176.117 176.094 0.081 0.000 1.054 141 V CA -0.930 61.402 62.300 0.054 0.000 0.882 141 V CB 1.699 33.557 31.823 0.059 0.000 1.002 141 V HN 1.113 nan 8.190 nan 0.000 0.424 142 c N 3.193 121.873 118.600 0.133 0.000 2.710 142 c HA 0.995 5.566 4.570 0.001 0.000 0.367 142 c C -0.052 174.279 174.090 0.401 0.000 1.315 142 c CA -0.586 55.882 56.329 0.230 0.000 1.764 142 c CB 1.850 44.510 42.510 0.250 0.000 2.182 142 c HN 1.062 nan 8.230 nan 0.000 0.491 143 E N 0.000 120.402 120.200 0.337 0.000 2.725 143 E HA 0.000 4.351 4.350 0.001 0.000 0.291 143 E CA 0.000 56.428 56.400 0.047 0.000 0.976 143 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440