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 3pyn_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.381 122.950 120.570 -0.002 0.000 2.488 4 I HA 0.387 4.557 4.170 -0.000 0.000 0.299 4 I C -0.199 175.916 176.117 -0.002 0.000 0.984 4 I CA -0.413 60.886 61.300 -0.002 0.000 1.250 4 I CB 1.295 39.294 38.000 -0.002 0.000 1.389 4 I HN 0.166 nan 8.210 nan 0.000 0.488 5 R N 6.065 126.564 120.500 -0.002 0.000 2.575 5 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 5 R C -1.285 175.013 176.300 -0.003 0.000 0.983 5 R CA -0.578 55.520 56.100 -0.002 0.000 0.887 5 R CB 2.269 32.568 30.300 -0.002 0.000 1.184 5 R HN 0.746 nan 8.270 nan 0.000 0.445 6 I N 0.898 121.466 120.570 -0.003 0.000 2.465 6 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 6 I C -0.957 175.157 176.117 -0.005 0.000 1.014 6 I CA -0.973 60.324 61.300 -0.005 0.000 1.093 6 I CB 2.039 40.036 38.000 -0.005 0.000 1.267 6 I HN 0.276 nan 8.210 nan 0.000 0.431 7 K N 6.084 126.480 120.400 -0.007 0.000 2.185 7 K HA 0.536 4.856 4.320 -0.000 0.000 0.269 7 K C -1.093 175.500 176.600 -0.012 0.000 0.987 7 K CA -0.677 55.605 56.287 -0.008 0.000 0.865 7 K CB 2.353 34.846 32.500 -0.011 0.000 1.090 7 K HN 0.593 nan 8.250 nan 0.000 0.450 8 L N 4.119 125.337 121.223 -0.009 0.000 2.581 8 L HA 0.301 4.641 4.340 -0.000 0.000 0.241 8 L C 0.192 177.052 176.870 -0.016 0.000 1.265 8 L CA -0.109 54.723 54.840 -0.014 0.000 0.954 8 L CB 0.589 42.644 42.059 -0.007 0.000 1.269 8 L HN 0.311 nan 8.230 nan 0.000 0.475 9 R N 0.375 120.854 120.500 -0.035 0.000 2.679 9 R HA 0.779 5.119 4.340 -0.000 0.000 0.269 9 R C 0.399 176.638 176.300 -0.101 0.000 1.076 9 R CA -0.048 56.019 56.100 -0.055 0.000 1.160 9 R CB 0.868 31.122 30.300 -0.077 0.000 1.054 9 R HN 0.552 nan 8.270 nan 0.000 0.507 10 G N -0.009 108.707 108.800 -0.141 0.000 2.316 10 G HA2 0.197 4.157 3.960 -0.000 0.000 0.296 10 G HA3 0.197 4.157 3.960 -0.000 0.000 0.296 10 G C -0.733 174.063 174.900 -0.173 0.000 1.399 10 G CA -0.857 44.107 45.100 -0.227 0.000 0.833 10 G HN 0.452 nan 8.290 nan 0.000 0.565 11 F N -0.317 119.651 119.950 0.031 0.000 2.231 11 F HA 0.278 4.805 4.527 -0.000 0.000 0.267 11 F C 1.374 177.124 175.800 -0.083 0.000 1.108 11 F CA 0.260 58.293 58.000 0.055 0.000 1.098 11 F CB 0.196 39.222 39.000 0.043 0.000 1.088 11 F HN 0.282 nan 8.300 nan 0.000 0.541 12 D N 0.643 121.118 120.400 0.125 0.000 2.472 12 D HA -0.078 4.562 4.640 -0.000 0.000 0.248 12 D C 1.157 177.302 176.300 -0.258 0.000 1.174 12 D CA 0.294 54.259 54.000 -0.059 0.000 0.883 12 D CB 0.341 41.118 40.800 -0.039 0.000 1.149 12 D HN 0.396 nan 8.370 nan 0.000 0.488 13 H N 3.645 122.420 119.070 -0.491 0.000 2.524 13 H HA 0.011 4.567 4.556 -0.000 0.000 0.282 13 H C 0.852 176.086 175.328 -0.156 0.000 1.016 13 H CA 0.704 56.488 56.048 -0.440 0.000 1.270 13 H CB 0.267 29.823 29.762 -0.343 0.000 1.394 13 H HN 0.365 nan 8.280 nan 0.000 0.568 14 K N 0.782 120.750 120.400 -0.720 0.000 2.103 14 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 14 K C 2.373 178.843 176.600 -0.216 0.000 1.052 14 K CA 1.766 57.772 56.287 -0.468 0.000 0.945 14 K CB 0.038 32.295 32.500 -0.405 0.000 0.722 14 K HN 0.480 nan 8.250 nan 0.000 0.443 15 T N -0.425 114.026 114.554 -0.172 0.000 3.043 15 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 15 T C 1.787 176.440 174.700 -0.078 0.000 1.094 15 T CA 0.200 62.242 62.100 -0.097 0.000 1.127 15 T CB 0.042 68.870 68.868 -0.066 0.000 0.905 15 T HN -0.039 nan 8.240 nan 0.000 0.490 16 L N 1.718 122.885 121.223 -0.093 0.000 2.179 16 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 16 L C 2.121 178.974 176.870 -0.028 0.000 1.096 16 L CA 1.884 56.691 54.840 -0.055 0.000 0.779 16 L CB -0.930 41.095 42.059 -0.056 0.000 0.922 16 L HN 0.350 nan 8.230 nan 0.000 0.443 17 D N -0.544 119.834 120.400 -0.037 0.000 2.194 17 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 17 D C 2.116 178.405 176.300 -0.018 0.000 0.964 17 D CA 1.125 55.118 54.000 -0.010 0.000 0.846 17 D CB 0.432 41.231 40.800 -0.001 0.000 0.962 17 D HN 0.240 nan 8.370 nan 0.000 0.490 18 A N 0.040 122.838 122.820 -0.036 0.000 1.897 18 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 18 A C 2.312 179.884 177.584 -0.021 0.000 1.181 18 A CA 2.029 54.049 52.037 -0.029 0.000 0.620 18 A CB -0.775 18.203 19.000 -0.037 0.000 0.821 18 A HN 0.354 nan 8.150 nan 0.000 0.443 19 S N -0.334 115.352 115.700 -0.023 0.000 2.436 19 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 19 S C 1.968 176.561 174.600 -0.012 0.000 1.014 19 S CA 0.955 59.144 58.200 -0.018 0.000 0.950 19 S CB -0.306 62.881 63.200 -0.022 0.000 0.784 19 S HN 0.750 nan 8.310 nan 0.000 0.504 20 A N 1.496 124.311 122.820 -0.008 0.000 1.930 20 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 20 A C 2.282 179.866 177.584 0.000 0.000 1.176 20 A CA 1.160 53.196 52.037 -0.001 0.000 0.632 20 A CB -0.702 18.302 19.000 0.007 0.000 0.819 20 A HN 0.594 nan 8.150 nan 0.000 0.445 21 Q N -0.545 119.254 119.800 -0.001 0.000 2.172 21 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 21 Q C 2.046 178.044 176.000 -0.002 0.000 0.964 21 Q CA 1.209 57.012 55.803 0.000 0.000 0.855 21 Q CB -0.069 28.669 28.738 0.000 0.000 0.918 21 Q HN 0.415 nan 8.270 nan 0.000 0.444 22 K N 1.085 121.481 120.400 -0.005 0.000 2.026 22 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 22 K C 1.915 178.512 176.600 -0.005 0.000 1.048 22 K CA 1.188 57.471 56.287 -0.006 0.000 0.929 22 K CB -0.360 32.135 32.500 -0.008 0.000 0.713 22 K HN 0.337 nan 8.250 nan 0.000 0.439 23 I N 0.656 121.224 120.570 -0.004 0.000 2.394 23 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 23 I C 2.224 178.340 176.117 -0.002 0.000 1.136 23 I CA 0.615 61.913 61.300 -0.004 0.000 1.425 23 I CB -0.137 37.860 38.000 -0.004 0.000 1.079 23 I HN -0.133 nan 8.210 nan 0.000 0.425 24 V N 0.821 120.735 119.914 -0.001 0.000 2.427 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 24 V C 2.302 178.396 176.094 -0.000 0.000 1.051 24 V CA 1.740 64.040 62.300 0.000 0.000 1.048 24 V CB -0.588 31.236 31.823 0.002 0.000 0.666 24 V HN 0.443 nan 8.190 nan 0.000 0.456 25 E N 0.472 120.672 120.200 -0.001 0.000 2.072 25 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 25 E C 2.309 178.909 176.600 -0.001 0.000 0.982 25 E CA 1.197 57.596 56.400 -0.001 0.000 0.803 25 E CB -0.289 29.410 29.700 -0.001 0.000 0.755 25 E HN 0.582 nan 8.360 nan 0.000 0.453 26 A N 1.265 124.083 122.820 -0.002 0.000 2.014 26 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 26 A C 2.263 179.846 177.584 -0.002 0.000 1.163 26 A CA 1.438 53.474 52.037 -0.002 0.000 0.652 26 A CB -0.260 18.738 19.000 -0.003 0.000 0.808 26 A HN 0.267 nan 8.150 nan 0.000 0.449 27 A N -0.526 122.293 122.820 -0.002 0.000 1.911 27 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 27 A C 2.221 179.805 177.584 -0.001 0.000 1.189 27 A CA 0.911 52.947 52.037 -0.001 0.000 0.639 27 A CB -0.263 18.736 19.000 -0.001 0.000 0.839 27 A HN 0.453 nan 8.150 nan 0.000 0.449 28 R N -0.779 119.720 120.500 -0.001 0.000 2.093 28 R HA 0.022 4.362 4.340 -0.000 0.000 0.224 28 R C 2.215 178.515 176.300 -0.000 0.000 1.101 28 R CA 1.144 57.244 56.100 -0.000 0.000 0.979 28 R CB -0.185 30.115 30.300 0.000 0.000 0.877 28 R HN 0.430 nan 8.270 nan 0.000 0.441 29 R N 1.056 121.555 120.500 -0.001 0.000 2.323 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.198 29 R C 0.256 176.556 176.300 -0.001 0.000 0.988 29 R CA 1.198 57.297 56.100 -0.001 0.000 1.041 29 R CB 0.288 30.588 30.300 -0.001 0.000 0.926 29 R HN 0.149 nan 8.270 nan 0.000 0.476 30 S N -2.311 113.389 115.700 -0.001 0.000 3.078 30 S HA 0.371 4.841 4.470 -0.000 0.000 0.248 30 S C -0.119 174.480 174.600 -0.001 0.000 0.857 30 S CA -0.218 57.981 58.200 -0.001 0.000 1.139 30 S CB 1.169 64.368 63.200 -0.001 0.000 1.186 30 S HN 0.334 nan 8.310 nan 0.000 0.567 31 G N 0.716 109.515 108.800 -0.001 0.000 2.428 31 G HA2 0.667 4.627 3.960 -0.000 0.000 0.305 31 G HA3 0.667 4.627 3.960 -0.000 0.000 0.305 31 G C -0.107 174.792 174.900 -0.001 0.000 1.260 31 G CA -0.059 45.040 45.100 -0.001 0.000 0.853 31 G HN 0.785 nan 8.290 nan 0.000 0.480 32 A N -0.679 122.141 122.820 -0.001 0.000 2.311 32 A HA 0.592 4.912 4.320 -0.000 0.000 0.269 32 A C 0.704 178.287 177.584 -0.000 0.000 1.514 32 A CA 0.373 52.410 52.037 -0.000 0.000 0.827 32 A CB -0.487 18.513 19.000 -0.000 0.000 1.358 32 A HN 0.718 nan 8.150 nan 0.000 0.549 33 Q N -1.627 118.173 119.800 -0.000 0.000 2.354 33 Q HA 0.530 4.870 4.340 -0.000 0.000 0.244 33 Q C -1.359 174.641 176.000 0.000 0.000 0.969 33 Q CA -0.187 55.616 55.803 0.000 0.000 0.885 33 Q CB 1.341 30.079 28.738 0.000 0.000 1.241 33 Q HN 0.358 nan 8.270 nan 0.000 0.461 34 V N 1.436 121.351 119.914 0.001 0.000 2.653 34 V HA 0.131 4.251 4.120 -0.000 0.000 0.298 34 V C -0.589 175.506 176.094 0.001 0.000 1.097 34 V CA -0.913 61.387 62.300 0.001 0.000 0.908 34 V CB 1.888 33.711 31.823 0.000 0.000 1.024 34 V HN 0.920 nan 8.190 nan 0.000 0.435 35 S N 3.493 119.194 115.700 0.001 0.000 2.525 35 S HA 0.438 4.908 4.470 -0.000 0.000 0.285 35 S C 0.839 175.441 174.600 0.003 0.000 1.283 35 S CA 0.196 58.397 58.200 0.002 0.000 1.072 35 S CB 1.097 64.299 63.200 0.002 0.000 0.867 35 S HN 1.333 nan 8.310 nan 0.000 0.492 36 G N 2.891 111.694 108.800 0.004 0.000 2.744 36 G HA2 0.362 4.322 3.960 -0.000 0.000 0.257 36 G HA3 0.362 4.322 3.960 -0.000 0.000 0.257 36 G C -2.722 172.183 174.900 0.008 0.000 1.244 36 G CA -1.432 43.671 45.100 0.006 0.000 0.916 36 G HN 0.620 nan 8.290 nan 0.000 0.564 37 P HA 0.110 nan 4.420 nan 0.000 0.262 37 P C -0.363 176.946 177.300 0.015 0.000 1.199 37 P CA 0.527 63.636 63.100 0.014 0.000 0.763 37 P CB 0.298 32.009 31.700 0.018 0.000 0.790 38 I N 6.337 126.915 120.570 0.014 0.000 2.388 38 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 38 I C -1.987 174.140 176.117 0.016 0.000 1.046 38 I CA -2.629 58.678 61.300 0.012 0.000 1.187 38 I CB 1.387 39.392 38.000 0.007 0.000 1.351 38 I HN 0.100 nan 8.210 nan 0.000 0.472 39 P HA 0.184 nan 4.420 nan 0.000 0.271 39 P C -0.549 176.758 177.300 0.011 0.000 1.220 39 P CA 0.140 63.256 63.100 0.026 0.000 0.768 39 P CB 1.297 33.015 31.700 0.030 0.000 0.848 40 L N 4.936 126.164 121.223 0.008 0.000 2.335 40 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 40 L C -1.923 174.934 176.870 -0.022 0.000 1.016 40 L CA -2.579 52.257 54.840 -0.006 0.000 0.805 40 L CB 0.727 42.783 42.059 -0.004 0.000 1.311 40 L HN 0.146 nan 8.230 nan 0.000 0.456 41 P HA 0.030 nan 4.420 nan 0.000 0.264 41 P C -0.834 176.430 177.300 -0.060 0.000 1.229 41 P CA 0.033 63.107 63.100 -0.044 0.000 0.780 41 P CB 0.091 31.770 31.700 -0.035 0.000 0.808 42 T N 5.816 120.311 114.554 -0.100 0.000 2.754 42 T HA 0.055 4.405 4.350 -0.000 0.000 0.282 42 T C 0.633 175.268 174.700 -0.109 0.000 0.923 42 T CA -0.328 61.683 62.100 -0.149 0.000 1.164 42 T CB -0.269 68.411 68.868 -0.314 0.000 0.873 42 T HN 0.126 nan 8.240 nan 0.000 0.537 43 R N 3.319 123.780 120.500 -0.066 0.000 2.343 43 R HA 0.231 4.571 4.340 -0.000 0.000 0.326 43 R C -0.481 175.793 176.300 -0.043 0.000 1.055 43 R CA -0.194 55.878 56.100 -0.046 0.000 0.961 43 R CB -0.101 30.186 30.300 -0.022 0.000 0.978 43 R HN 0.326 nan 8.270 nan 0.000 0.443 44 V N 4.774 124.648 119.914 -0.067 0.000 2.459 44 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 44 V C 0.604 176.622 176.094 -0.126 0.000 1.029 44 V CA -0.923 61.331 62.300 -0.077 0.000 0.874 44 V CB 2.129 33.897 31.823 -0.090 0.000 0.985 44 V HN 0.504 nan 8.190 nan 0.000 0.438 45 R N 4.168 124.568 120.500 -0.166 0.000 2.391 45 R HA 0.359 4.699 4.340 -0.000 0.000 0.310 45 R C -0.168 175.825 176.300 -0.512 0.000 1.174 45 R CA -0.318 55.553 56.100 -0.381 0.000 1.118 45 R CB 0.432 30.496 30.300 -0.393 0.000 1.134 45 R HN 0.600 nan 8.270 nan 0.000 0.524 46 R N 2.632 122.887 120.500 -0.409 0.000 2.242 46 R HA 0.219 4.559 4.340 -0.000 0.000 0.334 46 R C -0.360 175.758 176.300 -0.304 0.000 1.071 46 R CA 0.238 56.168 56.100 -0.283 0.000 0.922 46 R CB 0.423 30.613 30.300 -0.183 0.000 1.023 46 R HN 0.290 nan 8.270 nan 0.000 0.458 47 F N 1.981 121.968 119.950 0.062 0.000 2.361 47 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 47 F C 0.900 176.751 175.800 0.085 0.000 1.117 47 F CA -0.809 57.242 58.000 0.086 0.000 1.071 47 F CB 1.783 40.864 39.000 0.135 0.000 1.188 47 F HN 0.419 nan 8.300 nan 0.000 0.464 48 T N 1.024 115.746 114.554 0.279 0.000 2.907 48 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 48 T C -0.669 174.092 174.700 0.103 0.000 1.004 48 T CA -0.729 61.490 62.100 0.197 0.000 1.063 48 T CB 2.010 71.001 68.868 0.205 0.000 0.992 48 T HN 0.466 nan 8.240 nan 0.000 0.483 49 V N 2.146 122.061 119.914 0.001 0.000 3.278 49 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 49 V C -1.429 174.626 176.094 -0.065 0.000 1.514 49 V CA -1.264 61.027 62.300 -0.015 0.000 1.051 49 V CB 2.155 33.987 31.823 0.015 0.000 1.163 49 V HN 0.984 nan 8.190 nan 0.000 0.458 50 I N 2.832 123.382 120.570 -0.032 0.000 2.720 50 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 50 I C 1.465 177.567 176.117 -0.025 0.000 1.090 50 I CA 0.200 61.483 61.300 -0.028 0.000 1.384 50 I CB 0.651 38.657 38.000 0.010 0.000 1.420 50 I HN 0.736 nan 8.210 nan 0.000 0.575 51 R N 3.150 123.628 120.500 -0.036 0.000 2.056 51 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 51 R C 1.036 177.328 176.300 -0.014 0.000 1.187 51 R CA 0.740 56.815 56.100 -0.042 0.000 0.932 51 R CB -0.720 29.530 30.300 -0.083 0.000 0.821 51 R HN 0.817 nan 8.270 nan 0.000 0.449 52 G N 1.532 110.303 108.800 -0.048 0.000 2.562 52 G HA2 0.008 3.968 3.960 -0.000 0.000 0.233 52 G HA3 0.008 3.968 3.960 -0.000 0.000 0.233 52 G C -1.845 173.144 174.900 0.149 0.000 1.266 52 G CA -0.854 44.252 45.100 0.009 0.000 0.852 52 G HN 0.155 nan 8.290 nan 0.000 0.581 53 P HA -0.010 nan 4.420 nan 0.000 0.216 53 P C 1.001 178.449 177.300 0.245 0.000 1.153 53 P CA 0.504 63.708 63.100 0.172 0.000 0.844 53 P CB 0.170 31.965 31.700 0.157 0.000 0.787 54 F N 0.827 120.847 119.950 0.118 0.000 2.444 54 F HA 0.208 4.735 4.527 0.000 0.000 0.227 54 F C 0.314 176.121 175.800 0.012 0.000 1.217 54 F CA 0.280 58.310 58.000 0.051 0.000 0.983 54 F CB -0.451 38.562 39.000 0.022 0.000 1.355 54 F HN -0.359 nan 8.300 nan 0.000 0.636 55 K N 0.629 120.994 120.400 -0.057 0.000 2.293 55 K HA 0.381 4.701 4.320 -0.000 0.000 0.267 55 K C -1.712 174.572 176.600 -0.527 0.000 1.010 55 K CA -0.105 56.026 56.287 -0.261 0.000 0.875 55 K CB 0.521 32.862 32.500 -0.265 0.000 1.106 55 K HN 0.422 nan 8.250 nan 0.000 0.450 56 H N 3.057 122.129 119.070 0.003 0.000 2.922 56 H HA 0.114 4.670 4.556 -0.000 0.000 0.219 56 H C -0.783 174.534 175.328 -0.018 0.000 1.356 56 H CA -0.579 55.471 56.048 0.004 0.000 1.424 56 H CB 0.709 30.480 29.762 0.014 0.000 2.045 56 H HN 0.499 nan 8.280 nan 0.000 0.595 57 K N 2.770 123.192 120.400 0.037 0.000 3.256 57 K HA 0.005 4.325 4.320 -0.000 0.000 0.285 57 K C 0.088 176.697 176.600 0.013 0.000 1.086 57 K CA 0.638 56.932 56.287 0.011 0.000 1.125 57 K CB -0.544 31.949 32.500 -0.013 0.000 1.292 57 K HN 0.689 nan 8.250 nan 0.000 0.312 58 D N -3.319 117.097 120.400 0.026 0.000 2.804 58 D HA -0.072 4.568 4.640 -0.000 0.000 0.309 58 D C -0.104 176.187 176.300 -0.014 0.000 1.311 58 D CA 0.105 54.106 54.000 0.002 0.000 0.765 58 D CB -0.042 40.766 40.800 0.014 0.000 1.293 58 D HN -0.062 nan 8.370 nan 0.000 0.434 59 S N -1.762 113.913 115.700 -0.041 0.000 3.225 59 S HA -0.375 4.095 4.470 -0.000 0.000 0.308 59 S C 0.538 175.075 174.600 -0.105 0.000 1.270 59 S CA 1.461 59.622 58.200 -0.065 0.000 1.011 59 S CB -2.232 60.937 63.200 -0.051 0.000 1.138 59 S HN 1.047 nan 8.310 nan 0.000 0.661 60 R N 0.506 120.932 120.500 -0.123 0.000 2.811 60 R HA 0.566 4.906 4.340 -0.000 0.000 0.265 60 R C 0.008 176.136 176.300 -0.286 0.000 1.026 60 R CA -0.072 55.928 56.100 -0.166 0.000 1.142 60 R CB 0.237 30.448 30.300 -0.148 0.000 1.027 60 R HN 0.426 nan 8.270 nan 0.000 0.465 61 E N 0.521 120.544 120.200 -0.295 0.000 2.227 61 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 61 E C -1.365 174.954 176.600 -0.468 0.000 0.907 61 E CA -0.769 55.397 56.400 -0.390 0.000 0.786 61 E CB 1.247 30.770 29.700 -0.296 0.000 1.191 61 E HN 0.779 nan 8.360 nan 0.000 0.411 62 H N 1.058 119.835 119.070 -0.488 0.000 2.930 62 H HA 0.561 5.117 4.556 -0.000 0.000 0.371 62 H C -0.999 174.000 175.328 -0.548 0.000 1.169 62 H CA -1.036 54.719 56.048 -0.489 0.000 1.157 62 H CB 0.816 30.473 29.762 -0.175 0.000 1.789 62 H HN 0.262 nan 8.280 nan 0.000 0.547 63 F N 0.224 120.290 119.950 0.194 0.000 2.697 63 F HA 0.433 4.960 4.527 -0.000 0.000 0.386 63 F C -0.096 175.723 175.800 0.031 0.000 1.154 63 F CA -0.990 57.069 58.000 0.098 0.000 1.108 63 F CB 1.527 40.593 39.000 0.110 0.000 1.429 63 F HN 0.751 nan 8.300 nan 0.000 0.509 64 E N 0.155 120.491 120.200 0.227 0.000 2.354 64 E HA 0.480 4.830 4.350 -0.000 0.000 0.283 64 E C -2.101 174.519 176.600 0.034 0.000 0.938 64 E CA -0.926 55.505 56.400 0.052 0.000 0.777 64 E CB 2.094 31.785 29.700 -0.016 0.000 1.222 64 E HN 0.465 nan 8.360 nan 0.000 0.423 65 L N 3.117 124.330 121.223 -0.016 0.000 2.288 65 L HA 0.331 4.671 4.340 -0.000 0.000 0.283 65 L C -0.456 176.441 176.870 0.046 0.000 1.072 65 L CA -0.440 54.392 54.840 -0.012 0.000 0.862 65 L CB 0.302 42.372 42.059 0.018 0.000 1.245 65 L HN 0.479 nan 8.230 nan 0.000 0.432 66 R N 3.310 123.861 120.500 0.085 0.000 2.357 66 R HA 0.178 4.518 4.340 -0.000 0.000 0.330 66 R C -0.437 176.106 176.300 0.404 0.000 1.102 66 R CA 0.003 56.206 56.100 0.171 0.000 0.974 66 R CB -0.356 30.100 30.300 0.260 0.000 1.002 66 R HN 0.491 nan 8.270 nan 0.000 0.463 67 T N 4.550 119.264 114.554 0.266 0.000 2.929 67 T HA 0.196 4.546 4.350 -0.000 0.000 0.331 67 T C -0.099 174.683 174.700 0.137 0.000 1.120 67 T CA -0.613 61.657 62.100 0.284 0.000 0.973 67 T CB 0.162 69.138 68.868 0.180 0.000 1.036 67 T HN 0.413 nan 8.240 nan 0.000 0.502 68 H N 2.206 121.319 119.070 0.072 0.000 2.660 68 H HA 0.492 5.048 4.556 -0.000 0.000 0.374 68 H C 0.515 175.845 175.328 0.004 0.000 1.291 68 H CA -0.174 55.898 56.048 0.041 0.000 1.437 68 H CB 0.525 30.328 29.762 0.069 0.000 1.509 68 H HN 0.357 nan 8.280 nan 0.000 0.614 69 N N 0.714 119.487 118.700 0.123 0.000 2.369 69 N HA 0.348 5.088 4.740 -0.000 0.000 0.287 69 N C -1.076 174.468 175.510 0.058 0.000 1.067 69 N CA -0.707 52.377 53.050 0.057 0.000 0.888 69 N CB 2.293 40.791 38.487 0.018 0.000 1.616 69 N HN 0.446 nan 8.380 nan 0.000 0.482 70 R N 1.015 121.538 120.500 0.039 0.000 2.604 70 R HA 0.519 4.859 4.340 -0.000 0.000 0.281 70 R C -1.317 174.992 176.300 0.016 0.000 1.020 70 R CA -0.892 55.228 56.100 0.032 0.000 0.899 70 R CB 2.454 32.778 30.300 0.039 0.000 1.205 70 R HN 0.323 nan 8.270 nan 0.000 0.450 71 L N 2.587 123.817 121.223 0.013 0.000 2.365 71 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 71 L C -1.345 175.529 176.870 0.006 0.000 1.000 71 L CA -0.682 54.162 54.840 0.006 0.000 0.819 71 L CB 2.309 44.371 42.059 0.004 0.000 1.284 71 L HN 0.384 nan 8.230 nan 0.000 0.418 72 V N 3.217 123.133 119.914 0.003 0.000 2.668 72 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 72 V C -1.483 174.612 176.094 0.001 0.000 1.071 72 V CA -0.707 61.594 62.300 0.002 0.000 0.894 72 V CB 2.069 33.893 31.823 0.002 0.000 1.008 72 V HN 0.696 nan 8.190 nan 0.000 0.425 73 D N 5.139 125.540 120.400 0.001 0.000 2.344 73 D HA 0.547 5.187 4.640 -0.000 0.000 0.239 73 D C -0.234 176.065 176.300 -0.000 0.000 1.064 73 D CA -0.250 53.750 54.000 -0.000 0.000 0.829 73 D CB 1.704 42.504 40.800 0.000 0.000 1.129 73 D HN 0.499 nan 8.370 nan 0.000 0.506 74 I N 1.237 121.807 120.570 -0.001 0.000 2.377 74 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 74 I C 0.754 176.870 176.117 -0.001 0.000 0.987 74 I CA -0.695 60.605 61.300 -0.001 0.000 1.185 74 I CB 1.002 39.001 38.000 -0.001 0.000 1.341 74 I HN 0.405 nan 8.210 nan 0.000 0.455 75 I N 3.990 124.559 120.570 -0.001 0.000 2.803 75 I HA 0.197 4.367 4.170 -0.000 0.000 0.227 75 I C 0.437 176.554 176.117 -0.001 0.000 1.053 75 I CA 0.080 61.379 61.300 -0.001 0.000 1.413 75 I CB -0.643 37.357 38.000 -0.001 0.000 1.247 75 I HN 0.462 nan 8.210 nan 0.000 0.423 76 N N 3.040 121.740 118.700 -0.001 0.000 2.434 76 N HA 0.166 4.906 4.740 -0.000 0.000 0.268 76 N C -2.466 173.044 175.510 -0.001 0.000 1.256 76 N CA -0.865 52.184 53.050 -0.001 0.000 0.914 76 N CB -0.103 38.383 38.487 -0.001 0.000 1.088 76 N HN 0.278 nan 8.380 nan 0.000 0.478 77 P HA -0.004 nan 4.420 nan 0.000 0.258 77 P C -0.884 176.416 177.300 -0.001 0.000 1.563 77 P CA 0.052 63.151 63.100 -0.001 0.000 1.241 77 P CB -0.132 31.568 31.700 -0.001 0.000 1.811 78 N N 3.072 121.771 118.700 -0.001 0.000 2.520 78 N HA 0.091 4.831 4.740 -0.000 0.000 0.273 78 N C 1.303 176.813 175.510 -0.001 0.000 1.155 78 N CA -0.344 52.705 53.050 -0.001 0.000 0.967 78 N CB 1.065 39.552 38.487 -0.001 0.000 1.092 78 N HN 0.136 nan 8.380 nan 0.000 0.457 79 R N 1.663 122.163 120.500 -0.001 0.000 2.193 79 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 79 R C 1.660 177.959 176.300 -0.002 0.000 1.055 79 R CA 0.765 56.864 56.100 -0.002 0.000 0.995 79 R CB -0.170 30.129 30.300 -0.001 0.000 0.893 79 R HN 0.516 nan 8.270 nan 0.000 0.459 80 K N 0.786 121.185 120.400 -0.002 0.000 2.103 80 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 80 K C 1.814 178.413 176.600 -0.002 0.000 1.052 80 K CA 1.863 58.149 56.287 -0.002 0.000 0.945 80 K CB -0.328 32.171 32.500 -0.001 0.000 0.722 80 K HN 0.211 nan 8.250 nan 0.000 0.443 81 T N -0.940 113.613 114.554 -0.002 0.000 2.904 81 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 81 T C 1.810 176.508 174.700 -0.002 0.000 1.059 81 T CA 0.837 62.936 62.100 -0.002 0.000 1.137 81 T CB -0.220 68.647 68.868 -0.002 0.000 0.879 81 T HN 0.023 nan 8.240 nan 0.000 0.467 82 I N 1.938 122.507 120.570 -0.002 0.000 2.252 82 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 82 I C 2.616 178.731 176.117 -0.003 0.000 1.102 82 I CA 1.427 62.725 61.300 -0.003 0.000 1.385 82 I CB -1.116 36.883 38.000 -0.002 0.000 1.064 82 I HN 0.482 nan 8.210 nan 0.000 0.414 83 E N 0.548 120.746 120.200 -0.003 0.000 2.152 83 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 83 E C 2.145 178.743 176.600 -0.003 0.000 0.983 83 E CA 0.790 57.188 56.400 -0.003 0.000 0.818 83 E CB 0.173 29.872 29.700 -0.002 0.000 0.758 83 E HN 0.315 nan 8.360 nan 0.000 0.467 84 Q N 0.618 120.416 119.800 -0.003 0.000 2.050 84 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 84 Q C 2.044 178.041 176.000 -0.004 0.000 0.980 84 Q CA 1.497 57.298 55.803 -0.003 0.000 0.840 84 Q CB -0.094 28.642 28.738 -0.003 0.000 0.898 84 Q HN 0.362 nan 8.270 nan 0.000 0.424 85 L N -0.783 120.437 121.223 -0.004 0.000 2.313 85 L HA -0.012 4.327 4.340 -0.000 0.000 0.214 85 L C 2.099 178.966 176.870 -0.005 0.000 1.119 85 L CA 0.352 55.189 54.840 -0.005 0.000 0.809 85 L CB -0.204 41.853 42.059 -0.005 0.000 0.933 85 L HN 0.309 nan 8.230 nan 0.000 0.449 86 M N -0.442 119.155 119.600 -0.004 0.000 2.349 86 M HA -0.099 4.381 4.480 -0.000 0.000 0.266 86 M C 2.107 178.404 176.300 -0.004 0.000 1.076 86 M CA 1.832 57.129 55.300 -0.004 0.000 1.126 86 M CB -0.241 32.357 32.600 -0.004 0.000 1.392 86 M HN 0.371 nan 8.290 nan 0.000 0.440 87 T N -3.064 111.488 114.554 -0.004 0.000 3.111 87 T HA 0.162 4.512 4.350 -0.000 0.000 0.236 87 T C 0.579 175.276 174.700 -0.004 0.000 0.984 87 T CA -0.242 61.856 62.100 -0.004 0.000 1.195 87 T CB -0.541 68.325 68.868 -0.003 0.000 0.929 87 T HN 0.153 nan 8.240 nan 0.000 0.431 88 L N 4.493 125.713 121.223 -0.004 0.000 2.384 88 L HA 0.357 4.697 4.340 -0.000 0.000 0.258 88 L C -0.967 175.900 176.870 -0.006 0.000 1.266 88 L CA -0.282 54.556 54.840 -0.005 0.000 1.162 88 L CB -0.948 41.109 42.059 -0.004 0.000 1.375 88 L HN 0.462 nan 8.230 nan 0.000 0.420 89 D N 2.948 123.345 120.400 -0.006 0.000 2.732 89 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 89 D C -0.904 175.391 176.300 -0.008 0.000 1.152 89 D CA -0.624 53.371 54.000 -0.008 0.000 0.854 89 D CB 2.130 42.925 40.800 -0.008 0.000 1.590 89 D HN 0.211 nan 8.370 nan 0.000 0.468 90 L N 1.861 123.078 121.223 -0.010 0.000 2.725 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 90 L C -2.597 174.265 176.870 -0.013 0.000 1.422 90 L CA -0.885 53.949 54.840 -0.011 0.000 0.770 90 L CB 0.368 42.420 42.059 -0.011 0.000 1.081 90 L HN 0.289 nan 8.230 nan 0.000 0.527 91 P HA 0.615 nan 4.420 nan 0.000 0.293 91 P C 0.175 177.467 177.300 -0.014 0.000 1.298 91 P CA -0.138 62.952 63.100 -0.016 0.000 0.757 91 P CB 1.046 32.736 31.700 -0.016 0.000 1.262 92 T N -3.672 110.874 114.554 -0.014 0.000 3.564 92 T HA 0.155 4.505 4.350 -0.000 0.000 0.141 92 T C 0.935 175.633 174.700 -0.003 0.000 0.627 92 T CA 0.468 62.564 62.100 -0.007 0.000 0.808 92 T CB -1.052 67.813 68.868 -0.005 0.000 0.815 92 T HN 0.371 nan 8.240 nan 0.000 0.254 93 G N 1.527 110.328 108.800 0.000 0.000 3.609 93 G HA2 0.489 4.449 3.960 -0.000 0.000 0.280 93 G HA3 0.489 4.449 3.960 -0.000 0.000 0.280 93 G C -0.207 174.666 174.900 -0.044 0.000 1.155 93 G CA 0.205 45.309 45.100 0.007 0.000 0.876 93 G HN 0.569 nan 8.290 nan 0.000 0.535 94 V N 1.099 120.984 119.914 -0.048 0.000 2.257 94 V HA 0.216 4.336 4.120 -0.000 0.000 0.269 94 V C -0.290 175.766 176.094 -0.064 0.000 1.040 94 V CA -0.983 61.276 62.300 -0.067 0.000 0.813 94 V CB 1.075 32.870 31.823 -0.047 0.000 1.065 94 V HN 0.323 nan 8.190 nan 0.000 0.457 95 E N 5.989 126.136 120.200 -0.089 0.000 2.029 95 E HA 0.198 4.548 4.350 -0.000 0.000 0.276 95 E C -0.032 176.534 176.600 -0.056 0.000 1.163 95 E CA -0.318 56.041 56.400 -0.070 0.000 0.909 95 E CB 0.167 29.816 29.700 -0.085 0.000 1.046 95 E HN 0.620 nan 8.360 nan 0.000 0.406 96 I N 0.981 121.527 120.570 -0.039 0.000 2.577 96 I HA 0.585 4.755 4.170 -0.000 0.000 0.300 96 I C -0.458 175.645 176.117 -0.024 0.000 0.990 96 I CA -0.551 60.731 61.300 -0.029 0.000 1.283 96 I CB 1.440 39.427 38.000 -0.022 0.000 1.411 96 I HN 0.329 nan 8.210 nan 0.000 0.515 97 E N 6.175 126.363 120.200 -0.020 0.000 2.274 97 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 97 E C -1.060 175.533 176.600 -0.011 0.000 0.891 97 E CA -0.400 55.991 56.400 -0.015 0.000 0.784 97 E CB 2.873 32.564 29.700 -0.016 0.000 1.225 97 E HN 0.636 nan 8.360 nan 0.000 0.412 98 I N 2.232 122.797 120.570 -0.009 0.000 2.569 98 I HA 0.479 4.649 4.170 -0.000 0.000 0.296 98 I C -0.080 176.033 176.117 -0.006 0.000 1.028 98 I CA -0.853 60.443 61.300 -0.007 0.000 1.082 98 I CB 1.512 39.508 38.000 -0.007 0.000 1.264 98 I HN 0.029 nan 8.210 nan 0.000 0.429 99 K N 2.564 122.961 120.400 -0.005 0.000 2.509 99 K HA 0.480 4.800 4.320 -0.000 0.000 0.266 99 K C -0.434 176.164 176.600 -0.003 0.000 0.987 99 K CA -0.667 55.618 56.287 -0.004 0.000 0.868 99 K CB 2.115 34.613 32.500 -0.004 0.000 1.421 99 K HN 0.788 nan 8.250 nan 0.000 0.444 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658