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 1tnr_1_R DATA FIRST_RESID 15 DATA SEQUENCE cPQGKYIHPQ NNSIccTKcH KGTYLYNDcP GPGQDTDcRE cESGSFTASE DATA SEQUENCE NHLRHcLScS KcRKEMGQVE ISScTVDRDT VcGcRKNQYR HYWSENLFQc DATA SEQUENCE FNcSLcLNGT VHLScQEKQN TVcTcHAGFF LRENEcVSC 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 15 c HA 0.000 nan 4.570 nan 0.000 0.325 15 c C 0.000 174.095 174.090 0.009 0.000 1.270 15 c CA 0.000 56.331 56.329 0.004 0.000 1.963 15 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 16 P HA 0.207 nan 4.420 nan 0.000 0.258 16 P C -0.621 176.693 177.300 0.024 0.000 1.187 16 P CA 0.754 63.860 63.100 0.010 0.000 0.767 16 P CB 0.318 32.019 31.700 0.002 0.000 0.770 17 Q N 2.262 122.081 119.800 0.031 0.000 2.244 17 Q HA 0.239 4.579 4.340 -0.000 0.000 0.276 17 Q C 1.322 177.352 176.000 0.049 0.000 1.122 17 Q CA 1.418 57.248 55.803 0.045 0.000 0.920 17 Q CB 0.285 29.048 28.738 0.041 0.000 1.186 17 Q HN 0.893 nan 8.270 nan 0.000 0.393 18 G N 2.813 111.653 108.800 0.068 0.000 2.273 18 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.162 18 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.162 18 G C 0.042 174.992 174.900 0.083 0.000 1.006 18 G CA -0.419 44.726 45.100 0.075 0.000 0.704 18 G HN 0.436 nan 8.290 nan 0.000 0.487 19 K N -0.630 119.812 120.400 0.070 0.000 2.480 19 K HA 0.702 5.022 4.320 -0.000 0.000 0.258 19 K C -1.066 175.567 176.600 0.056 0.000 0.990 19 K CA -1.086 55.220 56.287 0.031 0.000 0.857 19 K CB 2.300 34.773 32.500 -0.045 0.000 1.384 19 K HN 0.400 nan 8.250 nan 0.000 0.446 20 Y N -1.651 118.567 120.300 -0.137 0.000 2.581 20 Y HA 0.565 5.115 4.550 -0.000 0.000 0.345 20 Y C -0.717 175.095 175.900 -0.147 0.000 1.036 20 Y CA -1.370 56.610 58.100 -0.201 0.000 1.042 20 Y CB 0.707 38.832 38.460 -0.560 0.000 1.289 20 Y HN 0.533 nan 8.280 nan 0.000 0.471 21 I N 3.604 124.143 120.570 -0.052 0.000 2.588 21 I HA 0.051 4.221 4.170 -0.000 0.000 0.283 21 I C 0.127 176.225 176.117 -0.031 0.000 1.119 21 I CA -0.169 61.094 61.300 -0.063 0.000 1.419 21 I CB 0.344 38.364 38.000 0.034 0.000 1.394 21 I HN 0.784 nan 8.210 nan 0.000 0.562 22 H N 9.381 128.355 119.070 -0.160 0.000 2.848 22 H HA 0.149 4.705 4.556 -0.000 0.000 0.317 22 H C -1.942 173.398 175.328 0.020 0.000 1.046 22 H CA -1.700 54.302 56.048 -0.077 0.000 1.470 22 H CB 1.355 31.055 29.762 -0.103 0.000 1.483 22 H HN 0.454 nan 8.280 nan 0.000 0.548 23 P HA -0.194 nan 4.420 nan 0.000 0.213 23 P C 0.476 177.903 177.300 0.213 0.000 1.176 23 P CA 1.723 64.942 63.100 0.199 0.000 0.919 23 P CB 0.307 32.083 31.700 0.126 0.000 0.791 24 Q N -1.476 118.503 119.800 0.298 0.000 2.253 24 Q HA 0.178 4.518 4.340 -0.000 0.000 0.210 24 Q C -0.240 175.749 176.000 -0.017 0.000 0.907 24 Q CA 0.263 56.131 55.803 0.108 0.000 0.948 24 Q CB -0.565 28.222 28.738 0.082 0.000 1.033 24 Q HN 0.129 nan 8.270 nan 0.000 0.471 25 N N 0.385 119.075 118.700 -0.017 0.000 3.547 25 N HA -0.000 4.740 4.740 -0.000 0.000 0.203 25 N C -1.644 173.840 175.510 -0.043 0.000 1.410 25 N CA -0.325 52.668 53.050 -0.094 0.000 0.811 25 N CB 0.147 38.493 38.487 -0.235 0.000 1.665 25 N HN 0.188 nan 8.380 nan 0.000 0.686 26 N N 1.200 119.894 118.700 -0.011 0.000 2.329 26 N HA 0.073 4.813 4.740 -0.000 0.000 0.237 26 N C 0.317 175.812 175.510 -0.024 0.000 1.258 26 N CA 1.707 54.756 53.050 -0.002 0.000 0.866 26 N CB 0.374 38.861 38.487 0.001 0.000 1.102 26 N HN 0.457 nan 8.380 nan 0.000 0.440 27 S N -0.160 115.526 115.700 -0.022 0.000 2.765 27 S HA -0.150 4.320 4.470 -0.000 0.000 0.266 27 S C -0.094 174.478 174.600 -0.047 0.000 1.302 27 S CA 0.647 58.827 58.200 -0.033 0.000 1.274 27 S CB -1.501 61.681 63.200 -0.031 0.000 1.559 27 S HN 0.598 nan 8.310 nan 0.000 0.658 28 I N 1.623 122.162 120.570 -0.052 0.000 2.578 28 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 28 I C 0.262 176.324 176.117 -0.091 0.000 1.156 28 I CA -0.440 60.823 61.300 -0.061 0.000 1.165 28 I CB 0.475 38.428 38.000 -0.078 0.000 1.567 28 I HN 0.222 nan 8.210 nan 0.000 0.546 29 c N 3.356 121.886 118.600 -0.118 0.000 2.669 29 c HA 0.081 4.651 4.570 -0.000 0.000 0.380 29 c C 1.396 175.331 174.090 -0.260 0.000 1.145 29 c CA -0.440 55.771 56.329 -0.197 0.000 1.349 29 c CB -1.707 40.730 42.510 -0.121 0.000 1.941 29 c HN 0.667 nan 8.230 nan 0.000 0.559 30 c N 3.214 121.532 118.600 -0.470 0.000 2.689 30 c HA 0.231 4.801 4.570 -0.000 0.000 0.409 30 c C 1.252 175.161 174.090 -0.302 0.000 1.293 30 c CA 0.005 56.077 56.329 -0.427 0.000 2.136 30 c CB -0.053 42.100 42.510 -0.596 0.000 2.719 30 c HN 0.788 nan 8.230 nan 0.000 0.644 31 T N 3.303 117.804 114.554 -0.088 0.000 2.901 31 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 31 T C 0.186 174.983 174.700 0.162 0.000 1.012 31 T CA -0.060 62.057 62.100 0.029 0.000 1.135 31 T CB 0.259 69.152 68.868 0.042 0.000 0.936 31 T HN 0.533 nan 8.240 nan 0.000 0.539 32 K N 1.083 121.609 120.400 0.211 0.000 2.180 32 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 32 K C -0.143 176.540 176.600 0.138 0.000 1.014 32 K CA -0.631 55.800 56.287 0.240 0.000 0.913 32 K CB 0.446 33.064 32.500 0.196 0.000 1.008 32 K HN 0.605 nan 8.250 nan 0.000 0.490 33 c N 2.525 121.171 118.600 0.076 0.000 2.463 33 c HA 0.230 4.800 4.570 -0.000 0.000 0.380 33 c C 0.539 174.633 174.090 0.007 0.000 1.264 33 c CA -0.802 55.513 56.329 -0.023 0.000 2.161 33 c CB -0.578 41.892 42.510 -0.067 0.000 2.515 33 c HN 0.815 nan 8.230 nan 0.000 0.565 34 H N 0.552 119.657 119.070 0.059 0.000 2.499 34 H HA 0.397 4.953 4.556 -0.000 0.000 0.352 34 H C -0.375 174.992 175.328 0.066 0.000 1.237 34 H CA -0.647 55.437 56.048 0.059 0.000 1.343 34 H CB 0.365 30.158 29.762 0.050 0.000 1.578 34 H HN 0.565 nan 8.280 nan 0.000 0.577 35 K N -0.317 120.240 120.400 0.262 0.000 2.600 35 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 35 K C 1.074 177.794 176.600 0.199 0.000 0.971 35 K CA 1.301 57.711 56.287 0.204 0.000 1.053 35 K CB -0.103 32.514 32.500 0.194 0.000 0.856 35 K HN 0.962 nan 8.250 nan 0.000 0.495 36 G N 0.756 109.650 108.800 0.156 0.000 2.225 36 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 36 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 36 G C 0.234 175.196 174.900 0.104 0.000 0.988 36 G CA 0.552 45.737 45.100 0.141 0.000 0.625 36 G HN 0.935 nan 8.290 nan 0.000 0.527 37 T N -1.714 112.868 114.554 0.047 0.000 2.888 37 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 37 T C -0.556 174.213 174.700 0.114 0.000 1.063 37 T CA -0.172 61.949 62.100 0.034 0.000 1.010 37 T CB 2.555 71.334 68.868 -0.150 0.000 1.214 37 T HN 1.614 nan 8.240 nan 0.000 0.533 38 Y N 0.002 120.285 120.300 -0.029 0.000 2.553 38 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 38 Y C -0.968 174.931 175.900 -0.001 0.000 1.019 38 Y CA -2.113 55.971 58.100 -0.026 0.000 1.032 38 Y CB 0.885 39.335 38.460 -0.017 0.000 1.284 38 Y HN 0.715 nan 8.280 nan 0.000 0.466 39 L N 4.162 125.400 121.223 0.024 0.000 2.638 39 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 39 L C 0.126 176.962 176.870 -0.056 0.000 1.147 39 L CA 0.550 55.367 54.840 -0.038 0.000 0.941 39 L CB -0.427 41.619 42.059 -0.022 0.000 1.251 39 L HN 0.895 nan 8.230 nan 0.000 0.479 40 Y N 4.821 124.955 120.300 -0.277 0.000 2.301 40 Y HA 0.245 4.795 4.550 -0.000 0.000 0.295 40 Y C 0.559 176.413 175.900 -0.077 0.000 1.119 40 Y CA 0.451 58.427 58.100 -0.207 0.000 1.162 40 Y CB 0.408 38.688 38.460 -0.299 0.000 1.046 40 Y HN 0.758 nan 8.280 nan 0.000 0.538 41 N N 0.238 119.008 118.700 0.117 0.000 2.308 41 N HA 0.124 4.864 4.740 -0.000 0.000 0.283 41 N C -2.092 173.450 175.510 0.053 0.000 1.105 41 N CA -0.777 52.316 53.050 0.073 0.000 0.840 41 N CB 1.367 39.963 38.487 0.183 0.000 1.633 41 N HN -0.001 nan 8.380 nan 0.000 0.476 42 D N 1.053 121.458 120.400 0.009 0.000 2.414 42 D HA 0.043 4.683 4.640 -0.000 0.000 0.242 42 D C 0.576 176.886 176.300 0.017 0.000 1.129 42 D CA 0.086 54.071 54.000 -0.025 0.000 0.885 42 D CB 0.627 41.237 40.800 -0.317 0.000 1.198 42 D HN 0.555 nan 8.370 nan 0.000 0.437 43 c N 2.977 121.589 118.600 0.019 0.000 2.596 43 c HA 0.077 4.647 4.570 -0.000 0.000 0.414 43 c C -0.433 173.718 174.090 0.103 0.000 1.396 43 c CA -1.246 55.108 56.329 0.042 0.000 1.698 43 c CB 0.473 42.986 42.510 0.005 0.000 2.572 43 c HN 0.523 nan 8.230 nan 0.000 0.604 44 P HA 0.063 nan 4.420 nan 0.000 0.214 44 P C 0.714 178.042 177.300 0.046 0.000 1.163 44 P CA 2.418 65.564 63.100 0.077 0.000 0.889 44 P CB 0.006 31.732 31.700 0.043 0.000 0.790 45 G N -1.640 107.173 108.800 0.021 0.000 2.684 45 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 45 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 45 G C -3.318 171.574 174.900 -0.013 0.000 1.425 45 G CA -1.371 43.723 45.100 -0.010 0.000 0.822 45 G HN -0.180 nan 8.290 nan 0.000 0.482 46 P HA 0.247 nan 4.420 nan 0.000 0.264 46 P C 1.058 178.346 177.300 -0.021 0.000 1.183 46 P CA 1.925 65.007 63.100 -0.030 0.000 0.763 46 P CB 0.920 32.599 31.700 -0.033 0.000 0.807 47 G N 1.307 110.094 108.800 -0.021 0.000 2.179 47 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 47 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 47 G C 0.044 174.939 174.900 -0.008 0.000 0.977 47 G CA -0.227 44.865 45.100 -0.013 0.000 0.641 47 G HN 0.584 nan 8.290 nan 0.000 0.533 48 Q N 0.877 120.673 119.800 -0.007 0.000 2.245 48 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 48 Q C -0.663 175.338 176.000 0.003 0.000 0.942 48 Q CA -0.942 54.861 55.803 0.000 0.000 0.896 48 Q CB 1.149 29.890 28.738 0.005 0.000 1.272 48 Q HN 0.337 nan 8.270 nan 0.000 0.442 49 D N 1.972 122.376 120.400 0.006 0.000 2.472 49 D HA -0.000 4.640 4.640 -0.000 0.000 0.237 49 D C -0.297 176.011 176.300 0.014 0.000 1.141 49 D CA 0.669 54.675 54.000 0.010 0.000 0.875 49 D CB 0.673 41.477 40.800 0.007 0.000 1.192 49 D HN 0.326 nan 8.370 nan 0.000 0.450 50 T N 1.348 115.915 114.554 0.021 0.000 2.889 50 T HA 0.050 4.400 4.350 -0.000 0.000 0.291 50 T C 0.214 174.924 174.700 0.017 0.000 0.995 50 T CA -0.504 61.617 62.100 0.035 0.000 1.092 50 T CB 0.949 69.862 68.868 0.075 0.000 0.954 50 T HN 0.185 nan 8.240 nan 0.000 0.506 51 D N 2.353 122.767 120.400 0.022 0.000 2.422 51 D HA 0.220 4.860 4.640 -0.000 0.000 0.227 51 D C -0.535 175.738 176.300 -0.045 0.000 1.190 51 D CA -0.424 53.572 54.000 -0.006 0.000 0.905 51 D CB -0.326 40.501 40.800 0.044 0.000 1.034 51 D HN 0.419 nan 8.370 nan 0.000 0.507 52 c N 4.139 122.676 118.600 -0.106 0.000 2.391 52 c HA 0.652 5.222 4.570 -0.000 0.000 0.339 52 c C 0.469 174.402 174.090 -0.262 0.000 1.205 52 c CA -0.942 55.271 56.329 -0.194 0.000 1.937 52 c CB 1.070 43.474 42.510 -0.177 0.000 2.341 52 c HN 0.479 nan 8.230 nan 0.000 0.516 53 R N 0.770 121.007 120.500 -0.437 0.000 2.795 53 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 53 R C -0.739 175.495 176.300 -0.110 0.000 0.981 53 R CA -0.671 55.237 56.100 -0.321 0.000 0.917 53 R CB 1.706 31.783 30.300 -0.372 0.000 1.202 53 R HN 0.751 nan 8.270 nan 0.000 0.469 54 E N 1.312 121.523 120.200 0.019 0.000 2.376 54 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 54 E C -0.462 176.271 176.600 0.221 0.000 1.009 54 E CA -0.245 56.218 56.400 0.105 0.000 0.902 54 E CB 0.662 30.404 29.700 0.070 0.000 0.972 54 E HN 0.431 nan 8.360 nan 0.000 0.439 55 c N 5.153 123.885 118.600 0.221 0.000 2.642 55 c HA 0.018 4.588 4.570 -0.000 0.000 0.420 55 c C 0.750 174.909 174.090 0.116 0.000 1.349 55 c CA -0.524 55.910 56.329 0.175 0.000 1.821 55 c CB -0.538 42.039 42.510 0.112 0.000 2.637 55 c HN 0.663 nan 8.230 nan 0.000 0.605 56 E N 1.777 122.024 120.200 0.078 0.000 2.410 56 E HA 0.118 4.468 4.350 -0.000 0.000 0.255 56 E C 0.241 176.870 176.600 0.048 0.000 1.194 56 E CA 0.093 56.527 56.400 0.057 0.000 0.955 56 E CB 0.307 30.025 29.700 0.030 0.000 0.988 56 E HN 0.793 nan 8.360 nan 0.000 0.461 57 S N -0.359 115.366 115.700 0.042 0.000 2.533 57 S HA 0.378 4.848 4.470 -0.000 0.000 0.282 57 S C 1.082 175.704 174.600 0.037 0.000 1.304 57 S CA -0.115 58.111 58.200 0.043 0.000 1.063 57 S CB 0.862 64.083 63.200 0.034 0.000 0.881 57 S HN 0.847 nan 8.310 nan 0.000 0.493 58 G N 1.940 110.772 108.800 0.054 0.000 2.238 58 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 58 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 58 G C 0.179 175.122 174.900 0.073 0.000 0.996 58 G CA 0.025 45.156 45.100 0.052 0.000 0.632 58 G HN 0.839 nan 8.290 nan 0.000 0.503 59 S N -0.231 115.509 115.700 0.067 0.000 2.747 59 S HA 0.956 5.426 4.470 -0.000 0.000 0.300 59 S C -0.480 174.222 174.600 0.170 0.000 1.121 59 S CA 0.199 58.421 58.200 0.037 0.000 0.995 59 S CB 1.764 64.940 63.200 -0.041 0.000 1.113 59 S HN 1.558 nan 8.310 nan 0.000 0.547 60 F N -1.209 118.742 119.950 0.002 0.000 2.799 60 F HA 0.660 5.186 4.527 -0.000 0.000 0.316 60 F C -1.549 174.266 175.800 0.025 0.000 1.155 60 F CA -0.825 57.188 58.000 0.022 0.000 0.916 60 F CB 0.904 39.916 39.000 0.019 0.000 1.294 60 F HN 0.570 nan 8.300 nan 0.000 0.447 61 T N -0.182 114.452 114.554 0.133 0.000 3.237 61 T HA 0.712 5.062 4.350 -0.000 0.000 0.319 61 T C -0.681 174.197 174.700 0.296 0.000 1.037 61 T CA -0.102 62.016 62.100 0.031 0.000 1.048 61 T CB 1.156 70.027 68.868 0.004 0.000 1.081 61 T HN 1.568 nan 8.240 nan 0.000 0.455 62 A N 1.967 124.996 122.820 0.349 0.000 3.003 62 A HA 0.801 5.120 4.320 -0.000 0.000 0.301 62 A C 0.552 178.233 177.584 0.163 0.000 1.280 62 A CA -0.336 51.860 52.037 0.265 0.000 0.973 62 A CB -0.560 18.598 19.000 0.263 0.000 1.110 62 A HN 1.150 nan 8.150 nan 0.000 0.590 63 S N -0.759 115.022 115.700 0.135 0.000 2.660 63 S HA 0.224 4.694 4.470 -0.000 0.000 0.264 63 S C -1.805 172.855 174.600 0.099 0.000 1.131 63 S CA -0.684 57.580 58.200 0.106 0.000 0.846 63 S CB 0.488 63.739 63.200 0.085 0.000 1.151 63 S HN 0.333 nan 8.310 nan 0.000 0.486 64 E N 2.045 122.303 120.200 0.096 0.000 2.417 64 E HA 0.299 4.648 4.350 -0.000 0.000 0.261 64 E C -0.179 176.468 176.600 0.078 0.000 1.000 64 E CA 0.435 56.896 56.400 0.103 0.000 0.919 64 E CB 0.035 29.797 29.700 0.104 0.000 0.955 64 E HN 0.589 nan 8.360 nan 0.000 0.455 65 N N 0.198 118.940 118.700 0.071 0.000 2.823 65 N HA 0.244 4.984 4.740 -0.000 0.000 0.251 65 N C -1.158 174.370 175.510 0.029 0.000 1.392 65 N CA -0.812 52.250 53.050 0.021 0.000 0.864 65 N CB 0.715 39.187 38.487 -0.025 0.000 1.481 65 N HN 0.465 nan 8.380 nan 0.000 0.508 66 H N -0.813 118.116 119.070 -0.234 0.000 2.779 66 H HA 0.445 5.001 4.556 -0.000 0.000 0.230 66 H C -0.873 174.313 175.328 -0.236 0.000 1.365 66 H CA -0.805 55.024 56.048 -0.365 0.000 1.086 66 H CB -0.064 29.151 29.762 -0.911 0.000 2.038 66 H HN 0.185 nan 8.280 nan 0.000 0.558 67 L N 1.373 122.519 121.223 -0.129 0.000 2.371 67 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 67 L C 1.039 177.895 176.870 -0.024 0.000 1.124 67 L CA -0.705 54.067 54.840 -0.114 0.000 0.816 67 L CB 1.004 43.009 42.059 -0.091 0.000 1.129 67 L HN 0.487 nan 8.230 nan 0.000 0.448 68 R N 0.738 121.180 120.500 -0.096 0.000 2.240 68 R HA 0.152 4.492 4.340 -0.000 0.000 0.203 68 R C 0.017 176.162 176.300 -0.259 0.000 1.011 68 R CA 0.528 56.545 56.100 -0.138 0.000 1.007 68 R CB -0.284 29.845 30.300 -0.285 0.000 0.911 68 R HN 0.639 nan 8.270 nan 0.000 0.468 69 H N -2.408 116.552 119.070 -0.182 0.000 2.985 69 H HA 0.365 4.921 4.556 -0.000 0.000 0.360 69 H C -0.691 174.411 175.328 -0.376 0.000 1.221 69 H CA -1.070 54.734 56.048 -0.407 0.000 1.121 69 H CB 2.030 31.625 29.762 -0.278 0.000 1.854 69 H HN -0.091 nan 8.280 nan 0.000 0.551 70 c N 1.813 120.234 118.600 -0.298 0.000 2.351 70 c HA 0.403 4.972 4.570 -0.000 0.000 0.359 70 c C 0.175 174.090 174.090 -0.293 0.000 1.193 70 c CA -0.811 55.355 56.329 -0.271 0.000 2.270 70 c CB 0.137 42.506 42.510 -0.236 0.000 2.369 70 c HN 0.427 nan 8.230 nan 0.000 0.553 71 L N 1.815 122.767 121.223 -0.452 0.000 2.395 71 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 71 L C 0.578 177.256 176.870 -0.320 0.000 1.133 71 L CA 0.188 54.748 54.840 -0.466 0.000 0.812 71 L CB 0.478 42.080 42.059 -0.763 0.000 1.125 71 L HN 0.686 nan 8.230 nan 0.000 0.452 72 S N 0.220 115.842 115.700 -0.129 0.000 2.576 72 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 72 S C -0.135 174.574 174.600 0.182 0.000 1.339 72 S CA -0.784 57.417 58.200 0.003 0.000 1.039 72 S CB 0.670 63.864 63.200 -0.010 0.000 0.902 72 S HN 0.547 nan 8.310 nan 0.000 0.516 73 c N 3.293 122.020 118.600 0.211 0.000 2.601 73 c HA 0.322 4.892 4.570 -0.000 0.000 0.409 73 c C 1.101 175.262 174.090 0.119 0.000 1.293 73 c CA -0.657 55.811 56.329 0.232 0.000 2.101 73 c CB -0.212 42.379 42.510 0.136 0.000 2.639 73 c HN 0.854 nan 8.230 nan 0.000 0.592 74 S N 2.670 118.422 115.700 0.087 0.000 2.565 74 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 74 S C -0.133 174.473 174.600 0.011 0.000 1.326 74 S CA -0.432 57.793 58.200 0.042 0.000 1.045 74 S CB 0.613 63.830 63.200 0.030 0.000 0.918 74 S HN 0.578 nan 8.310 nan 0.000 0.505 75 K N 1.121 121.521 120.400 -0.001 0.000 2.098 75 K HA 0.470 4.790 4.320 -0.000 0.000 0.261 75 K C -0.539 176.043 176.600 -0.030 0.000 0.987 75 K CA -0.613 55.666 56.287 -0.014 0.000 0.916 75 K CB 0.665 33.155 32.500 -0.017 0.000 1.039 75 K HN 0.688 nan 8.250 nan 0.000 0.455 76 c N 2.259 120.837 118.600 -0.036 0.000 2.443 76 c HA 0.384 4.953 4.570 -0.000 0.000 0.369 76 c C 0.223 174.262 174.090 -0.085 0.000 1.241 76 c CA -0.956 55.337 56.329 -0.061 0.000 2.413 76 c CB 0.256 42.743 42.510 -0.038 0.000 2.451 76 c HN 0.545 nan 8.230 nan 0.000 0.595 77 R N 2.050 122.466 120.500 -0.140 0.000 2.441 77 R HA 0.032 4.372 4.340 -0.000 0.000 0.300 77 R C 1.391 177.623 176.300 -0.114 0.000 1.284 77 R CA 0.021 56.041 56.100 -0.134 0.000 1.069 77 R CB -0.125 30.066 30.300 -0.182 0.000 1.087 77 R HN 0.864 nan 8.270 nan 0.000 0.519 78 K N 2.243 122.597 120.400 -0.077 0.000 2.113 78 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 78 K C 1.299 177.862 176.600 -0.063 0.000 1.047 78 K CA 1.604 57.855 56.287 -0.060 0.000 0.928 78 K CB 0.088 32.562 32.500 -0.043 0.000 0.716 78 K HN 0.376 nan 8.250 nan 0.000 0.446 79 E N 1.333 121.494 120.200 -0.065 0.000 2.265 79 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 79 E C 1.605 178.162 176.600 -0.072 0.000 0.996 79 E CA 0.959 57.324 56.400 -0.058 0.000 0.832 79 E CB -0.233 29.435 29.700 -0.054 0.000 0.756 79 E HN 0.413 nan 8.360 nan 0.000 0.491 80 M N 0.073 119.613 119.600 -0.100 0.000 2.561 80 M HA 0.180 4.660 4.480 -0.000 0.000 0.238 80 M C 1.206 177.414 176.300 -0.153 0.000 1.131 80 M CA 0.861 56.081 55.300 -0.133 0.000 1.046 80 M CB -0.221 32.266 32.600 -0.188 0.000 1.532 80 M HN 0.360 nan 8.290 nan 0.000 0.497 81 G N 1.303 110.037 108.800 -0.109 0.000 2.155 81 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 81 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 81 G C 0.129 174.995 174.900 -0.058 0.000 0.983 81 G CA 0.167 45.215 45.100 -0.086 0.000 0.676 81 G HN 0.526 nan 8.290 nan 0.000 0.528 82 Q N -0.458 119.304 119.800 -0.063 0.000 2.394 82 Q HA 0.508 4.848 4.340 -0.000 0.000 0.248 82 Q C 0.471 176.473 176.000 0.003 0.000 0.992 82 Q CA 0.364 56.166 55.803 -0.002 0.000 0.888 82 Q CB 1.820 30.511 28.738 -0.078 0.000 1.257 82 Q HN 0.845 nan 8.270 nan 0.000 0.462 83 V N -1.961 117.975 119.914 0.036 0.000 2.876 83 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 83 V C -0.670 175.442 176.094 0.031 0.000 1.085 83 V CA -1.272 61.039 62.300 0.020 0.000 0.945 83 V CB 1.739 33.571 31.823 0.015 0.000 1.017 83 V HN 0.878 nan 8.190 nan 0.000 0.428 84 E N 3.566 123.776 120.200 0.016 0.000 2.105 84 E HA 0.310 4.660 4.350 -0.000 0.000 0.285 84 E C 0.012 176.620 176.600 0.013 0.000 1.055 84 E CA -0.709 55.701 56.400 0.016 0.000 0.843 84 E CB 1.282 30.985 29.700 0.005 0.000 1.067 84 E HN 0.508 nan 8.360 nan 0.000 0.398 85 I N 2.239 122.819 120.570 0.017 0.000 2.162 85 I HA -0.104 4.066 4.170 -0.000 0.000 0.238 85 I C 0.664 176.781 176.117 0.000 0.000 1.076 85 I CA 0.719 62.024 61.300 0.008 0.000 1.353 85 I CB -1.179 36.826 38.000 0.009 0.000 1.063 85 I HN 0.438 nan 8.210 nan 0.000 0.408 86 S N 0.170 115.867 115.700 -0.005 0.000 2.503 86 S HA 0.419 4.889 4.470 -0.000 0.000 0.301 86 S C 0.128 174.717 174.600 -0.018 0.000 1.087 86 S CA -0.526 57.666 58.200 -0.013 0.000 1.042 86 S CB 2.420 65.607 63.200 -0.022 0.000 1.043 86 S HN 0.097 nan 8.310 nan 0.000 0.489 87 S N 0.779 116.470 115.700 -0.015 0.000 2.608 87 S HA 0.256 4.725 4.470 -0.000 0.000 0.261 87 S C 0.264 174.846 174.600 -0.029 0.000 1.314 87 S CA -0.483 57.708 58.200 -0.015 0.000 0.992 87 S CB 0.437 63.634 63.200 -0.005 0.000 0.935 87 S HN 0.853 nan 8.310 nan 0.000 0.564 88 c N 2.894 121.478 118.600 -0.026 0.000 2.466 88 c HA 0.745 5.315 4.570 -0.000 0.000 0.379 88 c C 0.691 174.778 174.090 -0.005 0.000 1.251 88 c CA -0.186 56.118 56.329 -0.042 0.000 2.263 88 c CB -0.508 41.991 42.510 -0.018 0.000 2.511 88 c HN 0.950 nan 8.230 nan 0.000 0.573 89 T N 1.394 115.947 114.554 -0.002 0.000 2.887 89 T HA 0.390 4.739 4.350 -0.000 0.000 0.292 89 T C 0.793 175.551 174.700 0.098 0.000 1.087 89 T CA -0.010 62.114 62.100 0.039 0.000 1.009 89 T CB 1.001 69.884 68.868 0.025 0.000 1.203 89 T HN 1.375 nan 8.240 nan 0.000 0.518 90 V N -0.726 119.257 119.914 0.114 0.000 3.284 90 V HA 0.039 4.159 4.120 -0.000 0.000 0.273 90 V C 0.931 177.151 176.094 0.211 0.000 1.178 90 V CA 1.877 64.274 62.300 0.162 0.000 1.177 90 V CB -1.342 30.556 31.823 0.126 0.000 0.793 90 V HN 0.991 nan 8.190 nan 0.000 0.536 91 D N -0.725 119.779 120.400 0.173 0.000 2.497 91 D HA 0.113 4.753 4.640 -0.000 0.000 0.256 91 D C 0.807 177.165 176.300 0.097 0.000 1.273 91 D CA -0.349 53.764 54.000 0.188 0.000 0.812 91 D CB 0.432 41.318 40.800 0.143 0.000 1.190 91 D HN 0.558 nan 8.370 nan 0.000 0.524 92 R N 1.178 121.660 120.500 -0.030 0.000 2.532 92 R HA 0.293 4.633 4.340 -0.000 0.000 0.297 92 R C -1.719 174.347 176.300 -0.390 0.000 0.984 92 R CA -0.429 55.567 56.100 -0.173 0.000 0.884 92 R CB 2.129 32.378 30.300 -0.086 0.000 1.182 92 R HN -0.209 nan 8.270 nan 0.000 0.442 93 D N 1.870 121.841 120.400 -0.717 0.000 2.313 93 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 93 D C -0.417 175.683 176.300 -0.334 0.000 1.094 93 D CA 0.224 53.724 54.000 -0.833 0.000 0.925 93 D CB 1.421 41.510 40.800 -1.186 0.000 1.188 93 D HN 0.454 nan 8.370 nan 0.000 0.430 94 T N 1.332 115.761 114.554 -0.208 0.000 2.923 94 T HA 0.147 4.497 4.350 -0.000 0.000 0.309 94 T C -0.116 174.544 174.700 -0.066 0.000 1.059 94 T CA -0.064 61.980 62.100 -0.094 0.000 1.133 94 T CB 0.179 69.018 68.868 -0.048 0.000 1.053 94 T HN 0.159 nan 8.240 nan 0.000 0.530 95 V N 3.363 123.259 119.914 -0.030 0.000 2.409 95 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 95 V C 0.318 176.437 176.094 0.042 0.000 1.020 95 V CA -0.980 61.323 62.300 0.005 0.000 0.848 95 V CB 1.119 32.939 31.823 -0.004 0.000 0.990 95 V HN 1.093 nan 8.190 nan 0.000 0.430 96 c N 3.333 121.996 118.600 0.105 0.000 2.399 96 c HA 1.065 5.635 4.570 -0.000 0.000 0.348 96 c C 1.015 175.253 174.090 0.247 0.000 1.183 96 c CA 0.047 56.473 56.329 0.162 0.000 2.023 96 c CB 1.042 43.654 42.510 0.170 0.000 2.361 96 c HN 1.191 nan 8.230 nan 0.000 0.521 97 G N -0.507 108.423 108.800 0.215 0.000 2.578 97 G HA2 0.607 4.566 3.960 -0.000 0.000 0.302 97 G HA3 0.607 4.566 3.960 -0.000 0.000 0.302 97 G C -1.521 173.442 174.900 0.106 0.000 1.243 97 G CA -0.212 44.947 45.100 0.098 0.000 0.843 97 G HN 0.804 nan 8.290 nan 0.000 0.486 98 c N -0.504 118.096 118.600 0.000 0.000 2.771 98 c HA 0.773 5.343 4.570 -0.000 0.000 0.333 98 c C 0.210 174.298 174.090 -0.003 0.000 1.267 98 c CA -0.924 55.406 56.329 0.002 0.000 1.721 98 c CB 1.428 43.915 42.510 -0.038 0.000 2.222 98 c HN 0.774 nan 8.230 nan 0.000 0.485 99 R N 0.956 121.458 120.500 0.003 0.000 2.438 99 R HA 0.379 4.719 4.340 -0.000 0.000 0.287 99 R C -0.296 176.012 176.300 0.012 0.000 1.077 99 R CA -0.468 55.637 56.100 0.008 0.000 1.034 99 R CB 0.369 30.676 30.300 0.011 0.000 0.993 99 R HN 0.436 nan 8.270 nan 0.000 0.459 100 K N 2.648 123.054 120.400 0.011 0.000 2.448 100 K HA -0.119 4.201 4.320 -0.000 0.000 0.278 100 K C 0.177 176.794 176.600 0.028 0.000 1.009 100 K CA 0.917 57.214 56.287 0.017 0.000 0.995 100 K CB 0.188 32.694 32.500 0.011 0.000 0.917 100 K HN 0.915 nan 8.250 nan 0.000 0.481 101 N N 0.299 119.024 118.700 0.042 0.000 2.963 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 101 N C -1.228 174.338 175.510 0.094 0.000 0.994 101 N CA 0.757 53.839 53.050 0.053 0.000 1.070 101 N CB -1.206 37.305 38.487 0.040 0.000 0.991 101 N HN 0.628 nan 8.380 nan 0.000 0.543 102 Q N -0.191 119.669 119.800 0.100 0.000 2.387 102 Q HA 0.602 4.942 4.340 -0.000 0.000 0.273 102 Q C -1.260 174.854 176.000 0.189 0.000 1.089 102 Q CA -1.072 54.817 55.803 0.143 0.000 0.824 102 Q CB 1.672 30.439 28.738 0.049 0.000 1.367 102 Q HN 0.365 nan 8.270 nan 0.000 0.443 103 Y N -1.726 118.598 120.300 0.040 0.000 2.630 103 Y HA 0.722 5.272 4.550 -0.000 0.000 0.337 103 Y C -0.879 175.026 175.900 0.009 0.000 1.051 103 Y CA -1.468 56.640 58.100 0.014 0.000 1.121 103 Y CB 1.001 39.480 38.460 0.033 0.000 1.299 103 Y HN 0.397 nan 8.280 nan 0.000 0.498 104 R N 0.675 121.126 120.500 -0.082 0.000 2.474 104 R HA 0.365 4.705 4.340 -0.000 0.000 0.295 104 R C -1.548 174.657 176.300 -0.159 0.000 0.980 104 R CA -0.971 54.955 56.100 -0.289 0.000 0.934 104 R CB 0.936 30.913 30.300 -0.539 0.000 1.101 104 R HN 0.814 nan 8.270 nan 0.000 0.469 105 H N 1.878 120.730 119.070 -0.362 0.000 2.646 105 H HA 0.252 4.808 4.556 0.000 0.000 0.328 105 H C -1.418 173.610 175.328 -0.500 0.000 0.998 105 H CA -0.741 55.125 56.048 -0.303 0.000 1.225 105 H CB 0.407 30.037 29.762 -0.220 0.000 1.457 105 H HN 0.450 nan 8.280 nan 0.000 0.505 106 Y N 4.329 124.247 120.300 -0.636 0.000 2.365 106 Y HA 0.047 4.597 4.550 -0.000 0.000 0.340 106 Y C 0.454 176.005 175.900 -0.582 0.000 1.016 106 Y CA 0.122 57.969 58.100 -0.421 0.000 1.196 106 Y CB 0.645 39.011 38.460 -0.157 0.000 1.167 106 Y HN 0.783 nan 8.280 nan 0.000 0.509 107 W N 0.919 122.198 121.300 -0.035 0.000 2.588 107 W HA 0.052 4.712 4.660 -0.001 0.000 0.277 107 W C 0.642 177.184 176.519 0.039 0.000 1.221 107 W CA 0.615 57.951 57.345 -0.014 0.000 1.355 107 W CB 0.401 29.867 29.460 0.010 0.000 1.083 107 W HN 0.472 nan 8.180 nan 0.000 0.581 108 S N -0.754 115.137 115.700 0.319 0.000 2.651 108 S HA 0.444 4.914 4.470 -0.000 0.000 0.279 108 S C 0.621 175.339 174.600 0.197 0.000 1.148 108 S CA 0.066 58.389 58.200 0.204 0.000 0.837 108 S CB 1.216 64.511 63.200 0.159 0.000 1.138 108 S HN 0.101 nan 8.310 nan 0.000 0.478 109 E N 0.598 120.857 120.200 0.098 0.000 2.448 109 E HA -0.125 4.225 4.350 -0.000 0.000 0.203 109 E C 0.979 177.641 176.600 0.103 0.000 1.046 109 E CA 2.099 58.517 56.400 0.030 0.000 0.871 109 E CB -1.164 28.535 29.700 -0.002 0.000 0.790 109 E HN 0.768 nan 8.360 nan 0.000 0.545 110 N N -2.497 116.312 118.700 0.180 0.000 2.266 110 N HA 0.232 4.972 4.740 -0.000 0.000 0.217 110 N C -0.325 175.310 175.510 0.208 0.000 1.211 110 N CA -0.310 52.859 53.050 0.198 0.000 0.881 110 N CB 0.948 39.497 38.487 0.103 0.000 1.153 110 N HN 0.300 nan 8.380 nan 0.000 0.489 111 L N 1.964 123.308 121.223 0.203 0.000 2.287 111 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 111 L C -1.438 175.504 176.870 0.120 0.000 1.022 111 L CA -0.845 54.041 54.840 0.077 0.000 0.814 111 L CB 0.229 42.347 42.059 0.098 0.000 1.217 111 L HN 0.021 nan 8.230 nan 0.000 0.420 112 F N 2.205 122.088 119.950 -0.111 0.000 2.563 112 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 112 F C -0.643 174.969 175.800 -0.314 0.000 1.076 112 F CA -0.907 56.805 58.000 -0.480 0.000 0.921 112 F CB 1.273 39.609 39.000 -1.106 0.000 1.209 112 F HN 0.544 nan 8.300 nan 0.000 0.462 113 Q N 1.847 121.532 119.800 -0.192 0.000 2.306 113 Q HA 0.607 4.947 4.340 -0.000 0.000 0.265 113 Q C -1.596 174.152 176.000 -0.421 0.000 1.022 113 Q CA -0.805 54.828 55.803 -0.285 0.000 0.853 113 Q CB 2.001 30.553 28.738 -0.310 0.000 1.327 113 Q HN 1.006 nan 8.270 nan 0.000 0.449 114 c N 3.685 122.040 118.600 -0.408 0.000 2.307 114 c HA 0.580 5.150 4.570 -0.000 0.000 0.340 114 c C -0.812 172.944 174.090 -0.557 0.000 1.275 114 c CA -0.544 55.566 56.329 -0.366 0.000 1.811 114 c CB -0.937 41.484 42.510 -0.149 0.000 2.372 114 c HN 0.621 nan 8.230 nan 0.000 0.531 115 F N 2.125 121.846 119.950 -0.381 0.000 2.546 115 F HA 0.398 4.925 4.527 0.000 0.000 0.320 115 F C 0.521 176.266 175.800 -0.091 0.000 1.076 115 F CA -0.737 57.076 58.000 -0.312 0.000 0.928 115 F CB 0.861 39.530 39.000 -0.552 0.000 1.189 115 F HN 0.465 nan 8.300 nan 0.000 0.465 116 N N 0.759 119.614 118.700 0.258 0.000 2.492 116 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 116 N C -0.750 174.943 175.510 0.305 0.000 1.202 116 N CA -0.131 53.048 53.050 0.216 0.000 0.926 116 N CB 0.608 39.182 38.487 0.145 0.000 1.078 116 N HN 0.492 nan 8.380 nan 0.000 0.454 117 c N 1.333 120.074 118.600 0.234 0.000 2.644 117 c HA 0.185 4.755 4.570 -0.000 0.000 0.417 117 c C 1.134 175.259 174.090 0.058 0.000 1.304 117 c CA -0.505 55.907 56.329 0.138 0.000 2.035 117 c CB -0.232 42.320 42.510 0.069 0.000 2.673 117 c HN 0.566 nan 8.230 nan 0.000 0.602 118 S N 1.848 117.544 115.700 -0.006 0.000 2.576 118 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 118 S C 1.044 175.631 174.600 -0.021 0.000 1.339 118 S CA -0.433 57.759 58.200 -0.014 0.000 1.039 118 S CB 0.427 63.602 63.200 -0.042 0.000 0.902 118 S HN 0.604 nan 8.310 nan 0.000 0.516 119 L N 1.018 122.230 121.223 -0.019 0.000 2.477 119 L HA 0.150 4.490 4.340 -0.000 0.000 0.220 119 L C 0.407 177.249 176.870 -0.047 0.000 1.106 119 L CA 0.001 54.826 54.840 -0.025 0.000 0.851 119 L CB -0.158 41.891 42.059 -0.016 0.000 0.994 119 L HN 0.842 nan 8.230 nan 0.000 0.462 120 c N 0.723 119.286 118.600 -0.062 0.000 4.614 120 c HA -0.141 4.429 4.570 -0.000 0.000 0.300 120 c C 0.906 174.909 174.090 -0.145 0.000 1.301 120 c CA -0.833 55.436 56.329 -0.100 0.000 2.073 120 c CB -3.177 39.275 42.510 -0.097 0.000 1.219 120 c HN 0.308 nan 8.230 nan 0.000 0.772 121 L N 1.313 122.466 121.223 -0.117 0.000 2.485 121 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 121 L C 1.231 177.947 176.870 -0.257 0.000 1.207 121 L CA 0.534 55.292 54.840 -0.136 0.000 0.855 121 L CB 0.183 42.199 42.059 -0.071 0.000 1.114 121 L HN 0.525 nan 8.230 nan 0.000 0.485 122 N N 1.462 119.948 118.700 -0.356 0.000 2.725 122 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 122 N C -0.171 174.679 175.510 -1.099 0.000 1.103 122 N CA 1.048 53.674 53.050 -0.706 0.000 0.707 122 N CB -0.885 37.144 38.487 -0.764 0.000 1.043 122 N HN 0.987 nan 8.380 nan 0.000 0.553 123 G N -2.603 105.591 108.800 -1.010 0.000 2.634 123 G HA2 0.671 4.630 3.960 -0.000 0.000 0.309 123 G HA3 0.671 4.630 3.960 -0.000 0.000 0.309 123 G C -1.389 173.238 174.900 -0.455 0.000 1.299 123 G CA -0.096 44.469 45.100 -0.892 0.000 0.798 123 G HN 0.043 nan 8.290 nan 0.000 0.490 124 T N 0.101 114.532 114.554 -0.205 0.000 2.886 124 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 124 T C -0.277 174.390 174.700 -0.054 0.000 1.012 124 T CA -0.353 61.706 62.100 -0.069 0.000 0.982 124 T CB 1.954 70.812 68.868 -0.016 0.000 1.018 124 T HN 0.492 nan 8.240 nan 0.000 0.451 125 V N 3.403 123.300 119.914 -0.028 0.000 2.450 125 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 125 V C 1.387 177.511 176.094 0.050 0.000 1.019 125 V CA 0.418 62.718 62.300 0.000 0.000 1.062 125 V CB -0.068 31.752 31.823 -0.004 0.000 0.979 125 V HN 0.971 nan 8.190 nan 0.000 0.477 126 H N 4.537 123.583 119.070 -0.040 0.000 2.344 126 H HA 0.340 4.896 4.556 -0.000 0.000 0.307 126 H C 0.418 175.727 175.328 -0.032 0.000 1.057 126 H CA 0.279 56.308 56.048 -0.031 0.000 1.373 126 H CB 0.457 30.201 29.762 -0.031 0.000 1.421 126 H HN 0.410 nan 8.280 nan 0.000 0.532 127 L N 1.608 122.873 121.223 0.071 0.000 2.409 127 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 127 L C -0.250 176.602 176.870 -0.029 0.000 0.980 127 L CA -0.884 53.943 54.840 -0.021 0.000 0.826 127 L CB 2.125 44.125 42.059 -0.100 0.000 1.268 127 L HN 0.268 nan 8.230 nan 0.000 0.407 128 S N 0.740 116.426 115.700 -0.025 0.000 2.593 128 S HA 0.161 4.631 4.470 -0.000 0.000 0.269 128 S C 0.173 174.741 174.600 -0.053 0.000 1.334 128 S CA -0.784 57.398 58.200 -0.030 0.000 1.015 128 S CB 1.249 64.439 63.200 -0.018 0.000 0.912 128 S HN 0.653 nan 8.310 nan 0.000 0.541 129 c N 2.665 121.231 118.600 -0.057 0.000 2.657 129 c HA 0.230 4.799 4.570 -0.000 0.000 0.420 129 c C 0.628 174.690 174.090 -0.046 0.000 1.323 129 c CA -0.038 56.244 56.329 -0.079 0.000 1.894 129 c CB -0.663 41.816 42.510 -0.052 0.000 2.681 129 c HN 0.840 nan 8.230 nan 0.000 0.613 130 Q N 2.331 122.099 119.800 -0.053 0.000 2.699 130 Q HA 0.268 4.608 4.340 -0.000 0.000 0.240 130 Q C 0.928 176.949 176.000 0.035 0.000 1.033 130 Q CA -0.566 55.230 55.803 -0.013 0.000 0.938 130 Q CB 0.390 29.114 28.738 -0.022 0.000 1.312 130 Q HN 0.813 nan 8.270 nan 0.000 0.507 131 E N 0.309 120.530 120.200 0.035 0.000 2.152 131 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 131 E C -0.046 176.607 176.600 0.088 0.000 0.983 131 E CA 0.898 57.322 56.400 0.041 0.000 0.818 131 E CB 0.403 30.107 29.700 0.007 0.000 0.758 131 E HN 0.294 nan 8.360 nan 0.000 0.467 132 K N 0.094 120.561 120.400 0.111 0.000 2.792 132 K HA 0.253 4.572 4.320 -0.000 0.000 0.207 132 K C -0.570 176.152 176.600 0.204 0.000 1.103 132 K CA -0.068 56.328 56.287 0.182 0.000 1.048 132 K CB 1.314 33.916 32.500 0.169 0.000 0.777 132 K HN -0.087 nan 8.250 nan 0.000 0.468 133 Q N 0.647 120.518 119.800 0.118 0.000 2.352 133 Q HA 0.191 4.531 4.340 -0.000 0.000 0.270 133 Q C -1.519 174.174 176.000 -0.512 0.000 1.006 133 Q CA -0.482 55.256 55.803 -0.109 0.000 0.880 133 Q CB 2.296 30.985 28.738 -0.081 0.000 1.392 133 Q HN 0.261 nan 8.270 nan 0.000 0.401 134 N N 0.285 118.444 118.700 -0.902 0.000 2.444 134 N HA 0.190 4.929 4.740 -0.000 0.000 0.255 134 N C -0.618 174.648 175.510 -0.407 0.000 1.255 134 N CA -0.006 52.461 53.050 -0.972 0.000 0.933 134 N CB 0.841 38.798 38.487 -0.885 0.000 1.143 134 N HN 0.415 nan 8.380 nan 0.000 0.453 135 T N 1.184 115.569 114.554 -0.283 0.000 2.928 135 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 135 T C -0.001 174.623 174.700 -0.127 0.000 1.035 135 T CA -0.320 61.688 62.100 -0.153 0.000 1.145 135 T CB 0.576 69.385 68.868 -0.100 0.000 0.963 135 T HN 0.174 nan 8.240 nan 0.000 0.545 136 V N 3.514 123.375 119.914 -0.089 0.000 2.407 136 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 136 V C 0.482 176.582 176.094 0.011 0.000 1.037 136 V CA -0.863 61.402 62.300 -0.058 0.000 0.900 136 V CB 0.702 32.470 31.823 -0.091 0.000 0.983 136 V HN 1.066 nan 8.190 nan 0.000 0.459 137 c N 3.053 121.659 118.600 0.009 0.000 2.407 137 c HA 0.779 5.349 4.570 -0.000 0.000 0.366 137 c C 0.612 174.728 174.090 0.044 0.000 1.213 137 c CA -0.460 55.875 56.329 0.010 0.000 2.011 137 c CB 1.566 44.049 42.510 -0.046 0.000 2.306 137 c HN 0.861 nan 8.230 nan 0.000 0.527 138 T N 0.999 115.545 114.554 -0.014 0.000 2.840 138 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 138 T C -0.287 174.369 174.700 -0.075 0.000 0.991 138 T CA -0.215 61.867 62.100 -0.029 0.000 0.964 138 T CB 0.565 69.362 68.868 -0.119 0.000 0.954 138 T HN 0.787 nan 8.240 nan 0.000 0.438 139 c N 3.103 121.678 118.600 -0.042 0.000 2.595 139 c HA 0.364 4.934 4.570 -0.000 0.000 0.384 139 c C 0.917 174.993 174.090 -0.024 0.000 1.289 139 c CA -0.814 55.458 56.329 -0.095 0.000 2.372 139 c CB -0.541 41.980 42.510 0.019 0.000 2.593 139 c HN 0.757 nan 8.230 nan 0.000 0.639 140 H N 0.409 119.386 119.070 -0.155 0.000 2.615 140 H HA 0.381 4.937 4.556 -0.001 0.000 0.363 140 H C 0.528 175.900 175.328 0.074 0.000 1.148 140 H CA 0.095 56.078 56.048 -0.110 0.000 1.401 140 H CB 0.327 29.929 29.762 -0.268 0.000 1.461 140 H HN 0.850 nan 8.280 nan 0.000 0.588 141 A N 0.978 123.908 122.820 0.183 0.000 2.546 141 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 141 A C 1.430 179.130 177.584 0.194 0.000 1.063 141 A CA 0.792 52.903 52.037 0.122 0.000 0.757 141 A CB -0.696 18.333 19.000 0.048 0.000 0.991 141 A HN 1.039 nan 8.150 nan 0.000 0.503 142 G N 0.639 109.468 108.800 0.048 0.000 2.179 142 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 142 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 142 G C -0.181 174.479 174.900 -0.400 0.000 0.990 142 G CA 0.137 45.157 45.100 -0.132 0.000 0.646 142 G HN 0.756 nan 8.290 nan 0.000 0.517 143 F N -0.354 119.448 119.950 -0.247 0.000 2.577 143 F HA 0.839 5.367 4.527 0.002 0.000 0.318 143 F C -0.220 175.421 175.800 -0.265 0.000 1.065 143 F CA -1.611 56.250 58.000 -0.232 0.000 0.929 143 F CB 1.483 40.432 39.000 -0.084 0.000 1.237 143 F HN -0.087 nan 8.300 nan 0.000 0.468 144 F N 2.136 122.176 119.950 0.151 0.000 2.436 144 F HA 0.437 4.963 4.527 -0.001 0.000 0.340 144 F C -0.088 175.763 175.800 0.085 0.000 1.113 144 F CA -0.993 57.057 58.000 0.084 0.000 1.022 144 F CB 1.549 40.570 39.000 0.036 0.000 1.128 144 F HN 0.223 nan 8.300 nan 0.000 0.466 145 L N 5.383 126.764 121.223 0.263 0.000 2.356 145 L HA 0.352 4.692 4.340 -0.000 0.000 0.282 145 L C 0.341 177.276 176.870 0.108 0.000 1.132 145 L CA -0.227 54.700 54.840 0.143 0.000 0.923 145 L CB -0.182 41.935 42.059 0.098 0.000 1.278 145 L HN 0.594 nan 8.230 nan 0.000 0.436 146 R N 5.322 125.880 120.500 0.097 0.000 2.825 146 R HA 0.104 4.444 4.340 -0.000 0.000 0.261 146 R C -0.133 176.179 176.300 0.020 0.000 1.341 146 R CA -0.208 55.920 56.100 0.046 0.000 1.353 146 R CB -0.046 30.283 30.300 0.048 0.000 1.191 146 R HN 0.688 nan 8.270 nan 0.000 0.590 147 E N 2.931 123.135 120.200 0.006 0.000 2.291 147 E HA -0.334 4.016 4.350 -0.000 0.000 0.181 147 E C -0.827 175.759 176.600 -0.024 0.000 1.480 147 E CA 0.608 56.998 56.400 -0.015 0.000 0.674 147 E CB -0.762 28.923 29.700 -0.025 0.000 1.108 147 E HN 0.884 nan 8.360 nan 0.000 0.357 148 N N 0.441 119.128 118.700 -0.021 0.000 2.829 148 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 148 N C -1.331 174.167 175.510 -0.020 0.000 1.090 148 N CA 1.783 54.814 53.050 -0.033 0.000 0.781 148 N CB -0.464 37.984 38.487 -0.065 0.000 1.124 148 N HN 0.637 nan 8.380 nan 0.000 0.559 149 E N -0.992 119.210 120.200 0.003 0.000 2.372 149 E HA 0.398 4.748 4.350 -0.000 0.000 0.279 149 E C -0.924 175.707 176.600 0.052 0.000 0.946 149 E CA -0.634 55.776 56.400 0.016 0.000 0.769 149 E CB 1.723 31.437 29.700 0.024 0.000 1.230 149 E HN 0.114 nan 8.360 nan 0.000 0.442 150 c N 2.172 120.806 118.600 0.055 0.000 2.273 150 c HA 0.500 5.070 4.570 -0.000 0.000 0.328 150 c C 0.227 174.477 174.090 0.268 0.000 1.275 150 c CA -0.660 55.755 56.329 0.143 0.000 1.704 150 c CB -0.197 42.327 42.510 0.024 0.000 2.326 150 c HN 0.335 nan 8.230 nan 0.000 0.517 151 V N 3.350 123.433 119.914 0.282 0.000 2.513 151 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 151 V C 0.466 176.636 176.094 0.126 0.000 1.035 151 V CA -0.194 62.239 62.300 0.222 0.000 0.889 151 V CB 1.910 33.838 31.823 0.174 0.000 0.988 151 V HN 0.914 nan 8.190 nan 0.000 0.440 152 S N 2.680 118.321 115.700 -0.099 0.000 2.562 152 S HA 0.139 4.609 4.470 -0.000 0.000 0.281 152 S C 0.446 174.899 174.600 -0.245 0.000 1.333 152 S CA -0.459 57.433 58.200 -0.512 0.000 1.052 152 S CB 0.109 63.012 63.200 -0.495 0.000 0.884 152 S HN 0.854 nan 8.310 nan 0.000 0.506 153 C N 0.000 119.060 119.300 -0.401 0.000 2.653 153 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 153 C CA 0.000 58.909 59.018 -0.181 0.000 1.963 153 C CB 0.000 27.479 27.740 -0.435 0.000 2.134 153 C HN 0.000 nan 8.230 nan 0.000 0.568