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 1ywh_1_M DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SXXXXXXSRS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXXXXD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPDLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.861 176.870 -0.015 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 R N 0.099 120.592 120.500 -0.013 0.000 2.562 2 R HA 0.678 5.018 4.340 -0.000 0.000 0.298 2 R C -0.898 175.394 176.300 -0.012 0.000 0.961 2 R CA -0.352 55.740 56.100 -0.013 0.000 0.881 2 R CB 2.247 32.540 30.300 -0.010 0.000 1.159 2 R HN 0.077 nan 8.270 nan 0.000 0.450 3 c N 2.060 120.651 118.600 -0.014 0.000 3.044 3 c HA 0.545 5.115 4.570 -0.000 0.000 0.315 3 c C -0.131 173.952 174.090 -0.012 0.000 1.320 3 c CA -1.052 55.270 56.329 -0.012 0.000 1.582 3 c CB 1.802 44.303 42.510 -0.014 0.000 2.039 3 c HN 0.660 nan 8.230 nan 0.000 0.466 4 M N 1.984 121.577 119.600 -0.011 0.000 2.233 4 M HA 0.305 4.784 4.480 -0.000 0.000 0.350 4 M C -0.173 176.121 176.300 -0.011 0.000 1.176 4 M CA 0.637 55.931 55.300 -0.010 0.000 1.150 4 M CB 0.105 32.699 32.600 -0.010 0.000 1.530 4 M HN 0.746 nan 8.290 nan 0.000 0.459 5 Q N 1.813 121.606 119.800 -0.010 0.000 2.325 5 Q HA 0.496 4.836 4.340 -0.000 0.000 0.270 5 Q C -1.945 174.049 176.000 -0.010 0.000 1.020 5 Q CA -0.408 55.389 55.803 -0.010 0.000 0.785 5 Q CB 1.395 30.127 28.738 -0.010 0.000 1.259 5 Q HN 0.839 nan 8.270 nan 0.000 0.452 6 c N 4.766 123.360 118.600 -0.010 0.000 2.431 6 c HA 0.503 5.072 4.570 -0.000 0.000 0.321 6 c C -0.318 173.766 174.090 -0.011 0.000 1.202 6 c CA -1.208 55.114 56.329 -0.010 0.000 1.398 6 c CB 1.271 43.774 42.510 -0.012 0.000 2.047 6 c HN 0.796 nan 8.230 nan 0.000 0.465 7 K N 1.019 121.413 120.400 -0.010 0.000 2.187 7 K HA 0.139 4.459 4.320 -0.000 0.000 0.247 7 K C 1.136 177.728 176.600 -0.013 0.000 1.019 7 K CA -0.166 56.114 56.287 -0.011 0.000 0.893 7 K CB 0.203 32.697 32.500 -0.010 0.000 1.025 7 K HN 0.648 nan 8.250 nan 0.000 0.500 8 T N 1.232 115.778 114.554 -0.014 0.000 2.802 8 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 8 T C 1.340 176.029 174.700 -0.019 0.000 1.062 8 T CA 1.926 64.016 62.100 -0.017 0.000 1.133 8 T CB -0.526 68.332 68.868 -0.017 0.000 0.852 8 T HN 0.711 nan 8.240 nan 0.000 0.485 9 N N 0.169 118.859 118.700 -0.016 0.000 2.370 9 N HA 0.241 4.980 4.740 -0.000 0.000 0.198 9 N C 1.184 176.684 175.510 -0.016 0.000 1.156 9 N CA 0.315 53.356 53.050 -0.016 0.000 0.839 9 N CB 0.176 38.655 38.487 -0.013 0.000 0.989 9 N HN 0.336 nan 8.380 nan 0.000 0.468 10 G N 1.399 110.189 108.800 -0.016 0.000 2.160 10 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 10 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 10 G C -0.556 174.336 174.900 -0.013 0.000 1.008 10 G CA 0.368 45.459 45.100 -0.015 0.000 0.724 10 G HN 0.631 nan 8.290 nan 0.000 0.514 11 D N 0.371 120.765 120.400 -0.011 0.000 2.396 11 D HA 0.554 5.193 4.640 -0.000 0.000 0.225 11 D C 0.526 176.820 176.300 -0.009 0.000 1.121 11 D CA -0.372 53.622 54.000 -0.010 0.000 0.853 11 D CB -0.043 40.752 40.800 -0.009 0.000 1.043 11 D HN 0.238 nan 8.370 nan 0.000 0.500 12 c N 3.815 122.410 118.600 -0.009 0.000 2.595 12 c HA 0.883 5.453 4.570 -0.000 0.000 0.338 12 c C 0.029 174.115 174.090 -0.008 0.000 1.219 12 c CA -0.896 55.428 56.329 -0.009 0.000 1.811 12 c CB 1.320 43.824 42.510 -0.010 0.000 2.313 12 c HN 0.752 nan 8.230 nan 0.000 0.499 13 R N -0.191 120.304 120.500 -0.008 0.000 2.781 13 R HA 0.807 5.146 4.340 -0.000 0.000 0.269 13 R C -2.045 174.250 176.300 -0.008 0.000 1.025 13 R CA -0.684 55.411 56.100 -0.008 0.000 0.914 13 R CB 0.677 30.973 30.300 -0.007 0.000 1.236 13 R HN 0.326 nan 8.270 nan 0.000 0.465 14 V N 1.797 121.707 119.914 -0.008 0.000 2.461 14 V HA 0.175 4.295 4.120 -0.000 0.000 0.275 14 V C -0.048 176.040 176.094 -0.010 0.000 1.047 14 V CA -0.213 62.081 62.300 -0.009 0.000 0.955 14 V CB 0.753 32.572 31.823 -0.008 0.000 0.988 14 V HN 0.845 nan 8.190 nan 0.000 0.471 15 E N 4.012 124.205 120.200 -0.012 0.000 2.195 15 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 15 E C -0.869 175.722 176.600 -0.015 0.000 0.923 15 E CA -0.934 55.458 56.400 -0.013 0.000 0.790 15 E CB 1.816 31.507 29.700 -0.015 0.000 1.155 15 E HN 0.383 nan 8.360 nan 0.000 0.402 16 E N 1.989 122.180 120.200 -0.015 0.000 2.180 16 E HA 0.138 4.487 4.350 -0.000 0.000 0.283 16 E C -0.567 176.019 176.600 -0.024 0.000 1.061 16 E CA -0.473 55.917 56.400 -0.017 0.000 0.861 16 E CB 0.698 30.390 29.700 -0.014 0.000 1.056 16 E HN 0.544 nan 8.360 nan 0.000 0.407 17 c N 2.867 121.449 118.600 -0.029 0.000 2.676 17 c HA 0.367 4.937 4.570 -0.000 0.000 0.416 17 c C 1.306 175.368 174.090 -0.046 0.000 1.299 17 c CA -0.616 55.687 56.329 -0.043 0.000 2.048 17 c CB -0.174 42.308 42.510 -0.047 0.000 2.713 17 c HN 0.756 nan 8.230 nan 0.000 0.624 18 A N 2.651 125.433 122.820 -0.065 0.000 2.310 18 A HA 0.306 4.626 4.320 -0.000 0.000 0.260 18 A C 1.465 179.014 177.584 -0.059 0.000 1.112 18 A CA -0.364 51.637 52.037 -0.060 0.000 0.804 18 A CB -0.020 18.938 19.000 -0.071 0.000 1.081 18 A HN 0.988 nan 8.150 nan 0.000 0.499 19 L N 0.454 121.654 121.223 -0.038 0.000 1.997 19 L HA -0.159 4.180 4.340 -0.000 0.000 0.216 19 L C 1.847 178.704 176.870 -0.020 0.000 1.074 19 L CA 2.801 57.628 54.840 -0.021 0.000 0.763 19 L CB -1.162 40.895 42.059 -0.004 0.000 0.890 19 L HN 0.851 nan 8.230 nan 0.000 0.434 20 G N -0.511 108.272 108.800 -0.028 0.000 3.440 20 G HA2 0.070 4.030 3.960 -0.000 0.000 0.263 20 G HA3 0.070 4.030 3.960 -0.000 0.000 0.263 20 G C 0.476 175.334 174.900 -0.071 0.000 1.236 20 G CA -0.257 44.846 45.100 0.005 0.000 0.927 20 G HN 0.479 nan 8.290 nan 0.000 0.530 21 Q N 0.731 120.463 119.800 -0.113 0.000 2.788 21 Q HA 0.153 4.493 4.340 -0.000 0.000 0.261 21 Q C -0.807 175.156 176.000 -0.061 0.000 1.029 21 Q CA -0.305 55.414 55.803 -0.140 0.000 0.848 21 Q CB 1.062 29.675 28.738 -0.208 0.000 1.185 21 Q HN 0.129 nan 8.270 nan 0.000 0.482 22 D N 1.817 122.202 120.400 -0.025 0.000 2.587 22 D HA 0.242 4.882 4.640 -0.000 0.000 0.233 22 D C -0.391 175.907 176.300 -0.003 0.000 1.213 22 D CA 0.339 54.333 54.000 -0.011 0.000 0.827 22 D CB 0.558 41.358 40.800 -0.001 0.000 1.006 22 D HN 0.368 nan 8.370 nan 0.000 0.490 23 L N -0.184 121.035 121.223 -0.006 0.000 2.409 23 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 23 L C -0.601 176.265 176.870 -0.006 0.000 0.992 23 L CA -0.776 54.065 54.840 0.001 0.000 0.817 23 L CB 2.890 44.959 42.059 0.016 0.000 1.350 23 L HN -0.091 nan 8.230 nan 0.000 0.411 24 c N 1.881 120.479 118.600 -0.003 0.000 2.366 24 c HA 0.770 5.339 4.570 -0.000 0.000 0.345 24 c C 0.063 174.153 174.090 -0.000 0.000 1.209 24 c CA -0.589 55.737 56.329 -0.005 0.000 2.050 24 c CB 1.350 43.856 42.510 -0.007 0.000 2.359 24 c HN 0.742 nan 8.230 nan 0.000 0.527 25 R N 1.110 121.609 120.500 -0.001 0.000 2.867 25 R HA 0.720 5.059 4.340 -0.000 0.000 0.268 25 R C -1.772 174.527 176.300 -0.002 0.000 1.014 25 R CA -0.129 55.972 56.100 0.002 0.000 0.946 25 R CB 1.679 31.984 30.300 0.009 0.000 1.208 25 R HN 0.691 nan 8.270 nan 0.000 0.477 26 T N 1.441 115.994 114.554 -0.002 0.000 2.928 26 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 26 T C -1.197 173.500 174.700 -0.006 0.000 1.000 26 T CA -0.382 61.714 62.100 -0.006 0.000 0.989 26 T CB 1.653 70.516 68.868 -0.008 0.000 1.005 26 T HN 0.542 nan 8.240 nan 0.000 0.442 27 T N 3.975 118.525 114.554 -0.007 0.000 2.792 27 T HA 0.625 4.974 4.350 -0.000 0.000 0.280 27 T C -0.249 174.443 174.700 -0.013 0.000 0.990 27 T CA -0.499 61.597 62.100 -0.007 0.000 0.960 27 T CB 0.477 69.342 68.868 -0.005 0.000 0.939 27 T HN 0.441 nan 8.240 nan 0.000 0.439 28 I N 3.311 123.872 120.570 -0.014 0.000 2.411 28 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 28 I C -0.273 175.831 176.117 -0.022 0.000 1.012 28 I CA -1.159 60.128 61.300 -0.022 0.000 1.119 28 I CB 1.800 39.785 38.000 -0.025 0.000 1.261 28 I HN 0.303 nan 8.210 nan 0.000 0.448 29 V N 7.335 127.232 119.914 -0.027 0.000 2.394 29 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 29 V C -0.323 175.735 176.094 -0.061 0.000 1.031 29 V CA -0.322 61.961 62.300 -0.029 0.000 0.881 29 V CB 1.470 33.285 31.823 -0.013 0.000 0.982 29 V HN 0.745 nan 8.190 nan 0.000 0.451 30 R N 6.030 126.484 120.500 -0.076 0.000 2.275 30 R HA 0.614 4.954 4.340 -0.000 0.000 0.326 30 R C -0.741 175.462 176.300 -0.162 0.000 0.973 30 R CA -0.500 55.513 56.100 -0.144 0.000 0.854 30 R CB 1.242 31.461 30.300 -0.135 0.000 1.156 30 R HN 0.856 nan 8.270 nan 0.000 0.487 31 L N -0.368 120.736 121.223 -0.200 0.000 2.286 31 L HA 0.840 5.180 4.340 -0.000 0.000 0.265 31 L C -1.148 175.570 176.870 -0.252 0.000 1.012 31 L CA -0.744 54.026 54.840 -0.116 0.000 0.818 31 L CB 1.067 43.116 42.059 -0.017 0.000 1.337 31 L HN 0.291 nan 8.230 nan 0.000 0.438 32 W N -0.588 120.692 121.300 -0.034 0.000 2.844 32 W HA 0.845 5.504 4.660 -0.001 0.000 0.340 32 W C -0.485 176.031 176.519 -0.005 0.000 1.093 32 W CA -0.053 57.279 57.345 -0.021 0.000 1.212 32 W CB 1.927 31.371 29.460 -0.027 0.000 1.422 32 W HN 0.651 nan 8.180 nan 0.000 0.515 33 E N 1.114 121.452 120.200 0.229 0.000 2.393 33 E HA 0.235 4.585 4.350 -0.000 0.000 0.282 33 E C -0.509 176.166 176.600 0.125 0.000 1.096 33 E CA -0.388 56.112 56.400 0.166 0.000 0.866 33 E CB 0.987 30.754 29.700 0.112 0.000 1.232 33 E HN 0.554 nan 8.360 nan 0.000 0.431 34 E N -0.062 120.199 120.200 0.102 0.000 3.582 34 E HA -0.269 4.081 4.350 -0.000 0.000 0.231 34 E C 0.713 177.388 176.600 0.126 0.000 1.450 34 E CA 0.932 57.384 56.400 0.087 0.000 2.201 34 E CB -1.226 28.513 29.700 0.065 0.000 2.094 34 E HN 0.704 nan 8.360 nan 0.000 0.494 35 G N 0.332 109.201 108.800 0.115 0.000 2.422 35 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 35 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 35 G C 0.204 175.266 174.900 0.270 0.000 1.140 35 G CA 1.014 46.207 45.100 0.156 0.000 0.775 35 G HN 0.322 nan 8.290 nan 0.000 0.545 36 E N 0.575 120.879 120.200 0.173 0.000 2.338 36 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 36 E C -0.166 176.393 176.600 -0.068 0.000 1.029 36 E CA -0.279 56.163 56.400 0.071 0.000 0.872 36 E CB 1.131 30.830 29.700 -0.002 0.000 1.015 36 E HN 0.453 nan 8.360 nan 0.000 0.417 37 E N 3.741 123.652 120.200 -0.483 0.000 2.289 37 E HA 0.161 4.511 4.350 -0.000 0.000 0.278 37 E C -1.088 175.197 176.600 -0.525 0.000 1.032 37 E CA -0.471 55.280 56.400 -1.081 0.000 0.854 37 E CB 0.620 29.427 29.700 -1.487 0.000 1.046 37 E HN 0.229 nan 8.360 nan 0.000 0.409 38 L N 3.949 124.898 121.223 -0.456 0.000 2.346 38 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 38 L C -0.616 176.115 176.870 -0.231 0.000 1.006 38 L CA -0.593 54.096 54.840 -0.251 0.000 0.817 38 L CB 1.677 43.641 42.059 -0.157 0.000 1.272 38 L HN 0.855 nan 8.230 nan 0.000 0.421 39 E N 2.857 122.959 120.200 -0.164 0.000 2.212 39 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 39 E C -1.624 174.925 176.600 -0.085 0.000 0.956 39 E CA -0.753 55.571 56.400 -0.126 0.000 0.825 39 E CB 1.890 31.524 29.700 -0.110 0.000 1.167 39 E HN 0.311 nan 8.360 nan 0.000 0.400 40 L N 3.786 124.969 121.223 -0.067 0.000 2.555 40 L HA 0.302 4.642 4.340 -0.000 0.000 0.264 40 L C -1.464 175.384 176.870 -0.036 0.000 0.972 40 L CA -0.515 54.298 54.840 -0.046 0.000 0.876 40 L CB 1.766 43.802 42.059 -0.038 0.000 1.216 40 L HN 0.316 nan 8.230 nan 0.000 0.415 41 V N 3.012 122.907 119.914 -0.032 0.000 2.370 41 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 41 V C 0.059 176.142 176.094 -0.020 0.000 1.023 41 V CA -0.704 61.580 62.300 -0.026 0.000 0.857 41 V CB 1.787 33.594 31.823 -0.026 0.000 0.985 41 V HN 0.677 nan 8.190 nan 0.000 0.443 42 E N 4.002 124.192 120.200 -0.016 0.000 2.195 42 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 42 E C -1.008 175.585 176.600 -0.010 0.000 0.923 42 E CA -0.785 55.608 56.400 -0.012 0.000 0.790 42 E CB 1.732 31.426 29.700 -0.010 0.000 1.155 42 E HN 0.631 nan 8.360 nan 0.000 0.402 43 K N 1.145 121.539 120.400 -0.010 0.000 2.435 43 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 43 K C -1.332 175.264 176.600 -0.008 0.000 0.954 43 K CA -0.719 55.562 56.287 -0.009 0.000 0.820 43 K CB 2.125 34.620 32.500 -0.010 0.000 1.292 43 K HN 0.598 nan 8.250 nan 0.000 0.436 44 S N -0.354 115.341 115.700 -0.008 0.000 2.656 44 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 44 S C -0.747 173.845 174.600 -0.013 0.000 1.110 44 S CA -1.055 57.139 58.200 -0.011 0.000 0.821 44 S CB 0.019 63.214 63.200 -0.009 0.000 1.099 44 S HN 0.654 nan 8.310 nan 0.000 0.471 45 c N 1.496 120.082 118.600 -0.022 0.000 2.727 45 c HA 0.810 5.379 4.570 -0.000 0.000 0.401 45 c C 1.053 175.122 174.090 -0.035 0.000 1.294 45 c CA 0.466 56.776 56.329 -0.033 0.000 2.134 45 c CB 0.316 42.797 42.510 -0.049 0.000 2.724 45 c HN 0.992 nan 8.230 nan 0.000 0.677 46 T N -0.109 114.421 114.554 -0.039 0.000 2.840 46 T HA 0.283 4.633 4.350 -0.000 0.000 0.317 46 T C -0.709 173.974 174.700 -0.027 0.000 1.401 46 T CA -0.560 61.529 62.100 -0.018 0.000 1.028 46 T CB 0.627 69.515 68.868 0.033 0.000 1.317 46 T HN 0.775 nan 8.240 nan 0.000 0.495 47 H N 1.413 120.492 119.070 0.014 0.000 2.929 47 H HA 0.093 4.649 4.556 -0.000 0.000 0.358 47 H C 1.205 176.544 175.328 0.018 0.000 1.111 47 H CA 0.622 56.680 56.048 0.016 0.000 1.409 47 H CB 0.930 30.703 29.762 0.019 0.000 1.373 47 H HN 0.547 nan 8.280 nan 0.000 0.610 48 S N 1.231 117.015 115.700 0.141 0.000 2.555 48 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 48 S C 1.329 175.978 174.600 0.082 0.000 0.978 48 S CA 0.505 58.755 58.200 0.082 0.000 0.934 48 S CB 0.144 63.380 63.200 0.060 0.000 0.766 48 S HN 0.502 nan 8.310 nan 0.000 0.533 49 E N 0.880 121.141 120.200 0.101 0.000 2.474 49 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 49 E C 0.246 176.896 176.600 0.084 0.000 1.039 49 E CA 0.215 56.663 56.400 0.079 0.000 0.881 49 E CB 0.228 29.965 29.700 0.062 0.000 0.970 49 E HN 0.345 nan 8.360 nan 0.000 0.486 50 K N 1.264 121.718 120.400 0.089 0.000 2.180 50 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 50 K C 0.856 177.495 176.600 0.065 0.000 1.014 50 K CA 0.083 56.417 56.287 0.078 0.000 0.913 50 K CB 0.492 33.038 32.500 0.076 0.000 1.008 50 K HN 0.100 nan 8.250 nan 0.000 0.490 51 T N -2.035 112.553 114.554 0.058 0.000 2.843 51 T HA 0.303 4.653 4.350 -0.000 0.000 0.302 51 T C -0.411 174.323 174.700 0.056 0.000 1.232 51 T CA -1.076 61.062 62.100 0.063 0.000 1.009 51 T CB 1.008 69.933 68.868 0.095 0.000 1.254 51 T HN 0.311 nan 8.240 nan 0.000 0.504 52 N N 2.430 121.167 118.700 0.062 0.000 2.356 52 N HA 0.245 4.985 4.740 -0.000 0.000 0.252 52 N C 0.111 175.690 175.510 0.115 0.000 1.241 52 N CA 0.149 53.234 53.050 0.058 0.000 0.861 52 N CB 0.035 38.537 38.487 0.025 0.000 1.075 52 N HN 0.807 nan 8.380 nan 0.000 0.461 53 R N -0.985 119.555 120.500 0.067 0.000 2.629 53 R HA 0.636 4.976 4.340 -0.000 0.000 0.266 53 R C -1.459 174.852 176.300 0.019 0.000 1.051 53 R CA -0.811 55.313 56.100 0.041 0.000 0.895 53 R CB 1.303 31.550 30.300 -0.089 0.000 1.246 53 R HN 0.467 nan 8.270 nan 0.000 0.459 54 T N 1.975 116.542 114.554 0.022 0.000 2.889 54 T HA 0.537 4.886 4.350 -0.000 0.000 0.315 54 T C -1.769 172.945 174.700 0.024 0.000 1.291 54 T CA -0.705 61.408 62.100 0.023 0.000 1.028 54 T CB 1.803 70.693 68.868 0.036 0.000 1.235 54 T HN 0.542 nan 8.240 nan 0.000 0.491 55 L N 3.078 124.326 121.223 0.042 0.000 2.409 55 L HA 0.895 5.235 4.340 -0.000 0.000 0.262 55 L C -1.092 175.846 176.870 0.113 0.000 0.992 55 L CA -0.544 54.345 54.840 0.082 0.000 0.817 55 L CB 2.122 44.239 42.059 0.098 0.000 1.350 55 L HN 0.987 nan 8.230 nan 0.000 0.411 56 S N 2.030 117.828 115.700 0.162 0.000 2.543 56 S HA 0.688 5.157 4.470 -0.000 0.000 0.274 56 S C -1.481 173.269 174.600 0.251 0.000 1.149 56 S CA -0.662 57.619 58.200 0.134 0.000 0.866 56 S CB 1.811 65.043 63.200 0.054 0.000 1.111 56 S HN 0.707 nan 8.310 nan 0.000 0.457 57 Y N -0.817 119.517 120.300 0.056 0.000 2.670 57 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 57 Y C -0.436 175.490 175.900 0.044 0.000 1.185 57 Y CA -1.572 56.556 58.100 0.047 0.000 1.053 57 Y CB 0.758 39.244 38.460 0.042 0.000 1.298 57 Y HN 0.723 nan 8.280 nan 0.000 0.459 58 R N 0.528 121.124 120.500 0.159 0.000 2.537 58 R HA 0.237 4.577 4.340 -0.000 0.000 0.280 58 R C -0.351 175.978 176.300 0.048 0.000 1.058 58 R CA 0.638 56.767 56.100 0.048 0.000 1.057 58 R CB 0.990 31.326 30.300 0.059 0.000 0.973 58 R HN 1.014 nan 8.270 nan 0.000 0.438 59 T N -0.074 114.429 114.554 -0.086 0.000 2.954 59 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 59 T C 0.763 175.374 174.700 -0.149 0.000 0.983 59 T CA 0.625 62.673 62.100 -0.087 0.000 0.941 59 T CB 0.740 69.526 68.868 -0.137 0.000 1.141 59 T HN 0.828 nan 8.240 nan 0.000 0.500 60 G N -0.412 108.259 108.800 -0.215 0.000 4.755 60 G HA2 0.431 4.391 3.960 -0.000 0.000 0.220 60 G HA3 0.431 4.391 3.960 -0.000 0.000 0.220 60 G C 0.750 175.522 174.900 -0.213 0.000 0.675 60 G CA 0.144 45.124 45.100 -0.199 0.000 1.040 60 G HN 1.127 nan 8.290 nan 0.000 0.727 61 L N -1.308 119.795 121.223 -0.199 0.000 3.033 61 L HA -0.083 4.257 4.340 -0.000 0.000 0.444 61 L C 0.727 177.443 176.870 -0.256 0.000 0.734 61 L CA 2.103 56.839 54.840 -0.172 0.000 2.664 61 L CB -2.090 nan 42.059 nan 0.000 1.041 61 L HN 0.449 nan 8.230 nan 0.000 0.631 62 K N 1.802 121.908 120.400 -0.489 0.000 2.205 62 K HA 0.792 5.111 4.320 -0.000 0.000 0.279 62 K C -0.126 176.225 176.600 -0.415 0.000 1.027 62 K CA -0.344 55.455 56.287 -0.812 0.000 0.932 62 K CB 1.554 32.835 32.500 -2.031 0.000 1.032 62 K HN 0.490 nan 8.250 nan 0.000 0.466 63 I N 2.727 123.273 120.570 -0.040 0.000 2.339 63 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 63 I C 0.145 176.338 176.117 0.127 0.000 0.994 63 I CA -0.525 60.783 61.300 0.013 0.000 1.191 63 I CB 1.391 39.419 38.000 0.047 0.000 1.343 63 I HN 0.538 nan 8.210 nan 0.000 0.458 64 T N 5.519 119.991 114.554 -0.138 0.000 2.851 64 T HA 0.376 4.725 4.350 -0.000 0.000 0.298 64 T C 0.315 174.856 174.700 -0.265 0.000 0.977 64 T CA -0.256 61.701 62.100 -0.238 0.000 1.126 64 T CB 0.569 69.031 68.868 -0.677 0.000 0.916 64 T HN 0.787 nan 8.240 nan 0.000 0.529 65 S N 3.783 119.424 115.700 -0.099 0.000 2.546 65 S HA 0.645 5.114 4.470 -0.000 0.000 0.272 65 S C -1.250 173.345 174.600 -0.008 0.000 1.140 65 S CA -1.114 57.064 58.200 -0.036 0.000 0.920 65 S CB 1.070 64.268 63.200 -0.003 0.000 1.083 65 S HN 0.361 nan 8.310 nan 0.000 0.476 66 L N 2.450 123.687 121.223 0.023 0.000 2.325 66 L HA 0.753 5.093 4.340 -0.000 0.000 0.278 66 L C -0.090 176.787 176.870 0.013 0.000 1.023 66 L CA -0.097 54.755 54.840 0.020 0.000 0.811 66 L CB 1.617 43.698 42.059 0.037 0.000 1.249 66 L HN 0.989 nan 8.230 nan 0.000 0.431 67 T N 2.164 116.720 114.554 0.003 0.000 2.993 67 T HA 0.357 4.707 4.350 -0.000 0.000 0.312 67 T C -1.050 173.649 174.700 -0.002 0.000 1.115 67 T CA -0.579 61.522 62.100 0.002 0.000 1.027 67 T CB 2.450 71.317 68.868 -0.002 0.000 1.116 67 T HN 0.581 nan 8.240 nan 0.000 0.464 68 E N 2.142 122.342 120.200 0.000 0.000 2.260 68 E HA 0.648 4.997 4.350 -0.000 0.000 0.266 68 E C -1.143 175.459 176.600 0.004 0.000 0.887 68 E CA -0.785 55.615 56.400 0.000 0.000 0.777 68 E CB 1.433 31.132 29.700 -0.001 0.000 1.205 68 E HN 0.490 nan 8.360 nan 0.000 0.414 69 V N 1.820 121.734 119.914 0.001 0.000 2.914 69 V HA 0.838 4.958 4.120 -0.000 0.000 0.314 69 V C -1.495 174.601 176.094 0.003 0.000 1.084 69 V CA -0.511 61.790 62.300 0.001 0.000 0.963 69 V CB 1.948 33.767 31.823 -0.007 0.000 1.025 69 V HN 0.479 nan 8.190 nan 0.000 0.432 70 V N 3.677 123.595 119.914 0.005 0.000 2.789 70 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 70 V C -0.401 175.696 176.094 0.005 0.000 1.073 70 V CA 0.275 62.580 62.300 0.009 0.000 0.921 70 V CB 1.901 33.736 31.823 0.020 0.000 1.009 70 V HN 1.638 nan 8.190 nan 0.000 0.426 71 c N 1.761 120.363 118.600 0.004 0.000 3.239 71 c HA 0.770 5.340 4.570 -0.000 0.000 0.329 71 c C 0.724 174.814 174.090 0.001 0.000 1.252 71 c CA -0.154 56.176 56.329 0.001 0.000 1.323 71 c CB 1.197 43.705 42.510 -0.003 0.000 1.663 71 c HN 1.071 nan 8.230 nan 0.000 0.487 72 G N 0.692 109.493 108.800 0.001 0.000 3.502 72 G HA2 0.460 4.419 3.960 -0.000 0.000 0.267 72 G HA3 0.460 4.419 3.960 -0.000 0.000 0.267 72 G C -0.171 174.728 174.900 -0.002 0.000 1.090 72 G CA -0.033 45.067 45.100 0.001 0.000 0.795 72 G HN 0.709 nan 8.290 nan 0.000 0.535 73 L N 0.197 121.418 121.223 -0.003 0.000 2.346 73 L HA 0.347 4.686 4.340 -0.000 0.000 0.274 73 L C -0.428 176.439 176.870 -0.005 0.000 1.007 73 L CA -1.164 53.674 54.840 -0.004 0.000 0.818 73 L CB 2.104 44.160 42.059 -0.004 0.000 1.284 73 L HN -0.044 nan 8.230 nan 0.000 0.424 74 D N 3.147 123.544 120.400 -0.005 0.000 2.772 74 D HA -0.062 4.578 4.640 -0.000 0.000 0.227 74 D C 0.876 177.172 176.300 -0.007 0.000 1.114 74 D CA 0.657 54.654 54.000 -0.006 0.000 0.832 74 D CB 0.336 41.132 40.800 -0.006 0.000 1.154 74 D HN 0.490 nan 8.370 nan 0.000 0.514 75 L N 2.309 123.528 121.223 -0.008 0.000 3.976 75 L HA -0.382 3.957 4.340 -0.000 0.000 0.418 75 L C 1.765 178.631 176.870 -0.007 0.000 1.177 75 L CA 0.488 55.324 54.840 -0.008 0.000 0.968 75 L CB -2.623 39.432 42.059 -0.007 0.000 1.933 75 L HN 0.711 nan 8.230 nan 0.000 0.976 76 c N -1.802 116.794 118.600 -0.007 0.000 2.491 76 c HA 0.054 4.623 4.570 -0.000 0.000 0.277 76 c C 1.946 176.032 174.090 -0.007 0.000 1.455 76 c CA 0.442 56.767 56.329 -0.007 0.000 1.758 76 c CB -1.157 41.349 42.510 -0.006 0.000 1.745 76 c HN 0.827 nan 8.230 nan 0.000 0.558 77 N N 0.272 118.968 118.700 -0.008 0.000 2.279 77 N HA 0.051 4.791 4.740 -0.000 0.000 0.226 77 N C 0.085 175.590 175.510 -0.009 0.000 1.126 77 N CA -0.010 53.035 53.050 -0.008 0.000 0.846 77 N CB -0.517 37.966 38.487 -0.008 0.000 1.050 77 N HN 0.778 nan 8.380 nan 0.000 0.502 78 Q N 0.398 120.193 119.800 -0.009 0.000 2.340 78 Q HA 0.451 4.791 4.340 -0.000 0.000 0.249 78 Q C 0.468 176.462 176.000 -0.009 0.000 0.957 78 Q CA 0.589 56.387 55.803 -0.009 0.000 0.882 78 Q CB 0.595 29.328 28.738 -0.008 0.000 1.235 78 Q HN 0.469 nan 8.270 nan 0.000 0.439 79 G N 2.470 111.264 108.800 -0.010 0.000 2.698 79 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 79 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 79 G C -1.038 173.855 174.900 -0.012 0.000 1.345 79 G CA -0.372 44.722 45.100 -0.010 0.000 0.871 79 G HN 0.820 nan 8.290 nan 0.000 0.540 80 N N 0.987 119.680 118.700 -0.012 0.000 2.699 80 N HA 0.517 5.257 4.740 -0.000 0.000 0.232 80 N C 0.241 175.743 175.510 -0.013 0.000 1.027 80 N CA 0.116 53.158 53.050 -0.014 0.000 0.920 80 N CB 1.364 39.842 38.487 -0.016 0.000 1.148 80 N HN 0.853 nan 8.380 nan 0.000 0.509 89 R N 2.860 123.403 120.500 0.071 0.000 2.115 89 R HA -0.029 4.311 4.340 -0.000 0.000 0.239 89 R C 1.250 177.564 176.300 0.024 0.000 1.133 89 R CA 2.064 58.201 56.100 0.063 0.000 0.935 89 R CB -1.006 29.381 30.300 0.146 0.000 0.853 89 R HN 1.417 nan 8.270 nan 0.000 0.433 90 S N -0.921 114.842 115.700 0.104 0.000 3.538 90 S HA -0.334 4.136 4.470 -0.000 0.000 0.640 90 S C -0.827 173.683 174.600 -0.151 0.000 2.388 90 S CA 0.580 58.821 58.200 0.067 0.000 2.560 90 S CB -0.840 62.385 63.200 0.040 0.000 0.328 90 S HN 0.788 nan 8.310 nan 0.000 1.791 91 R N -0.976 119.469 120.500 -0.091 0.000 2.205 91 R HA -0.151 4.189 4.340 -0.000 0.000 0.308 91 R C -0.457 175.598 176.300 -0.408 0.000 1.114 91 R CA 1.701 57.703 56.100 -0.164 0.000 1.049 91 R CB -2.621 27.596 30.300 -0.139 0.000 2.891 91 R HN 0.781 nan 8.270 nan 0.000 0.511 92 Y N 1.785 122.091 120.300 0.011 0.000 2.851 92 Y HA 0.423 4.973 4.550 -0.000 0.000 0.227 92 Y C 0.811 176.720 175.900 0.014 0.000 1.808 92 Y CA -0.719 57.387 58.100 0.010 0.000 1.167 92 Y CB -0.198 38.266 38.460 0.007 0.000 1.215 92 Y HN 0.376 nan 8.280 nan 0.000 0.533 93 L N 2.055 123.412 121.223 0.223 0.000 2.485 93 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 93 L C -0.008 176.921 176.870 0.099 0.000 1.207 93 L CA 0.320 55.234 54.840 0.123 0.000 0.855 93 L CB 0.330 42.449 42.059 0.101 0.000 1.114 93 L HN 0.450 nan 8.230 nan 0.000 0.485 94 E N 3.807 124.049 120.200 0.071 0.000 2.156 94 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 94 E C -1.566 175.071 176.600 0.062 0.000 0.965 94 E CA -0.659 55.777 56.400 0.060 0.000 0.789 94 E CB 0.847 30.573 29.700 0.044 0.000 1.098 94 E HN 0.685 nan 8.360 nan 0.000 0.397 95 c N 4.874 123.513 118.600 0.065 0.000 2.698 95 c HA 0.422 4.992 4.570 -0.000 0.000 0.309 95 c C -0.391 173.740 174.090 0.068 0.000 1.186 95 c CA -1.062 55.307 56.329 0.067 0.000 1.474 95 c CB 0.873 43.425 42.510 0.071 0.000 2.020 95 c HN 0.700 nan 8.230 nan 0.000 0.474 96 I N 2.910 123.520 120.570 0.067 0.000 2.598 96 I HA 0.145 4.314 4.170 -0.000 0.000 0.284 96 I C 0.726 176.879 176.117 0.060 0.000 1.140 96 I CA 1.084 62.422 61.300 0.064 0.000 1.420 96 I CB 0.473 38.505 38.000 0.053 0.000 1.387 96 I HN 0.717 nan 8.210 nan 0.000 0.553 97 S N 6.572 122.312 115.700 0.066 0.000 2.454 97 S HA 0.805 5.275 4.470 -0.000 0.000 0.306 97 S C -0.434 174.204 174.600 0.064 0.000 1.100 97 S CA -0.334 57.915 58.200 0.082 0.000 1.087 97 S CB 0.680 63.949 63.200 0.114 0.000 1.019 97 S HN 0.867 nan 8.310 nan 0.000 0.480 98 c N 0.870 119.499 118.600 0.049 0.000 3.211 98 c HA 0.879 5.449 4.570 -0.000 0.000 0.350 98 c C 1.088 175.169 174.090 -0.015 0.000 1.413 98 c CA -0.117 56.230 56.329 0.029 0.000 1.203 98 c CB 0.300 42.813 42.510 0.006 0.000 1.506 98 c HN 1.806 nan 8.230 nan 0.000 0.448 99 G N 0.361 109.156 108.800 -0.007 0.000 2.213 99 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.226 99 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.226 99 G C 0.283 175.161 174.900 -0.037 0.000 0.992 99 G CA 0.832 45.913 45.100 -0.031 0.000 0.632 99 G HN 2.392 nan 8.290 nan 0.000 0.511 100 S N 0.761 116.472 115.700 0.019 0.000 2.626 100 S HA 0.348 4.818 4.470 -0.000 0.000 0.303 100 S C 1.931 176.593 174.600 0.104 0.000 1.256 100 S CA 1.158 59.448 58.200 0.151 0.000 1.069 100 S CB 0.643 63.990 63.200 0.245 0.000 0.807 100 S HN 1.960 nan 8.310 nan 0.000 0.500 101 S N 4.214 119.984 115.700 0.117 0.000 2.557 101 S HA -0.361 4.109 4.470 -0.000 0.000 0.344 101 S C 1.059 175.699 174.600 0.067 0.000 1.291 101 S CA 2.911 61.166 58.200 0.091 0.000 1.306 101 S CB -1.586 61.675 63.200 0.103 0.000 1.335 101 S HN 0.942 nan 8.310 nan 0.000 0.466 102 D N 1.931 122.369 120.400 0.063 0.000 2.165 102 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 102 D C 1.277 177.599 176.300 0.036 0.000 0.983 102 D CA 1.402 55.427 54.000 0.042 0.000 0.881 102 D CB -0.302 40.517 40.800 0.030 0.000 1.028 102 D HN 0.769 nan 8.370 nan 0.000 0.457 103 M N 0.703 120.325 119.600 0.037 0.000 2.821 103 M HA 0.257 4.737 4.480 -0.000 0.000 0.305 103 M C 0.005 176.322 176.300 0.027 0.000 1.466 103 M CA -0.169 55.148 55.300 0.028 0.000 1.526 103 M CB 0.513 33.129 32.600 0.026 0.000 1.321 103 M HN -0.244 nan 8.290 nan 0.000 0.492 104 S N 2.220 117.934 115.700 0.023 0.000 2.488 104 S HA 0.110 4.580 4.470 -0.000 0.000 0.278 104 S C 1.326 175.925 174.600 -0.001 0.000 1.259 104 S CA -0.656 57.557 58.200 0.021 0.000 1.061 104 S CB 0.372 63.588 63.200 0.028 0.000 0.910 104 S HN 0.921 nan 8.310 nan 0.000 0.491 105 c N 4.361 122.957 118.600 -0.007 0.000 2.397 105 c HA -0.194 4.376 4.570 -0.000 0.000 0.274 105 c C 2.417 176.460 174.090 -0.078 0.000 1.147 105 c CA 1.732 58.035 56.329 -0.043 0.000 1.847 105 c CB -1.632 40.853 42.510 -0.041 0.000 2.170 105 c HN 1.077 nan 8.230 nan 0.000 0.470 106 E N -0.302 119.855 120.200 -0.072 0.000 2.002 106 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 106 E C 2.214 178.780 176.600 -0.056 0.000 1.020 106 E CA 1.624 57.979 56.400 -0.075 0.000 0.856 106 E CB -0.101 29.570 29.700 -0.049 0.000 0.788 106 E HN 0.403 nan 8.360 nan 0.000 0.477 107 R N -0.766 119.716 120.500 -0.030 0.000 2.307 107 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 107 R C 1.431 177.720 176.300 -0.018 0.000 1.000 107 R CA 0.727 56.815 56.100 -0.020 0.000 1.023 107 R CB 0.154 30.451 30.300 -0.006 0.000 0.908 107 R HN 0.230 nan 8.270 nan 0.000 0.473 108 G N 0.051 108.837 108.800 -0.023 0.000 3.234 108 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.221 108 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.221 108 G C 0.049 174.927 174.900 -0.036 0.000 1.229 108 G CA -0.231 44.859 45.100 -0.016 0.000 0.909 108 G HN 0.249 nan 8.290 nan 0.000 0.510 109 R N -1.200 119.263 120.500 -0.062 0.000 3.460 109 R HA -0.298 4.042 4.340 -0.000 0.000 0.602 109 R C 1.336 177.497 176.300 -0.233 0.000 0.241 109 R CA 2.023 58.057 56.100 -0.109 0.000 1.856 109 R CB -0.768 29.553 30.300 0.034 0.000 0.839 109 R HN 0.500 nan 8.270 nan 0.000 0.630 110 H N 0.525 119.596 119.070 0.002 0.000 2.599 110 H HA 0.143 4.699 4.556 -0.000 0.000 0.330 110 H C 0.020 175.355 175.328 0.011 0.000 1.312 110 H CA 0.616 56.668 56.048 0.006 0.000 1.985 110 H CB -0.008 29.756 29.762 0.004 0.000 1.570 110 H HN 0.382 nan 8.280 nan 0.000 0.647 111 Q N 1.301 121.199 119.800 0.163 0.000 2.486 111 Q HA -0.104 4.236 4.340 -0.000 0.000 0.277 111 Q C -0.234 175.810 176.000 0.074 0.000 1.324 111 Q CA 0.295 56.150 55.803 0.085 0.000 0.738 111 Q CB -0.844 27.929 28.738 0.058 0.000 0.849 111 Q HN 0.588 nan 8.270 nan 0.000 0.311 112 S N 1.537 117.275 115.700 0.064 0.000 2.681 112 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 112 S C -0.347 174.284 174.600 0.051 0.000 1.209 112 S CA -0.855 57.381 58.200 0.059 0.000 0.988 112 S CB 1.975 65.206 63.200 0.051 0.000 1.006 112 S HN 0.613 nan 8.310 nan 0.000 0.558 113 L N 0.303 121.560 121.223 0.056 0.000 2.464 113 L HA 0.513 4.852 4.340 -0.000 0.000 0.266 113 L C -1.110 175.796 176.870 0.060 0.000 0.965 113 L CA -0.260 54.613 54.840 0.056 0.000 0.833 113 L CB 2.108 44.209 42.059 0.070 0.000 1.296 113 L HN 0.869 nan 8.230 nan 0.000 0.405 114 Q N 3.401 123.233 119.800 0.055 0.000 2.337 114 Q HA 0.398 4.738 4.340 -0.000 0.000 0.255 114 Q C -0.669 175.388 176.000 0.095 0.000 0.997 114 Q CA -0.310 55.532 55.803 0.066 0.000 0.925 114 Q CB 0.747 29.510 28.738 0.041 0.000 1.212 114 Q HN 0.779 nan 8.270 nan 0.000 0.436 115 c N 2.963 121.635 118.600 0.120 0.000 2.563 115 c HA -0.009 4.560 4.570 -0.000 0.000 0.411 115 c C 1.425 175.646 174.090 0.218 0.000 1.386 115 c CA 0.004 56.415 56.329 0.137 0.000 1.703 115 c CB -0.314 42.268 42.510 0.120 0.000 2.596 115 c HN 0.857 nan 8.230 nan 0.000 0.605 116 R N 1.227 121.827 120.500 0.166 0.000 2.359 116 R HA 0.147 4.487 4.340 -0.000 0.000 0.231 116 R C 0.398 176.799 176.300 0.168 0.000 0.913 116 R CA 0.188 56.414 56.100 0.209 0.000 1.075 116 R CB 0.234 30.606 30.300 0.120 0.000 1.087 116 R HN 0.677 nan 8.270 nan 0.000 0.515 117 S N 0.538 116.224 115.700 -0.023 0.000 2.548 117 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 117 S C -2.221 171.978 174.600 -0.668 0.000 1.129 117 S CA -1.629 56.352 58.200 -0.365 0.000 0.931 117 S CB 1.999 65.088 63.200 -0.184 0.000 1.068 117 S HN -0.173 nan 8.310 nan 0.000 0.480 118 P HA -0.009 nan 4.420 nan 0.000 0.222 118 P C 0.663 177.772 177.300 -0.319 0.000 1.147 118 P CA 1.025 63.672 63.100 -0.755 0.000 0.790 118 P CB 0.169 31.489 31.700 -0.634 0.000 0.780 119 E N -0.020 119.996 120.200 -0.306 0.000 2.274 119 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 119 E C 0.639 177.160 176.600 -0.130 0.000 0.996 119 E CA 0.424 56.655 56.400 -0.281 0.000 0.840 119 E CB -0.417 29.023 29.700 -0.434 0.000 0.772 119 E HN 0.475 nan 8.360 nan 0.000 0.491 120 E N 1.061 121.216 120.200 -0.075 0.000 2.398 120 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 120 E C 0.025 176.666 176.600 0.069 0.000 1.046 120 E CA 0.259 56.682 56.400 0.039 0.000 0.908 120 E CB 0.640 30.357 29.700 0.028 0.000 0.963 120 E HN 0.167 nan 8.360 nan 0.000 0.431 121 Q N 0.669 120.529 119.800 0.100 0.000 2.814 121 Q HA 0.424 4.764 4.340 -0.000 0.000 0.283 121 Q C -0.929 175.111 176.000 0.067 0.000 1.071 121 Q CA -0.963 54.890 55.803 0.083 0.000 0.849 121 Q CB 1.500 30.291 28.738 0.088 0.000 1.437 121 Q HN 0.498 nan 8.270 nan 0.000 0.492 122 c N 1.772 120.407 118.600 0.060 0.000 2.394 122 c HA 0.414 4.984 4.570 -0.000 0.000 0.362 122 c C -0.146 173.971 174.090 0.045 0.000 1.268 122 c CA -0.613 55.749 56.329 0.056 0.000 1.828 122 c CB -0.804 41.740 42.510 0.057 0.000 2.442 122 c HN 0.463 nan 8.230 nan 0.000 0.549 123 L N 3.490 124.737 121.223 0.041 0.000 2.309 123 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 123 L C -0.400 176.489 176.870 0.032 0.000 1.036 123 L CA 0.540 55.395 54.840 0.025 0.000 0.806 123 L CB 1.628 43.695 42.059 0.013 0.000 1.220 123 L HN 0.664 nan 8.230 nan 0.000 0.429 124 D N 2.405 122.828 120.400 0.039 0.000 2.542 124 D HA 0.356 4.996 4.640 -0.000 0.000 0.252 124 D C -1.274 175.058 176.300 0.054 0.000 1.222 124 D CA -0.087 53.946 54.000 0.055 0.000 0.895 124 D CB 2.097 42.950 40.800 0.088 0.000 1.207 124 D HN 0.193 nan 8.370 nan 0.000 0.558 125 V N 4.367 124.290 119.914 0.015 0.000 2.540 125 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 125 V C -1.384 174.680 176.094 -0.050 0.000 1.035 125 V CA -0.517 61.769 62.300 -0.023 0.000 0.873 125 V CB 1.667 33.454 31.823 -0.060 0.000 0.992 125 V HN 0.341 nan 8.190 nan 0.000 0.428 126 V N 5.440 125.295 119.914 -0.099 0.000 2.760 126 V HA 0.832 4.951 4.120 -0.000 0.000 0.309 126 V C -0.595 175.300 176.094 -0.332 0.000 1.077 126 V CA 0.197 62.355 62.300 -0.236 0.000 0.910 126 V CB 2.502 34.245 31.823 -0.132 0.000 1.008 126 V HN 1.031 nan 8.190 nan 0.000 0.424 127 T N 5.951 120.274 114.554 -0.386 0.000 2.879 127 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 127 T C -1.379 173.078 174.700 -0.404 0.000 0.993 127 T CA -0.213 61.639 62.100 -0.413 0.000 0.975 127 T CB 0.451 69.122 68.868 -0.330 0.000 0.981 127 T HN 0.927 nan 8.240 nan 0.000 0.439 128 H N 2.807 121.575 119.070 -0.502 0.000 2.689 128 H HA 0.289 4.845 4.556 -0.000 0.000 0.346 128 H C -1.336 173.853 175.328 -0.231 0.000 1.037 128 H CA -0.691 55.249 56.048 -0.180 0.000 1.234 128 H CB 1.108 30.951 29.762 0.135 0.000 1.572 128 H HN 0.505 nan 8.280 nan 0.000 0.524 129 W N 6.676 127.743 121.300 -0.388 0.000 2.361 129 W HA 0.209 4.869 4.660 -0.001 0.000 0.309 129 W C 0.670 176.879 176.519 -0.517 0.000 1.122 129 W CA -0.526 56.622 57.345 -0.329 0.000 1.208 129 W CB 1.159 30.552 29.460 -0.111 0.000 1.246 129 W HN 0.668 nan 8.180 nan 0.000 0.490 130 I N 1.067 121.552 120.570 -0.142 0.000 2.716 130 I HA -0.185 3.985 4.170 -0.000 0.000 0.259 130 I C 1.492 177.639 176.117 0.050 0.000 1.172 130 I CA 0.621 61.863 61.300 -0.096 0.000 1.478 130 I CB -0.200 37.804 38.000 0.007 0.000 1.104 130 I HN 0.309 nan 8.210 nan 0.000 0.439 141 D N 1.672 122.268 120.400 0.325 0.000 2.399 141 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 141 D C 0.333 176.708 176.300 0.125 0.000 1.133 141 D CA 0.370 54.536 54.000 0.276 0.000 0.890 141 D CB 1.061 42.035 40.800 0.289 0.000 1.201 141 D HN 0.164 nan 8.370 nan 0.000 0.432 142 R N 1.387 121.847 120.500 -0.066 0.000 2.437 142 R HA 0.381 4.721 4.340 -0.000 0.000 0.310 142 R C -1.153 174.916 176.300 -0.385 0.000 0.955 142 R CA -0.692 55.340 56.100 -0.114 0.000 0.851 142 R CB 0.601 30.878 30.300 -0.039 0.000 1.161 142 R HN 0.486 nan 8.270 nan 0.000 0.446 143 H N 3.652 122.718 119.070 -0.007 0.000 2.823 143 H HA 0.356 4.912 4.556 -0.000 0.000 0.332 143 H C -1.232 174.055 175.328 -0.068 0.000 0.980 143 H CA -0.519 55.509 56.048 -0.033 0.000 1.286 143 H CB 1.804 31.553 29.762 -0.022 0.000 1.541 143 H HN 0.310 nan 8.280 nan 0.000 0.521 144 L N 3.446 124.665 121.223 -0.006 0.000 2.385 144 L HA 0.622 4.961 4.340 -0.000 0.000 0.273 144 L C -1.012 175.824 176.870 -0.055 0.000 0.990 144 L CA -0.513 54.266 54.840 -0.102 0.000 0.821 144 L CB 1.134 43.053 42.059 -0.233 0.000 1.279 144 L HN 0.572 nan 8.230 nan 0.000 0.412 145 R N 3.545 124.018 120.500 -0.045 0.000 2.686 145 R HA 0.883 5.222 4.340 -0.000 0.000 0.286 145 R C -0.553 175.764 176.300 0.029 0.000 0.969 145 R CA -0.660 55.441 56.100 0.002 0.000 0.898 145 R CB 2.097 32.408 30.300 0.018 0.000 1.183 145 R HN 0.842 nan 8.270 nan 0.000 0.456 146 G N 0.631 109.467 108.800 0.060 0.000 2.450 146 G HA2 0.272 4.232 3.960 -0.000 0.000 0.273 146 G HA3 0.272 4.232 3.960 -0.000 0.000 0.273 146 G C -1.265 173.693 174.900 0.096 0.000 1.221 146 G CA -0.465 44.703 45.100 0.113 0.000 0.900 146 G HN 0.595 nan 8.290 nan 0.000 0.483 147 c N -0.345 118.322 118.600 0.111 0.000 2.335 147 c HA 1.042 5.612 4.570 -0.000 0.000 0.363 147 c C 0.870 175.008 174.090 0.081 0.000 1.198 147 c CA 0.870 57.252 56.329 0.089 0.000 2.279 147 c CB 0.601 43.163 42.510 0.087 0.000 2.334 147 c HN 1.759 nan 8.230 nan 0.000 0.559 148 G N 0.117 108.959 108.800 0.070 0.000 2.328 148 G HA2 0.431 4.391 3.960 -0.000 0.000 0.299 148 G HA3 0.431 4.391 3.960 -0.000 0.000 0.299 148 G C -2.240 172.717 174.900 0.094 0.000 1.435 148 G CA -0.515 44.622 45.100 0.062 0.000 0.865 148 G HN 0.727 nan 8.290 nan 0.000 0.601 149 Y N 0.180 120.440 120.300 -0.067 0.000 2.406 149 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 149 Y C -1.473 174.340 175.900 -0.144 0.000 0.975 149 Y CA -1.145 56.901 58.100 -0.089 0.000 1.056 149 Y CB 1.708 40.120 38.460 -0.080 0.000 1.210 149 Y HN 0.586 nan 8.280 nan 0.000 0.448 150 L N 7.324 127.924 121.223 -1.039 0.000 2.388 150 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 150 L C -2.492 173.736 176.870 -1.069 0.000 0.998 150 L CA -2.901 51.383 54.840 -0.927 0.000 0.817 150 L CB 1.809 43.441 42.059 -0.711 0.000 1.338 150 L HN 0.572 nan 8.230 nan 0.000 0.414 151 P HA 0.240 nan 4.420 nan 0.000 0.264 151 P C 0.551 177.565 177.300 -0.476 0.000 1.183 151 P CA 0.741 63.591 63.100 -0.416 0.000 0.763 151 P CB 0.515 32.076 31.700 -0.231 0.000 0.807 152 G N 1.311 109.970 108.800 -0.236 0.000 2.160 152 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 152 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 152 G C -0.019 174.803 174.900 -0.131 0.000 1.022 152 G CA -0.391 44.638 45.100 -0.118 0.000 0.741 152 G HN 0.666 nan 8.290 nan 0.000 0.508 153 c N 1.976 120.468 118.600 -0.180 0.000 2.329 153 c HA 0.755 5.325 4.570 -0.000 0.000 0.329 153 c C -0.898 173.197 174.090 0.008 0.000 1.275 153 c CA -1.201 55.050 56.329 -0.130 0.000 1.726 153 c CB 1.431 43.775 42.510 -0.276 0.000 2.291 153 c HN 0.526 nan 8.230 nan 0.000 0.514 154 P HA 0.690 nan 4.420 nan 0.000 0.279 154 P C -0.269 177.031 177.300 -0.001 0.000 1.276 154 P CA 0.247 63.351 63.100 0.007 0.000 0.801 154 P CB 1.200 32.919 31.700 0.033 0.000 1.127 155 G N -1.113 107.685 108.800 -0.003 0.000 2.336 155 G HA2 0.361 4.321 3.960 -0.000 0.000 0.300 155 G HA3 0.361 4.321 3.960 -0.000 0.000 0.300 155 G C -1.707 173.183 174.900 -0.017 0.000 1.375 155 G CA -0.580 44.520 45.100 0.000 0.000 0.885 155 G HN 0.443 nan 8.290 nan 0.000 0.599 156 S N -0.043 115.645 115.700 -0.019 0.000 2.472 156 S HA 0.745 5.215 4.470 -0.000 0.000 0.303 156 S C -0.304 174.117 174.600 -0.299 0.000 1.099 156 S CA -0.679 57.457 58.200 -0.106 0.000 1.077 156 S CB 1.396 64.687 63.200 0.152 0.000 1.031 156 S HN 0.613 nan 8.310 nan 0.000 0.487 157 N N 0.394 118.698 118.700 -0.660 0.000 2.249 157 N HA 0.809 5.549 4.740 -0.000 0.000 0.296 157 N C -0.415 174.639 175.510 -0.760 0.000 1.051 157 N CA -0.686 52.066 53.050 -0.497 0.000 0.815 157 N CB 2.228 40.531 38.487 -0.308 0.000 1.487 157 N HN 0.787 nan 8.380 nan 0.000 0.475 158 G N 0.158 108.767 108.800 -0.320 0.000 2.466 158 G HA2 0.515 4.474 3.960 -0.000 0.000 0.291 158 G HA3 0.515 4.474 3.960 -0.000 0.000 0.291 158 G C -2.332 172.725 174.900 0.261 0.000 1.460 158 G CA -0.662 44.400 45.100 -0.064 0.000 0.791 158 G HN 0.393 nan 8.290 nan 0.000 0.505 159 F N 0.915 121.004 119.950 0.231 0.000 2.578 159 F HA 0.833 5.359 4.527 -0.001 0.000 0.311 159 F C -0.675 175.404 175.800 0.466 0.000 1.094 159 F CA -0.769 57.405 58.000 0.289 0.000 0.923 159 F CB 2.236 41.388 39.000 0.254 0.000 1.230 159 F HN 0.971 nan 8.300 nan 0.000 0.450 160 H N 2.833 121.458 119.070 -0.742 0.000 2.996 160 H HA 0.691 5.247 4.556 -0.000 0.000 0.368 160 H C -1.772 173.028 175.328 -0.879 0.000 1.185 160 H CA -0.831 54.823 56.048 -0.657 0.000 1.160 160 H CB 1.600 31.264 29.762 -0.163 0.000 1.820 160 H HN 0.685 nan 8.280 nan 0.000 0.547 161 N N 1.376 119.798 118.700 -0.465 0.000 3.343 161 N HA 0.160 4.900 4.740 -0.000 0.000 0.330 161 N C -0.042 175.483 175.510 0.026 0.000 1.560 161 N CA -0.996 51.907 53.050 -0.245 0.000 0.752 161 N CB 0.186 38.612 38.487 -0.101 0.000 1.863 161 N HN 0.604 nan 8.380 nan 0.000 0.636 162 N N -0.978 117.755 118.700 0.055 0.000 2.443 162 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 162 N C -0.259 175.350 175.510 0.165 0.000 1.037 162 N CA 1.248 54.402 53.050 0.173 0.000 0.896 162 N CB -0.112 38.588 38.487 0.355 0.000 0.959 162 N HN 0.559 nan 8.380 nan 0.000 0.442 163 D N -2.668 117.829 120.400 0.161 0.000 2.463 163 D HA 0.136 4.776 4.640 -0.000 0.000 0.237 163 D C -0.160 176.222 176.300 0.136 0.000 1.013 163 D CA 0.618 54.726 54.000 0.180 0.000 0.910 163 D CB 0.579 41.520 40.800 0.234 0.000 1.080 163 D HN -0.045 nan 8.370 nan 0.000 0.498 164 T N -0.321 114.310 114.554 0.128 0.000 2.907 164 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 164 T C -1.461 173.282 174.700 0.071 0.000 1.043 164 T CA -0.683 61.410 62.100 -0.011 0.000 1.003 164 T CB 1.927 70.889 68.868 0.157 0.000 1.084 164 T HN 0.015 nan 8.240 nan 0.000 0.483 165 F N 2.513 122.254 119.950 -0.347 0.000 2.573 165 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 165 F C -1.246 174.334 175.800 -0.368 0.000 1.148 165 F CA -0.760 57.137 58.000 -0.173 0.000 0.940 165 F CB 1.256 40.253 39.000 -0.005 0.000 1.214 165 F HN 0.552 nan 8.300 nan 0.000 0.448 166 H N 6.648 125.606 119.070 -0.187 0.000 2.689 166 H HA 0.424 4.980 4.556 -0.000 0.000 0.346 166 H C -1.743 173.392 175.328 -0.321 0.000 1.037 166 H CA -0.716 55.116 56.048 -0.360 0.000 1.234 166 H CB 2.389 32.004 29.762 -0.245 0.000 1.572 166 H HN 0.695 nan 8.280 nan 0.000 0.524 167 F N 2.764 122.451 119.950 -0.437 0.000 2.574 167 F HA 0.435 4.961 4.527 -0.001 0.000 0.313 167 F C -1.541 174.160 175.800 -0.164 0.000 1.130 167 F CA -0.685 57.148 58.000 -0.279 0.000 0.936 167 F CB 1.736 40.528 39.000 -0.347 0.000 1.219 167 F HN 0.369 nan 8.300 nan 0.000 0.445 168 L N 6.435 127.440 121.223 -0.364 0.000 2.406 168 L HA 0.552 4.891 4.340 -0.000 0.000 0.272 168 L C -1.482 175.270 176.870 -0.195 0.000 0.980 168 L CA -0.476 54.257 54.840 -0.178 0.000 0.831 168 L CB 1.392 43.358 42.059 -0.156 0.000 1.253 168 L HN 0.608 nan 8.230 nan 0.000 0.406 169 K N 4.661 125.068 120.400 0.013 0.000 2.345 169 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 169 K C -1.471 175.146 176.600 0.028 0.000 0.934 169 K CA -0.594 55.726 56.287 0.055 0.000 0.801 169 K CB 1.543 34.178 32.500 0.226 0.000 1.137 169 K HN 0.789 nan 8.250 nan 0.000 0.424 170 c N 1.776 120.379 118.600 0.004 0.000 2.563 170 c HA 0.867 5.437 4.570 -0.000 0.000 0.314 170 c C -0.058 174.047 174.090 0.026 0.000 1.199 170 c CA -1.167 55.165 56.329 0.006 0.000 1.564 170 c CB -0.763 41.725 42.510 -0.036 0.000 2.173 170 c HN 0.926 nan 8.230 nan 0.000 0.485 171 c N 2.329 120.953 118.600 0.041 0.000 3.173 171 c HA 0.804 5.373 4.570 -0.000 0.000 0.310 171 c C -0.018 174.103 174.090 0.052 0.000 1.306 171 c CA -0.485 55.872 56.329 0.047 0.000 1.426 171 c CB 1.672 44.214 42.510 0.052 0.000 1.800 171 c HN 0.964 nan 8.230 nan 0.000 0.470 172 N N -0.041 118.690 118.700 0.052 0.000 2.389 172 N HA 0.218 4.957 4.740 -0.000 0.000 0.260 172 N C -0.139 175.401 175.510 0.050 0.000 1.191 172 N CA -0.032 53.051 53.050 0.055 0.000 0.885 172 N CB 0.011 38.532 38.487 0.058 0.000 1.162 172 N HN 0.986 nan 8.380 nan 0.000 0.512 173 T N -3.271 111.311 114.554 0.048 0.000 2.940 173 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 173 T C -0.013 174.715 174.700 0.046 0.000 1.033 173 T CA -0.603 61.524 62.100 0.044 0.000 1.033 173 T CB 0.993 69.884 68.868 0.039 0.000 1.079 173 T HN 0.069 nan 8.240 nan 0.000 0.496 174 T N 2.478 117.058 114.554 0.043 0.000 2.866 174 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 174 T C 0.576 175.303 174.700 0.045 0.000 1.005 174 T CA -0.156 61.970 62.100 0.044 0.000 1.162 174 T CB -0.247 68.642 68.868 0.035 0.000 0.968 174 T HN 0.791 nan 8.240 nan 0.000 0.530 175 K N -0.030 120.401 120.400 0.051 0.000 2.948 175 K HA -0.246 4.074 4.320 -0.000 0.000 0.253 175 K C 1.466 178.100 176.600 0.057 0.000 0.970 175 K CA 0.664 56.985 56.287 0.058 0.000 0.716 175 K CB -2.279 30.258 32.500 0.061 0.000 1.249 175 K HN 0.959 nan 8.250 nan 0.000 0.483 176 c N -0.320 118.312 118.600 0.052 0.000 2.491 176 c HA 0.015 4.585 4.570 -0.000 0.000 0.277 176 c C 1.557 175.678 174.090 0.052 0.000 1.455 176 c CA 0.282 56.641 56.329 0.050 0.000 1.758 176 c CB -0.918 41.621 42.510 0.048 0.000 1.745 176 c HN 0.586 nan 8.230 nan 0.000 0.558 177 N N 0.707 119.439 118.700 0.053 0.000 2.276 177 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 177 N C -0.044 175.489 175.510 0.040 0.000 1.127 177 N CA -0.034 53.045 53.050 0.049 0.000 0.834 177 N CB -0.510 38.007 38.487 0.050 0.000 1.014 177 N HN 0.754 nan 8.380 nan 0.000 0.491 178 E N 0.014 120.244 120.200 0.051 0.000 2.373 178 E HA 0.496 4.846 4.350 -0.000 0.000 0.263 178 E C 0.172 176.790 176.600 0.029 0.000 1.073 178 E CA 0.115 56.549 56.400 0.057 0.000 0.894 178 E CB 0.560 30.329 29.700 0.115 0.000 1.008 178 E HN 0.439 nan 8.360 nan 0.000 0.420 179 G N 2.821 111.616 108.800 -0.008 0.000 2.353 179 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.424 179 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.424 179 G C -2.781 172.078 174.900 -0.067 0.000 1.320 179 G CA -1.087 44.001 45.100 -0.021 0.000 0.995 179 G HN 0.533 nan 8.290 nan 0.000 0.580 180 P HA 0.546 nan 4.420 nan 0.000 0.275 180 P C 0.242 177.478 177.300 -0.107 0.000 1.228 180 P CA -0.574 62.472 63.100 -0.089 0.000 0.786 180 P CB 0.388 32.044 31.700 -0.073 0.000 0.927 181 I N 1.816 122.292 120.570 -0.156 0.000 3.015 181 I HA -0.185 3.984 4.170 -0.000 0.000 0.309 181 I C 0.764 176.799 176.117 -0.137 0.000 1.229 181 I CA 0.515 61.682 61.300 -0.222 0.000 1.430 181 I CB -0.647 37.126 38.000 -0.379 0.000 1.347 181 I HN 0.264 nan 8.210 nan 0.000 0.544 182 L N 7.883 129.065 121.223 -0.068 0.000 2.410 182 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 182 L C -0.162 176.722 176.870 0.023 0.000 1.144 182 L CA 0.755 55.570 54.840 -0.042 0.000 0.863 182 L CB 0.091 42.120 42.059 -0.050 0.000 1.140 182 L HN 0.485 nan 8.230 nan 0.000 0.463 183 E N 3.626 123.790 120.200 -0.059 0.000 2.367 183 E HA 0.230 4.579 4.350 -0.000 0.000 0.273 183 E C 0.478 176.901 176.600 -0.295 0.000 0.903 183 E CA -0.641 55.696 56.400 -0.106 0.000 0.764 183 E CB 1.979 31.575 29.700 -0.174 0.000 1.252 183 E HN 0.742 nan 8.360 nan 0.000 0.446 184 L N 1.598 122.485 121.223 -0.559 0.000 2.046 184 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 184 L C 1.976 178.556 176.870 -0.482 0.000 1.077 184 L CA 1.462 55.805 54.840 -0.828 0.000 0.747 184 L CB 0.040 41.493 42.059 -1.010 0.000 0.896 184 L HN 0.522 nan 8.230 nan 0.000 0.432 185 E N -0.598 119.405 120.200 -0.328 0.000 2.153 185 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 185 E C 1.342 177.833 176.600 -0.182 0.000 0.988 185 E CA 0.967 57.236 56.400 -0.219 0.000 0.811 185 E CB -0.716 28.893 29.700 -0.152 0.000 0.746 185 E HN 0.574 nan 8.360 nan 0.000 0.466 186 N N 0.507 119.096 118.700 -0.186 0.000 2.494 186 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 186 N C -0.055 175.363 175.510 -0.154 0.000 1.076 186 N CA 0.156 53.118 53.050 -0.146 0.000 0.908 186 N CB 0.124 38.534 38.487 -0.127 0.000 0.967 186 N HN 0.104 nan 8.380 nan 0.000 0.449 187 L N 3.720 124.818 121.223 -0.209 0.000 2.315 187 L HA 0.258 4.597 4.340 -0.000 0.000 0.283 187 L C -1.831 174.951 176.870 -0.146 0.000 1.089 187 L CA -2.115 52.611 54.840 -0.190 0.000 0.833 187 L CB 0.353 42.257 42.059 -0.259 0.000 1.170 187 L HN -0.045 nan 8.230 nan 0.000 0.442 188 P HA -0.027 nan 4.420 nan 0.000 0.269 188 P C -0.719 176.546 177.300 -0.058 0.000 1.215 188 P CA -0.415 62.646 63.100 -0.066 0.000 0.780 188 P CB 0.565 32.241 31.700 -0.041 0.000 0.898 189 Q N 1.899 121.671 119.800 -0.047 0.000 2.293 189 Q HA 0.079 4.418 4.340 -0.000 0.000 0.263 189 Q C 0.525 176.519 176.000 -0.010 0.000 1.002 189 Q CA -0.347 55.439 55.803 -0.029 0.000 0.910 189 Q CB 0.222 28.944 28.738 -0.027 0.000 1.185 189 Q HN 0.443 nan 8.270 nan 0.000 0.401 190 N N 1.948 120.651 118.700 0.006 0.000 2.374 190 N HA 0.228 4.968 4.740 -0.000 0.000 0.284 190 N C 1.009 176.523 175.510 0.008 0.000 1.280 190 N CA -0.008 53.049 53.050 0.013 0.000 0.963 190 N CB 0.005 38.509 38.487 0.028 0.000 1.141 190 N HN 0.438 nan 8.380 nan 0.000 0.565 191 G N -0.984 107.821 108.800 0.008 0.000 2.453 191 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 191 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 191 G C 0.654 175.552 174.900 -0.003 0.000 1.201 191 G CA 0.643 45.744 45.100 0.002 0.000 0.784 191 G HN 0.469 nan 8.290 nan 0.000 0.545 192 R N 0.581 121.079 120.500 -0.002 0.000 2.861 192 R HA 0.318 4.657 4.340 -0.000 0.000 0.268 192 R C 0.307 176.586 176.300 -0.035 0.000 1.027 192 R CA 0.347 56.437 56.100 -0.016 0.000 1.163 192 R CB 0.206 30.499 30.300 -0.011 0.000 1.060 192 R HN 0.565 nan 8.270 nan 0.000 0.483 193 Q N 0.428 120.189 119.800 -0.065 0.000 2.284 193 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 193 Q C -1.384 174.512 176.000 -0.174 0.000 1.026 193 Q CA -0.765 54.971 55.803 -0.111 0.000 0.831 193 Q CB 1.602 30.274 28.738 -0.110 0.000 1.322 193 Q HN 0.489 nan 8.270 nan 0.000 0.419 194 c N 1.057 119.526 118.600 -0.218 0.000 2.971 194 c HA 0.613 5.183 4.570 -0.000 0.000 0.310 194 c C -0.604 173.277 174.090 -0.348 0.000 1.285 194 c CA -0.780 55.404 56.329 -0.243 0.000 1.593 194 c CB 0.837 43.265 42.510 -0.137 0.000 2.076 194 c HN 0.853 nan 8.230 nan 0.000 0.472 195 Y N 1.014 121.223 120.300 -0.152 0.000 2.411 195 Y HA 0.384 4.934 4.550 -0.000 0.000 0.333 195 Y C 0.988 176.704 175.900 -0.307 0.000 1.186 195 Y CA 0.678 58.634 58.100 -0.240 0.000 1.381 195 Y CB 0.629 38.959 38.460 -0.217 0.000 1.273 195 Y HN 0.650 nan 8.280 nan 0.000 0.546 196 S N 2.931 118.410 115.700 -0.368 0.000 2.502 196 S HA 0.827 5.297 4.470 -0.000 0.000 0.304 196 S C -0.969 173.394 174.600 -0.396 0.000 1.097 196 S CA -0.400 57.547 58.200 -0.422 0.000 1.045 196 S CB 0.107 62.941 63.200 -0.610 0.000 1.019 196 S HN 0.971 nan 8.310 nan 0.000 0.481 197 c N 3.005 121.514 118.600 -0.152 0.000 3.275 197 c HA 0.893 5.462 4.570 -0.000 0.000 0.345 197 c C -1.968 172.111 174.090 -0.019 0.000 1.257 197 c CA -1.098 55.184 56.329 -0.079 0.000 1.203 197 c CB 0.365 42.816 42.510 -0.098 0.000 1.492 197 c HN 1.102 nan 8.230 nan 0.000 0.484 198 K N 2.310 122.702 120.400 -0.013 0.000 2.468 198 K HA 1.013 5.333 4.320 -0.000 0.000 0.252 198 K C -0.041 176.436 176.600 -0.205 0.000 0.932 198 K CA 0.410 56.653 56.287 -0.075 0.000 0.794 198 K CB 1.593 34.173 32.500 0.133 0.000 1.241 198 K HN 2.800 nan 8.250 nan 0.000 0.428 199 G N 1.089 109.516 108.800 -0.622 0.000 2.302 199 G HA2 0.027 3.986 3.960 -0.000 0.000 0.264 199 G HA3 0.027 3.986 3.960 -0.000 0.000 0.264 199 G C -1.497 173.077 174.900 -0.544 0.000 1.335 199 G CA -0.962 43.804 45.100 -0.557 0.000 0.982 199 G HN 0.650 nan 8.290 nan 0.000 0.473 200 Q N -0.230 119.450 119.800 -0.200 0.000 2.318 200 Q HA 0.511 4.851 4.340 -0.000 0.000 0.222 200 Q C 1.489 177.390 176.000 -0.165 0.000 1.003 200 Q CA -0.005 55.717 55.803 -0.136 0.000 0.936 200 Q CB 1.120 29.833 28.738 -0.041 0.000 1.204 200 Q HN 0.504 nan 8.270 nan 0.000 0.524 201 S N 0.086 115.693 115.700 -0.155 0.000 2.399 201 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 201 S C 1.858 176.353 174.600 -0.175 0.000 1.022 201 S CA 1.822 59.934 58.200 -0.146 0.000 0.983 201 S CB -0.408 62.723 63.200 -0.114 0.000 0.803 201 S HN 0.841 nan 8.310 nan 0.000 0.480 202 T N -0.420 113.961 114.554 -0.288 0.000 3.014 202 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 202 T C 1.258 175.735 174.700 -0.371 0.000 1.078 202 T CA 0.927 62.789 62.100 -0.395 0.000 1.135 202 T CB -0.264 68.236 68.868 -0.614 0.000 0.895 202 T HN 0.637 nan 8.240 nan 0.000 0.480 203 H N 0.374 119.424 119.070 -0.032 0.000 2.451 203 H HA 0.492 5.047 4.556 -0.000 0.000 0.240 203 H C 2.677 177.987 175.328 -0.030 0.000 1.071 203 H CA -0.160 55.874 56.048 -0.023 0.000 1.477 203 H CB -0.551 29.204 29.762 -0.013 0.000 1.376 203 H HN 0.261 nan 8.280 nan 0.000 0.549 204 G N -0.050 108.807 108.800 0.095 0.000 2.442 204 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 204 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 204 G C 1.056 175.939 174.900 -0.028 0.000 1.141 204 G CA 1.364 46.476 45.100 0.021 0.000 0.763 204 G HN 0.480 nan 8.290 nan 0.000 0.554 205 c N 1.113 119.665 118.600 -0.081 0.000 2.881 205 c HA 0.366 4.935 4.570 -0.000 0.000 0.290 205 c C 2.727 176.753 174.090 -0.105 0.000 1.362 205 c CA -0.288 55.977 56.329 -0.108 0.000 1.757 205 c CB -0.898 41.518 42.510 -0.156 0.000 2.265 205 c HN 0.586 nan 8.230 nan 0.000 0.600 206 S N 0.805 116.459 115.700 -0.076 0.000 2.374 206 S HA -0.025 4.445 4.470 -0.000 0.000 0.207 206 S C 1.237 175.784 174.600 -0.088 0.000 1.042 206 S CA 1.587 59.741 58.200 -0.077 0.000 1.034 206 S CB -0.228 62.943 63.200 -0.048 0.000 1.018 206 S HN 0.428 nan 8.310 nan 0.000 0.419 207 S N -0.550 115.116 115.700 -0.057 0.000 2.208 207 S HA 0.141 4.611 4.470 -0.000 0.000 0.234 207 S C 0.984 175.584 174.600 -0.001 0.000 0.907 207 S CA 0.226 58.389 58.200 -0.062 0.000 1.616 207 S CB -0.420 62.751 63.200 -0.048 0.000 1.218 207 S HN 0.530 nan 8.310 nan 0.000 0.588 208 E N 3.342 123.552 120.200 0.016 0.000 1.992 208 E HA -0.096 4.254 4.350 -0.000 0.000 0.202 208 E C 1.428 178.079 176.600 0.084 0.000 1.007 208 E CA 1.816 58.244 56.400 0.046 0.000 0.857 208 E CB -0.209 29.521 29.700 0.050 0.000 0.796 208 E HN 0.333 nan 8.360 nan 0.000 0.486 209 E N 0.109 120.367 120.200 0.098 0.000 2.437 209 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 209 E C -0.651 176.100 176.600 0.251 0.000 1.054 209 E CA 0.107 56.617 56.400 0.185 0.000 0.874 209 E CB -0.050 29.738 29.700 0.146 0.000 1.011 209 E HN 0.232 nan 8.360 nan 0.000 0.474 210 T N 1.465 116.105 114.554 0.143 0.000 2.767 210 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 210 T C -0.312 174.530 174.700 0.237 0.000 0.963 210 T CA -0.466 61.658 62.100 0.041 0.000 1.019 210 T CB 0.192 68.973 68.868 -0.145 0.000 0.923 210 T HN 0.143 nan 8.240 nan 0.000 0.468 211 F N 0.336 120.406 119.950 0.200 0.000 2.668 211 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 211 F C -1.580 174.279 175.800 0.098 0.000 1.117 211 F CA -1.847 56.272 58.000 0.199 0.000 0.951 211 F CB 0.831 39.877 39.000 0.076 0.000 1.323 211 F HN 0.279 nan 8.300 nan 0.000 0.451 212 L N 3.420 124.672 121.223 0.049 0.000 2.397 212 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 212 L C -0.204 176.669 176.870 0.004 0.000 1.148 212 L CA -0.429 54.266 54.840 -0.241 0.000 0.825 212 L CB 1.049 42.926 42.059 -0.303 0.000 1.117 212 L HN 0.570 nan 8.230 nan 0.000 0.456 213 I N 1.700 122.207 120.570 -0.105 0.000 2.828 213 I HA 0.278 4.447 4.170 -0.000 0.000 0.302 213 I C -0.862 175.234 176.117 -0.036 0.000 1.101 213 I CA -0.583 60.713 61.300 -0.005 0.000 1.031 213 I CB 2.604 40.566 38.000 -0.063 0.000 1.231 213 I HN 0.535 nan 8.210 nan 0.000 0.427 214 D N 4.464 124.879 120.400 0.026 0.000 2.295 214 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 214 D C -0.377 175.970 176.300 0.079 0.000 1.154 214 D CA -0.013 54.001 54.000 0.023 0.000 0.857 214 D CB 1.112 41.925 40.800 0.022 0.000 1.117 214 D HN 0.366 nan 8.370 nan 0.000 0.468 215 c N 3.081 121.711 118.600 0.050 0.000 2.601 215 c HA 0.246 4.815 4.570 -0.000 0.000 0.409 215 c C 1.925 176.105 174.090 0.151 0.000 1.293 215 c CA -0.746 55.670 56.329 0.145 0.000 2.101 215 c CB 0.798 43.328 42.510 0.033 0.000 2.639 215 c HN 0.591 nan 8.230 nan 0.000 0.592 216 R N 1.702 122.331 120.500 0.215 0.000 1.981 216 R HA 0.216 4.555 4.340 -0.000 0.000 0.207 216 R C 1.568 177.870 176.300 0.004 0.000 1.375 216 R CA 1.057 57.146 56.100 -0.018 0.000 1.068 216 R CB -1.028 29.096 30.300 -0.292 0.000 0.890 216 R HN 0.869 nan 8.270 nan 0.000 0.481 217 G N 1.306 110.130 108.800 0.040 0.000 3.387 217 G HA2 0.067 4.026 3.960 -0.000 0.000 0.195 217 G HA3 0.067 4.026 3.960 -0.000 0.000 0.195 217 G C -1.823 173.145 174.900 0.114 0.000 1.853 217 G CA -0.204 44.933 45.100 0.061 0.000 0.879 217 G HN 0.189 nan 8.290 nan 0.000 0.651 218 P HA 0.096 nan 4.420 nan 0.000 0.252 218 P C 0.239 177.632 177.300 0.154 0.000 1.265 218 P CA 0.437 63.631 63.100 0.156 0.000 0.775 218 P CB -0.029 31.785 31.700 0.189 0.000 1.128 219 M N 1.394 121.105 119.600 0.184 0.000 3.396 219 M HA 0.118 4.597 4.480 -0.000 0.000 0.255 219 M C 0.630 176.991 176.300 0.103 0.000 1.398 219 M CA -0.255 55.146 55.300 0.168 0.000 1.554 219 M CB -0.251 32.504 32.600 0.258 0.000 1.070 219 M HN -0.145 nan 8.290 nan 0.000 0.587 220 N N -0.428 118.317 118.700 0.075 0.000 2.268 220 N HA 0.059 4.799 4.740 -0.000 0.000 0.204 220 N C -0.288 175.240 175.510 0.029 0.000 1.124 220 N CA -0.098 52.980 53.050 0.046 0.000 0.838 220 N CB 0.370 38.882 38.487 0.042 0.000 0.994 220 N HN 0.453 nan 8.380 nan 0.000 0.489 221 Q N -0.440 119.380 119.800 0.034 0.000 2.416 221 Q HA 0.506 4.846 4.340 -0.000 0.000 0.279 221 Q C -0.998 175.016 176.000 0.023 0.000 1.101 221 Q CA -0.912 54.908 55.803 0.029 0.000 0.830 221 Q CB 2.201 30.962 28.738 0.038 0.000 1.402 221 Q HN 0.122 nan 8.270 nan 0.000 0.445 222 c N 1.885 120.500 118.600 0.025 0.000 2.273 222 c HA 0.563 5.133 4.570 -0.000 0.000 0.328 222 c C -0.113 174.012 174.090 0.059 0.000 1.275 222 c CA -0.691 55.655 56.329 0.029 0.000 1.704 222 c CB -0.471 42.055 42.510 0.026 0.000 2.326 222 c HN 0.630 nan 8.230 nan 0.000 0.517 223 L N 4.424 125.705 121.223 0.096 0.000 2.317 223 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 223 L C -0.571 176.346 176.870 0.078 0.000 1.024 223 L CA -0.184 54.726 54.840 0.117 0.000 0.810 223 L CB 1.269 43.474 42.059 0.244 0.000 1.240 223 L HN 0.548 nan 8.230 nan 0.000 0.427 224 V N 5.611 125.535 119.914 0.015 0.000 2.378 224 V HA 0.825 4.945 4.120 -0.000 0.000 0.288 224 V C -0.255 175.773 176.094 -0.110 0.000 1.016 224 V CA -0.059 62.217 62.300 -0.041 0.000 0.840 224 V CB 1.400 33.203 31.823 -0.034 0.000 0.994 224 V HN 0.910 nan 8.190 nan 0.000 0.431 225 A N 4.600 127.282 122.820 -0.230 0.000 2.304 225 A HA 0.819 5.138 4.320 -0.000 0.000 0.323 225 A C -0.054 177.392 177.584 -0.231 0.000 1.195 225 A CA -0.376 51.472 52.037 -0.316 0.000 0.826 225 A CB 1.717 20.286 19.000 -0.719 0.000 1.184 225 A HN 0.915 nan 8.150 nan 0.000 0.496 226 T N 0.692 115.165 114.554 -0.135 0.000 2.912 226 T HA 0.804 5.153 4.350 -0.000 0.000 0.288 226 T C 0.178 174.872 174.700 -0.010 0.000 1.030 226 T CA 0.348 62.411 62.100 -0.061 0.000 1.020 226 T CB 1.456 70.299 68.868 -0.043 0.000 1.056 226 T HN 1.663 nan 8.240 nan 0.000 0.480 227 G N 1.150 109.989 108.800 0.066 0.000 2.561 227 G HA2 0.634 4.593 3.960 -0.000 0.000 0.310 227 G HA3 0.634 4.593 3.960 -0.000 0.000 0.310 227 G C -0.930 174.059 174.900 0.148 0.000 1.292 227 G CA -0.204 44.953 45.100 0.095 0.000 0.811 227 G HN 0.968 nan 8.290 nan 0.000 0.482 228 T N -2.560 112.062 114.554 0.112 0.000 2.906 228 T HA 0.801 5.151 4.350 -0.000 0.000 0.295 228 T C -1.202 173.492 174.700 -0.010 0.000 1.075 228 T CA -0.786 61.390 62.100 0.126 0.000 1.005 228 T CB 2.411 71.372 68.868 0.154 0.000 1.136 228 T HN 0.621 nan 8.240 nan 0.000 0.498 229 H N 0.329 119.427 119.070 0.047 0.000 2.930 229 H HA 0.371 4.926 4.556 -0.000 0.000 0.371 229 H C -0.681 174.659 175.328 0.019 0.000 1.169 229 H CA -0.605 55.439 56.048 -0.006 0.000 1.157 229 H CB 2.324 32.056 29.762 -0.050 0.000 1.789 229 H HN 0.683 nan 8.280 nan 0.000 0.547 230 E N 2.774 123.048 120.200 0.123 0.000 2.319 230 E HA 0.243 4.593 4.350 -0.000 0.000 0.268 230 E C -1.791 174.862 176.600 0.088 0.000 1.050 230 E CA -1.583 54.868 56.400 0.086 0.000 0.878 230 E CB 0.957 30.686 29.700 0.049 0.000 1.066 230 E HN 0.431 nan 8.360 nan 0.000 0.406 231 P HA 0.167 nan 4.420 nan 0.000 0.293 231 P C -0.148 177.187 177.300 0.059 0.000 1.304 231 P CA -0.493 62.639 63.100 0.052 0.000 0.767 231 P CB 0.731 32.454 31.700 0.038 0.000 1.247 232 K N -1.121 119.307 120.400 0.047 0.000 3.209 232 K HA -0.247 4.073 4.320 -0.000 0.000 0.289 232 K C 0.051 176.682 176.600 0.051 0.000 1.191 232 K CA 0.896 57.209 56.287 0.044 0.000 0.851 232 K CB -1.722 30.803 32.500 0.042 0.000 1.242 232 K HN 0.792 nan 8.250 nan 0.000 0.480 233 N N 1.163 119.900 118.700 0.062 0.000 2.699 233 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 233 N C -0.606 174.953 175.510 0.082 0.000 0.993 233 N CA 1.535 54.628 53.050 0.072 0.000 0.759 233 N CB -0.415 38.099 38.487 0.044 0.000 0.906 233 N HN 0.507 nan 8.380 nan 0.000 0.541 234 Q N 0.513 120.381 119.800 0.113 0.000 2.293 234 Q HA 0.243 4.582 4.340 -0.000 0.000 0.263 234 Q C -0.121 175.981 176.000 0.170 0.000 1.002 234 Q CA -0.318 55.560 55.803 0.126 0.000 0.910 234 Q CB 0.527 29.346 28.738 0.136 0.000 1.185 234 Q HN 0.548 nan 8.270 nan 0.000 0.401 235 S N 3.306 119.082 115.700 0.126 0.000 2.549 235 S HA 0.159 4.628 4.470 -0.000 0.000 0.286 235 S C -0.789 173.935 174.600 0.207 0.000 1.314 235 S CA -0.354 57.926 58.200 0.133 0.000 1.062 235 S CB 0.448 63.681 63.200 0.055 0.000 0.865 235 S HN 0.578 nan 8.310 nan 0.000 0.498 236 Y N 1.345 121.688 120.300 0.072 0.000 2.534 236 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 236 Y C -0.686 175.228 175.900 0.022 0.000 1.031 236 Y CA -1.092 57.057 58.100 0.082 0.000 1.022 236 Y CB 1.952 40.559 38.460 0.246 0.000 1.292 236 Y HN 0.779 nan 8.280 nan 0.000 0.459 237 M N 4.417 123.767 119.600 -0.417 0.000 2.619 237 M HA 0.757 5.237 4.480 -0.000 0.000 0.297 237 M C -2.068 174.041 176.300 -0.318 0.000 1.229 237 M CA -0.977 54.160 55.300 -0.271 0.000 0.860 237 M CB 2.230 34.695 32.600 -0.225 0.000 1.741 237 M HN 0.468 nan 8.290 nan 0.000 0.462 238 V N 3.084 122.865 119.914 -0.221 0.000 2.668 238 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 238 V C -0.975 175.058 176.094 -0.103 0.000 1.071 238 V CA -0.752 61.448 62.300 -0.167 0.000 0.894 238 V CB 2.290 33.929 31.823 -0.307 0.000 1.008 238 V HN 0.832 nan 8.190 nan 0.000 0.425 239 R N 2.137 122.647 120.500 0.015 0.000 2.670 239 R HA 0.873 5.212 4.340 -0.000 0.000 0.289 239 R C 0.009 176.406 176.300 0.162 0.000 0.965 239 R CA -0.438 55.701 56.100 0.065 0.000 0.899 239 R CB 2.440 32.737 30.300 -0.006 0.000 1.173 239 R HN 0.977 nan 8.270 nan 0.000 0.456 240 G N 0.653 109.563 108.800 0.182 0.000 2.428 240 G HA2 0.252 4.212 3.960 -0.000 0.000 0.304 240 G HA3 0.252 4.212 3.960 -0.000 0.000 0.304 240 G C -1.174 173.635 174.900 -0.152 0.000 1.303 240 G CA -0.614 44.438 45.100 -0.081 0.000 0.825 240 G HN 0.616 nan 8.290 nan 0.000 0.484 241 c N 0.158 118.486 118.600 -0.453 0.000 2.534 241 c HA 0.894 5.464 4.570 -0.000 0.000 0.385 241 c C 0.931 174.943 174.090 -0.130 0.000 1.264 241 c CA 0.785 56.925 56.329 -0.314 0.000 2.342 241 c CB 0.102 42.315 42.510 -0.495 0.000 2.564 241 c HN 1.340 nan 8.230 nan 0.000 0.603 242 A N 1.239 124.090 122.820 0.052 0.000 2.610 242 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 242 A C -0.253 177.408 177.584 0.129 0.000 1.086 242 A CA -0.373 51.770 52.037 0.177 0.000 0.677 242 A CB 0.531 19.698 19.000 0.279 0.000 1.278 242 A HN 0.930 nan 8.150 nan 0.000 0.414 243 T N -0.690 113.936 114.554 0.121 0.000 2.904 243 T HA 0.544 4.893 4.350 -0.000 0.000 0.290 243 T C 1.436 176.169 174.700 0.054 0.000 1.018 243 T CA 0.232 62.375 62.100 0.071 0.000 1.075 243 T CB 1.318 70.201 68.868 0.026 0.000 0.986 243 T HN 1.876 nan 8.240 nan 0.000 0.523 244 A N 2.216 125.057 122.820 0.036 0.000 1.892 244 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 244 A C 2.620 180.200 177.584 -0.006 0.000 1.188 244 A CA 2.518 54.565 52.037 0.016 0.000 0.631 244 A CB -1.658 17.346 19.000 0.008 0.000 0.822 244 A HN 1.279 nan 8.150 nan 0.000 0.447 245 S N -0.754 114.945 115.700 -0.001 0.000 2.420 245 S HA -0.214 4.256 4.470 -0.000 0.000 0.237 245 S C 1.802 176.387 174.600 -0.025 0.000 1.023 245 S CA 1.696 59.896 58.200 0.000 0.000 0.991 245 S CB -0.572 62.679 63.200 0.085 0.000 0.792 245 S HN 0.395 nan 8.310 nan 0.000 0.488 246 M N 0.774 120.369 119.600 -0.007 0.000 2.337 246 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 246 M C 1.727 178.030 176.300 0.006 0.000 1.067 246 M CA 0.762 56.066 55.300 0.007 0.000 1.074 246 M CB -1.640 31.020 32.600 0.101 0.000 1.395 246 M HN 0.529 nan 8.290 nan 0.000 0.431 247 c N -0.738 117.849 118.600 -0.021 0.000 2.926 247 c HA 0.105 4.674 4.570 -0.000 0.000 0.272 247 c C 2.307 176.331 174.090 -0.110 0.000 1.249 247 c CA -0.200 56.104 56.329 -0.041 0.000 1.691 247 c CB -0.134 42.361 42.510 -0.023 0.000 1.983 247 c HN 0.499 nan 8.230 nan 0.000 0.615 248 Q N 0.075 119.757 119.800 -0.196 0.000 2.373 248 Q HA 0.160 4.500 4.340 -0.000 0.000 0.210 248 Q C 0.058 175.736 176.000 -0.537 0.000 0.913 248 Q CA 0.962 56.533 55.803 -0.387 0.000 0.911 248 Q CB 0.156 28.580 28.738 -0.524 0.000 1.040 248 Q HN 0.696 nan 8.270 nan 0.000 0.521 249 H N -0.736 118.259 119.070 -0.125 0.000 2.547 249 H HA 0.424 4.980 4.556 -0.000 0.000 0.342 249 H C 0.470 175.676 175.328 -0.203 0.000 1.048 249 H CA -0.123 55.823 56.048 -0.169 0.000 1.204 249 H CB 1.887 31.462 29.762 -0.311 0.000 1.493 249 H HN 0.031 nan 8.280 nan 0.000 0.511 250 A N 3.280 126.110 122.820 0.018 0.000 1.940 250 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 250 A C 2.028 179.592 177.584 -0.033 0.000 1.176 250 A CA 1.828 53.858 52.037 -0.011 0.000 0.631 250 A CB -0.840 18.167 19.000 0.011 0.000 0.814 250 A HN 0.892 nan 8.150 nan 0.000 0.446 251 H N -1.557 117.505 119.070 -0.014 0.000 2.423 251 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 251 H C 1.689 176.954 175.328 -0.104 0.000 1.075 251 H CA 1.417 57.425 56.048 -0.066 0.000 1.342 251 H CB -0.530 29.180 29.762 -0.087 0.000 1.395 251 H HN 0.309 nan 8.280 nan 0.000 0.530 252 L N 1.602 122.453 121.223 -0.620 0.000 2.093 252 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 252 L C 2.897 179.572 176.870 -0.325 0.000 1.085 252 L CA 1.732 56.305 54.840 -0.445 0.000 0.755 252 L CB -1.240 40.571 42.059 -0.412 0.000 0.904 252 L HN 0.526 nan 8.230 nan 0.000 0.435 253 G N -1.648 107.035 108.800 -0.195 0.000 2.650 253 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.214 253 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.214 253 G C 1.164 176.008 174.900 -0.093 0.000 1.136 253 G CA 0.223 45.285 45.100 -0.063 0.000 0.789 253 G HN 0.296 nan 8.290 nan 0.000 0.536 254 D N 1.028 121.337 120.400 -0.151 0.000 2.310 254 D HA 0.011 4.650 4.640 -0.000 0.000 0.212 254 D C 2.672 178.827 176.300 -0.241 0.000 0.965 254 D CA 0.787 54.708 54.000 -0.131 0.000 0.879 254 D CB -0.032 40.718 40.800 -0.084 0.000 0.921 254 D HN 0.301 nan 8.370 nan 0.000 0.510 255 A N 0.471 123.014 122.820 -0.462 0.000 1.986 255 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 255 A C 0.914 178.048 177.584 -0.750 0.000 1.171 255 A CA 0.686 52.253 52.037 -0.782 0.000 0.640 255 A CB -0.710 17.550 19.000 -1.234 0.000 0.811 255 A HN 0.144 nan 8.150 nan 0.000 0.451 256 F N 1.040 120.797 119.950 -0.322 0.000 2.456 256 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 256 F C 1.132 176.878 175.800 -0.090 0.000 1.095 256 F CA 0.105 57.997 58.000 -0.179 0.000 1.216 256 F CB 0.913 39.815 39.000 -0.162 0.000 1.125 256 F HN 0.108 nan 8.300 nan 0.000 0.549 257 S N 6.191 122.014 115.700 0.204 0.000 3.919 257 S HA 0.531 5.001 4.470 -0.000 0.000 0.245 257 S C -0.448 174.121 174.600 -0.051 0.000 1.344 257 S CA -0.608 57.649 58.200 0.094 0.000 0.896 257 S CB -0.735 62.569 63.200 0.174 0.000 1.557 257 S HN 0.685 nan 8.310 nan 0.000 0.468 258 M N -0.062 119.455 119.600 -0.138 0.000 2.755 258 M HA 0.449 4.928 4.480 -0.000 0.000 0.276 258 M C -0.715 175.463 176.300 -0.204 0.000 1.129 258 M CA -0.820 54.278 55.300 -0.337 0.000 0.832 258 M CB 0.787 33.275 32.600 -0.186 0.000 1.700 258 M HN 0.086 nan 8.290 nan 0.000 0.518 259 N N -1.018 117.549 118.700 -0.221 0.000 2.278 259 N HA 0.123 4.863 4.740 -0.000 0.000 0.181 259 N C -0.579 174.773 175.510 -0.262 0.000 1.023 259 N CA 0.602 53.523 53.050 -0.215 0.000 0.862 259 N CB 0.289 38.657 38.487 -0.199 0.000 1.003 259 N HN 0.565 nan 8.380 nan 0.000 0.431 260 H N -0.261 118.781 119.070 -0.047 0.000 2.551 260 H HA 0.402 4.958 4.556 -0.000 0.000 0.321 260 H C -1.164 174.149 175.328 -0.025 0.000 1.028 260 H CA -0.509 55.523 56.048 -0.027 0.000 1.215 260 H CB 1.555 31.307 29.762 -0.017 0.000 1.414 260 H HN 0.041 nan 8.280 nan 0.000 0.480 261 I N 2.941 123.546 120.570 0.059 0.000 2.354 261 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 261 I C -0.833 175.290 176.117 0.010 0.000 0.989 261 I CA -0.166 61.148 61.300 0.023 0.000 1.188 261 I CB 0.839 38.851 38.000 0.019 0.000 1.342 261 I HN 0.597 nan 8.210 nan 0.000 0.457 262 D N 6.481 126.873 120.400 -0.013 0.000 2.549 262 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 262 D C -1.524 174.743 176.300 -0.055 0.000 1.153 262 D CA -0.161 53.823 54.000 -0.026 0.000 0.861 262 D CB 2.101 42.888 40.800 -0.021 0.000 1.207 262 D HN 0.257 nan 8.370 nan 0.000 0.543 263 V N 2.772 122.660 119.914 -0.044 0.000 2.487 263 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 263 V C -1.052 175.024 176.094 -0.029 0.000 1.028 263 V CA -0.231 62.040 62.300 -0.047 0.000 0.860 263 V CB 1.717 33.536 31.823 -0.007 0.000 0.991 263 V HN 0.527 nan 8.190 nan 0.000 0.427 264 S N 5.537 121.221 115.700 -0.026 0.000 2.500 264 S HA 0.666 5.136 4.470 -0.000 0.000 0.301 264 S C -0.617 173.989 174.600 0.010 0.000 1.092 264 S CA -0.500 57.693 58.200 -0.011 0.000 1.030 264 S CB 1.410 64.602 63.200 -0.014 0.000 1.031 264 S HN 0.951 nan 8.310 nan 0.000 0.483 265 c N 2.383 120.990 118.600 0.011 0.000 2.454 265 c HA 0.921 5.490 4.570 -0.000 0.000 0.336 265 c C 0.451 174.552 174.090 0.018 0.000 1.189 265 c CA -0.805 55.538 56.329 0.023 0.000 1.877 265 c CB 0.098 42.622 42.510 0.024 0.000 2.348 265 c HN 1.099 nan 8.230 nan 0.000 0.508 266 c N 0.259 118.874 118.600 0.024 0.000 3.241 266 c HA 0.765 5.334 4.570 -0.000 0.000 0.312 266 c C 1.104 175.207 174.090 0.022 0.000 1.350 266 c CA -0.071 56.271 56.329 0.021 0.000 1.415 266 c CB 0.750 43.275 42.510 0.025 0.000 1.770 266 c HN 0.946 nan 8.230 nan 0.000 0.466 267 T N -1.414 113.151 114.554 0.018 0.000 2.866 267 T HA 0.114 4.463 4.350 -0.000 0.000 0.250 267 T C 0.662 175.371 174.700 0.015 0.000 1.033 267 T CA 0.742 62.851 62.100 0.016 0.000 1.145 267 T CB -0.217 68.659 68.868 0.013 0.000 0.866 267 T HN 0.736 nan 8.240 nan 0.000 0.434 268 K N 2.400 122.809 120.400 0.016 0.000 2.185 268 K HA 0.394 4.714 4.320 -0.000 0.000 0.271 268 K C 0.055 176.662 176.600 0.012 0.000 1.013 268 K CA -0.078 56.217 56.287 0.013 0.000 0.943 268 K CB 1.161 33.670 32.500 0.015 0.000 0.998 268 K HN 0.248 nan 8.250 nan 0.000 0.468 269 S N 0.423 116.122 115.700 -0.001 0.000 2.573 269 S HA 0.036 4.505 4.470 -0.000 0.000 0.297 269 S C 1.200 175.793 174.600 -0.011 0.000 1.280 269 S CA 1.139 59.325 58.200 -0.023 0.000 1.061 269 S CB 0.099 63.277 63.200 -0.035 0.000 0.812 269 S HN 0.843 nan 8.310 nan 0.000 0.500 270 G N 0.959 109.731 108.800 -0.046 0.000 2.189 270 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 270 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 270 G C 0.966 175.999 174.900 0.222 0.000 0.975 270 G CA 0.481 45.593 45.100 0.020 0.000 0.644 270 G HN 1.317 nan 8.290 nan 0.000 0.537 271 c N -0.061 118.616 118.600 0.128 0.000 2.511 271 c HA 0.287 4.856 4.570 -0.000 0.000 0.277 271 c C 1.819 175.992 174.090 0.138 0.000 1.451 271 c CA 0.482 56.885 56.329 0.123 0.000 1.735 271 c CB -1.763 40.786 42.510 0.066 0.000 1.704 271 c HN 0.795 nan 8.230 nan 0.000 0.571 272 N N -0.757 118.048 118.700 0.175 0.000 2.327 272 N HA 0.000 4.740 4.740 -0.000 0.000 0.231 272 N C 0.449 176.062 175.510 0.172 0.000 1.130 272 N CA -0.549 52.590 53.050 0.149 0.000 0.845 272 N CB -0.441 38.109 38.487 0.105 0.000 1.073 272 N HN 0.584 nan 8.380 nan 0.000 0.496 273 H N 2.059 121.181 119.070 0.088 0.000 2.998 273 H HA 0.049 4.604 4.556 -0.000 0.000 0.353 273 H C -1.907 173.320 175.328 -0.168 0.000 1.099 273 H CA -0.818 55.104 56.048 -0.209 0.000 1.393 273 H CB 0.757 30.453 29.762 -0.110 0.000 1.343 273 H HN 0.150 nan 8.280 nan 0.000 0.609 274 P HA -0.090 nan 4.420 nan 0.000 0.235 274 P C -0.921 176.425 177.300 0.077 0.000 1.080 274 P CA 1.061 64.183 63.100 0.037 0.000 1.096 274 P CB -0.040 31.666 31.700 0.010 0.000 1.085 275 D N 1.399 121.811 120.400 0.021 0.000 2.623 275 D HA 0.329 4.969 4.640 -0.000 0.000 0.241 275 D C -0.481 175.812 176.300 -0.011 0.000 1.241 275 D CA -0.655 53.344 54.000 -0.002 0.000 0.788 275 D CB 1.263 42.064 40.800 0.001 0.000 1.413 275 D HN 0.024 nan 8.370 nan 0.000 0.429 276 L N 2.216 123.428 121.223 -0.019 0.000 3.147 276 L HA -0.254 4.085 4.340 -0.000 0.000 0.550 276 L C -0.820 176.038 176.870 -0.019 0.000 1.001 276 L CA 1.147 55.977 54.840 -0.018 0.000 1.283 276 L CB -0.785 41.266 42.059 -0.013 0.000 1.248 276 L HN 0.712 nan 8.230 nan 0.000 0.613 277 D N 0.000 120.388 120.400 -0.021 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 277 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 277 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683