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 2i9b_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLRcMQcKTN GDcRVEEcAL GQDLcRTTIV RLWEEGEELE LVEKScTHSE DATA SEQUENCE KTNRTLSYRT GLKITSLTEV VcGLDLcNQG NSGRAVTYSR SRYLEcIScG DATA SEQUENCE SSDMScXXXX HQSLQcRSPE EQcLDVVTHW IQXXXXXRPK DDRHLRGcGY DATA SEQUENCE LPGcPGSNGF HNQDTFHFLK ccQTTKcNEG PILELENLPQ NGRQcYScKG DATA SEQUENCE QSTHGcSSEE TFLIDcRGPM NQcLVATGTH EPKQQSYMVR GcATASXXXX DATA SEQUENCE AHLGDAFSMN HIDVSCcTKS GcNHPDLD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.003 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 L N 3.894 125.114 121.223 -0.004 0.000 2.781 1 L HA -0.027 4.313 4.340 0.000 0.000 0.308 1 L C -0.351 176.514 176.870 -0.009 0.000 1.240 1 L CA 0.737 55.573 54.840 -0.006 0.000 0.873 1 L CB 0.299 42.354 42.059 -0.007 0.000 1.144 1 L HN 0.372 nan 8.230 nan 0.000 0.505 2 R N 4.233 124.728 120.500 -0.009 0.000 2.740 2 R HA 0.613 4.953 4.340 0.000 0.000 0.282 2 R C -0.874 175.419 176.300 -0.011 0.000 0.969 2 R CA -0.907 55.187 56.100 -0.010 0.000 0.918 2 R CB 1.703 31.998 30.300 -0.008 0.000 1.175 2 R HN 0.603 nan 8.270 nan 0.000 0.464 3 c N 1.009 119.601 118.600 -0.013 0.000 3.256 3 c HA 0.626 5.196 4.570 0.000 0.000 0.361 3 c C -0.717 173.366 174.090 -0.011 0.000 1.665 3 c CA -0.878 55.443 56.329 -0.014 0.000 1.445 3 c CB 1.781 44.279 42.510 -0.020 0.000 2.144 3 c HN 0.622 nan 8.230 nan 0.000 0.448 4 M N 1.627 121.221 119.600 -0.010 0.000 2.243 4 M HA 0.427 4.907 4.480 0.000 0.000 0.324 4 M C -0.789 175.506 176.300 -0.008 0.000 1.031 4 M CA 0.113 55.409 55.300 -0.008 0.000 0.949 4 M CB 1.140 33.737 32.600 -0.005 0.000 1.615 4 M HN 0.666 nan 8.290 nan 0.000 0.430 5 Q N 1.694 121.490 119.800 -0.007 0.000 2.322 5 Q HA 0.535 4.875 4.340 0.000 0.000 0.265 5 Q C -1.312 174.687 176.000 -0.003 0.000 0.985 5 Q CA -0.320 55.479 55.803 -0.007 0.000 0.849 5 Q CB 2.071 30.804 28.738 -0.008 0.000 1.274 5 Q HN 0.753 nan 8.270 nan 0.000 0.449 6 c N 3.637 122.237 118.600 -0.001 0.000 2.478 6 c HA 0.325 4.895 4.570 0.000 0.000 0.334 6 c C -0.084 174.008 174.090 0.004 0.000 1.106 6 c CA -1.194 55.136 56.329 0.002 0.000 1.363 6 c CB 0.675 43.186 42.510 0.003 0.000 1.941 6 c HN 0.727 nan 8.230 nan 0.000 0.436 7 K N 0.927 121.330 120.400 0.004 0.000 2.382 7 K HA 0.080 4.400 4.320 0.000 0.000 0.275 7 K C 1.484 178.089 176.600 0.008 0.000 1.009 7 K CA 0.100 56.391 56.287 0.007 0.000 0.970 7 K CB 0.670 33.174 32.500 0.007 0.000 0.934 7 K HN 0.761 nan 8.250 nan 0.000 0.479 8 T N 2.337 116.898 114.554 0.010 0.000 2.774 8 T HA -0.254 4.096 4.350 0.000 0.000 0.264 8 T C 1.368 176.075 174.700 0.011 0.000 1.037 8 T CA 2.508 64.615 62.100 0.012 0.000 1.152 8 T CB -0.375 68.501 68.868 0.015 0.000 0.842 8 T HN 0.782 nan 8.240 nan 0.000 0.483 9 N N 0.118 118.824 118.700 0.010 0.000 2.381 9 N HA 0.184 4.924 4.740 0.000 0.000 0.182 9 N C 1.563 177.078 175.510 0.008 0.000 1.025 9 N CA 1.387 54.442 53.050 0.009 0.000 0.888 9 N CB -0.574 37.919 38.487 0.008 0.000 0.965 9 N HN 0.583 nan 8.380 nan 0.000 0.438 10 G N -1.224 107.580 108.800 0.007 0.000 2.229 10 G HA2 -0.200 3.761 3.960 0.000 0.000 0.189 10 G HA3 -0.200 3.761 3.960 0.000 0.000 0.189 10 G C -0.954 173.949 174.900 0.005 0.000 1.000 10 G CA -0.077 45.027 45.100 0.006 0.000 0.663 10 G HN 0.323 nan 8.290 nan 0.000 0.493 11 D N 1.621 122.023 120.400 0.005 0.000 2.402 11 D HA 0.511 5.151 4.640 0.000 0.000 0.235 11 D C 1.043 177.345 176.300 0.003 0.000 1.226 11 D CA 0.062 54.064 54.000 0.004 0.000 0.918 11 D CB 0.293 41.096 40.800 0.004 0.000 1.043 11 D HN 0.361 nan 8.370 nan 0.000 0.506 12 c N 2.484 121.085 118.600 0.002 0.000 2.551 12 c HA 0.834 5.404 4.570 0.000 0.000 0.377 12 c C 0.622 174.712 174.090 -0.000 0.000 1.622 12 c CA -0.637 55.692 56.329 0.001 0.000 1.980 12 c CB 0.380 42.890 42.510 0.000 0.000 1.946 12 c HN 0.766 nan 8.230 nan 0.000 0.525 13 R N -1.728 118.771 120.500 -0.001 0.000 3.429 13 R HA 0.415 4.755 4.340 0.000 0.000 0.277 13 R C -2.376 173.922 176.300 -0.004 0.000 0.978 13 R CA -0.733 55.366 56.100 -0.002 0.000 0.891 13 R CB -0.189 30.110 30.300 -0.002 0.000 1.299 13 R HN 0.295 nan 8.270 nan 0.000 0.541 14 V N 1.240 121.152 119.914 -0.004 0.000 2.461 14 V HA 0.258 4.378 4.120 0.000 0.000 0.275 14 V C 0.258 176.348 176.094 -0.007 0.000 1.047 14 V CA -0.057 62.240 62.300 -0.005 0.000 0.955 14 V CB 1.199 33.020 31.823 -0.005 0.000 0.988 14 V HN 0.676 nan 8.190 nan 0.000 0.471 15 E N 3.820 124.014 120.200 -0.009 0.000 2.179 15 E HA 0.375 4.725 4.350 0.000 0.000 0.275 15 E C -0.725 175.867 176.600 -0.012 0.000 0.945 15 E CA -0.609 55.784 56.400 -0.011 0.000 0.792 15 E CB 1.543 31.234 29.700 -0.016 0.000 1.125 15 E HN 0.781 nan 8.360 nan 0.000 0.397 16 E N 3.259 123.453 120.200 -0.012 0.000 2.174 16 E HA 0.242 4.592 4.350 0.000 0.000 0.282 16 E C -1.195 175.397 176.600 -0.015 0.000 0.992 16 E CA -0.792 55.601 56.400 -0.011 0.000 0.803 16 E CB 0.775 30.470 29.700 -0.008 0.000 1.090 16 E HN 0.520 nan 8.360 nan 0.000 0.396 17 c N 4.087 122.677 118.600 -0.017 0.000 2.514 17 c HA 0.541 5.111 4.570 0.000 0.000 0.392 17 c C 0.888 174.968 174.090 -0.016 0.000 1.294 17 c CA -0.862 55.454 56.329 -0.023 0.000 1.957 17 c CB -0.330 42.163 42.510 -0.029 0.000 2.541 17 c HN 0.817 nan 8.230 nan 0.000 0.569 18 A N 4.150 126.959 122.820 -0.018 0.000 2.466 18 A HA 0.403 4.723 4.320 0.000 0.000 0.238 18 A C 0.372 177.957 177.584 0.002 0.000 1.074 18 A CA -0.184 51.849 52.037 -0.008 0.000 0.774 18 A CB 0.077 19.073 19.000 -0.007 0.000 1.015 18 A HN 0.806 nan 8.150 nan 0.000 0.498 19 L N 0.914 122.140 121.223 0.007 0.000 2.483 19 L HA 0.304 4.644 4.340 0.000 0.000 0.275 19 L C 1.645 178.545 176.870 0.049 0.000 1.220 19 L CA 2.159 57.011 54.840 0.019 0.000 0.833 19 L CB -0.606 41.459 42.059 0.011 0.000 1.102 19 L HN 1.483 nan 8.230 nan 0.000 0.490 20 G N 2.330 111.179 108.800 0.082 0.000 2.147 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 20 G C 0.349 175.359 174.900 0.184 0.000 1.005 20 G CA 0.017 45.229 45.100 0.186 0.000 0.713 20 G HN 0.633 nan 8.290 nan 0.000 0.515 21 Q N 0.006 119.848 119.800 0.069 0.000 2.932 21 Q HA 0.270 4.610 4.340 0.000 0.000 0.248 21 Q C -0.508 175.484 176.000 -0.013 0.000 0.982 21 Q CA -0.610 55.190 55.803 -0.005 0.000 0.730 21 Q CB 0.841 29.534 28.738 -0.076 0.000 1.249 21 Q HN 0.236 nan 8.270 nan 0.000 0.476 22 D N 1.121 121.520 120.400 -0.001 0.000 2.319 22 D HA 0.099 4.739 4.640 0.000 0.000 0.230 22 D C -0.365 175.930 176.300 -0.009 0.000 1.094 22 D CA 0.432 54.431 54.000 -0.001 0.000 0.856 22 D CB 0.613 41.418 40.800 0.008 0.000 0.915 22 D HN 0.201 nan 8.370 nan 0.000 0.517 23 L N 0.331 121.541 121.223 -0.022 0.000 2.482 23 L HA 0.273 4.613 4.340 0.000 0.000 0.263 23 L C -0.532 176.318 176.870 -0.032 0.000 0.957 23 L CA -0.852 53.976 54.840 -0.020 0.000 0.836 23 L CB 1.847 43.898 42.059 -0.012 0.000 1.324 23 L HN -0.089 nan 8.230 nan 0.000 0.406 24 c N 2.089 120.675 118.600 -0.022 0.000 2.335 24 c HA 0.993 5.563 4.570 0.000 0.000 0.363 24 c C 0.183 174.263 174.090 -0.016 0.000 1.198 24 c CA -0.664 55.651 56.329 -0.024 0.000 2.279 24 c CB 1.362 43.861 42.510 -0.017 0.000 2.334 24 c HN 0.909 nan 8.230 nan 0.000 0.559 25 R N -0.432 120.060 120.500 -0.014 0.000 2.692 25 R HA 0.698 5.038 4.340 0.000 0.000 0.269 25 R C -1.696 174.603 176.300 -0.000 0.000 1.030 25 R CA -0.305 55.793 56.100 -0.004 0.000 0.882 25 R CB 0.137 30.436 30.300 -0.002 0.000 1.250 25 R HN 0.535 nan 8.270 nan 0.000 0.465 26 T N 1.197 115.754 114.554 0.006 0.000 2.809 26 T HA 0.543 4.894 4.350 0.000 0.000 0.284 26 T C -0.849 173.859 174.700 0.013 0.000 0.992 26 T CA -0.701 61.404 62.100 0.008 0.000 0.957 26 T CB 1.631 70.504 68.868 0.008 0.000 0.942 26 T HN 0.561 nan 8.240 nan 0.000 0.439 27 T N 4.194 118.756 114.554 0.014 0.000 2.823 27 T HA 0.723 5.073 4.350 0.000 0.000 0.279 27 T C -0.263 174.449 174.700 0.019 0.000 0.998 27 T CA -0.507 61.604 62.100 0.019 0.000 0.994 27 T CB 0.524 69.404 68.868 0.020 0.000 0.960 27 T HN 0.460 nan 8.240 nan 0.000 0.448 28 I N 2.147 122.729 120.570 0.021 0.000 2.656 28 I HA 0.523 4.693 4.170 0.000 0.000 0.292 28 I C -0.995 175.135 176.117 0.021 0.000 1.144 28 I CA -1.176 60.135 61.300 0.020 0.000 1.038 28 I CB 2.428 40.437 38.000 0.016 0.000 1.244 28 I HN 0.281 nan 8.210 nan 0.000 0.420 29 V N 6.068 125.995 119.914 0.021 0.000 2.407 29 V HA 0.532 4.652 4.120 0.000 0.000 0.291 29 V C -0.789 175.315 176.094 0.018 0.000 1.018 29 V CA -0.418 61.893 62.300 0.018 0.000 0.842 29 V CB 1.689 33.528 31.823 0.026 0.000 0.996 29 V HN 0.657 nan 8.190 nan 0.000 0.426 30 R N 5.849 126.356 120.500 0.013 0.000 2.247 30 R HA 0.537 4.877 4.340 0.000 0.000 0.329 30 R C -1.110 175.218 176.300 0.047 0.000 1.014 30 R CA -0.479 55.642 56.100 0.034 0.000 0.907 30 R CB 0.957 31.278 30.300 0.034 0.000 1.146 30 R HN 0.536 nan 8.270 nan 0.000 0.499 31 L N 3.388 124.641 121.223 0.051 0.000 2.385 31 L HA 0.217 4.557 4.340 0.000 0.000 0.281 31 L C -0.633 176.311 176.870 0.125 0.000 1.106 31 L CA -0.040 54.830 54.840 0.049 0.000 0.856 31 L CB 0.087 42.157 42.059 0.020 0.000 1.186 31 L HN 0.581 nan 8.230 nan 0.000 0.453 32 W N 5.497 126.762 121.300 -0.059 0.000 2.411 32 W HA 0.525 5.185 4.660 0.000 0.000 0.317 32 W C -0.326 176.171 176.519 -0.037 0.000 1.030 32 W CA -0.555 56.764 57.345 -0.044 0.000 1.239 32 W CB 0.987 30.419 29.460 -0.046 0.000 1.304 32 W HN 0.565 nan 8.180 nan 0.000 0.437 33 E N 4.453 124.258 120.200 -0.658 0.000 2.263 33 E HA 0.172 4.522 4.350 0.000 0.000 0.268 33 E C -0.743 175.357 176.600 -0.833 0.000 0.884 33 E CA -0.523 55.489 56.400 -0.647 0.000 0.766 33 E CB 1.103 30.626 29.700 -0.295 0.000 1.196 33 E HN 0.517 nan 8.360 nan 0.000 0.416 34 E N 2.966 122.651 120.200 -0.858 0.000 2.446 34 E HA -0.346 4.004 4.350 0.000 0.000 0.162 34 E C 0.644 176.955 176.600 -0.482 0.000 1.797 34 E CA 0.739 56.800 56.400 -0.565 0.000 0.619 34 E CB -1.186 28.339 29.700 -0.292 0.000 1.050 34 E HN 1.041 nan 8.360 nan 0.000 0.321 35 G N 2.221 110.734 108.800 -0.477 0.000 4.610 35 G HA2 -0.451 3.509 3.960 0.000 0.000 0.323 35 G HA3 -0.451 3.509 3.960 0.000 0.000 0.323 35 G C 0.361 175.164 174.900 -0.162 0.000 1.377 35 G CA 0.484 45.521 45.100 -0.105 0.000 1.023 35 G HN 0.563 nan 8.290 nan 0.000 0.755 36 E N 1.945 122.037 120.200 -0.181 0.000 2.556 36 E HA 0.302 4.652 4.350 0.000 0.000 0.273 36 E C 0.424 176.931 176.600 -0.156 0.000 1.123 36 E CA 1.420 57.745 56.400 -0.125 0.000 1.033 36 E CB 0.243 29.877 29.700 -0.110 0.000 1.025 36 E HN 0.693 nan 8.360 nan 0.000 0.465 37 E N 1.177 121.367 120.200 -0.017 0.000 2.388 37 E HA 0.239 4.589 4.350 0.000 0.000 0.289 37 E C -1.717 174.912 176.600 0.048 0.000 0.944 37 E CA -0.383 56.055 56.400 0.063 0.000 0.792 37 E CB 0.751 30.603 29.700 0.253 0.000 1.239 37 E HN 0.311 nan 8.360 nan 0.000 0.412 38 L N 2.743 123.989 121.223 0.038 0.000 2.352 38 L HA 0.642 4.982 4.340 0.000 0.000 0.269 38 L C -0.104 176.792 176.870 0.043 0.000 1.034 38 L CA -0.720 54.138 54.840 0.030 0.000 0.806 38 L CB 1.609 43.677 42.059 0.016 0.000 1.244 38 L HN 0.613 nan 8.230 nan 0.000 0.447 39 E N 1.991 122.211 120.200 0.034 0.000 2.290 39 E HA 0.481 4.831 4.350 0.000 0.000 0.274 39 E C -1.926 174.688 176.600 0.024 0.000 0.889 39 E CA -0.649 55.770 56.400 0.032 0.000 0.760 39 E CB 1.735 31.454 29.700 0.032 0.000 1.206 39 E HN 0.390 nan 8.360 nan 0.000 0.419 40 L N 3.993 125.229 121.223 0.022 0.000 2.329 40 L HA 0.607 4.947 4.340 0.000 0.000 0.279 40 L C -0.748 176.133 176.870 0.018 0.000 1.014 40 L CA -1.095 53.757 54.840 0.020 0.000 0.814 40 L CB 1.577 43.649 42.059 0.022 0.000 1.257 40 L HN 0.464 nan 8.230 nan 0.000 0.424 41 V N 2.501 122.424 119.914 0.016 0.000 2.577 41 V HA 0.417 4.537 4.120 0.000 0.000 0.303 41 V C -0.332 175.769 176.094 0.012 0.000 1.042 41 V CA -0.641 61.667 62.300 0.014 0.000 0.872 41 V CB 2.481 34.312 31.823 0.012 0.000 0.998 41 V HN 0.807 nan 8.190 nan 0.000 0.423 42 E N 4.394 124.601 120.200 0.012 0.000 2.234 42 E HA 0.669 5.019 4.350 0.000 0.000 0.266 42 E C -1.305 175.300 176.600 0.007 0.000 0.877 42 E CA -0.780 55.626 56.400 0.010 0.000 0.758 42 E CB 1.923 31.631 29.700 0.013 0.000 1.170 42 E HN 0.646 nan 8.360 nan 0.000 0.415 43 K N 1.753 122.155 120.400 0.003 0.000 2.469 43 K HA 0.590 4.910 4.320 0.000 0.000 0.254 43 K C -1.394 175.202 176.600 -0.007 0.000 0.939 43 K CA -0.743 55.543 56.287 -0.001 0.000 0.812 43 K CB 2.137 34.636 32.500 -0.001 0.000 1.301 43 K HN 0.684 nan 8.250 nan 0.000 0.433 44 S N -0.398 115.294 115.700 -0.014 0.000 2.656 44 S HA 0.305 4.775 4.470 0.000 0.000 0.265 44 S C -0.675 173.903 174.600 -0.037 0.000 1.110 44 S CA -1.070 57.116 58.200 -0.024 0.000 0.821 44 S CB 0.073 63.258 63.200 -0.025 0.000 1.099 44 S HN 0.638 nan 8.310 nan 0.000 0.471 45 c N 1.078 119.646 118.600 -0.053 0.000 2.639 45 c HA 0.924 5.494 4.570 0.000 0.000 0.360 45 c C 1.054 175.067 174.090 -0.128 0.000 1.351 45 c CA 0.204 56.488 56.329 -0.075 0.000 2.408 45 c CB 0.822 43.287 42.510 -0.075 0.000 2.517 45 c HN 1.007 nan 8.230 nan 0.000 0.696 46 T N -1.073 113.383 114.554 -0.164 0.000 2.739 46 T HA 0.347 4.697 4.350 0.000 0.000 0.303 46 T C -1.229 173.300 174.700 -0.284 0.000 1.389 46 T CA -0.554 61.386 62.100 -0.267 0.000 1.001 46 T CB 0.779 69.591 68.868 -0.092 0.000 1.436 46 T HN 0.759 nan 8.240 nan 0.000 0.500 47 H N 1.251 120.319 119.070 -0.003 0.000 2.562 47 H HA 0.300 4.856 4.556 0.000 0.000 0.352 47 H C 1.344 176.646 175.328 -0.043 0.000 1.125 47 H CA -0.306 55.730 56.048 -0.021 0.000 1.379 47 H CB 1.129 30.866 29.762 -0.041 0.000 1.464 47 H HN 0.534 nan 8.280 nan 0.000 0.563 48 S N 1.597 117.326 115.700 0.048 0.000 2.372 48 S HA -0.201 4.269 4.470 0.000 0.000 0.227 48 S C 1.631 176.236 174.600 0.007 0.000 1.044 48 S CA 1.433 59.638 58.200 0.008 0.000 1.050 48 S CB -0.149 63.041 63.200 -0.016 0.000 0.901 48 S HN 0.631 nan 8.310 nan 0.000 0.447 49 E N 0.672 120.868 120.200 -0.006 0.000 2.393 49 E HA -0.102 4.248 4.350 0.000 0.000 0.201 49 E C 0.063 176.674 176.600 0.019 0.000 1.025 49 E CA 0.548 56.949 56.400 0.002 0.000 0.856 49 E CB 0.021 29.711 29.700 -0.017 0.000 0.771 49 E HN 0.254 nan 8.360 nan 0.000 0.526 50 K N 1.715 122.135 120.400 0.033 0.000 2.401 50 K HA 0.042 4.362 4.320 0.000 0.000 0.278 50 K C 0.461 177.077 176.600 0.026 0.000 1.018 50 K CA 0.272 56.580 56.287 0.035 0.000 0.981 50 K CB 0.892 33.420 32.500 0.046 0.000 0.933 50 K HN 0.094 nan 8.250 nan 0.000 0.477 51 T N -0.891 113.681 114.554 0.030 0.000 2.910 51 T HA 0.407 4.757 4.350 0.000 0.000 0.287 51 T C -0.025 174.705 174.700 0.049 0.000 1.050 51 T CA -1.045 61.078 62.100 0.038 0.000 1.011 51 T CB 1.143 70.040 68.868 0.049 0.000 1.195 51 T HN 0.249 nan 8.240 nan 0.000 0.540 52 N N 1.976 120.712 118.700 0.060 0.000 2.497 52 N HA 0.431 5.171 4.740 0.000 0.000 0.271 52 N C -0.100 175.474 175.510 0.107 0.000 1.142 52 N CA -0.415 52.674 53.050 0.064 0.000 0.965 52 N CB 0.612 39.127 38.487 0.048 0.000 1.077 52 N HN 0.732 nan 8.380 nan 0.000 0.462 53 R N -1.110 119.445 120.500 0.092 0.000 2.680 53 R HA 0.692 5.032 4.340 0.000 0.000 0.269 53 R C -1.242 175.110 176.300 0.086 0.000 1.026 53 R CA -0.929 55.238 56.100 0.113 0.000 0.889 53 R CB 1.498 31.841 30.300 0.071 0.000 1.241 53 R HN 0.365 nan 8.270 nan 0.000 0.463 54 T N 1.487 116.100 114.554 0.098 0.000 2.933 54 T HA 0.569 4.919 4.350 0.000 0.000 0.305 54 T C -1.741 173.002 174.700 0.072 0.000 1.092 54 T CA -0.749 61.395 62.100 0.073 0.000 1.008 54 T CB 1.552 70.457 68.868 0.063 0.000 1.102 54 T HN 0.575 nan 8.240 nan 0.000 0.469 55 L N 4.019 125.283 121.223 0.068 0.000 2.543 55 L HA 0.739 5.079 4.340 0.000 0.000 0.265 55 L C -1.138 175.787 176.870 0.092 0.000 0.945 55 L CA -0.396 54.500 54.840 0.094 0.000 0.869 55 L CB 1.959 44.090 42.059 0.120 0.000 1.294 55 L HN 0.903 nan 8.230 nan 0.000 0.405 56 S N 2.995 118.750 115.700 0.092 0.000 2.547 56 S HA 0.765 5.235 4.470 0.000 0.000 0.281 56 S C -1.207 173.451 174.600 0.097 0.000 1.118 56 S CA -0.631 57.576 58.200 0.012 0.000 0.947 56 S CB 1.752 64.935 63.200 -0.028 0.000 1.053 56 S HN 0.612 nan 8.310 nan 0.000 0.482 57 Y N -0.409 119.909 120.300 0.029 0.000 2.553 57 Y HA 0.752 5.302 4.550 0.000 0.000 0.347 57 Y C -0.592 175.337 175.900 0.047 0.000 1.019 57 Y CA -1.370 56.748 58.100 0.031 0.000 1.032 57 Y CB 1.332 39.809 38.460 0.029 0.000 1.284 57 Y HN 0.860 nan 8.280 nan 0.000 0.466 58 R N 1.043 121.656 120.500 0.189 0.000 2.255 58 R HA 0.539 4.879 4.340 0.000 0.000 0.326 58 R C -1.178 175.230 176.300 0.181 0.000 0.986 58 R CA -0.375 55.804 56.100 0.132 0.000 0.847 58 R CB 1.127 31.491 30.300 0.105 0.000 1.111 58 R HN 0.953 nan 8.270 nan 0.000 0.452 59 T N 3.528 118.171 114.554 0.149 0.000 3.427 59 T HA 0.255 4.605 4.350 0.000 0.000 0.306 59 T C -0.270 174.483 174.700 0.089 0.000 1.733 59 T CA 0.080 62.267 62.100 0.145 0.000 1.599 59 T CB 0.816 69.790 68.868 0.177 0.000 0.964 59 T HN 0.907 nan 8.240 nan 0.000 0.701 60 G N 2.888 111.736 108.800 0.080 0.000 2.261 60 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 60 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 60 G C 0.684 175.604 174.900 0.034 0.000 0.572 60 G CA 0.266 45.398 45.100 0.055 0.000 1.011 60 G HN 0.954 nan 8.290 nan 0.000 0.328 61 L N -1.879 119.366 121.223 0.037 0.000 4.982 61 L HA -0.174 4.166 4.340 0.000 0.000 0.402 61 L C 1.054 177.915 176.870 -0.015 0.000 0.863 61 L CA 2.112 56.955 54.840 0.005 0.000 1.876 61 L CB -1.450 40.589 42.059 -0.033 0.000 1.554 61 L HN 0.802 nan 8.230 nan 0.000 0.603 62 K N 1.181 121.594 120.400 0.022 0.000 2.259 62 K HA 0.815 5.135 4.320 0.000 0.000 0.249 62 K C -0.928 175.722 176.600 0.082 0.000 0.942 62 K CA -0.685 55.616 56.287 0.024 0.000 0.816 62 K CB 2.096 34.595 32.500 -0.001 0.000 1.155 62 K HN 0.148 nan 8.250 nan 0.000 0.428 63 I N 2.413 123.059 120.570 0.126 0.000 2.499 63 I HA 0.203 4.373 4.170 0.000 0.000 0.288 63 I C -0.809 175.287 176.117 -0.035 0.000 1.048 63 I CA -0.756 60.582 61.300 0.063 0.000 1.062 63 I CB 2.497 40.592 38.000 0.158 0.000 1.238 63 I HN 0.578 nan 8.210 nan 0.000 0.426 64 T N 3.746 118.125 114.554 -0.291 0.000 2.794 64 T HA 0.400 4.750 4.350 0.000 0.000 0.280 64 T C -0.307 174.197 174.700 -0.327 0.000 0.987 64 T CA -0.525 61.350 62.100 -0.375 0.000 0.993 64 T CB 1.332 69.739 68.868 -0.768 0.000 0.939 64 T HN 0.440 nan 8.240 nan 0.000 0.449 65 S N 3.227 118.839 115.700 -0.148 0.000 2.733 65 S HA 0.485 4.955 4.470 0.000 0.000 0.307 65 S C -0.593 173.987 174.600 -0.033 0.000 1.127 65 S CA -0.681 57.470 58.200 -0.083 0.000 1.097 65 S CB 0.199 63.366 63.200 -0.055 0.000 1.003 65 S HN 0.425 nan 8.310 nan 0.000 0.477 66 L N 2.687 123.909 121.223 -0.002 0.000 2.325 66 L HA 0.779 5.119 4.340 0.000 0.000 0.279 66 L C 0.549 177.438 176.870 0.033 0.000 1.054 66 L CA -0.125 54.733 54.840 0.030 0.000 0.804 66 L CB 1.644 43.742 42.059 0.065 0.000 1.200 66 L HN 0.556 nan 8.230 nan 0.000 0.436 67 T N 1.550 116.123 114.554 0.031 0.000 2.916 67 T HA 0.576 4.926 4.350 0.000 0.000 0.305 67 T C -1.475 173.245 174.700 0.032 0.000 1.119 67 T CA -0.545 61.575 62.100 0.033 0.000 1.008 67 T CB 1.522 70.406 68.868 0.025 0.000 1.129 67 T HN 0.725 nan 8.240 nan 0.000 0.480 68 E N 2.538 122.759 120.200 0.036 0.000 2.304 68 E HA 0.611 4.961 4.350 0.000 0.000 0.277 68 E C -1.764 174.855 176.600 0.032 0.000 0.898 68 E CA -0.755 55.664 56.400 0.032 0.000 0.764 68 E CB 2.103 31.822 29.700 0.032 0.000 1.216 68 E HN 0.529 nan 8.360 nan 0.000 0.419 69 V N 4.013 123.942 119.914 0.025 0.000 2.588 69 V HA 0.479 4.599 4.120 0.000 0.000 0.304 69 V C -0.249 175.854 176.094 0.016 0.000 1.042 69 V CA -0.846 61.468 62.300 0.022 0.000 0.877 69 V CB 1.566 33.400 31.823 0.019 0.000 0.996 69 V HN 0.514 nan 8.190 nan 0.000 0.425 70 V N 1.912 121.835 119.914 0.016 0.000 2.680 70 V HA 0.961 5.081 4.120 0.000 0.000 0.309 70 V C -0.179 175.919 176.094 0.006 0.000 1.052 70 V CA -0.663 61.642 62.300 0.010 0.000 0.908 70 V CB 1.255 33.085 31.823 0.012 0.000 1.001 70 V HN 1.148 nan 8.190 nan 0.000 0.431 71 c N 1.022 119.623 118.600 0.002 0.000 3.213 71 c HA 1.004 5.574 4.570 0.000 0.000 0.319 71 c C 0.603 174.691 174.090 -0.003 0.000 1.386 71 c CA 0.024 56.353 56.329 0.000 0.000 1.494 71 c CB 1.259 43.769 42.510 -0.001 0.000 1.905 71 c HN 1.555 nan 8.230 nan 0.000 0.456 72 G N 0.527 109.326 108.800 -0.003 0.000 4.904 72 G HA2 0.572 4.532 3.960 0.000 0.000 0.265 72 G HA3 0.572 4.532 3.960 0.000 0.000 0.265 72 G C -0.871 174.027 174.900 -0.004 0.000 1.227 72 G CA -0.101 44.997 45.100 -0.004 0.000 0.926 72 G HN 0.691 nan 8.290 nan 0.000 0.581 73 L N -0.351 120.869 121.223 -0.004 0.000 2.393 73 L HA 0.433 4.773 4.340 0.000 0.000 0.260 73 L C -0.875 175.992 176.870 -0.005 0.000 1.002 73 L CA -1.356 53.481 54.840 -0.004 0.000 0.818 73 L CB 2.329 44.386 42.059 -0.004 0.000 1.369 73 L HN -0.029 nan 8.230 nan 0.000 0.412 74 D N 3.119 123.516 120.400 -0.005 0.000 2.662 74 D HA 0.029 4.669 4.640 0.000 0.000 0.233 74 D C 1.056 177.353 176.300 -0.005 0.000 1.129 74 D CA 0.760 54.757 54.000 -0.005 0.000 0.851 74 D CB 0.600 41.398 40.800 -0.004 0.000 1.152 74 D HN 0.504 nan 8.370 nan 0.000 0.507 75 L N 1.249 122.469 121.223 -0.006 0.000 4.312 75 L HA -0.375 3.965 4.340 0.000 0.000 0.427 75 L C 2.130 178.997 176.870 -0.005 0.000 1.149 75 L CA 0.550 55.387 54.840 -0.006 0.000 0.978 75 L CB -2.333 39.724 42.059 -0.005 0.000 1.963 75 L HN 0.683 nan 8.230 nan 0.000 0.970 76 c N -2.425 116.172 118.600 -0.005 0.000 2.402 76 c HA -0.119 4.451 4.570 0.000 0.000 0.301 76 c C 1.756 175.844 174.090 -0.003 0.000 1.455 76 c CA 1.036 57.362 56.329 -0.004 0.000 1.787 76 c CB -1.645 40.863 42.510 -0.004 0.000 1.726 76 c HN 0.732 nan 8.230 nan 0.000 0.565 77 N N 0.118 118.816 118.700 -0.004 0.000 2.362 77 N HA -0.002 4.738 4.740 0.000 0.000 0.204 77 N C 1.810 177.318 175.510 -0.002 0.000 1.166 77 N CA -0.064 52.984 53.050 -0.003 0.000 0.831 77 N CB -0.142 38.342 38.487 -0.006 0.000 1.008 77 N HN 0.758 nan 8.380 nan 0.000 0.472 78 Q N -0.309 119.490 119.800 -0.002 0.000 2.394 78 Q HA 0.126 4.466 4.340 0.000 0.000 0.218 78 Q C 0.871 176.870 176.000 -0.001 0.000 0.907 78 Q CA -0.030 55.772 55.803 -0.002 0.000 0.919 78 Q CB 0.245 28.981 28.738 -0.002 0.000 1.051 78 Q HN 0.285 nan 8.270 nan 0.000 0.538 79 G N 0.790 109.589 108.800 -0.001 0.000 3.026 79 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 79 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 79 G C -0.021 174.879 174.900 -0.000 0.000 1.241 79 G CA 0.600 45.699 45.100 -0.001 0.000 0.858 79 G HN 0.572 nan 8.290 nan 0.000 0.592 80 N N -2.424 116.275 118.700 -0.001 0.000 2.532 80 N HA -0.100 4.640 4.740 0.000 0.000 0.324 80 N C 0.528 176.037 175.510 -0.002 0.000 0.609 80 N CA 0.433 53.483 53.050 -0.000 0.000 1.102 80 N CB -0.180 38.307 38.487 0.001 0.000 2.059 80 N HN 0.703 nan 8.380 nan 0.000 1.570 81 S N 0.013 115.711 115.700 -0.004 0.000 2.080 81 S HA 0.569 5.039 4.470 0.000 0.000 0.162 81 S C 0.331 174.927 174.600 -0.008 0.000 1.618 81 S CA -0.162 58.035 58.200 -0.006 0.000 1.200 81 S CB 0.625 63.822 63.200 -0.004 0.000 1.135 81 S HN 0.426 nan 8.310 nan 0.000 0.455 82 G N 1.215 110.009 108.800 -0.010 0.000 2.958 82 G HA2 0.392 4.352 3.960 0.000 0.000 0.225 82 G HA3 0.392 4.352 3.960 0.000 0.000 0.225 82 G C 0.156 175.046 174.900 -0.017 0.000 1.036 82 G CA -0.824 44.269 45.100 -0.012 0.000 0.880 82 G HN 0.605 nan 8.290 nan 0.000 0.557 83 R N -1.340 119.151 120.500 -0.017 0.000 1.024 83 R HA -0.071 4.269 4.340 0.000 0.000 0.429 83 R C 0.378 176.662 176.300 -0.027 0.000 1.365 83 R CA 0.209 56.296 56.100 -0.022 0.000 1.302 83 R CB -1.052 29.232 30.300 -0.028 0.000 3.631 83 R HN 0.563 nan 8.270 nan 0.000 0.508 84 A N 1.965 124.768 122.820 -0.029 0.000 3.699 84 A HA 0.700 5.020 4.320 0.000 0.000 0.167 84 A C -0.252 177.285 177.584 -0.077 0.000 1.780 84 A CA -0.070 51.947 52.037 -0.034 0.000 1.483 84 A CB 0.515 19.510 19.000 -0.008 0.000 1.720 84 A HN 0.323 nan 8.150 nan 0.000 0.671 85 V N 1.500 121.347 119.914 -0.111 0.000 2.311 85 V HA 0.296 4.416 4.120 0.000 0.000 0.275 85 V C -0.254 175.597 176.094 -0.405 0.000 1.022 85 V CA -0.310 61.817 62.300 -0.288 0.000 0.830 85 V CB 0.421 32.010 31.823 -0.390 0.000 1.012 85 V HN 0.636 nan 8.190 nan 0.000 0.452 86 T N 6.012 120.389 114.554 -0.296 0.000 2.775 86 T HA 0.294 4.644 4.350 0.000 0.000 0.281 86 T C -0.164 174.385 174.700 -0.252 0.000 0.908 86 T CA 0.389 62.374 62.100 -0.191 0.000 1.123 86 T CB -0.516 68.292 68.868 -0.099 0.000 0.879 86 T HN 0.400 nan 8.240 nan 0.000 0.547 87 Y N 1.433 121.749 120.300 0.026 0.000 2.326 87 Y HA 0.487 5.037 4.550 0.000 0.000 0.324 87 Y C 1.022 176.973 175.900 0.085 0.000 1.291 87 Y CA -0.624 57.503 58.100 0.046 0.000 1.348 87 Y CB 1.143 39.642 38.460 0.066 0.000 1.294 87 Y HN 0.511 nan 8.280 nan 0.000 0.525 88 S N 1.758 117.607 115.700 0.247 0.000 2.481 88 S HA 0.491 4.961 4.470 0.000 0.000 0.262 88 S C -1.319 173.261 174.600 -0.034 0.000 1.061 88 S CA -0.891 57.410 58.200 0.169 0.000 1.039 88 S CB 0.267 63.526 63.200 0.099 0.000 1.170 88 S HN 0.707 nan 8.310 nan 0.000 0.437 89 R N 1.627 121.881 120.500 -0.411 0.000 2.828 89 R HA 0.554 4.894 4.340 0.000 0.000 0.264 89 R C 1.358 177.342 176.300 -0.527 0.000 1.022 89 R CA -0.310 55.420 56.100 -0.616 0.000 1.021 89 R CB 1.301 31.034 30.300 -0.946 0.000 1.163 89 R HN 0.694 nan 8.270 nan 0.000 0.494 90 S N 0.863 116.378 115.700 -0.308 0.000 2.388 90 S HA 0.023 4.493 4.470 0.000 0.000 0.223 90 S C 0.691 175.199 174.600 -0.152 0.000 1.034 90 S CA 0.299 58.404 58.200 -0.158 0.000 0.963 90 S CB 0.218 63.364 63.200 -0.089 0.000 0.827 90 S HN 0.490 nan 8.310 nan 0.000 0.481 91 R N 0.819 121.197 120.500 -0.204 0.000 2.443 91 R HA 0.367 4.707 4.340 0.000 0.000 0.287 91 R C -1.577 174.650 176.300 -0.122 0.000 1.425 91 R CA -0.441 55.600 56.100 -0.098 0.000 1.300 91 R CB 0.626 30.900 30.300 -0.043 0.000 1.129 91 R HN 0.344 nan 8.270 nan 0.000 0.577 92 Y N 1.291 121.586 120.300 -0.010 0.000 2.578 92 Y HA -0.025 4.525 4.550 0.000 0.000 0.339 92 Y C 0.892 176.783 175.900 -0.016 0.000 1.231 92 Y CA -0.350 57.739 58.100 -0.019 0.000 1.461 92 Y CB 0.406 38.854 38.460 -0.020 0.000 1.323 92 Y HN 0.383 nan 8.280 nan 0.000 0.590 93 L N 4.213 125.515 121.223 0.132 0.000 2.410 93 L HA 0.177 4.517 4.340 0.000 0.000 0.273 93 L C -0.203 176.711 176.870 0.074 0.000 1.152 93 L CA -0.275 54.609 54.840 0.074 0.000 0.855 93 L CB 0.176 42.261 42.059 0.045 0.000 1.129 93 L HN 0.717 nan 8.230 nan 0.000 0.463 94 E N 4.476 124.709 120.200 0.055 0.000 2.166 94 E HA 0.562 4.912 4.350 0.000 0.000 0.275 94 E C -1.125 175.494 176.600 0.032 0.000 0.941 94 E CA -0.911 55.515 56.400 0.043 0.000 0.784 94 E CB 1.184 30.909 29.700 0.042 0.000 1.115 94 E HN 0.553 nan 8.360 nan 0.000 0.399 95 c N 2.808 121.423 118.600 0.026 0.000 2.771 95 c HA 0.548 5.118 4.570 0.000 0.000 0.333 95 c C 0.067 174.163 174.090 0.011 0.000 1.267 95 c CA -0.966 55.374 56.329 0.018 0.000 1.721 95 c CB 0.769 43.291 42.510 0.020 0.000 2.222 95 c HN 0.742 nan 8.230 nan 0.000 0.485 96 I N 1.786 122.349 120.570 -0.012 0.000 2.532 96 I HA 0.487 4.657 4.170 0.000 0.000 0.292 96 I C 0.425 176.512 176.117 -0.049 0.000 1.014 96 I CA 0.820 62.095 61.300 -0.042 0.000 1.340 96 I CB 1.075 39.002 38.000 -0.122 0.000 1.422 96 I HN 0.701 nan 8.210 nan 0.000 0.528 97 S N 4.138 119.820 115.700 -0.030 0.000 2.546 97 S HA 0.839 5.309 4.470 0.000 0.000 0.274 97 S C -0.881 173.744 174.600 0.042 0.000 1.121 97 S CA -0.351 57.859 58.200 0.017 0.000 0.887 97 S CB 1.260 64.503 63.200 0.071 0.000 1.094 97 S HN 0.958 nan 8.310 nan 0.000 0.474 98 c N 1.039 119.678 118.600 0.065 0.000 3.176 98 c HA 0.961 5.531 4.570 0.000 0.000 0.343 98 c C -0.146 173.982 174.090 0.063 0.000 1.332 98 c CA -0.161 56.227 56.329 0.097 0.000 1.200 98 c CB 0.537 43.111 42.510 0.106 0.000 1.440 98 c HN 1.284 nan 8.230 nan 0.000 0.458 99 G N 0.202 109.043 108.800 0.069 0.000 2.690 99 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 99 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 99 G C 0.151 175.068 174.900 0.029 0.000 1.399 99 G CA 0.226 45.313 45.100 -0.022 0.000 0.890 99 G HN 1.107 nan 8.290 nan 0.000 0.485 100 S N -0.077 115.629 115.700 0.010 0.000 2.428 100 S HA -0.122 4.348 4.470 0.000 0.000 0.230 100 S C 2.805 177.432 174.600 0.045 0.000 1.014 100 S CA 1.560 59.788 58.200 0.047 0.000 0.957 100 S CB -0.221 63.006 63.200 0.045 0.000 0.784 100 S HN 0.936 nan 8.310 nan 0.000 0.499 101 S N 3.285 119.014 115.700 0.048 0.000 2.389 101 S HA -0.252 4.218 4.470 0.000 0.000 0.229 101 S C 1.304 175.939 174.600 0.059 0.000 1.048 101 S CA 1.759 59.998 58.200 0.065 0.000 1.117 101 S CB -0.886 62.376 63.200 0.103 0.000 1.020 101 S HN 0.724 nan 8.310 nan 0.000 0.430 102 D N 0.657 121.096 120.400 0.065 0.000 2.395 102 D HA 0.208 4.848 4.640 0.000 0.000 0.226 102 D C 0.644 176.969 176.300 0.043 0.000 1.146 102 D CA -0.185 53.846 54.000 0.051 0.000 0.830 102 D CB -0.783 40.049 40.800 0.054 0.000 0.958 102 D HN 0.488 nan 8.370 nan 0.000 0.501 103 M N 0.305 119.931 119.600 0.043 0.000 2.545 103 M HA -0.304 4.176 4.480 0.000 0.000 0.192 103 M C 1.152 177.472 176.300 0.034 0.000 0.512 103 M CA 0.896 56.217 55.300 0.035 0.000 0.508 103 M CB -1.547 31.066 32.600 0.022 0.000 1.844 103 M HN 0.350 nan 8.290 nan 0.000 0.756 104 S N -1.889 113.842 115.700 0.053 0.000 2.382 104 S HA -0.060 4.410 4.470 0.000 0.000 0.228 104 S C 1.057 175.710 174.600 0.090 0.000 1.027 104 S CA 0.874 59.113 58.200 0.065 0.000 0.991 104 S CB -0.230 63.025 63.200 0.092 0.000 0.823 104 S HN 0.684 nan 8.310 nan 0.000 0.469 111 Q N 0.644 120.551 119.800 0.179 0.000 2.544 111 Q HA 0.392 4.733 4.340 0.000 0.000 0.194 111 Q C -0.111 175.941 176.000 0.087 0.000 1.104 111 Q CA -0.236 55.633 55.803 0.110 0.000 1.131 111 Q CB 0.728 29.522 28.738 0.093 0.000 1.210 111 Q HN 0.474 nan 8.270 nan 0.000 0.639 112 S N -0.479 115.260 115.700 0.065 0.000 2.542 112 S HA 0.688 5.158 4.470 0.000 0.000 0.293 112 S C -1.887 172.735 174.600 0.038 0.000 1.089 112 S CA -0.680 57.549 58.200 0.047 0.000 0.961 112 S CB 0.962 64.187 63.200 0.043 0.000 1.062 112 S HN 0.357 nan 8.310 nan 0.000 0.483 113 L N 3.537 124.776 121.223 0.028 0.000 2.438 113 L HA 0.518 4.858 4.340 0.000 0.000 0.270 113 L C -1.118 175.753 176.870 0.002 0.000 0.972 113 L CA -0.217 54.631 54.840 0.014 0.000 0.831 113 L CB 2.105 44.178 42.059 0.024 0.000 1.273 113 L HN 0.610 nan 8.230 nan 0.000 0.405 114 Q N 3.718 123.502 119.800 -0.027 0.000 2.307 114 Q HA 0.278 4.618 4.340 0.000 0.000 0.259 114 Q C -0.813 175.147 176.000 -0.067 0.000 0.998 114 Q CA -0.229 55.545 55.803 -0.048 0.000 0.923 114 Q CB 1.149 29.807 28.738 -0.134 0.000 1.196 114 Q HN 0.674 nan 8.270 nan 0.000 0.416 115 c N 3.352 121.948 118.600 -0.007 0.000 2.482 115 c HA 0.181 4.751 4.570 0.000 0.000 0.378 115 c C 1.918 176.009 174.090 0.002 0.000 1.284 115 c CA -0.684 55.642 56.329 -0.005 0.000 1.826 115 c CB -0.036 42.489 42.510 0.026 0.000 2.473 115 c HN 0.802 nan 8.230 nan 0.000 0.562 116 R N 1.733 122.193 120.500 -0.066 0.000 2.285 116 R HA -0.008 4.332 4.340 0.000 0.000 0.213 116 R C 0.129 176.447 176.300 0.030 0.000 1.068 116 R CA 0.912 56.971 56.100 -0.069 0.000 1.004 116 R CB 0.096 30.331 30.300 -0.110 0.000 0.873 116 R HN 0.726 nan 8.270 nan 0.000 0.467 117 S N 0.192 115.856 115.700 -0.059 0.000 2.599 117 S HA 0.401 4.871 4.470 0.000 0.000 0.287 117 S C -2.273 172.166 174.600 -0.267 0.000 1.105 117 S CA -1.234 56.782 58.200 -0.307 0.000 0.899 117 S CB 2.566 65.563 63.200 -0.339 0.000 1.100 117 S HN 0.046 nan 8.310 nan 0.000 0.482 118 P HA 0.017 nan 4.420 nan 0.000 0.235 118 P C 0.873 178.066 177.300 -0.180 0.000 1.177 118 P CA 0.597 63.555 63.100 -0.238 0.000 0.785 118 P CB 0.184 31.743 31.700 -0.236 0.000 0.885 119 E N 0.805 120.868 120.200 -0.229 0.000 2.435 119 E HA -0.042 4.308 4.350 0.000 0.000 0.195 119 E C 0.270 176.814 176.600 -0.093 0.000 1.029 119 E CA 0.385 56.659 56.400 -0.210 0.000 0.865 119 E CB -0.874 28.630 29.700 -0.326 0.000 0.833 119 E HN 0.290 nan 8.360 nan 0.000 0.510 120 E N 1.019 121.193 120.200 -0.044 0.000 2.392 120 E HA 0.146 4.496 4.350 0.000 0.000 0.264 120 E C -0.050 176.594 176.600 0.074 0.000 1.024 120 E CA 0.202 56.634 56.400 0.054 0.000 0.903 120 E CB 0.680 30.389 29.700 0.015 0.000 0.963 120 E HN 0.261 nan 8.360 nan 0.000 0.432 121 Q N 0.595 120.460 119.800 0.107 0.000 2.633 121 Q HA 0.395 4.735 4.340 0.000 0.000 0.292 121 Q C -1.007 175.024 176.000 0.051 0.000 1.089 121 Q CA -0.935 54.913 55.803 0.076 0.000 0.811 121 Q CB 1.821 30.613 28.738 0.090 0.000 1.472 121 Q HN 0.525 nan 8.270 nan 0.000 0.464 122 c N 1.590 120.213 118.600 0.038 0.000 2.527 122 c HA 0.508 5.078 4.570 0.000 0.000 0.396 122 c C -0.112 173.991 174.090 0.022 0.000 1.289 122 c CA -0.395 55.951 56.329 0.028 0.000 2.047 122 c CB -0.996 41.528 42.510 0.024 0.000 2.568 122 c HN 0.451 nan 8.230 nan 0.000 0.573 123 L N 3.134 124.370 121.223 0.021 0.000 2.362 123 L HA 0.554 4.894 4.340 0.000 0.000 0.271 123 L C -0.541 176.338 176.870 0.015 0.000 1.002 123 L CA -0.157 54.692 54.840 0.014 0.000 0.818 123 L CB 1.687 43.755 42.059 0.014 0.000 1.298 123 L HN 0.569 nan 8.230 nan 0.000 0.420 124 D N 2.086 122.503 120.400 0.028 0.000 2.473 124 D HA 0.380 5.020 4.640 0.000 0.000 0.253 124 D C -1.489 174.842 176.300 0.052 0.000 1.233 124 D CA -0.167 53.862 54.000 0.048 0.000 0.908 124 D CB 2.276 43.131 40.800 0.092 0.000 1.170 124 D HN 0.082 nan 8.370 nan 0.000 0.558 125 V N 4.015 123.935 119.914 0.009 0.000 2.378 125 V HA 0.365 4.485 4.120 0.000 0.000 0.288 125 V C 0.246 176.302 176.094 -0.065 0.000 1.016 125 V CA -0.760 61.523 62.300 -0.028 0.000 0.840 125 V CB 1.739 33.526 31.823 -0.060 0.000 0.994 125 V HN 0.335 nan 8.190 nan 0.000 0.431 126 V N 4.334 124.190 119.914 -0.097 0.000 2.427 126 V HA 0.622 4.742 4.120 0.000 0.000 0.286 126 V C 0.169 176.035 176.094 -0.380 0.000 1.034 126 V CA -0.101 62.038 62.300 -0.268 0.000 0.893 126 V CB 2.089 33.722 31.823 -0.315 0.000 0.982 126 V HN 0.956 nan 8.190 nan 0.000 0.452 127 T N 4.325 118.637 114.554 -0.402 0.000 3.066 127 T HA 0.362 4.712 4.350 0.000 0.000 0.318 127 T C -0.939 173.601 174.700 -0.266 0.000 0.979 127 T CA -0.367 61.456 62.100 -0.461 0.000 1.025 127 T CB 0.285 68.973 68.868 -0.300 0.000 1.002 127 T HN 0.795 nan 8.240 nan 0.000 0.453 128 H N 2.229 121.078 119.070 -0.368 0.000 2.589 128 H HA 0.209 4.765 4.556 0.000 0.000 0.351 128 H C -0.059 175.330 175.328 0.102 0.000 1.074 128 H CA -0.810 55.199 56.048 -0.064 0.000 1.203 128 H CB 1.073 30.876 29.762 0.069 0.000 1.558 128 H HN 0.954 nan 8.280 nan 0.000 0.522 129 W N 5.844 127.049 121.300 -0.159 0.000 5.538 129 W HA -0.226 4.434 4.660 0.000 0.000 0.377 129 W C -2.072 174.414 176.519 -0.055 0.000 1.406 129 W CA 0.190 57.434 57.345 -0.168 0.000 0.940 129 W CB -1.028 28.213 29.460 -0.366 0.000 2.536 129 W HN 0.394 nan 8.180 nan 0.000 1.504 130 I N 2.724 123.222 120.570 -0.120 0.000 2.497 130 I HA 0.248 4.418 4.170 0.000 0.000 0.284 130 I C 0.592 176.652 176.117 -0.094 0.000 1.060 130 I CA -0.003 61.177 61.300 -0.200 0.000 1.071 130 I CB 1.127 39.086 38.000 -0.067 0.000 1.216 130 I HN 0.346 nan 8.210 nan 0.000 0.442 138 P HA 0.282 nan 4.420 nan 0.000 0.274 138 P C -1.580 175.751 177.300 0.051 0.000 1.260 138 P CA -0.269 62.858 63.100 0.046 0.000 0.793 138 P CB 0.405 32.129 31.700 0.040 0.000 1.048 139 K N 0.639 121.070 120.400 0.052 0.000 2.561 139 K HA 0.189 4.509 4.320 0.000 0.000 0.254 139 K C -1.236 175.389 176.600 0.041 0.000 0.942 139 K CA -0.633 55.688 56.287 0.056 0.000 0.818 139 K CB 2.008 34.554 32.500 0.077 0.000 1.306 139 K HN 0.443 nan 8.250 nan 0.000 0.435 140 D N 1.717 122.133 120.400 0.026 0.000 2.361 140 D HA 0.061 4.701 4.640 0.000 0.000 0.239 140 D C -0.595 175.697 176.300 -0.013 0.000 1.200 140 D CA 0.455 54.456 54.000 0.002 0.000 0.915 140 D CB 1.033 41.822 40.800 -0.018 0.000 1.170 140 D HN 0.449 nan 8.370 nan 0.000 0.444 141 D N 0.634 121.004 120.400 -0.049 0.000 2.313 141 D HA 0.065 4.705 4.640 0.000 0.000 0.247 141 D C 1.013 177.245 176.300 -0.113 0.000 1.094 141 D CA -0.265 53.694 54.000 -0.070 0.000 0.925 141 D CB 1.251 41.980 40.800 -0.118 0.000 1.188 141 D HN 0.264 nan 8.370 nan 0.000 0.430 142 R N 0.578 121.012 120.500 -0.110 0.000 2.062 142 R HA -0.046 4.294 4.340 0.000 0.000 0.231 142 R C 0.229 176.237 176.300 -0.486 0.000 1.136 142 R CA 1.553 57.500 56.100 -0.256 0.000 0.948 142 R CB 0.090 30.280 30.300 -0.184 0.000 0.845 142 R HN 0.505 nan 8.270 nan 0.000 0.430 143 H N -1.229 117.787 119.070 -0.090 0.000 2.637 143 H HA 0.471 5.027 4.556 0.000 0.000 0.363 143 H C -1.337 173.901 175.328 -0.149 0.000 1.131 143 H CA -0.948 55.042 56.048 -0.096 0.000 1.183 143 H CB 1.785 31.512 29.762 -0.058 0.000 1.637 143 H HN -0.010 nan 8.280 nan 0.000 0.531 144 L N 2.270 123.464 121.223 -0.048 0.000 2.493 144 L HA 0.398 4.738 4.340 0.000 0.000 0.265 144 L C -0.862 175.956 176.870 -0.086 0.000 0.954 144 L CA -0.226 54.499 54.840 -0.191 0.000 0.844 144 L CB 2.018 43.887 42.059 -0.317 0.000 1.302 144 L HN 0.565 nan 8.230 nan 0.000 0.405 145 R N 2.141 122.604 120.500 -0.061 0.000 2.575 145 R HA 0.888 5.228 4.340 0.000 0.000 0.293 145 R C -0.485 175.841 176.300 0.044 0.000 0.983 145 R CA -0.497 55.590 56.100 -0.021 0.000 0.887 145 R CB 2.286 32.538 30.300 -0.080 0.000 1.184 145 R HN 0.853 nan 8.270 nan 0.000 0.445 146 G N 0.860 109.690 108.800 0.051 0.000 2.393 146 G HA2 0.226 4.186 3.960 0.000 0.000 0.264 146 G HA3 0.226 4.186 3.960 0.000 0.000 0.264 146 G C -1.423 173.513 174.900 0.060 0.000 1.221 146 G CA -0.485 44.663 45.100 0.081 0.000 0.912 146 G HN 0.594 nan 8.290 nan 0.000 0.483 147 c N -0.008 118.630 118.600 0.064 0.000 2.397 147 c HA 1.060 5.630 4.570 0.000 0.000 0.343 147 c C 0.860 174.985 174.090 0.058 0.000 1.188 147 c CA 0.866 57.224 56.329 0.048 0.000 1.992 147 c CB 0.499 43.027 42.510 0.029 0.000 2.358 147 c HN 1.912 nan 8.230 nan 0.000 0.518 148 G N 0.619 109.457 108.800 0.064 0.000 2.341 148 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 148 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 148 G C -2.277 172.706 174.900 0.137 0.000 1.298 148 G CA -0.522 44.629 45.100 0.085 0.000 0.868 148 G HN 0.678 nan 8.290 nan 0.000 0.540 149 Y N -0.033 120.266 120.300 -0.003 0.000 2.354 149 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 149 Y C -0.668 175.229 175.900 -0.005 0.000 1.011 149 Y CA -0.811 57.284 58.100 -0.009 0.000 1.099 149 Y CB 1.476 39.926 38.460 -0.017 0.000 1.179 149 Y HN 0.627 nan 8.280 nan 0.000 0.442 150 L N 7.374 128.315 121.223 -0.471 0.000 2.359 150 L HA 0.534 4.874 4.340 0.000 0.000 0.256 150 L C -1.869 174.748 176.870 -0.422 0.000 1.026 150 L CA -2.300 52.360 54.840 -0.300 0.000 0.828 150 L CB 2.192 44.151 42.059 -0.165 0.000 1.406 150 L HN 0.395 nan 8.230 nan 0.000 0.413 151 P HA -0.266 nan 4.420 nan 0.000 0.214 151 P C 1.373 178.552 177.300 -0.203 0.000 1.099 151 P CA 2.199 65.197 63.100 -0.170 0.000 0.976 151 P CB -0.014 31.633 31.700 -0.088 0.000 0.774 152 G N -1.325 107.374 108.800 -0.169 0.000 2.581 152 G HA2 -0.293 3.668 3.960 0.000 0.000 0.223 152 G HA3 -0.293 3.668 3.960 0.000 0.000 0.223 152 G C 0.342 175.138 174.900 -0.173 0.000 1.094 152 G CA 0.573 45.584 45.100 -0.150 0.000 0.736 152 G HN 0.366 nan 8.290 nan 0.000 0.588 153 c N 2.079 120.505 118.600 -0.289 0.000 2.596 153 c HA 0.331 4.902 4.570 0.000 0.000 0.414 153 c C -1.114 172.908 174.090 -0.113 0.000 1.396 153 c CA -1.269 54.895 56.329 -0.276 0.000 1.698 153 c CB 0.510 42.656 42.510 -0.607 0.000 2.572 153 c HN 0.369 nan 8.230 nan 0.000 0.604 154 P HA 0.768 nan 4.420 nan 0.000 0.289 154 P C 0.195 177.479 177.300 -0.026 0.000 1.300 154 P CA 0.441 63.532 63.100 -0.015 0.000 0.828 154 P CB 0.972 32.693 31.700 0.036 0.000 1.235 155 G N -0.610 108.181 108.800 -0.017 0.000 2.416 155 G HA2 0.304 4.264 3.960 0.000 0.000 0.203 155 G HA3 0.304 4.264 3.960 0.000 0.000 0.203 155 G C -1.011 173.867 174.900 -0.036 0.000 1.227 155 G CA -0.037 45.056 45.100 -0.012 0.000 1.041 155 G HN 1.144 nan 8.290 nan 0.000 0.546 156 S N -0.542 115.125 115.700 -0.056 0.000 2.533 156 S HA 0.766 5.236 4.470 0.000 0.000 0.271 156 S C -0.911 173.537 174.600 -0.252 0.000 1.143 156 S CA 0.217 58.327 58.200 -0.151 0.000 0.891 156 S CB 1.948 65.136 63.200 -0.019 0.000 1.105 156 S HN 2.272 nan 8.310 nan 0.000 0.468 157 N N 0.059 118.460 118.700 -0.499 0.000 2.357 157 N HA 0.878 5.618 4.740 0.000 0.000 0.284 157 N C -0.459 174.651 175.510 -0.668 0.000 1.236 157 N CA -0.658 52.151 53.050 -0.401 0.000 0.774 157 N CB 1.638 40.018 38.487 -0.179 0.000 1.534 157 N HN 1.046 nan 8.380 nan 0.000 0.478 158 G N -1.042 107.661 108.800 -0.162 0.000 2.698 158 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 158 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 158 G C -2.252 172.915 174.900 0.445 0.000 1.437 158 G CA -0.785 44.427 45.100 0.187 0.000 0.852 158 G HN 0.616 nan 8.290 nan 0.000 0.499 159 F N 0.681 120.874 119.950 0.404 0.000 2.678 159 F HA 0.772 5.299 4.527 0.000 0.000 0.308 159 F C -1.151 175.012 175.800 0.605 0.000 1.118 159 F CA -0.681 57.566 58.000 0.412 0.000 0.959 159 F CB 2.106 41.292 39.000 0.310 0.000 1.305 159 F HN 1.020 nan 8.300 nan 0.000 0.443 160 H N 2.758 121.333 119.070 -0.826 0.000 3.140 160 H HA 0.605 5.161 4.556 0.000 0.000 0.336 160 H C -1.814 173.113 175.328 -0.668 0.000 1.142 160 H CA -0.788 55.011 56.048 -0.415 0.000 1.308 160 H CB 1.369 31.143 29.762 0.020 0.000 1.970 160 H HN 0.735 nan 8.280 nan 0.000 0.521 161 N N 1.298 119.751 118.700 -0.412 0.000 3.630 161 N HA 0.054 4.794 4.740 0.000 0.000 0.345 161 N C 1.103 176.586 175.510 -0.045 0.000 1.621 161 N CA -0.112 52.745 53.050 -0.322 0.000 0.678 161 N CB -0.039 38.351 38.487 -0.162 0.000 2.628 161 N HN 0.806 nan 8.380 nan 0.000 0.616 162 Q N -0.987 118.820 119.800 0.012 0.000 2.167 162 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 162 Q C -0.331 175.789 176.000 0.201 0.000 0.970 162 Q CA 1.748 57.636 55.803 0.142 0.000 0.855 162 Q CB -0.229 28.639 28.738 0.216 0.000 0.911 162 Q HN 0.501 nan 8.270 nan 0.000 0.438 163 D N -0.076 120.429 120.400 0.175 0.000 2.392 163 D HA 0.119 4.759 4.640 0.000 0.000 0.206 163 D C 0.005 176.373 176.300 0.113 0.000 1.046 163 D CA 0.625 54.718 54.000 0.156 0.000 0.865 163 D CB 1.110 41.918 40.800 0.013 0.000 0.969 163 D HN 0.162 nan 8.370 nan 0.000 0.509 164 T N -0.843 113.832 114.554 0.201 0.000 2.843 164 T HA 0.505 4.855 4.350 0.000 0.000 0.302 164 T C -2.211 172.722 174.700 0.387 0.000 1.232 164 T CA -0.672 61.572 62.100 0.240 0.000 1.009 164 T CB 1.220 70.258 68.868 0.284 0.000 1.254 164 T HN -0.156 nan 8.240 nan 0.000 0.504 165 F N 3.440 123.488 119.950 0.164 0.000 2.585 165 F HA 0.584 5.111 4.527 0.000 0.000 0.319 165 F C -1.417 174.429 175.800 0.077 0.000 1.165 165 F CA -0.813 57.310 58.000 0.204 0.000 0.949 165 F CB 1.271 40.378 39.000 0.179 0.000 1.218 165 F HN 0.644 nan 8.300 nan 0.000 0.453 166 H N 6.372 125.371 119.070 -0.118 0.000 2.609 166 H HA 0.481 5.037 4.556 0.000 0.000 0.344 166 H C -1.780 173.417 175.328 -0.217 0.000 1.040 166 H CA -0.530 55.383 56.048 -0.225 0.000 1.216 166 H CB 2.429 32.166 29.762 -0.043 0.000 1.529 166 H HN 0.662 nan 8.280 nan 0.000 0.519 167 F N 3.232 122.952 119.950 -0.384 0.000 2.588 167 F HA 0.323 4.851 4.527 0.000 0.000 0.314 167 F C -1.779 173.951 175.800 -0.117 0.000 1.134 167 F CA -0.851 57.024 58.000 -0.209 0.000 0.961 167 F CB 1.519 40.358 39.000 -0.268 0.000 1.239 167 F HN 0.346 nan 8.300 nan 0.000 0.448 168 L N 6.365 127.336 121.223 -0.421 0.000 2.406 168 L HA 0.541 4.881 4.340 0.000 0.000 0.272 168 L C -1.536 175.181 176.870 -0.255 0.000 0.980 168 L CA -0.395 54.317 54.840 -0.214 0.000 0.831 168 L CB 1.521 43.465 42.059 -0.191 0.000 1.253 168 L HN 0.604 nan 8.230 nan 0.000 0.406 169 K N 5.135 125.527 120.400 -0.013 0.000 2.358 169 K HA 0.595 4.915 4.320 0.000 0.000 0.260 169 K C -1.773 174.831 176.600 0.006 0.000 0.956 169 K CA -0.491 55.821 56.287 0.043 0.000 0.834 169 K CB 1.384 34.009 32.500 0.207 0.000 1.102 169 K HN 0.757 nan 8.250 nan 0.000 0.431 170 c N 5.809 124.397 118.600 -0.021 0.000 2.364 170 c HA 0.710 5.280 4.570 0.000 0.000 0.324 170 c C -0.869 173.221 174.090 0.001 0.000 1.234 170 c CA -0.440 55.873 56.329 -0.027 0.000 1.417 170 c CB -0.349 42.110 42.510 -0.085 0.000 2.101 170 c HN 0.947 nan 8.230 nan 0.000 0.466 171 c N 6.660 125.272 118.600 0.019 0.000 2.880 171 c HA 0.543 5.113 4.570 0.000 0.000 0.320 171 c C 0.695 174.806 174.090 0.035 0.000 1.176 171 c CA -0.324 56.023 56.329 0.030 0.000 1.390 171 c CB 1.605 44.135 42.510 0.034 0.000 1.846 171 c HN 1.013 nan 8.230 nan 0.000 0.478 172 Q N 2.425 122.246 119.800 0.035 0.000 2.354 172 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 172 Q C 0.570 176.585 176.000 0.025 0.000 0.933 172 Q CA 0.583 56.405 55.803 0.033 0.000 0.901 172 Q CB -0.190 28.567 28.738 0.031 0.000 1.007 172 Q HN 0.740 nan 8.270 nan 0.000 0.495 173 T N 2.356 116.925 114.554 0.025 0.000 2.900 173 T HA 0.074 4.424 4.350 0.000 0.000 0.307 173 T C -0.011 174.702 174.700 0.023 0.000 1.065 173 T CA -0.065 62.049 62.100 0.022 0.000 1.105 173 T CB 1.142 70.023 68.868 0.022 0.000 0.979 173 T HN 0.162 nan 8.240 nan 0.000 0.544 174 T N 4.070 118.637 114.554 0.022 0.000 2.908 174 T HA 0.045 4.395 4.350 0.000 0.000 0.301 174 T C 0.955 175.669 174.700 0.023 0.000 1.019 174 T CA 0.118 62.232 62.100 0.024 0.000 1.152 174 T CB 0.016 68.898 68.868 0.023 0.000 0.966 174 T HN 0.594 nan 8.240 nan 0.000 0.540 175 K N 0.339 120.753 120.400 0.024 0.000 2.914 175 K HA -0.253 4.067 4.320 0.000 0.000 0.253 175 K C 1.612 178.223 176.600 0.018 0.000 0.986 175 K CA 0.730 57.030 56.287 0.020 0.000 0.730 175 K CB -2.359 30.155 32.500 0.024 0.000 1.228 175 K HN 0.922 nan 8.250 nan 0.000 0.483 176 c N 0.003 118.615 118.600 0.020 0.000 2.491 176 c HA 0.012 4.582 4.570 0.000 0.000 0.277 176 c C 1.793 175.896 174.090 0.022 0.000 1.455 176 c CA 0.511 56.853 56.329 0.023 0.000 1.758 176 c CB -0.817 41.709 42.510 0.026 0.000 1.745 176 c HN 0.591 nan 8.230 nan 0.000 0.558 177 N N 1.958 120.665 118.700 0.012 0.000 2.336 177 N HA -0.025 4.715 4.740 0.000 0.000 0.189 177 N C 0.322 175.820 175.510 -0.020 0.000 1.113 177 N CA 0.180 53.233 53.050 0.005 0.000 0.858 177 N CB -0.642 37.845 38.487 0.001 0.000 0.970 177 N HN 0.896 nan 8.380 nan 0.000 0.471 178 E N -0.253 119.939 120.200 -0.013 0.000 2.391 178 E HA 0.497 4.847 4.350 0.000 0.000 0.255 178 E C 0.372 176.981 176.600 0.016 0.000 1.187 178 E CA -0.444 55.949 56.400 -0.012 0.000 0.941 178 E CB 0.714 30.427 29.700 0.023 0.000 1.010 178 E HN 0.194 nan 8.360 nan 0.000 0.458 179 G N 0.518 109.347 108.800 0.049 0.000 2.354 179 G HA2 0.033 3.993 3.960 0.000 0.000 0.582 179 G HA3 0.033 3.993 3.960 0.000 0.000 0.582 179 G C -2.843 172.096 174.900 0.064 0.000 1.316 179 G CA -0.557 44.572 45.100 0.048 0.000 0.995 179 G HN 0.650 nan 8.290 nan 0.000 0.573 180 P HA 0.467 nan 4.420 nan 0.000 0.275 180 P C 0.442 177.739 177.300 -0.006 0.000 1.228 180 P CA -0.472 62.639 63.100 0.019 0.000 0.786 180 P CB 0.604 32.299 31.700 -0.009 0.000 0.927 181 I N 2.573 123.123 120.570 -0.032 0.000 2.906 181 I HA -0.111 4.059 4.170 0.000 0.000 0.301 181 I C 1.144 177.205 176.117 -0.095 0.000 1.221 181 I CA 0.202 61.422 61.300 -0.134 0.000 1.435 181 I CB -0.808 37.023 38.000 -0.283 0.000 1.345 181 I HN 0.390 nan 8.210 nan 0.000 0.558 182 L N 7.086 128.297 121.223 -0.021 0.000 2.363 182 L HA 0.172 4.512 4.340 0.000 0.000 0.286 182 L C 0.303 177.280 176.870 0.179 0.000 1.106 182 L CA -0.205 54.663 54.840 0.047 0.000 0.859 182 L CB 0.100 42.181 42.059 0.036 0.000 1.223 182 L HN 0.565 nan 8.230 nan 0.000 0.446 183 E N 3.895 124.138 120.200 0.072 0.000 2.214 183 E HA 0.089 4.439 4.350 0.000 0.000 0.274 183 E C 0.750 177.301 176.600 -0.082 0.000 0.977 183 E CA -0.511 55.942 56.400 0.089 0.000 0.827 183 E CB 2.518 32.235 29.700 0.029 0.000 1.130 183 E HN 0.642 nan 8.360 nan 0.000 0.394 184 L N 2.134 123.225 121.223 -0.220 0.000 1.990 184 L HA -0.209 4.131 4.340 0.000 0.000 0.213 184 L C 1.936 178.595 176.870 -0.353 0.000 1.072 184 L CA 1.817 56.283 54.840 -0.622 0.000 0.755 184 L CB -0.173 41.498 42.059 -0.647 0.000 0.889 184 L HN 0.659 nan 8.230 nan 0.000 0.432 185 E N -0.737 119.351 120.200 -0.188 0.000 2.526 185 E HA -0.199 4.151 4.350 0.000 0.000 0.206 185 E C 0.181 176.714 176.600 -0.111 0.000 1.139 185 E CA 0.631 56.956 56.400 -0.124 0.000 0.913 185 E CB -0.345 29.316 29.700 -0.065 0.000 0.868 185 E HN 0.557 nan 8.360 nan 0.000 0.564 186 N N 0.425 119.046 118.700 -0.132 0.000 2.197 186 N HA 0.223 4.963 4.740 0.000 0.000 0.228 186 N C -0.523 174.915 175.510 -0.121 0.000 1.212 186 N CA -0.075 52.913 53.050 -0.103 0.000 0.883 186 N CB 0.783 39.222 38.487 -0.080 0.000 1.107 186 N HN 0.142 nan 8.380 nan 0.000 0.519 187 L N 2.263 123.385 121.223 -0.168 0.000 2.307 187 L HA 0.468 4.808 4.340 0.000 0.000 0.282 187 L C -2.034 174.760 176.870 -0.127 0.000 1.051 187 L CA -1.619 53.118 54.840 -0.171 0.000 0.804 187 L CB 1.349 43.249 42.059 -0.264 0.000 1.197 187 L HN -0.133 nan 8.230 nan 0.000 0.431 188 P HA 0.099 nan 4.420 nan 0.000 0.284 188 P C -1.227 176.039 177.300 -0.056 0.000 1.253 188 P CA -0.728 62.334 63.100 -0.064 0.000 0.800 188 P CB 0.769 32.443 31.700 -0.045 0.000 0.961 189 Q N 2.304 122.078 119.800 -0.044 0.000 2.804 189 Q HA -0.159 4.181 4.340 0.000 0.000 0.334 189 Q C 1.123 177.114 176.000 -0.016 0.000 1.105 189 Q CA 0.651 56.438 55.803 -0.028 0.000 1.128 189 Q CB -0.451 28.275 28.738 -0.020 0.000 0.972 189 Q HN 0.496 nan 8.270 nan 0.000 0.403 190 N N 2.332 121.027 118.700 -0.008 0.000 2.348 190 N HA -0.181 4.559 4.740 0.000 0.000 0.185 190 N C 1.217 176.734 175.510 0.012 0.000 1.019 190 N CA 1.665 54.720 53.050 0.008 0.000 0.880 190 N CB 0.087 38.592 38.487 0.029 0.000 0.965 190 N HN 0.811 nan 8.380 nan 0.000 0.437 191 G N -0.787 108.017 108.800 0.007 0.000 2.253 191 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 191 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 191 G C 0.344 175.248 174.900 0.007 0.000 0.998 191 G CA 0.494 45.597 45.100 0.005 0.000 0.621 191 G HN 0.665 nan 8.290 nan 0.000 0.524 192 R N 1.047 121.554 120.500 0.013 0.000 2.532 192 R HA 0.727 5.067 4.340 0.000 0.000 0.272 192 R C -0.085 176.212 176.300 -0.006 0.000 1.032 192 R CA -0.188 55.918 56.100 0.010 0.000 1.089 192 R CB 0.566 30.881 30.300 0.024 0.000 1.098 192 R HN 0.371 nan 8.270 nan 0.000 0.526 193 Q N 1.925 121.710 119.800 -0.026 0.000 2.323 193 Q HA 0.510 4.850 4.340 0.000 0.000 0.271 193 Q C -1.317 174.623 176.000 -0.100 0.000 1.048 193 Q CA -0.902 54.857 55.803 -0.072 0.000 0.792 193 Q CB 2.295 30.977 28.738 -0.093 0.000 1.280 193 Q HN 0.627 nan 8.270 nan 0.000 0.441 194 c N 0.797 119.308 118.600 -0.149 0.000 3.154 194 c HA 0.555 5.125 4.570 0.000 0.000 0.312 194 c C -0.819 173.122 174.090 -0.249 0.000 1.349 194 c CA -0.954 55.301 56.329 -0.123 0.000 1.518 194 c CB 1.025 43.507 42.510 -0.046 0.000 1.934 194 c HN 0.788 nan 8.230 nan 0.000 0.462 195 Y N 0.495 120.716 120.300 -0.132 0.000 2.326 195 Y HA 0.503 5.053 4.550 0.000 0.000 0.324 195 Y C 0.848 176.594 175.900 -0.256 0.000 1.291 195 Y CA 0.412 58.387 58.100 -0.208 0.000 1.348 195 Y CB 0.967 39.297 38.460 -0.215 0.000 1.294 195 Y HN 0.621 nan 8.280 nan 0.000 0.525 196 S N 1.266 116.820 115.700 -0.243 0.000 2.571 196 S HA 0.800 5.270 4.470 0.000 0.000 0.284 196 S C -1.020 173.367 174.600 -0.355 0.000 1.128 196 S CA -0.408 57.591 58.200 -0.335 0.000 0.970 196 S CB 0.054 62.945 63.200 -0.515 0.000 1.039 196 S HN 0.944 nan 8.310 nan 0.000 0.485 197 c N 3.115 121.607 118.600 -0.181 0.000 3.253 197 c HA 0.836 5.406 4.570 0.000 0.000 0.362 197 c C -1.381 172.645 174.090 -0.107 0.000 1.487 197 c CA -0.735 55.509 56.329 -0.141 0.000 1.179 197 c CB 0.556 42.986 42.510 -0.134 0.000 1.660 197 c HN 0.963 nan 8.230 nan 0.000 0.438 198 K N -0.223 120.104 120.400 -0.122 0.000 2.395 198 K HA 0.675 4.995 4.320 0.000 0.000 0.272 198 K C 0.252 176.724 176.600 -0.212 0.000 0.984 198 K CA 0.027 56.190 56.287 -0.207 0.000 0.816 198 K CB 1.208 33.690 32.500 -0.030 0.000 1.504 198 K HN 2.377 nan 8.250 nan 0.000 0.375 199 G N 0.923 109.611 108.800 -0.186 0.000 2.682 199 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 199 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 199 G C -0.695 174.191 174.900 -0.022 0.000 1.333 199 G CA -0.150 44.974 45.100 0.040 0.000 0.904 199 G HN 0.523 nan 8.290 nan 0.000 0.569 200 Q N -0.213 119.634 119.800 0.079 0.000 2.474 200 Q HA 0.348 4.688 4.340 0.000 0.000 0.256 200 Q C 1.805 177.822 176.000 0.028 0.000 1.048 200 Q CA 0.319 56.158 55.803 0.061 0.000 0.922 200 Q CB 0.766 29.547 28.738 0.072 0.000 1.288 200 Q HN 0.845 nan 8.270 nan 0.000 0.484 201 S N 1.008 116.712 115.700 0.008 0.000 2.523 201 S HA -0.215 4.255 4.470 0.000 0.000 0.226 201 S C 1.688 176.315 174.600 0.045 0.000 1.062 201 S CA 2.239 60.439 58.200 0.000 0.000 1.207 201 S CB -0.638 62.558 63.200 -0.007 0.000 1.151 201 S HN 0.880 nan 8.310 nan 0.000 0.408 202 T N -1.850 112.764 114.554 0.099 0.000 3.163 202 T HA 0.098 4.448 4.350 0.000 0.000 0.260 202 T C 0.101 174.973 174.700 0.287 0.000 1.156 202 T CA 0.683 62.883 62.100 0.168 0.000 1.072 202 T CB -0.487 68.495 68.868 0.190 0.000 0.937 202 T HN 0.537 nan 8.240 nan 0.000 0.528 203 H N 0.051 119.118 119.070 -0.005 0.000 2.348 203 H HA 0.567 5.123 4.556 0.000 0.000 0.232 203 H C 1.073 176.403 175.328 0.002 0.000 1.419 203 H CA -0.519 55.531 56.048 0.004 0.000 1.416 203 H CB 0.588 30.356 29.762 0.010 0.000 1.510 203 H HN 0.334 nan 8.280 nan 0.000 0.507 204 G N -0.312 108.524 108.800 0.060 0.000 2.421 204 G HA2 -0.208 3.752 3.960 0.000 0.000 0.188 204 G HA3 -0.208 3.752 3.960 0.000 0.000 0.188 204 G C 0.637 175.530 174.900 -0.011 0.000 1.001 204 G CA 0.162 45.279 45.100 0.029 0.000 0.693 204 G HN 0.507 nan 8.290 nan 0.000 0.479 205 c N 3.061 121.650 118.600 -0.019 0.000 3.144 205 c HA 0.666 5.236 4.570 0.000 0.000 0.253 205 c C 1.291 175.360 174.090 -0.035 0.000 2.010 205 c CA -0.169 56.128 56.329 -0.054 0.000 1.698 205 c CB -1.029 41.421 42.510 -0.101 0.000 3.346 205 c HN 0.870 nan 8.230 nan 0.000 0.449 206 S N -0.038 115.656 115.700 -0.010 0.000 2.600 206 S HA 0.169 4.640 4.470 0.000 0.000 0.265 206 S C 1.366 175.961 174.600 -0.008 0.000 1.325 206 S CA 0.517 58.716 58.200 -0.002 0.000 1.002 206 S CB 1.059 64.262 63.200 0.005 0.000 0.921 206 S HN 0.409 nan 8.310 nan 0.000 0.554 207 S N 0.680 116.382 115.700 0.004 0.000 2.420 207 S HA -0.158 4.312 4.470 0.000 0.000 0.237 207 S C 1.198 175.813 174.600 0.025 0.000 1.023 207 S CA 1.613 59.825 58.200 0.019 0.000 0.991 207 S CB -0.692 62.540 63.200 0.054 0.000 0.792 207 S HN 0.875 nan 8.310 nan 0.000 0.488 208 E N 0.342 120.564 120.200 0.036 0.000 2.939 208 E HA 0.288 4.638 4.350 0.000 0.000 0.215 208 E C 0.025 176.671 176.600 0.077 0.000 1.025 208 E CA -0.176 56.260 56.400 0.059 0.000 1.259 208 E CB -0.449 29.280 29.700 0.048 0.000 1.228 208 E HN 0.628 nan 8.360 nan 0.000 0.443 209 E N -0.223 120.029 120.200 0.087 0.000 2.712 209 E HA 0.048 4.398 4.350 0.000 0.000 0.221 209 E C -0.246 176.445 176.600 0.153 0.000 0.943 209 E CA 0.253 56.729 56.400 0.126 0.000 1.259 209 E CB 1.156 30.896 29.700 0.067 0.000 1.167 209 E HN 0.316 nan 8.360 nan 0.000 0.569 210 T N -0.599 114.006 114.554 0.085 0.000 2.855 210 T HA 0.662 5.012 4.350 0.000 0.000 0.281 210 T C -0.403 174.402 174.700 0.175 0.000 1.007 210 T CA -0.766 61.312 62.100 -0.036 0.000 1.009 210 T CB 0.871 69.686 68.868 -0.089 0.000 0.983 210 T HN 0.075 nan 8.240 nan 0.000 0.455 211 F N 0.363 120.419 119.950 0.176 0.000 2.664 211 F HA 0.724 5.251 4.527 0.000 0.000 0.317 211 F C -1.331 174.346 175.800 -0.205 0.000 1.108 211 F CA -1.950 56.090 58.000 0.066 0.000 0.957 211 F CB 0.989 39.990 39.000 0.003 0.000 1.365 211 F HN 0.488 nan 8.300 nan 0.000 0.475 212 L N 2.454 123.546 121.223 -0.217 0.000 2.367 212 L HA 0.412 4.752 4.340 0.000 0.000 0.275 212 L C -0.562 176.266 176.870 -0.070 0.000 1.129 212 L CA -0.425 54.154 54.840 -0.435 0.000 0.839 212 L CB 1.134 42.934 42.059 -0.432 0.000 1.133 212 L HN 0.577 nan 8.230 nan 0.000 0.453 213 I N 2.450 122.938 120.570 -0.137 0.000 2.562 213 I HA 0.254 4.424 4.170 0.000 0.000 0.301 213 I C -0.502 175.578 176.117 -0.062 0.000 1.003 213 I CA -0.257 61.022 61.300 -0.035 0.000 1.127 213 I CB 1.749 39.694 38.000 -0.093 0.000 1.304 213 I HN 0.446 nan 8.210 nan 0.000 0.446 214 D N 6.884 127.280 120.400 -0.008 0.000 2.339 214 D HA 0.166 4.806 4.640 0.000 0.000 0.241 214 D C -0.119 176.213 176.300 0.053 0.000 1.183 214 D CA -0.101 53.900 54.000 0.001 0.000 0.859 214 D CB 0.731 41.534 40.800 0.006 0.000 1.067 214 D HN 0.471 nan 8.370 nan 0.000 0.484 215 c N 2.687 121.322 118.600 0.059 0.000 2.745 215 c HA 0.240 4.810 4.570 0.000 0.000 0.387 215 c C 1.162 175.330 174.090 0.129 0.000 1.312 215 c CA -0.478 55.970 56.329 0.197 0.000 2.204 215 c CB 0.090 42.683 42.510 0.140 0.000 2.686 215 c HN 0.481 nan 8.230 nan 0.000 0.705 216 R N -0.076 120.466 120.500 0.071 0.000 2.771 216 R HA 0.541 4.881 4.340 0.000 0.000 0.274 216 R C 0.615 176.845 176.300 -0.117 0.000 0.987 216 R CA 0.311 56.335 56.100 -0.126 0.000 0.908 216 R CB 1.623 31.734 30.300 -0.315 0.000 1.213 216 R HN 1.093 nan 8.270 nan 0.000 0.468 217 G N 2.732 111.476 108.800 -0.093 0.000 2.627 217 G HA2 -0.297 3.663 3.960 0.000 0.000 0.312 217 G HA3 -0.297 3.663 3.960 0.000 0.000 0.312 217 G C -1.423 173.488 174.900 0.019 0.000 1.299 217 G CA 0.144 45.212 45.100 -0.053 0.000 0.989 217 G HN 0.531 nan 8.290 nan 0.000 0.547 218 P HA 0.066 nan 4.420 nan 0.000 0.244 218 P C 0.632 178.030 177.300 0.162 0.000 1.211 218 P CA 0.895 64.072 63.100 0.128 0.000 0.760 218 P CB -0.012 31.807 31.700 0.198 0.000 0.961 219 M N 1.319 121.014 119.600 0.159 0.000 2.589 219 M HA 0.145 4.625 4.480 0.000 0.000 0.340 219 M C 0.652 177.042 176.300 0.150 0.000 1.308 219 M CA -0.286 55.133 55.300 0.199 0.000 1.332 219 M CB 0.307 33.080 32.600 0.288 0.000 1.219 219 M HN -0.139 nan 8.290 nan 0.000 0.467 220 N N -0.472 118.299 118.700 0.119 0.000 2.210 220 N HA 0.073 4.814 4.740 0.000 0.000 0.203 220 N C 0.036 175.592 175.510 0.076 0.000 1.175 220 N CA -0.124 52.977 53.050 0.085 0.000 0.894 220 N CB 0.289 38.816 38.487 0.067 0.000 1.041 220 N HN 0.305 nan 8.380 nan 0.000 0.506 221 Q N 0.260 120.114 119.800 0.090 0.000 2.417 221 Q HA 0.342 4.682 4.340 0.000 0.000 0.241 221 Q C -0.788 175.261 176.000 0.081 0.000 1.008 221 Q CA 0.013 55.865 55.803 0.081 0.000 0.901 221 Q CB 1.057 29.848 28.738 0.088 0.000 1.259 221 Q HN 0.313 nan 8.270 nan 0.000 0.489 222 c N 3.525 122.167 118.600 0.070 0.000 2.271 222 c HA 0.612 5.182 4.570 0.000 0.000 0.323 222 c C -0.567 173.568 174.090 0.075 0.000 1.245 222 c CA -1.012 55.358 56.329 0.068 0.000 1.548 222 c CB -1.251 41.298 42.510 0.064 0.000 2.214 222 c HN 0.714 nan 8.230 nan 0.000 0.477 223 L N 3.891 125.177 121.223 0.106 0.000 2.332 223 L HA 1.006 5.346 4.340 0.000 0.000 0.269 223 L C -0.410 176.485 176.870 0.041 0.000 1.016 223 L CA -0.382 54.505 54.840 0.079 0.000 0.809 223 L CB 1.138 43.253 42.059 0.093 0.000 1.280 223 L HN 0.409 nan 8.230 nan 0.000 0.447 224 V N 0.569 120.469 119.914 -0.024 0.000 2.888 224 V HA 0.983 5.103 4.120 0.000 0.000 0.309 224 V C -1.065 174.951 176.094 -0.131 0.000 1.114 224 V CA 0.286 62.540 62.300 -0.077 0.000 0.940 224 V CB 1.694 33.480 31.823 -0.062 0.000 1.021 224 V HN 1.478 nan 8.190 nan 0.000 0.426 225 A N 3.723 126.423 122.820 -0.201 0.000 2.488 225 A HA 0.946 5.266 4.320 0.000 0.000 0.298 225 A C -0.447 177.001 177.584 -0.227 0.000 1.044 225 A CA -0.025 51.871 52.037 -0.235 0.000 0.693 225 A CB 2.100 20.886 19.000 -0.357 0.000 1.272 225 A HN 1.535 nan 8.150 nan 0.000 0.402 226 T N -0.664 113.793 114.554 -0.162 0.000 2.906 226 T HA 0.951 5.301 4.350 0.000 0.000 0.295 226 T C 0.171 174.829 174.700 -0.070 0.000 1.061 226 T CA -0.105 61.925 62.100 -0.117 0.000 1.000 226 T CB 1.869 70.685 68.868 -0.086 0.000 1.103 226 T HN 2.285 nan 8.240 nan 0.000 0.486 227 G N 0.884 109.676 108.800 -0.014 0.000 2.435 227 G HA2 0.577 4.537 3.960 0.000 0.000 0.228 227 G HA3 0.577 4.537 3.960 0.000 0.000 0.228 227 G C -1.102 173.836 174.900 0.063 0.000 1.198 227 G CA -0.157 44.954 45.100 0.017 0.000 0.948 227 G HN 1.355 nan 8.290 nan 0.000 0.487 228 T N -2.547 112.034 114.554 0.045 0.000 2.848 228 T HA 0.735 5.085 4.350 0.000 0.000 0.285 228 T C -0.213 174.480 174.700 -0.013 0.000 0.995 228 T CA -0.321 61.800 62.100 0.035 0.000 0.970 228 T CB 2.433 71.302 68.868 0.001 0.000 0.976 228 T HN 0.796 nan 8.240 nan 0.000 0.441 229 H N 1.561 120.547 119.070 -0.140 0.000 4.873 229 H HA 0.676 5.232 4.556 0.000 0.000 0.150 229 H C 0.016 175.227 175.328 -0.195 0.000 1.395 229 H CA -0.195 55.675 56.048 -0.298 0.000 0.838 229 H CB 0.904 30.177 29.762 -0.814 0.000 1.471 229 H HN 0.648 nan 8.280 nan 0.000 0.374 230 E N -0.746 119.558 120.200 0.172 0.000 2.446 230 E HA 0.167 4.517 4.350 0.000 0.000 0.269 230 E C -1.821 174.779 176.600 0.000 0.000 0.977 230 E CA -1.496 54.959 56.400 0.092 0.000 0.854 230 E CB 0.030 29.821 29.700 0.152 0.000 1.545 230 E HN 0.356 nan 8.360 nan 0.000 0.448 231 P HA -0.086 nan 4.420 nan 0.000 0.217 231 P C 0.887 178.196 177.300 0.014 0.000 1.151 231 P CA 1.271 64.378 63.100 0.011 0.000 0.828 231 P CB 0.685 32.386 31.700 0.003 0.000 0.788 232 K N 0.175 120.580 120.400 0.008 0.000 2.849 232 K HA 0.120 4.441 4.320 0.000 0.000 0.175 232 K C 0.666 177.273 176.600 0.012 0.000 1.113 232 K CA 0.785 57.077 56.287 0.008 0.000 1.286 232 K CB -0.139 32.362 32.500 0.003 0.000 1.776 232 K HN -0.020 nan 8.250 nan 0.000 0.472 233 Q N 0.971 120.775 119.800 0.007 0.000 3.214 233 Q HA 0.102 4.442 4.340 0.000 0.000 0.277 233 Q C -0.970 175.032 176.000 0.004 0.000 0.737 233 Q CA -0.056 55.752 55.803 0.008 0.000 0.971 233 Q CB 1.550 30.296 28.738 0.013 0.000 1.528 233 Q HN 0.370 nan 8.270 nan 0.000 0.375 234 Q N 0.224 120.030 119.800 0.010 0.000 2.317 234 Q HA 0.345 4.685 4.340 0.000 0.000 0.229 234 Q C -0.081 175.947 176.000 0.047 0.000 0.984 234 Q CA 0.063 55.876 55.803 0.015 0.000 0.911 234 Q CB 1.326 30.070 28.738 0.011 0.000 1.217 234 Q HN 0.233 nan 8.270 nan 0.000 0.501 235 S N 0.824 116.548 115.700 0.041 0.000 2.576 235 S HA 0.136 4.606 4.470 0.000 0.000 0.272 235 S C -1.408 173.285 174.600 0.154 0.000 1.352 235 S CA 0.026 58.262 58.200 0.061 0.000 1.021 235 S CB 0.145 63.355 63.200 0.017 0.000 0.887 235 S HN 0.513 nan 8.310 nan 0.000 0.542 236 Y N 2.956 123.234 120.300 -0.036 0.000 2.333 236 Y HA 0.403 4.953 4.550 0.000 0.000 0.319 236 Y C -0.720 175.130 175.900 -0.083 0.000 1.200 236 Y CA -0.692 57.382 58.100 -0.043 0.000 1.084 236 Y CB 0.950 39.414 38.460 0.006 0.000 1.268 236 Y HN 0.764 nan 8.280 nan 0.000 0.422 237 M N 6.163 125.494 119.600 -0.448 0.000 2.654 237 M HA 0.877 5.358 4.480 0.000 0.000 0.310 237 M C -1.879 174.024 176.300 -0.661 0.000 1.211 237 M CA -0.752 54.289 55.300 -0.430 0.000 0.947 237 M CB 1.610 34.057 32.600 -0.254 0.000 1.647 237 M HN 0.495 nan 8.290 nan 0.000 0.481 238 V N 2.986 122.608 119.914 -0.486 0.000 2.817 238 V HA 0.554 4.674 4.120 0.000 0.000 0.303 238 V C -1.122 174.836 176.094 -0.227 0.000 1.151 238 V CA -0.757 61.279 62.300 -0.441 0.000 0.929 238 V CB 2.298 33.678 31.823 -0.738 0.000 1.030 238 V HN 0.898 nan 8.190 nan 0.000 0.427 239 R N 1.960 122.412 120.500 -0.080 0.000 2.686 239 R HA 0.881 5.221 4.340 0.000 0.000 0.286 239 R C 0.022 176.401 176.300 0.131 0.000 0.969 239 R CA -0.386 55.721 56.100 0.012 0.000 0.898 239 R CB 2.509 32.786 30.300 -0.038 0.000 1.183 239 R HN 1.003 nan 8.270 nan 0.000 0.456 240 G N 0.615 109.516 108.800 0.167 0.000 2.435 240 G HA2 0.297 4.258 3.960 0.000 0.000 0.296 240 G HA3 0.297 4.258 3.960 0.000 0.000 0.296 240 G C -1.487 173.363 174.900 -0.084 0.000 1.240 240 G CA -0.464 44.613 45.100 -0.040 0.000 0.872 240 G HN 0.595 nan 8.290 nan 0.000 0.480 241 c N 0.400 118.794 118.600 -0.344 0.000 2.376 241 c HA 0.989 5.559 4.570 0.000 0.000 0.335 241 c C 0.794 174.935 174.090 0.085 0.000 1.229 241 c CA 0.517 56.776 56.329 -0.116 0.000 1.867 241 c CB 0.268 42.687 42.510 -0.151 0.000 2.319 241 c HN 1.234 nan 8.230 nan 0.000 0.515 242 A N 2.006 124.946 122.820 0.201 0.000 2.567 242 A HA 0.906 5.226 4.320 0.000 0.000 0.289 242 A C 0.346 178.059 177.584 0.216 0.000 1.177 242 A CA 0.333 52.542 52.037 0.287 0.000 0.694 242 A CB 0.812 20.008 19.000 0.327 0.000 1.292 242 A HN 0.857 nan 8.150 nan 0.000 0.425 243 T N -3.094 111.581 114.554 0.201 0.000 3.422 243 T HA 0.543 4.893 4.350 0.000 0.000 0.192 243 T C 1.015 175.776 174.700 0.103 0.000 0.857 243 T CA 1.092 63.282 62.100 0.149 0.000 1.400 243 T CB -0.267 68.692 68.868 0.151 0.000 1.864 243 T HN 1.775 nan 8.240 nan 0.000 0.415 244 A N 0.822 123.686 122.820 0.074 0.000 2.676 244 A HA 0.730 5.050 4.320 0.000 0.000 0.297 244 A C 0.787 178.397 177.584 0.043 0.000 1.132 244 A CA -0.525 51.542 52.037 0.051 0.000 0.972 244 A CB -0.162 18.859 19.000 0.035 0.000 1.197 244 A HN 0.423 nan 8.150 nan 0.000 0.524 251 H N -0.994 118.044 119.070 -0.054 0.000 3.770 251 H HA 0.356 4.912 4.556 0.000 0.000 0.264 251 H C -0.336 174.955 175.328 -0.062 0.000 1.164 251 H CA -0.142 55.872 56.048 -0.057 0.000 1.158 251 H CB 0.159 29.894 29.762 -0.045 0.000 1.653 251 H HN 0.263 nan 8.280 nan 0.000 0.795 252 L N 1.366 122.606 121.223 0.028 0.000 2.423 252 L HA 0.444 4.784 4.340 0.000 0.000 0.249 252 L C 1.218 178.067 176.870 -0.035 0.000 1.276 252 L CA -0.008 54.827 54.840 -0.009 0.000 1.199 252 L CB 0.512 42.563 42.059 -0.013 0.000 1.407 252 L HN 0.390 nan 8.230 nan 0.000 0.410 253 G N -0.113 108.666 108.800 -0.035 0.000 2.833 253 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 253 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 253 G C 0.928 175.818 174.900 -0.017 0.000 1.075 253 G CA 0.089 45.173 45.100 -0.027 0.000 0.799 253 G HN 0.611 nan 8.290 nan 0.000 0.541 254 D N 1.491 121.864 120.400 -0.046 0.000 2.348 254 D HA 0.127 4.767 4.640 0.000 0.000 0.216 254 D C 1.848 178.099 176.300 -0.082 0.000 0.970 254 D CA 0.699 54.663 54.000 -0.060 0.000 0.889 254 D CB -0.262 40.512 40.800 -0.043 0.000 0.912 254 D HN 0.211 nan 8.370 nan 0.000 0.524 255 A N -1.136 121.613 122.820 -0.118 0.000 2.346 255 A HA 0.358 4.678 4.320 0.000 0.000 0.242 255 A C 0.253 177.451 177.584 -0.643 0.000 1.323 255 A CA -0.218 51.626 52.037 -0.321 0.000 0.940 255 A CB -0.962 17.814 19.000 -0.373 0.000 0.943 255 A HN 0.274 nan 8.150 nan 0.000 0.501 256 F N -2.667 117.144 119.950 -0.231 0.000 3.266 256 F HA 0.095 4.622 4.527 0.000 0.000 0.360 256 F C 1.024 176.664 175.800 -0.267 0.000 1.242 256 F CA 0.296 58.203 58.000 -0.155 0.000 0.887 256 F CB -0.188 38.745 39.000 -0.111 0.000 1.656 256 F HN 0.099 nan 8.300 nan 0.000 0.491 257 S N 1.781 117.408 115.700 -0.122 0.000 3.410 257 S HA -0.244 4.226 4.470 0.000 0.000 0.369 257 S C -0.026 174.337 174.600 -0.396 0.000 0.961 257 S CA 0.572 58.618 58.200 -0.257 0.000 1.248 257 S CB -0.927 62.094 63.200 -0.298 0.000 0.914 257 S HN 0.335 nan 8.310 nan 0.000 0.497 258 M N 3.023 122.501 119.600 -0.204 0.000 2.364 258 M HA 0.432 4.913 4.480 0.000 0.000 0.334 258 M C 0.345 176.539 176.300 -0.176 0.000 1.107 258 M CA -0.541 54.658 55.300 -0.167 0.000 0.988 258 M CB 1.487 34.066 32.600 -0.036 0.000 1.673 258 M HN 0.561 nan 8.290 nan 0.000 0.441 259 N N 0.232 118.811 118.700 -0.201 0.000 2.890 259 N HA 0.396 5.136 4.740 0.000 0.000 0.317 259 N C -0.840 174.627 175.510 -0.073 0.000 1.355 259 N CA -0.858 52.047 53.050 -0.241 0.000 0.803 259 N CB 0.611 38.739 38.487 -0.598 0.000 1.465 259 N HN 0.720 nan 8.380 nan 0.000 0.591 260 H N -0.716 118.273 119.070 -0.135 0.000 2.445 260 H HA -0.163 4.393 4.556 0.000 0.000 0.322 260 H C -0.664 174.619 175.328 -0.075 0.000 1.053 260 H CA 0.442 56.447 56.048 -0.072 0.000 1.109 260 H CB -1.232 28.503 29.762 -0.046 0.000 1.546 260 H HN 0.475 nan 8.280 nan 0.000 0.397 261 I N 1.565 122.107 120.570 -0.046 0.000 2.437 261 I HA 0.351 4.521 4.170 0.000 0.000 0.298 261 I C -0.625 175.434 176.117 -0.096 0.000 0.984 261 I CA -0.778 60.476 61.300 -0.076 0.000 1.214 261 I CB 1.203 39.135 38.000 -0.113 0.000 1.365 261 I HN 0.262 nan 8.210 nan 0.000 0.469 262 D N 7.216 127.557 120.400 -0.098 0.000 2.346 262 D HA 0.302 4.942 4.640 0.000 0.000 0.255 262 D C -0.255 175.974 176.300 -0.119 0.000 1.276 262 D CA -0.398 53.538 54.000 -0.106 0.000 0.941 262 D CB 0.811 41.569 40.800 -0.070 0.000 1.199 262 D HN 0.285 nan 8.370 nan 0.000 0.537 263 V N 0.801 120.628 119.914 -0.146 0.000 3.611 263 V HA 0.636 4.756 4.120 0.000 0.000 0.296 263 V C 0.733 176.769 176.094 -0.096 0.000 1.091 263 V CA -0.243 61.974 62.300 -0.137 0.000 1.103 263 V CB 1.181 32.914 31.823 -0.150 0.000 1.157 263 V HN 0.793 nan 8.190 nan 0.000 0.471 264 S N -0.552 115.105 115.700 -0.071 0.000 2.579 264 S HA 0.449 4.919 4.470 0.000 0.000 0.290 264 S C -1.318 173.274 174.600 -0.014 0.000 1.123 264 S CA -0.634 57.541 58.200 -0.041 0.000 0.894 264 S CB 0.752 63.928 63.200 -0.040 0.000 1.095 264 S HN 0.842 nan 8.310 nan 0.000 0.450 265 C N 3.199 122.500 119.300 0.002 0.000 2.802 265 C HA 0.958 5.418 4.460 0.000 0.000 0.307 265 C C -0.225 174.781 174.990 0.026 0.000 1.222 265 C CA -0.675 58.358 59.018 0.025 0.000 1.580 265 C CB 0.408 28.170 27.740 0.037 0.000 2.119 265 C HN 1.240 nan 8.230 nan 0.000 0.479 266 c N 0.133 118.754 118.600 0.036 0.000 2.880 266 c HA 0.809 5.379 4.570 0.000 0.000 0.320 266 c C 0.365 174.480 174.090 0.042 0.000 1.176 266 c CA -0.397 55.953 56.329 0.035 0.000 1.390 266 c CB 0.637 43.167 42.510 0.033 0.000 1.846 266 c HN 0.967 nan 8.230 nan 0.000 0.478 267 T N -1.339 113.237 114.554 0.038 0.000 3.221 267 T HA 0.367 4.717 4.350 0.000 0.000 0.246 267 T C -0.344 174.379 174.700 0.038 0.000 0.952 267 T CA -0.173 61.951 62.100 0.040 0.000 0.994 267 T CB -0.476 68.415 68.868 0.037 0.000 1.127 267 T HN 0.907 nan 8.240 nan 0.000 0.549 268 K N 0.874 121.299 120.400 0.042 0.000 2.482 268 K HA 0.469 4.789 4.320 0.000 0.000 0.251 268 K C -0.632 175.998 176.600 0.050 0.000 0.936 268 K CA -0.522 55.790 56.287 0.042 0.000 0.791 268 K CB 1.768 34.293 32.500 0.042 0.000 1.213 268 K HN 0.129 nan 8.250 nan 0.000 0.428 269 S N 1.558 117.282 115.700 0.040 0.000 2.575 269 S HA 0.129 4.599 4.470 0.000 0.000 0.295 269 S C 1.095 175.737 174.600 0.070 0.000 1.267 269 S CA 1.253 59.474 58.200 0.035 0.000 1.074 269 S CB 0.404 63.614 63.200 0.015 0.000 0.829 269 S HN 0.968 nan 8.310 nan 0.000 0.497 270 G N 1.511 110.363 108.800 0.086 0.000 2.184 270 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 270 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 270 G C 1.128 176.196 174.900 0.280 0.000 0.975 270 G CA 0.441 45.692 45.100 0.252 0.000 0.642 270 G HN 1.272 nan 8.290 nan 0.000 0.536 271 c N 0.626 119.322 118.600 0.160 0.000 2.409 271 c HA 0.058 4.628 4.570 0.000 0.000 0.284 271 c C 1.819 175.976 174.090 0.111 0.000 1.354 271 c CA 1.017 57.416 56.329 0.118 0.000 1.787 271 c CB -1.009 41.546 42.510 0.075 0.000 1.900 271 c HN 0.802 nan 8.230 nan 0.000 0.520 272 N N -0.048 118.734 118.700 0.138 0.000 2.455 272 N HA 0.018 4.758 4.740 0.000 0.000 0.258 272 N C -0.052 175.465 175.510 0.012 0.000 1.158 272 N CA -0.159 52.939 53.050 0.081 0.000 0.893 272 N CB -1.045 37.486 38.487 0.074 0.000 1.173 272 N HN 0.641 nan 8.380 nan 0.000 0.503 273 H N 2.304 121.282 119.070 -0.153 0.000 2.815 273 H HA 0.108 4.664 4.556 0.000 0.000 0.350 273 H C -1.326 173.841 175.328 -0.268 0.000 1.080 273 H CA -1.252 54.547 56.048 -0.414 0.000 1.433 273 H CB 1.498 31.079 29.762 -0.300 0.000 1.432 273 H HN 0.082 nan 8.280 nan 0.000 0.592 274 P HA -0.144 nan 4.420 nan 0.000 0.216 274 P C 0.765 178.064 177.300 -0.001 0.000 1.150 274 P CA 1.108 64.218 63.100 0.017 0.000 0.837 274 P CB 0.540 32.234 31.700 -0.010 0.000 0.786 275 D N 0.014 120.386 120.400 -0.046 0.000 2.144 275 D HA -0.062 4.578 4.640 0.000 0.000 0.199 275 D C 1.518 177.703 176.300 -0.192 0.000 0.984 275 D CA 0.786 54.642 54.000 -0.239 0.000 0.834 275 D CB -0.741 39.757 40.800 -0.504 0.000 0.955 275 D HN 0.206 nan 8.370 nan 0.000 0.465 276 L N 1.104 122.225 121.223 -0.170 0.000 2.777 276 L HA 0.089 4.429 4.340 0.000 0.000 0.244 276 L C -0.037 176.804 176.870 -0.048 0.000 1.235 276 L CA -0.356 54.432 54.840 -0.086 0.000 1.062 276 L CB -1.242 40.795 42.059 -0.036 0.000 1.340 276 L HN 0.123 nan 8.230 nan 0.000 0.439 277 D N 0.000 120.367 120.400 -0.055 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 277 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683