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 3laq_1_V DATA FIRST_RESID 1 DATA SEQUENCE LQcMQcESNQ ScLVEEcALG QDLcRTTVLR EWQDDRELEV VTRGcAHSEK DATA SEQUENCE TNRTMSYRMG SMIISLTETV cATNLcNRPR PXXXXXXXXX XXYLEcAScT DATA SEQUENCE SLDQScERGR EQSLQcRYPT EHcIEVVTLQ STERSLKDED YTRGcGSLPG DATA SEQUENCE cPGTAGFHSN QTFHFLKccN YTHcNGGPVL DLQSFPPNGF QcYScEGNNT DATA SEQUENCE LGcSSEEASL INcRGPMNQc LVATGLDVXX XRSYTVRGcA TASWcQGSHV DATA SEQUENCE ADSFPTHLNV SVSccHGSGc NSPT 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 0.000 176.850 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 1 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 2 Q N 2.939 122.721 119.800 -0.030 0.000 2.348 2 Q HA 0.420 4.760 4.340 0.000 0.000 0.265 2 Q C -0.982 175.000 176.000 -0.031 0.000 0.998 2 Q CA -0.463 55.322 55.803 -0.029 0.000 0.831 2 Q CB 2.406 31.129 28.738 -0.024 0.000 1.251 2 Q HN 0.541 nan 8.270 nan 0.000 0.456 3 c N 2.136 120.715 118.600 -0.035 0.000 2.407 3 c HA 0.536 5.106 4.570 0.000 0.000 0.366 3 c C 0.308 174.381 174.090 -0.029 0.000 1.213 3 c CA -0.630 55.678 56.329 -0.035 0.000 2.011 3 c CB 1.139 43.623 42.510 -0.044 0.000 2.306 3 c HN 0.762 nan 8.230 nan 0.000 0.527 4 M N 2.924 122.508 119.600 -0.026 0.000 2.385 4 M HA 0.192 4.672 4.480 0.000 0.000 0.346 4 M C -0.069 176.219 176.300 -0.021 0.000 1.180 4 M CA 0.262 55.550 55.300 -0.021 0.000 1.154 4 M CB 0.278 32.867 32.600 -0.018 0.000 1.251 4 M HN 0.693 nan 8.290 nan 0.000 0.430 5 Q N 3.403 123.190 119.800 -0.022 0.000 2.304 5 Q HA 0.351 4.691 4.340 0.000 0.000 0.260 5 Q C -1.132 174.859 176.000 -0.015 0.000 0.965 5 Q CA 0.278 56.069 55.803 -0.020 0.000 0.898 5 Q CB 0.887 29.611 28.738 -0.023 0.000 1.196 5 Q HN 0.886 nan 8.270 nan 0.000 0.402 6 c N 2.164 120.757 118.600 -0.013 0.000 2.931 6 c HA 0.598 5.168 4.570 0.000 0.000 0.370 6 c C -0.265 173.821 174.090 -0.007 0.000 1.071 6 c CA -1.174 55.149 56.329 -0.009 0.000 1.266 6 c CB 1.100 43.605 42.510 -0.008 0.000 1.691 6 c HN 0.885 nan 8.230 nan 0.000 0.511 7 E N 1.573 121.770 120.200 -0.005 0.000 2.620 7 E HA 0.521 4.871 4.350 0.000 0.000 0.255 7 E C 0.548 177.148 176.600 0.000 0.000 1.346 7 E CA 0.112 56.510 56.400 -0.002 0.000 1.013 7 E CB 0.889 30.588 29.700 -0.002 0.000 1.131 7 E HN 0.947 nan 8.360 nan 0.000 0.608 8 S N 1.173 116.875 115.700 0.003 0.000 2.580 8 S HA 0.053 4.524 4.470 0.000 0.000 0.274 8 S C 0.150 174.752 174.600 0.003 0.000 1.329 8 S CA 0.240 58.442 58.200 0.004 0.000 1.036 8 S CB -0.031 63.174 63.200 0.008 0.000 0.919 8 S HN 0.722 nan 8.310 nan 0.000 0.515 9 N N 1.784 120.485 118.700 0.003 0.000 2.651 9 N HA -0.301 4.439 4.740 0.000 0.000 0.249 9 N C -0.618 174.893 175.510 0.001 0.000 1.054 9 N CA 1.614 54.665 53.050 0.002 0.000 0.765 9 N CB -1.928 36.561 38.487 0.003 0.000 0.988 9 N HN 0.868 nan 8.380 nan 0.000 0.543 10 Q N -1.096 118.704 119.800 0.000 0.000 2.333 10 Q HA 0.595 4.935 4.340 0.000 0.000 0.267 10 Q C -0.092 175.906 176.000 -0.003 0.000 1.012 10 Q CA -0.842 54.960 55.803 -0.001 0.000 0.824 10 Q CB 1.620 30.356 28.738 -0.002 0.000 1.290 10 Q HN 0.300 nan 8.270 nan 0.000 0.449 11 S N 1.276 116.975 115.700 -0.003 0.000 2.573 11 S HA 0.168 4.638 4.470 0.000 0.000 0.277 11 S C 0.384 174.981 174.600 -0.005 0.000 1.346 11 S CA -0.802 57.396 58.200 -0.004 0.000 1.034 11 S CB 0.393 63.590 63.200 -0.004 0.000 0.879 11 S HN 0.756 nan 8.310 nan 0.000 0.528 12 c N 1.973 120.569 118.600 -0.006 0.000 2.727 12 c HA 0.529 5.099 4.570 0.000 0.000 0.401 12 c C 0.321 174.406 174.090 -0.009 0.000 1.294 12 c CA -0.264 56.060 56.329 -0.008 0.000 2.134 12 c CB -0.626 41.878 42.510 -0.009 0.000 2.724 12 c HN 0.766 nan 8.230 nan 0.000 0.677 13 L N 1.470 122.686 121.223 -0.011 0.000 2.424 13 L HA 0.564 4.904 4.340 0.000 0.000 0.258 13 L C -0.502 176.359 176.870 -0.015 0.000 0.995 13 L CA -0.192 54.641 54.840 -0.012 0.000 0.821 13 L CB 1.818 43.870 42.059 -0.012 0.000 1.383 13 L HN 0.462 nan 8.230 nan 0.000 0.410 14 V N 1.540 121.445 119.914 -0.015 0.000 2.498 14 V HA 0.468 4.588 4.120 0.000 0.000 0.279 14 V C -0.073 176.010 176.094 -0.019 0.000 1.048 14 V CA -0.545 61.745 62.300 -0.017 0.000 0.967 14 V CB 1.248 33.061 31.823 -0.016 0.000 0.988 14 V HN 0.777 nan 8.190 nan 0.000 0.473 15 E N 3.720 123.906 120.200 -0.024 0.000 2.234 15 E HA 0.329 4.679 4.350 0.000 0.000 0.266 15 E C -0.838 175.744 176.600 -0.030 0.000 0.877 15 E CA -0.709 55.675 56.400 -0.027 0.000 0.758 15 E CB 1.767 31.449 29.700 -0.030 0.000 1.170 15 E HN 0.644 nan 8.360 nan 0.000 0.415 16 E N 2.600 122.783 120.200 -0.029 0.000 2.354 16 E HA 0.169 4.519 4.350 0.000 0.000 0.269 16 E C -0.940 175.636 176.600 -0.039 0.000 1.036 16 E CA -0.251 56.131 56.400 -0.031 0.000 0.876 16 E CB 0.958 30.643 29.700 -0.025 0.000 1.009 16 E HN 0.517 nan 8.360 nan 0.000 0.416 17 c N 2.827 121.399 118.600 -0.046 0.000 2.341 17 c HA 0.559 5.129 4.570 0.000 0.000 0.338 17 c C 0.709 174.766 174.090 -0.055 0.000 1.257 17 c CA -1.022 55.269 56.329 -0.063 0.000 1.883 17 c CB 0.282 42.744 42.510 -0.081 0.000 2.334 17 c HN 0.770 nan 8.230 nan 0.000 0.524 18 A N 3.261 126.046 122.820 -0.058 0.000 2.587 18 A HA 0.317 4.637 4.320 0.000 0.000 0.233 18 A C 0.328 177.890 177.584 -0.037 0.000 1.049 18 A CA -0.119 51.895 52.037 -0.039 0.000 0.754 18 A CB -0.086 18.897 19.000 -0.029 0.000 0.977 18 A HN 1.301 nan 8.150 nan 0.000 0.509 19 L N 1.579 122.791 121.223 -0.018 0.000 2.559 19 L HA 0.449 4.789 4.340 0.000 0.000 0.282 19 L C 1.103 177.974 176.870 0.002 0.000 1.232 19 L CA 1.268 56.102 54.840 -0.010 0.000 0.885 19 L CB -0.354 41.704 42.059 -0.003 0.000 1.131 19 L HN 1.918 nan 8.230 nan 0.000 0.498 20 G N 1.362 110.165 108.800 0.005 0.000 2.956 20 G HA2 -0.271 3.689 3.960 0.000 0.000 0.210 20 G HA3 -0.271 3.689 3.960 0.000 0.000 0.210 20 G C 0.392 175.310 174.900 0.029 0.000 1.316 20 G CA 0.229 45.352 45.100 0.038 0.000 0.819 20 G HN 0.931 nan 8.290 nan 0.000 0.544 21 Q N 1.511 121.272 119.800 -0.065 0.000 2.474 21 Q HA 0.454 4.794 4.340 0.000 0.000 0.256 21 Q C 0.232 176.163 176.000 -0.115 0.000 1.048 21 Q CA 1.374 57.042 55.803 -0.226 0.000 0.922 21 Q CB 0.446 28.942 28.738 -0.405 0.000 1.288 21 Q HN 0.761 nan 8.270 nan 0.000 0.484 22 D N 0.187 120.521 120.400 -0.111 0.000 4.507 22 D HA 0.059 4.699 4.640 0.000 0.000 0.140 22 D C -1.168 175.097 176.300 -0.059 0.000 0.848 22 D CA -0.071 53.886 54.000 -0.070 0.000 0.709 22 D CB -1.142 39.631 40.800 -0.045 0.000 1.586 22 D HN 0.276 nan 8.370 nan 0.000 0.575 23 L N -0.265 120.915 121.223 -0.072 0.000 2.309 23 L HA 0.716 5.056 4.340 0.000 0.000 0.261 23 L C -0.201 176.633 176.870 -0.061 0.000 1.021 23 L CA -1.018 53.789 54.840 -0.056 0.000 0.823 23 L CB 2.342 44.373 42.059 -0.046 0.000 1.366 23 L HN 0.082 nan 8.230 nan 0.000 0.423 24 c N 1.009 119.580 118.600 -0.048 0.000 2.366 24 c HA 0.592 5.162 4.570 0.000 0.000 0.345 24 c C 0.165 174.231 174.090 -0.040 0.000 1.209 24 c CA -0.457 55.844 56.329 -0.045 0.000 2.050 24 c CB 1.419 43.906 42.510 -0.038 0.000 2.359 24 c HN 0.727 nan 8.230 nan 0.000 0.527 25 R N 1.456 121.934 120.500 -0.037 0.000 2.621 25 R HA 0.618 4.958 4.340 0.000 0.000 0.292 25 R C -1.451 174.836 176.300 -0.023 0.000 0.969 25 R CA -0.080 56.002 56.100 -0.030 0.000 0.887 25 R CB 1.504 31.787 30.300 -0.028 0.000 1.180 25 R HN 0.790 nan 8.270 nan 0.000 0.450 26 T N 2.657 117.199 114.554 -0.020 0.000 2.809 26 T HA 0.315 4.665 4.350 0.000 0.000 0.284 26 T C -0.855 173.839 174.700 -0.009 0.000 0.992 26 T CA -0.525 61.567 62.100 -0.013 0.000 0.957 26 T CB 1.709 70.570 68.868 -0.013 0.000 0.942 26 T HN 0.485 nan 8.240 nan 0.000 0.439 27 T N 2.892 117.444 114.554 -0.004 0.000 2.791 27 T HA 0.558 4.909 4.350 0.000 0.000 0.288 27 T C -0.591 174.113 174.700 0.007 0.000 0.999 27 T CA -0.526 61.575 62.100 0.001 0.000 0.952 27 T CB 1.268 70.137 68.868 0.003 0.000 0.938 27 T HN 0.494 nan 8.240 nan 0.000 0.444 28 V N 6.355 126.276 119.914 0.011 0.000 2.555 28 V HA 0.864 4.984 4.120 0.000 0.000 0.302 28 V C -1.060 175.047 176.094 0.021 0.000 1.038 28 V CA -1.025 61.285 62.300 0.016 0.000 0.887 28 V CB 1.504 33.336 31.823 0.016 0.000 0.991 28 V HN 0.816 nan 8.190 nan 0.000 0.434 29 L N 6.355 127.591 121.223 0.022 0.000 2.385 29 L HA 0.810 5.150 4.340 0.000 0.000 0.273 29 L C -0.682 176.200 176.870 0.021 0.000 0.990 29 L CA -0.516 54.337 54.840 0.023 0.000 0.821 29 L CB 1.861 43.937 42.059 0.029 0.000 1.279 29 L HN 0.702 nan 8.230 nan 0.000 0.412 30 R N 2.762 123.272 120.500 0.017 0.000 2.778 30 R HA 0.666 5.006 4.340 0.000 0.000 0.277 30 R C -1.008 175.307 176.300 0.025 0.000 0.977 30 R CA -0.710 55.407 56.100 0.029 0.000 0.950 30 R CB 2.200 32.523 30.300 0.040 0.000 1.165 30 R HN 0.690 nan 8.270 nan 0.000 0.474 31 E N 0.700 120.931 120.200 0.051 0.000 2.334 31 E HA 0.474 4.824 4.350 0.000 0.000 0.256 31 E C -1.418 175.294 176.600 0.186 0.000 0.958 31 E CA -0.817 55.623 56.400 0.067 0.000 0.821 31 E CB 2.195 31.911 29.700 0.027 0.000 1.269 31 E HN 0.411 nan 8.360 nan 0.000 0.413 32 W N 0.721 121.992 121.300 -0.048 0.000 3.571 32 W HA 0.298 4.958 4.660 0.000 0.000 0.294 32 W C -1.987 174.512 176.519 -0.033 0.000 1.257 32 W CA -0.185 57.138 57.345 -0.037 0.000 1.206 32 W CB 1.485 30.922 29.460 -0.039 0.000 1.325 32 W HN 0.563 nan 8.180 nan 0.000 0.546 33 Q N 4.553 123.835 119.800 -0.864 0.000 3.990 33 Q HA 0.094 4.434 4.340 0.000 0.000 0.175 33 Q C -1.329 174.144 176.000 -0.879 0.000 0.875 33 Q CA -0.315 55.086 55.803 -0.670 0.000 0.761 33 Q CB 0.753 29.326 28.738 -0.276 0.000 1.491 33 Q HN 0.491 nan 8.270 nan 0.000 0.457 34 D N 2.352 122.001 120.400 -1.252 0.000 4.478 34 D HA -0.183 4.457 4.640 0.000 0.000 0.238 34 D C -0.052 175.692 176.300 -0.927 0.000 1.056 34 D CA 1.857 55.392 54.000 -0.776 0.000 1.245 34 D CB -0.346 40.283 40.800 -0.285 0.000 0.794 34 D HN 0.955 nan 8.370 nan 0.000 0.394 35 D N 1.055 120.736 120.400 -1.198 0.000 2.751 35 D HA -0.277 4.363 4.640 0.000 0.000 0.233 35 D C 0.135 176.148 176.300 -0.480 0.000 1.149 35 D CA 1.264 54.933 54.000 -0.551 0.000 0.682 35 D CB -0.155 40.538 40.800 -0.180 0.000 1.068 35 D HN 0.435 nan 8.370 nan 0.000 0.429 36 R N 0.378 120.445 120.500 -0.721 0.000 2.690 36 R HA 0.084 4.424 4.340 0.000 0.000 0.419 36 R C -0.273 175.948 176.300 -0.132 0.000 1.090 36 R CA 0.118 56.007 56.100 -0.352 0.000 1.064 36 R CB 0.233 30.315 30.300 -0.363 0.000 1.391 36 R HN 0.599 nan 8.270 nan 0.000 0.586 37 E N 1.234 121.462 120.200 0.046 0.000 2.562 37 E HA -0.084 4.266 4.350 0.000 0.000 0.241 37 E C -0.400 176.235 176.600 0.057 0.000 1.136 37 E CA 0.048 56.538 56.400 0.149 0.000 0.952 37 E CB 0.254 30.088 29.700 0.224 0.000 0.975 37 E HN -0.042 nan 8.360 nan 0.000 0.494 38 L N 3.141 124.388 121.223 0.040 0.000 2.357 38 L HA 0.367 4.707 4.340 0.000 0.000 0.273 38 L C -0.515 176.377 176.870 0.036 0.000 1.080 38 L CA -0.085 54.769 54.840 0.024 0.000 0.803 38 L CB 1.263 43.328 42.059 0.010 0.000 1.174 38 L HN 0.810 nan 8.230 nan 0.000 0.443 39 E N 4.005 124.221 120.200 0.028 0.000 2.334 39 E HA 0.438 4.788 4.350 0.000 0.000 0.280 39 E C -1.950 174.662 176.600 0.020 0.000 0.899 39 E CA -0.602 55.815 56.400 0.028 0.000 0.813 39 E CB 1.682 31.401 29.700 0.033 0.000 1.318 39 E HN 0.524 nan 8.360 nan 0.000 0.399 40 V N 2.587 122.512 119.914 0.019 0.000 2.448 40 V HA 0.728 4.848 4.120 0.000 0.000 0.295 40 V C -0.877 175.226 176.094 0.015 0.000 1.025 40 V CA -0.370 61.939 62.300 0.016 0.000 0.859 40 V CB 1.462 33.295 31.823 0.016 0.000 0.988 40 V HN 0.366 nan 8.190 nan 0.000 0.431 41 V N 4.848 124.769 119.914 0.012 0.000 2.547 41 V HA 0.869 4.989 4.120 0.000 0.000 0.299 41 V C 0.493 176.590 176.094 0.006 0.000 1.040 41 V CA 0.184 62.489 62.300 0.009 0.000 0.913 41 V CB 1.614 33.441 31.823 0.006 0.000 0.992 41 V HN 1.207 nan 8.190 nan 0.000 0.449 42 T N 1.634 116.190 114.554 0.004 0.000 2.883 42 T HA 0.911 5.261 4.350 0.000 0.000 0.301 42 T C -0.850 173.848 174.700 -0.003 0.000 1.158 42 T CA -1.075 61.026 62.100 0.001 0.000 1.007 42 T CB 2.605 71.475 68.868 0.003 0.000 1.186 42 T HN 0.978 nan 8.240 nan 0.000 0.499 43 R N -0.029 120.467 120.500 -0.008 0.000 2.690 43 R HA 0.850 5.190 4.340 0.000 0.000 0.269 43 R C -0.441 175.848 176.300 -0.018 0.000 1.037 43 R CA -1.149 54.944 56.100 -0.013 0.000 0.877 43 R CB 1.151 31.443 30.300 -0.014 0.000 1.255 43 R HN 1.354 nan 8.270 nan 0.000 0.467 44 G N 0.061 108.846 108.800 -0.026 0.000 2.336 44 G HA2 0.305 4.265 3.960 0.000 0.000 0.286 44 G HA3 0.305 4.265 3.960 0.000 0.000 0.286 44 G C -1.295 173.575 174.900 -0.051 0.000 1.269 44 G CA -0.581 44.498 45.100 -0.035 0.000 0.873 44 G HN 0.704 nan 8.290 nan 0.000 0.494 45 c N 0.336 118.893 118.600 -0.072 0.000 2.520 45 c HA 0.723 5.293 4.570 0.000 0.000 0.376 45 c C 1.906 175.904 174.090 -0.154 0.000 1.268 45 c CA 0.692 56.953 56.329 -0.114 0.000 2.414 45 c CB 0.887 43.315 42.510 -0.136 0.000 2.521 45 c HN 1.142 nan 8.230 nan 0.000 0.618 46 A N 0.400 123.103 122.820 -0.195 0.000 1.963 46 A HA 0.336 4.656 4.320 0.000 0.000 0.211 46 A C 0.065 177.569 177.584 -0.133 0.000 1.380 46 A CA 0.614 52.571 52.037 -0.134 0.000 0.690 46 A CB -0.342 18.613 19.000 -0.076 0.000 1.060 46 A HN 0.997 nan 8.150 nan 0.000 0.498 47 H N -0.708 118.343 119.070 -0.031 0.000 4.443 47 H HA -0.092 4.464 4.556 0.000 0.000 0.305 47 H C 0.442 175.746 175.328 -0.040 0.000 0.701 47 H CA 0.412 56.441 56.048 -0.032 0.000 0.852 47 H CB -1.381 28.362 29.762 -0.033 0.000 1.134 47 H HN 0.618 nan 8.280 nan 0.000 0.326 48 S N 0.796 116.533 115.700 0.063 0.000 2.671 48 S HA 0.025 4.495 4.470 0.000 0.000 0.220 48 S C 0.703 175.305 174.600 0.003 0.000 0.951 48 S CA -0.116 58.092 58.200 0.013 0.000 0.932 48 S CB 0.375 63.574 63.200 -0.001 0.000 0.777 48 S HN 0.412 nan 8.310 nan 0.000 0.508 49 E N 1.845 122.052 120.200 0.012 0.000 2.338 49 E HA 0.342 4.692 4.350 0.000 0.000 0.231 49 E C -0.342 176.226 176.600 -0.054 0.000 1.231 49 E CA 0.104 56.486 56.400 -0.030 0.000 1.490 49 E CB 0.023 29.694 29.700 -0.047 0.000 1.360 49 E HN 0.567 nan 8.360 nan 0.000 0.435 50 K N 0.094 120.469 120.400 -0.041 0.000 2.469 50 K HA 0.454 4.774 4.320 0.000 0.000 0.254 50 K C -0.187 176.379 176.600 -0.056 0.000 0.939 50 K CA -0.510 55.744 56.287 -0.055 0.000 0.812 50 K CB 2.226 34.709 32.500 -0.028 0.000 1.301 50 K HN 0.063 nan 8.250 nan 0.000 0.433 51 T N -1.569 112.943 114.554 -0.069 0.000 2.831 51 T HA 0.395 4.745 4.350 0.000 0.000 0.287 51 T C -0.237 174.426 174.700 -0.061 0.000 1.070 51 T CA -1.066 60.996 62.100 -0.064 0.000 1.010 51 T CB 0.766 69.591 68.868 -0.071 0.000 1.264 51 T HN 0.295 nan 8.240 nan 0.000 0.532 52 N N 2.293 120.956 118.700 -0.061 0.000 2.518 52 N HA 0.398 5.138 4.740 0.000 0.000 0.266 52 N C -0.029 175.444 175.510 -0.061 0.000 1.196 52 N CA -0.379 52.635 53.050 -0.061 0.000 0.947 52 N CB 0.402 38.846 38.487 -0.072 0.000 1.098 52 N HN 0.714 nan 8.380 nan 0.000 0.450 53 R N -0.638 119.834 120.500 -0.047 0.000 2.643 53 R HA 0.543 4.884 4.340 0.000 0.000 0.269 53 R C -1.465 174.832 176.300 -0.006 0.000 1.037 53 R CA -0.599 55.478 56.100 -0.038 0.000 0.894 53 R CB 0.422 30.692 30.300 -0.050 0.000 1.238 53 R HN 0.446 nan 8.270 nan 0.000 0.459 54 T N 1.184 115.745 114.554 0.012 0.000 2.930 54 T HA 0.726 5.076 4.350 0.000 0.000 0.290 54 T C -0.047 174.679 174.700 0.044 0.000 1.052 54 T CA -0.873 61.257 62.100 0.050 0.000 1.017 54 T CB 1.919 70.850 68.868 0.105 0.000 1.137 54 T HN 0.635 nan 8.240 nan 0.000 0.511 55 M N 0.977 120.614 119.600 0.061 0.000 2.682 55 M HA 0.575 5.055 4.480 0.000 0.000 0.272 55 M C -1.902 174.453 176.300 0.092 0.000 1.232 55 M CA -0.470 54.880 55.300 0.084 0.000 0.849 55 M CB 2.333 34.996 32.600 0.104 0.000 1.695 55 M HN 0.845 nan 8.290 nan 0.000 0.481 56 S N 2.262 118.040 115.700 0.129 0.000 2.582 56 S HA 0.521 4.991 4.470 0.000 0.000 0.296 56 S C -1.736 172.955 174.600 0.152 0.000 1.118 56 S CA -0.834 57.408 58.200 0.070 0.000 0.947 56 S CB 0.894 64.093 63.200 -0.001 0.000 1.131 56 S HN 0.780 nan 8.310 nan 0.000 0.453 57 Y N 0.175 120.482 120.300 0.011 0.000 2.677 57 Y HA 0.894 5.444 4.550 0.000 0.000 0.334 57 Y C -0.816 175.097 175.900 0.022 0.000 1.154 57 Y CA -1.596 56.512 58.100 0.014 0.000 1.070 57 Y CB 1.025 39.500 38.460 0.025 0.000 1.294 57 Y HN 0.766 nan 8.280 nan 0.000 0.475 58 R N 1.016 121.588 120.500 0.120 0.000 2.744 58 R HA 0.720 5.060 4.340 0.000 0.000 0.279 58 R C -1.630 174.749 176.300 0.132 0.000 0.977 58 R CA -1.051 55.065 56.100 0.028 0.000 0.906 58 R CB 2.179 32.494 30.300 0.026 0.000 1.197 58 R HN 0.863 nan 8.270 nan 0.000 0.463 59 M N 3.370 123.015 119.600 0.074 0.000 2.386 59 M HA 0.271 4.751 4.480 0.000 0.000 0.245 59 M C 0.139 176.478 176.300 0.066 0.000 0.982 59 M CA 0.179 55.540 55.300 0.101 0.000 0.860 59 M CB 1.341 34.003 32.600 0.104 0.000 1.371 59 M HN 1.184 nan 8.290 nan 0.000 0.425 60 G N 1.582 110.420 108.800 0.064 0.000 2.779 60 G HA2 -0.350 3.610 3.960 0.000 0.000 0.284 60 G HA3 -0.350 3.610 3.960 0.000 0.000 0.284 60 G C 0.674 175.606 174.900 0.053 0.000 1.326 60 G CA 0.689 45.819 45.100 0.051 0.000 0.983 60 G HN 0.659 nan 8.290 nan 0.000 0.555 61 S N 0.320 116.049 115.700 0.049 0.000 2.517 61 S HA 0.490 4.961 4.470 0.000 0.000 0.214 61 S C 1.152 175.811 174.600 0.099 0.000 0.991 61 S CA 1.170 59.410 58.200 0.065 0.000 0.906 61 S CB 0.124 63.347 63.200 0.038 0.000 0.789 61 S HN 1.085 nan 8.310 nan 0.000 0.513 62 M N 1.709 121.352 119.600 0.071 0.000 2.264 62 M HA 0.601 5.081 4.480 0.000 0.000 0.352 62 M C -1.880 174.456 176.300 0.061 0.000 1.173 62 M CA -0.806 54.544 55.300 0.083 0.000 1.075 62 M CB 0.941 33.557 32.600 0.027 0.000 1.621 62 M HN 0.114 nan 8.290 nan 0.000 0.457 63 I N 6.121 126.746 120.570 0.091 0.000 2.406 63 I HA 0.401 4.571 4.170 0.000 0.000 0.290 63 I C -0.706 175.363 176.117 -0.081 0.000 0.999 63 I CA -0.557 60.731 61.300 -0.019 0.000 1.124 63 I CB 1.795 39.783 38.000 -0.020 0.000 1.289 63 I HN 0.693 nan 8.210 nan 0.000 0.441 64 I N 3.277 123.690 120.570 -0.261 0.000 2.441 64 I HA 0.756 4.926 4.170 0.000 0.000 0.295 64 I C -0.381 175.601 176.117 -0.224 0.000 0.994 64 I CA 0.130 61.260 61.300 -0.283 0.000 1.144 64 I CB 2.023 39.753 38.000 -0.450 0.000 1.314 64 I HN 0.453 nan 8.210 nan 0.000 0.445 65 S N 6.818 122.458 115.700 -0.100 0.000 2.746 65 S HA 0.634 5.104 4.470 0.000 0.000 0.273 65 S C -1.030 173.569 174.600 -0.003 0.000 1.172 65 S CA -0.486 57.687 58.200 -0.046 0.000 1.116 65 S CB 0.184 63.359 63.200 -0.042 0.000 1.057 65 S HN 0.648 nan 8.310 nan 0.000 0.483 66 L N 4.017 125.253 121.223 0.022 0.000 2.289 66 L HA 0.700 5.040 4.340 0.000 0.000 0.285 66 L C 0.455 177.351 176.870 0.043 0.000 1.049 66 L CA 0.162 55.026 54.840 0.039 0.000 0.804 66 L CB 1.902 43.998 42.059 0.062 0.000 1.195 66 L HN 0.665 nan 8.230 nan 0.000 0.428 67 T N 2.385 116.961 114.554 0.036 0.000 2.933 67 T HA 0.580 4.930 4.350 0.000 0.000 0.305 67 T C -1.209 173.501 174.700 0.016 0.000 1.092 67 T CA -0.633 61.488 62.100 0.034 0.000 1.008 67 T CB 1.541 70.438 68.868 0.048 0.000 1.102 67 T HN 0.687 nan 8.240 nan 0.000 0.469 68 E N 1.678 121.879 120.200 0.002 0.000 2.356 68 E HA 0.596 4.946 4.350 0.000 0.000 0.275 68 E C -1.687 174.899 176.600 -0.022 0.000 0.904 68 E CA -0.729 55.665 56.400 -0.009 0.000 0.757 68 E CB 2.451 32.143 29.700 -0.013 0.000 1.232 68 E HN 0.716 nan 8.360 nan 0.000 0.442 69 T N 1.853 116.392 114.554 -0.026 0.000 3.105 69 T HA 0.410 4.760 4.350 0.000 0.000 0.321 69 T C -1.600 173.079 174.700 -0.035 0.000 1.135 69 T CA -0.584 61.495 62.100 -0.035 0.000 1.053 69 T CB 1.021 69.867 68.868 -0.037 0.000 1.133 69 T HN 0.328 nan 8.240 nan 0.000 0.463 70 V N 3.244 123.135 119.914 -0.039 0.000 2.384 70 V HA 0.794 4.914 4.120 0.000 0.000 0.287 70 V C 0.599 176.670 176.094 -0.038 0.000 1.020 70 V CA -1.169 61.108 62.300 -0.038 0.000 0.850 70 V CB 0.123 31.924 31.823 -0.038 0.000 0.987 70 V HN 1.092 nan 8.190 nan 0.000 0.436 71 c N 4.289 122.867 118.600 -0.036 0.000 2.358 71 c HA 0.936 5.506 4.570 0.000 0.000 0.354 71 c C 1.455 175.524 174.090 -0.034 0.000 1.183 71 c CA 0.361 56.669 56.329 -0.035 0.000 2.150 71 c CB 1.561 44.052 42.510 -0.032 0.000 2.361 71 c HN 1.293 nan 8.230 nan 0.000 0.535 72 A N 1.756 124.557 122.820 -0.032 0.000 2.085 72 A HA 0.260 4.580 4.320 0.000 0.000 0.208 72 A C 1.302 178.868 177.584 -0.029 0.000 1.191 72 A CA 1.063 53.082 52.037 -0.031 0.000 0.799 72 A CB -1.009 17.974 19.000 -0.028 0.000 0.877 72 A HN 1.225 nan 8.150 nan 0.000 0.473 73 T N 0.097 114.635 114.554 -0.027 0.000 2.734 73 T HA 0.110 4.460 4.350 0.000 0.000 0.314 73 T C 0.234 174.919 174.700 -0.025 0.000 1.057 73 T CA -0.430 61.655 62.100 -0.024 0.000 1.047 73 T CB -0.002 68.853 68.868 -0.022 0.000 0.991 73 T HN 0.244 nan 8.240 nan 0.000 0.540 74 N N 1.551 120.237 118.700 -0.023 0.000 2.492 74 N HA 0.070 4.810 4.740 0.000 0.000 0.260 74 N C 0.736 176.233 175.510 -0.022 0.000 1.215 74 N CA -0.062 52.974 53.050 -0.022 0.000 0.923 74 N CB -0.246 38.229 38.487 -0.020 0.000 1.092 74 N HN 0.805 nan 8.380 nan 0.000 0.448 75 L N 1.022 122.232 121.223 -0.022 0.000 3.948 75 L HA -0.322 4.018 4.340 0.000 0.000 0.453 75 L C 1.251 178.109 176.870 -0.020 0.000 1.137 75 L CA 0.217 55.045 54.840 -0.021 0.000 0.881 75 L CB -1.518 40.530 42.059 -0.018 0.000 1.797 75 L HN 0.694 nan 8.230 nan 0.000 0.957 76 c N -2.219 116.367 118.600 -0.022 0.000 2.626 76 c HA 0.208 4.778 4.570 0.000 0.000 0.266 76 c C 1.397 175.474 174.090 -0.021 0.000 1.317 76 c CA 0.211 56.527 56.329 -0.021 0.000 1.716 76 c CB -0.959 41.536 42.510 -0.024 0.000 1.819 76 c HN 0.779 nan 8.230 nan 0.000 0.578 77 N N 0.836 119.524 118.700 -0.021 0.000 2.914 77 N HA 0.282 5.022 4.740 0.000 0.000 0.304 77 N C 0.042 175.543 175.510 -0.016 0.000 1.727 77 N CA -0.588 52.450 53.050 -0.020 0.000 0.986 77 N CB -0.162 38.312 38.487 -0.023 0.000 1.297 77 N HN 0.660 nan 8.380 nan 0.000 0.490 78 R N -0.029 120.463 120.500 -0.014 0.000 1.996 78 R HA 0.510 4.850 4.340 0.000 0.000 0.120 78 R C -1.079 175.216 176.300 -0.008 0.000 1.829 78 R CA -0.624 55.469 56.100 -0.010 0.000 1.637 78 R CB -1.487 28.806 30.300 -0.010 0.000 1.313 78 R HN 0.129 nan 8.270 nan 0.000 0.487 79 P HA -0.174 nan 4.420 nan 0.000 0.211 79 P C -0.371 176.928 177.300 -0.001 0.000 1.119 79 P CA 0.708 63.806 63.100 -0.003 0.000 0.815 79 P CB -0.206 31.492 31.700 -0.003 0.000 0.550 80 R N 0.583 121.083 120.500 0.001 0.000 2.478 80 R HA 0.004 4.344 4.340 0.000 0.000 0.281 80 R C -1.567 174.735 176.300 0.003 0.000 0.939 80 R CA -0.503 55.599 56.100 0.004 0.000 1.120 80 R CB -0.942 29.360 30.300 0.004 0.000 0.885 80 R HN 0.370 nan 8.270 nan 0.000 0.415 94 L N 2.599 123.943 121.223 0.203 0.000 3.420 94 L HA -0.237 4.103 4.340 0.000 0.000 0.503 94 L C 0.084 176.988 176.870 0.058 0.000 1.003 94 L CA 1.467 56.379 54.840 0.119 0.000 1.060 94 L CB 0.049 42.180 42.059 0.121 0.000 0.704 94 L HN 0.470 nan 8.230 nan 0.000 0.756 95 E N 4.773 125.006 120.200 0.055 0.000 2.175 95 E HA 0.571 4.922 4.350 0.000 0.000 0.278 95 E C -0.911 175.666 176.600 -0.040 0.000 0.969 95 E CA -0.663 55.759 56.400 0.037 0.000 0.796 95 E CB 0.840 30.609 29.700 0.114 0.000 1.104 95 E HN 0.689 nan 8.360 nan 0.000 0.395 96 c N 2.688 121.177 118.600 -0.186 0.000 2.719 96 c HA 0.789 5.359 4.570 0.000 0.000 0.327 96 c C 0.326 174.043 174.090 -0.621 0.000 1.238 96 c CA -0.850 55.227 56.329 -0.420 0.000 1.727 96 c CB 0.974 43.370 42.510 -0.192 0.000 2.256 96 c HN 0.915 nan 8.230 nan 0.000 0.489 97 A N 1.138 123.557 122.820 -0.668 0.000 2.386 97 A HA 0.629 4.949 4.320 0.000 0.000 0.248 97 A C 0.083 177.605 177.584 -0.103 0.000 1.082 97 A CA 0.147 52.013 52.037 -0.285 0.000 0.789 97 A CB 0.284 19.210 19.000 -0.124 0.000 1.025 97 A HN 1.144 nan 8.150 nan 0.000 0.490 98 S N -0.386 115.309 115.700 -0.008 0.000 2.614 98 S HA 0.586 5.056 4.470 0.000 0.000 0.275 98 S C -0.718 173.925 174.600 0.073 0.000 1.161 98 S CA -0.026 58.202 58.200 0.047 0.000 0.969 98 S CB 0.470 63.716 63.200 0.077 0.000 1.059 98 S HN 2.116 nan 8.310 nan 0.000 0.482 99 c N 2.146 120.787 118.600 0.069 0.000 3.323 99 c HA 0.940 5.510 4.570 0.000 0.000 0.324 99 c C -0.729 173.377 174.090 0.027 0.000 1.428 99 c CA -0.278 56.089 56.329 0.063 0.000 1.368 99 c CB 1.017 43.549 42.510 0.036 0.000 1.731 99 c HN 0.770 nan 8.230 nan 0.000 0.455 100 T N 1.146 115.719 114.554 0.032 0.000 3.011 100 T HA 0.376 4.726 4.350 0.000 0.000 0.303 100 T C 0.883 175.598 174.700 0.026 0.000 0.997 100 T CA 0.499 62.590 62.100 -0.014 0.000 1.007 100 T CB 1.579 70.461 68.868 0.023 0.000 1.017 100 T HN 1.433 nan 8.240 nan 0.000 0.443 101 S N 3.808 119.539 115.700 0.051 0.000 2.428 101 S HA -0.162 4.308 4.470 0.000 0.000 0.240 101 S C 1.985 176.614 174.600 0.049 0.000 1.036 101 S CA 1.582 59.820 58.200 0.063 0.000 1.009 101 S CB -0.386 62.923 63.200 0.181 0.000 0.803 101 S HN 0.573 nan 8.310 nan 0.000 0.486 102 L N 2.467 123.723 121.223 0.055 0.000 2.083 102 L HA 0.005 4.345 4.340 0.000 0.000 0.209 102 L C 2.002 178.905 176.870 0.055 0.000 1.083 102 L CA 2.551 57.428 54.840 0.062 0.000 0.752 102 L CB -1.082 41.025 42.059 0.081 0.000 0.899 102 L HN 0.547 nan 8.230 nan 0.000 0.433 103 D N -1.072 119.360 120.400 0.054 0.000 2.347 103 D HA -0.133 4.507 4.640 0.000 0.000 0.213 103 D C 0.381 176.696 176.300 0.026 0.000 0.985 103 D CA 0.394 54.421 54.000 0.045 0.000 0.879 103 D CB 0.162 40.995 40.800 0.055 0.000 0.919 103 D HN 0.469 nan 8.370 nan 0.000 0.526 104 Q N -0.359 119.450 119.800 0.015 0.000 2.493 104 Q HA -0.151 4.189 4.340 0.000 0.000 0.278 104 Q C 0.857 176.850 176.000 -0.013 0.000 1.198 104 Q CA 0.891 56.689 55.803 -0.008 0.000 0.880 104 Q CB -2.802 25.932 28.738 -0.007 0.000 1.260 104 Q HN 0.236 nan 8.270 nan 0.000 0.470 105 S N -2.435 113.264 115.700 -0.003 0.000 2.458 105 S HA -0.002 4.468 4.470 0.000 0.000 0.223 105 S C 1.581 176.178 174.600 -0.005 0.000 1.019 105 S CA 0.804 59.010 58.200 0.010 0.000 0.937 105 S CB 0.076 63.300 63.200 0.040 0.000 0.788 105 S HN 0.673 nan 8.310 nan 0.000 0.511 106 c N 1.103 119.681 118.600 -0.037 0.000 3.244 106 c HA 0.145 4.716 4.570 0.000 0.000 0.291 106 c C 2.261 176.315 174.090 -0.060 0.000 1.295 106 c CA 1.106 57.405 56.329 -0.051 0.000 1.739 106 c CB -1.244 41.209 42.510 -0.095 0.000 2.165 106 c HN 0.721 nan 8.230 nan 0.000 0.497 107 E N 0.663 120.801 120.200 -0.103 0.000 2.722 107 E HA -0.347 4.003 4.350 0.000 0.000 0.245 107 E C 1.878 178.449 176.600 -0.049 0.000 1.004 107 E CA 2.548 58.896 56.400 -0.087 0.000 1.405 107 E CB -0.519 29.129 29.700 -0.087 0.000 1.325 107 E HN 0.489 nan 8.360 nan 0.000 0.479 108 R N -1.248 119.233 120.500 -0.033 0.000 2.122 108 R HA -0.136 4.204 4.340 0.000 0.000 0.236 108 R C 2.086 178.379 176.300 -0.011 0.000 1.129 108 R CA 1.726 57.815 56.100 -0.017 0.000 0.925 108 R CB -1.322 28.974 30.300 -0.008 0.000 0.850 108 R HN 0.586 nan 8.270 nan 0.000 0.431 109 G N 0.676 109.475 108.800 -0.003 0.000 2.134 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 109 G C 0.032 174.941 174.900 0.015 0.000 0.993 109 G CA 0.289 45.393 45.100 0.007 0.000 0.669 109 G HN 0.412 nan 8.290 nan 0.000 0.519 110 R N 0.846 121.355 120.500 0.015 0.000 2.893 110 R HA 0.575 4.915 4.340 0.000 0.000 0.317 110 R C 0.593 176.912 176.300 0.032 0.000 1.239 110 R CA -0.332 55.781 56.100 0.020 0.000 1.128 110 R CB -0.252 30.057 30.300 0.014 0.000 1.377 110 R HN 0.549 nan 8.270 nan 0.000 0.583 111 E N 1.121 121.347 120.200 0.043 0.000 3.593 111 E HA -0.171 4.179 4.350 0.000 0.000 0.464 111 E C 0.246 176.884 176.600 0.063 0.000 1.504 111 E CA 0.792 57.225 56.400 0.056 0.000 2.644 111 E CB 0.259 30.003 29.700 0.072 0.000 0.866 111 E HN 0.329 nan 8.360 nan 0.000 0.485 112 Q N -0.478 119.365 119.800 0.071 0.000 2.057 112 Q HA 0.056 4.396 4.340 0.000 0.000 0.216 112 Q C -0.921 175.117 176.000 0.062 0.000 0.788 112 Q CA 0.137 55.979 55.803 0.065 0.000 1.053 112 Q CB 0.941 29.718 28.738 0.066 0.000 1.210 112 Q HN 0.583 nan 8.270 nan 0.000 0.455 113 S N 1.124 116.872 115.700 0.080 0.000 4.466 113 S HA -0.150 4.320 4.470 0.000 0.000 0.529 113 S C 0.199 174.820 174.600 0.035 0.000 1.031 113 S CA 0.493 58.736 58.200 0.072 0.000 0.906 113 S CB -0.651 62.702 63.200 0.254 0.000 1.279 113 S HN 0.450 nan 8.310 nan 0.000 0.417 114 L N 0.880 122.097 121.223 -0.009 0.000 2.350 114 L HA 0.722 5.062 4.340 0.000 0.000 0.260 114 L C -0.478 176.360 176.870 -0.053 0.000 1.015 114 L CA -1.374 53.449 54.840 -0.029 0.000 0.821 114 L CB 1.875 43.915 42.059 -0.031 0.000 1.370 114 L HN 0.778 nan 8.230 nan 0.000 0.416 115 Q N 1.113 120.858 119.800 -0.092 0.000 2.299 115 Q HA 0.348 4.688 4.340 0.000 0.000 0.246 115 Q C -1.028 174.919 176.000 -0.089 0.000 0.935 115 Q CA -0.405 55.320 55.803 -0.130 0.000 0.887 115 Q CB 1.447 30.014 28.738 -0.284 0.000 1.223 115 Q HN 0.838 nan 8.270 nan 0.000 0.439 116 c N 4.164 122.753 118.600 -0.018 0.000 2.601 116 c HA 0.226 4.796 4.570 0.000 0.000 0.409 116 c C 1.745 175.875 174.090 0.066 0.000 1.293 116 c CA -0.519 55.823 56.329 0.023 0.000 2.101 116 c CB 0.132 42.685 42.510 0.073 0.000 2.639 116 c HN 0.995 nan 8.230 nan 0.000 0.592 117 R N 1.383 121.814 120.500 -0.115 0.000 2.107 117 R HA -0.053 4.287 4.340 0.000 0.000 0.223 117 R C -0.337 175.801 176.300 -0.271 0.000 1.138 117 R CA 1.584 57.489 56.100 -0.324 0.000 0.900 117 R CB -0.441 29.316 30.300 -0.906 0.000 0.814 117 R HN 0.688 nan 8.270 nan 0.000 0.437 118 Y N 1.260 121.573 120.300 0.022 0.000 2.383 118 Y HA 0.259 4.809 4.550 0.000 0.000 0.344 118 Y C -1.987 173.895 175.900 -0.029 0.000 0.986 118 Y CA -3.453 54.626 58.100 -0.036 0.000 1.175 118 Y CB 0.117 38.549 38.460 -0.046 0.000 1.152 118 Y HN 0.096 nan 8.280 nan 0.000 0.511 119 P HA -0.001 nan 4.420 nan 0.000 0.252 119 P C 0.231 177.574 177.300 0.072 0.000 1.183 119 P CA 1.091 64.227 63.100 0.060 0.000 0.973 119 P CB -0.027 31.670 31.700 -0.005 0.000 0.990 120 T N -1.007 113.592 114.554 0.074 0.000 5.305 120 T HA -0.073 4.277 4.350 0.000 0.000 0.266 120 T C -0.326 174.293 174.700 -0.134 0.000 2.219 120 T CA -0.576 61.527 62.100 0.005 0.000 3.181 120 T CB -1.968 66.895 68.868 -0.009 0.000 0.263 120 T HN 0.408 nan 8.240 nan 0.000 0.191 121 E N 1.219 121.384 120.200 -0.058 0.000 2.191 121 E HA 0.499 4.849 4.350 0.000 0.000 0.263 121 E C -0.868 175.728 176.600 -0.005 0.000 0.881 121 E CA -0.758 55.581 56.400 -0.101 0.000 0.757 121 E CB 0.840 30.561 29.700 0.035 0.000 1.147 121 E HN 0.387 nan 8.360 nan 0.000 0.414 122 H N 1.323 120.413 119.070 0.033 0.000 2.483 122 H HA 0.248 4.804 4.556 0.000 0.000 0.338 122 H C -0.162 175.160 175.328 -0.011 0.000 1.152 122 H CA -1.117 54.936 56.048 0.009 0.000 1.264 122 H CB 0.806 30.570 29.762 0.004 0.000 1.510 122 H HN 0.485 nan 8.280 nan 0.000 0.530 123 c N 3.628 122.282 118.600 0.089 0.000 2.633 123 c HA 0.274 4.844 4.570 0.000 0.000 0.415 123 c C 1.062 175.170 174.090 0.031 0.000 1.393 123 c CA -0.294 56.038 56.329 0.005 0.000 1.700 123 c CB -2.342 40.115 42.510 -0.088 0.000 2.541 123 c HN 0.614 nan 8.230 nan 0.000 0.603 124 I N 0.450 121.041 120.570 0.034 0.000 2.689 124 I HA 0.752 4.922 4.170 0.000 0.000 0.299 124 I C -0.711 175.430 176.117 0.041 0.000 1.059 124 I CA -0.626 60.701 61.300 0.046 0.000 1.055 124 I CB 1.639 39.673 38.000 0.057 0.000 1.243 124 I HN 0.603 nan 8.210 nan 0.000 0.425 125 E N 3.745 123.981 120.200 0.061 0.000 2.222 125 E HA 0.721 5.071 4.350 0.000 0.000 0.267 125 E C -1.561 175.086 176.600 0.078 0.000 0.884 125 E CA -1.052 55.398 56.400 0.083 0.000 0.764 125 E CB 2.482 32.266 29.700 0.140 0.000 1.169 125 E HN 0.735 nan 8.360 nan 0.000 0.413 126 V N 2.008 121.950 119.914 0.047 0.000 2.447 126 V HA 0.603 4.723 4.120 0.000 0.000 0.292 126 V C -0.879 175.195 176.094 -0.033 0.000 1.021 126 V CA -0.810 61.502 62.300 0.020 0.000 0.850 126 V CB 1.136 32.965 31.823 0.010 0.000 1.005 126 V HN 0.427 nan 8.190 nan 0.000 0.426 127 V N 4.464 124.329 119.914 -0.081 0.000 2.612 127 V HA 0.810 4.930 4.120 0.000 0.000 0.301 127 V C 0.202 176.122 176.094 -0.290 0.000 1.046 127 V CA 0.308 62.439 62.300 -0.282 0.000 0.946 127 V CB 2.327 33.903 31.823 -0.412 0.000 1.003 127 V HN 1.108 nan 8.190 nan 0.000 0.459 128 T N 7.508 121.887 114.554 -0.293 0.000 3.160 128 T HA 0.396 4.746 4.350 0.000 0.000 0.346 128 T C -0.815 173.763 174.700 -0.203 0.000 1.027 128 T CA -0.208 61.743 62.100 -0.248 0.000 1.287 128 T CB 0.046 68.880 68.868 -0.057 0.000 0.997 128 T HN 0.475 nan 8.240 nan 0.000 0.518 129 L N 3.897 124.997 121.223 -0.206 0.000 2.309 129 L HA 0.599 4.939 4.340 0.000 0.000 0.282 129 L C 0.687 177.527 176.870 -0.050 0.000 1.036 129 L CA -0.611 54.196 54.840 -0.055 0.000 0.806 129 L CB 1.613 43.708 42.059 0.061 0.000 1.220 129 L HN 0.625 nan 8.230 nan 0.000 0.429 130 Q N 1.521 121.324 119.800 0.004 0.000 3.243 130 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 130 Q C -0.984 175.046 176.000 0.051 0.000 1.069 130 Q CA -0.882 54.941 55.803 0.033 0.000 0.650 130 Q CB 1.639 30.411 28.738 0.056 0.000 3.605 130 Q HN 0.428 nan 8.270 nan 0.000 0.336 131 S N -0.036 115.703 115.700 0.064 0.000 2.614 131 S HA 0.274 4.744 4.470 0.000 0.000 0.275 131 S C -0.107 174.530 174.600 0.061 0.000 1.161 131 S CA 0.086 58.321 58.200 0.058 0.000 0.969 131 S CB 1.598 64.832 63.200 0.056 0.000 1.059 131 S HN 0.798 nan 8.310 nan 0.000 0.482 132 T N 2.308 116.894 114.554 0.053 0.000 3.975 132 T HA -0.440 3.910 4.350 0.000 0.000 0.187 132 T C 1.364 176.099 174.700 0.057 0.000 1.633 132 T CA 2.426 64.556 62.100 0.051 0.000 1.110 132 T CB -1.536 67.358 68.868 0.043 0.000 1.122 132 T HN 0.774 nan 8.240 nan 0.000 0.549 133 E N 1.503 121.740 120.200 0.062 0.000 2.149 133 E HA -0.212 4.138 4.350 0.000 0.000 0.215 133 E C 0.949 177.596 176.600 0.077 0.000 1.055 133 E CA 1.426 57.868 56.400 0.070 0.000 0.870 133 E CB -0.256 29.492 29.700 0.080 0.000 0.764 133 E HN 0.555 nan 8.360 nan 0.000 0.463 134 R N -0.523 120.029 120.500 0.087 0.000 2.855 134 R HA -0.155 4.185 4.340 0.000 0.000 0.288 134 R C 1.010 177.372 176.300 0.102 0.000 0.942 134 R CA 0.277 56.431 56.100 0.090 0.000 0.705 134 R CB -1.303 29.041 30.300 0.074 0.000 1.791 134 R HN 0.381 nan 8.270 nan 0.000 0.478 135 S N 0.995 116.774 115.700 0.131 0.000 2.428 135 S HA 0.023 4.493 4.470 0.000 0.000 0.230 135 S C 1.029 175.706 174.600 0.128 0.000 1.014 135 S CA 0.293 58.577 58.200 0.141 0.000 0.957 135 S CB 0.230 63.546 63.200 0.194 0.000 0.784 135 S HN 0.423 nan 8.310 nan 0.000 0.499 136 L N 1.150 122.453 121.223 0.132 0.000 2.379 136 L HA 0.474 4.814 4.340 0.000 0.000 0.269 136 L C 0.705 177.629 176.870 0.091 0.000 1.084 136 L CA -0.757 54.151 54.840 0.114 0.000 0.802 136 L CB 0.769 42.908 42.059 0.133 0.000 1.175 136 L HN -0.010 nan 8.230 nan 0.000 0.448 137 K N 1.189 121.636 120.400 0.078 0.000 2.675 137 K HA 0.224 4.544 4.320 0.000 0.000 0.213 137 K C -0.527 176.113 176.600 0.068 0.000 1.074 137 K CA -0.131 56.197 56.287 0.068 0.000 1.172 137 K CB -0.154 32.382 32.500 0.060 0.000 0.927 137 K HN 0.569 nan 8.250 nan 0.000 0.471 138 D N 1.829 122.272 120.400 0.072 0.000 2.376 138 D HA 0.048 4.688 4.640 0.000 0.000 0.268 138 D C 0.272 176.604 176.300 0.054 0.000 1.252 138 D CA 0.075 54.113 54.000 0.064 0.000 1.041 138 D CB 0.713 41.555 40.800 0.070 0.000 1.109 138 D HN 0.155 nan 8.370 nan 0.000 0.552 139 E N -0.155 120.068 120.200 0.038 0.000 2.238 139 E HA 0.272 4.622 4.350 0.000 0.000 0.267 139 E C -0.433 176.185 176.600 0.031 0.000 0.887 139 E CA -0.708 55.715 56.400 0.039 0.000 0.769 139 E CB 1.811 31.526 29.700 0.025 0.000 1.187 139 E HN 0.103 nan 8.360 nan 0.000 0.416 140 D N 0.662 121.110 120.400 0.080 0.000 2.103 140 D HA -0.133 4.507 4.640 0.000 0.000 0.190 140 D C -0.244 176.037 176.300 -0.032 0.000 0.997 140 D CA 1.890 55.938 54.000 0.080 0.000 0.833 140 D CB -0.097 40.886 40.800 0.306 0.000 0.961 140 D HN 0.388 nan 8.370 nan 0.000 0.447 141 Y N -1.448 118.842 120.300 -0.017 0.000 2.477 141 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 141 Y C -0.323 175.529 175.900 -0.081 0.000 0.981 141 Y CA -0.728 57.358 58.100 -0.023 0.000 1.033 141 Y CB 2.618 41.075 38.460 -0.005 0.000 1.245 141 Y HN -0.391 nan 8.280 nan 0.000 0.455 142 T N 3.680 118.257 114.554 0.038 0.000 3.483 142 T HA 0.465 4.815 4.350 0.000 0.000 0.329 142 T C -1.092 173.561 174.700 -0.079 0.000 1.014 142 T CA -1.072 60.942 62.100 -0.142 0.000 1.056 142 T CB 0.761 69.440 68.868 -0.315 0.000 1.090 142 T HN 0.661 nan 8.240 nan 0.000 0.460 143 R N 1.517 121.987 120.500 -0.050 0.000 2.740 143 R HA 0.959 5.299 4.340 0.000 0.000 0.282 143 R C -0.052 176.269 176.300 0.035 0.000 0.969 143 R CA -1.230 54.873 56.100 0.006 0.000 0.918 143 R CB 2.178 32.495 30.300 0.028 0.000 1.175 143 R HN 0.784 nan 8.270 nan 0.000 0.464 144 G N 0.295 109.121 108.800 0.044 0.000 2.325 144 G HA2 0.248 4.208 3.960 0.000 0.000 0.295 144 G HA3 0.248 4.208 3.960 0.000 0.000 0.295 144 G C -1.483 173.445 174.900 0.046 0.000 1.274 144 G CA -0.781 44.365 45.100 0.077 0.000 0.857 144 G HN 0.669 nan 8.290 nan 0.000 0.499 145 c N 0.163 118.792 118.600 0.047 0.000 2.463 145 c HA 0.918 5.488 4.570 0.000 0.000 0.380 145 c C 1.064 175.182 174.090 0.046 0.000 1.264 145 c CA 1.081 57.429 56.329 0.033 0.000 2.161 145 c CB 0.194 42.710 42.510 0.011 0.000 2.515 145 c HN 1.307 nan 8.230 nan 0.000 0.565 146 G N 0.985 109.807 108.800 0.036 0.000 2.645 146 G HA2 0.647 4.607 3.960 0.000 0.000 0.292 146 G HA3 0.647 4.607 3.960 0.000 0.000 0.292 146 G C -1.553 173.329 174.900 -0.030 0.000 1.415 146 G CA -0.158 44.957 45.100 0.025 0.000 0.785 146 G HN 0.837 nan 8.290 nan 0.000 0.483 147 S N -0.511 115.164 115.700 -0.042 0.000 2.706 147 S HA 0.713 5.183 4.470 0.000 0.000 0.270 147 S C -0.852 173.709 174.600 -0.065 0.000 1.163 147 S CA -0.604 57.528 58.200 -0.113 0.000 1.042 147 S CB 0.034 63.156 63.200 -0.130 0.000 1.079 147 S HN 0.660 nan 8.310 nan 0.000 0.474 148 L N 2.686 123.878 121.223 -0.051 0.000 2.332 148 L HA 0.674 5.014 4.340 0.000 0.000 0.242 148 L C -2.434 174.402 176.870 -0.057 0.000 1.127 148 L CA -2.953 51.853 54.840 -0.056 0.000 0.948 148 L CB 1.409 43.442 42.059 -0.042 0.000 1.553 148 L HN 0.363 nan 8.230 nan 0.000 0.419 149 P HA 0.073 nan 4.420 nan 0.000 0.262 149 P C 0.252 177.561 177.300 0.014 0.000 1.182 149 P CA 0.717 63.737 63.100 -0.134 0.000 0.761 149 P CB 0.306 31.741 31.700 -0.442 0.000 0.795 150 G N 2.364 111.183 108.800 0.031 0.000 2.366 150 G HA2 -0.343 3.617 3.960 0.000 0.000 0.299 150 G HA3 -0.343 3.617 3.960 0.000 0.000 0.299 150 G C 1.251 176.198 174.900 0.078 0.000 1.020 150 G CA 0.080 45.219 45.100 0.064 0.000 1.026 150 G HN 0.628 nan 8.290 nan 0.000 0.512 151 c N 0.157 118.817 118.600 0.099 0.000 2.496 151 c HA 0.079 4.649 4.570 0.000 0.000 0.281 151 c C -0.706 173.483 174.090 0.166 0.000 1.250 151 c CA 1.527 57.968 56.329 0.187 0.000 1.717 151 c CB -0.677 41.978 42.510 0.240 0.000 2.082 151 c HN 0.550 nan 8.230 nan 0.000 0.472 152 P HA 0.356 nan 4.420 nan 0.000 0.263 152 P C -0.058 177.242 177.300 0.001 0.000 1.276 152 P CA 1.682 64.769 63.100 -0.022 0.000 0.986 152 P CB -0.502 31.204 31.700 0.011 0.000 1.105 153 G N 1.605 110.398 108.800 -0.011 0.000 2.346 153 G HA2 0.327 4.287 3.960 0.000 0.000 0.294 153 G HA3 0.327 4.287 3.960 0.000 0.000 0.294 153 G C -0.975 173.920 174.900 -0.007 0.000 1.294 153 G CA -0.109 44.994 45.100 0.006 0.000 0.962 153 G HN 0.636 nan 8.290 nan 0.000 0.508 154 T N -2.795 111.741 114.554 -0.030 0.000 2.812 154 T HA 1.028 5.378 4.350 0.000 0.000 0.294 154 T C -0.446 174.159 174.700 -0.158 0.000 1.159 154 T CA 0.333 62.352 62.100 -0.135 0.000 1.008 154 T CB 1.569 70.312 68.868 -0.209 0.000 1.289 154 T HN 2.719 nan 8.240 nan 0.000 0.514 155 A N -0.475 122.157 122.820 -0.314 0.000 2.583 155 A HA 0.862 5.182 4.320 0.000 0.000 0.298 155 A C -0.303 177.126 177.584 -0.259 0.000 1.055 155 A CA -0.243 51.677 52.037 -0.196 0.000 0.714 155 A CB 0.892 19.823 19.000 -0.114 0.000 1.277 155 A HN 1.995 nan 8.150 nan 0.000 0.406 156 G N -0.559 108.101 108.800 -0.233 0.000 2.649 156 G HA2 0.799 4.759 3.960 0.000 0.000 0.290 156 G HA3 0.799 4.759 3.960 0.000 0.000 0.290 156 G C -1.820 172.740 174.900 -0.565 0.000 1.426 156 G CA -0.359 44.465 45.100 -0.461 0.000 0.794 156 G HN 1.849 nan 8.290 nan 0.000 0.483 157 F N 1.429 120.873 119.950 -0.842 0.000 2.608 157 F HA 0.748 5.275 4.527 -0.000 0.000 0.309 157 F C -0.990 174.763 175.800 -0.078 0.000 1.103 157 F CA -0.780 56.810 58.000 -0.683 0.000 0.954 157 F CB 2.141 40.176 39.000 -1.608 0.000 1.267 157 F HN 0.848 nan 8.300 nan 0.000 0.444 158 H N 2.648 121.111 119.070 -1.012 0.000 2.961 158 H HA 0.681 5.237 4.556 0.000 0.000 0.371 158 H C -1.941 172.817 175.328 -0.951 0.000 1.190 158 H CA -0.597 54.965 56.048 -0.809 0.000 1.138 158 H CB 1.592 31.178 29.762 -0.293 0.000 1.816 158 H HN 0.724 nan 8.280 nan 0.000 0.551 159 S N 0.886 116.180 115.700 -0.676 0.000 2.709 159 S HA 0.176 4.646 4.470 0.000 0.000 0.302 159 S C 0.815 175.309 174.600 -0.177 0.000 1.127 159 S CA -0.335 57.590 58.200 -0.458 0.000 0.905 159 S CB 1.917 65.017 63.200 -0.166 0.000 1.151 159 S HN 0.757 nan 8.310 nan 0.000 0.510 160 N N 0.782 119.418 118.700 -0.106 0.000 2.149 160 N HA -0.113 4.627 4.740 0.000 0.000 0.188 160 N C 1.554 177.067 175.510 0.005 0.000 1.019 160 N CA 2.019 55.054 53.050 -0.025 0.000 0.857 160 N CB -0.070 38.407 38.487 -0.018 0.000 0.997 160 N HN 0.510 nan 8.380 nan 0.000 0.426 161 Q N -0.953 118.858 119.800 0.019 0.000 2.165 161 Q HA 0.073 4.413 4.340 0.000 0.000 0.197 161 Q C 0.822 176.858 176.000 0.060 0.000 0.952 161 Q CA 0.994 56.825 55.803 0.047 0.000 0.848 161 Q CB -0.468 28.312 28.738 0.070 0.000 0.931 161 Q HN 0.499 nan 8.270 nan 0.000 0.470 162 T N -1.919 112.678 114.554 0.072 0.000 2.950 162 T HA 0.598 4.948 4.350 0.000 0.000 0.288 162 T C -1.010 173.741 174.700 0.084 0.000 1.035 162 T CA -0.701 61.449 62.100 0.082 0.000 1.028 162 T CB 1.706 70.691 68.868 0.195 0.000 1.109 162 T HN -0.012 nan 8.240 nan 0.000 0.514 163 F N 1.205 121.012 119.950 -0.237 0.000 2.591 163 F HA 0.602 5.129 4.527 0.000 0.000 0.309 163 F C -1.386 174.112 175.800 -0.503 0.000 1.098 163 F CA -1.089 56.751 58.000 -0.267 0.000 0.937 163 F CB 1.865 40.747 39.000 -0.197 0.000 1.250 163 F HN 0.802 nan 8.300 nan 0.000 0.447 164 H N 5.527 124.152 119.070 -0.741 0.000 2.856 164 H HA 0.469 5.025 4.556 0.000 0.000 0.355 164 H C -1.841 172.968 175.328 -0.865 0.000 1.079 164 H CA -0.531 55.116 56.048 -0.668 0.000 1.240 164 H CB 2.465 32.078 29.762 -0.248 0.000 1.701 164 H HN 0.687 nan 8.280 nan 0.000 0.527 165 F N 2.771 122.310 119.950 -0.685 0.000 2.608 165 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 165 F C -1.962 173.761 175.800 -0.128 0.000 1.103 165 F CA -0.821 56.931 58.000 -0.414 0.000 0.954 165 F CB 1.837 40.582 39.000 -0.424 0.000 1.267 165 F HN 0.422 nan 8.300 nan 0.000 0.444 166 L N 5.453 126.248 121.223 -0.714 0.000 2.431 166 L HA 0.601 4.941 4.340 0.000 0.000 0.266 166 L C -1.827 174.689 176.870 -0.591 0.000 0.978 166 L CA -0.408 54.205 54.840 -0.379 0.000 0.822 166 L CB 1.844 43.845 42.059 -0.096 0.000 1.310 166 L HN 0.695 nan 8.230 nan 0.000 0.409 167 K N 4.659 124.946 120.400 -0.187 0.000 2.545 167 K HA 0.551 4.871 4.320 0.000 0.000 0.252 167 K C -1.873 174.734 176.600 0.011 0.000 0.948 167 K CA -0.511 55.743 56.287 -0.054 0.000 0.827 167 K CB 1.327 33.937 32.500 0.184 0.000 1.128 167 K HN 0.735 nan 8.250 nan 0.000 0.429 168 c N 4.633 123.240 118.600 0.013 0.000 2.273 168 c HA 0.555 5.125 4.570 0.000 0.000 0.328 168 c C 0.460 174.518 174.090 -0.053 0.000 1.275 168 c CA -0.942 55.421 56.329 0.056 0.000 1.704 168 c CB -0.970 41.653 42.510 0.187 0.000 2.326 168 c HN 0.928 nan 8.230 nan 0.000 0.517 169 c N 3.719 122.265 118.600 -0.090 0.000 2.771 169 c HA 0.862 5.432 4.570 0.000 0.000 0.333 169 c C 0.010 173.958 174.090 -0.237 0.000 1.267 169 c CA -0.574 55.631 56.329 -0.207 0.000 1.721 169 c CB 1.544 43.863 42.510 -0.318 0.000 2.222 169 c HN 0.874 nan 8.230 nan 0.000 0.485 170 N N -0.238 118.341 118.700 -0.202 0.000 2.588 170 N HA 0.292 5.032 4.740 0.000 0.000 0.298 170 N C -0.974 174.608 175.510 0.121 0.000 1.718 170 N CA -0.274 52.741 53.050 -0.058 0.000 0.888 170 N CB -0.231 38.192 38.487 -0.107 0.000 1.389 170 N HN 1.005 nan 8.380 nan 0.000 0.491 171 Y N -2.985 117.333 120.300 0.030 0.000 2.390 171 Y HA 0.532 5.082 4.550 0.000 0.000 0.324 171 Y C -0.556 175.384 175.900 0.067 0.000 1.151 171 Y CA -1.349 56.779 58.100 0.047 0.000 1.053 171 Y CB 0.210 38.691 38.460 0.036 0.000 1.277 171 Y HN -0.063 nan 8.280 nan 0.000 0.432 172 T N 4.240 118.927 114.554 0.222 0.000 2.510 172 T HA -0.201 4.149 4.350 0.000 0.000 0.218 172 T C 0.017 174.841 174.700 0.207 0.000 1.031 172 T CA 2.040 64.252 62.100 0.185 0.000 1.169 172 T CB -0.647 68.339 68.868 0.197 0.000 1.007 172 T HN 1.031 nan 8.240 nan 0.000 0.462 173 H N -1.167 117.903 119.070 -0.001 0.000 2.839 173 H HA -0.177 4.378 4.556 -0.000 0.000 0.298 173 H C 0.696 175.998 175.328 -0.043 0.000 1.224 173 H CA 0.680 56.724 56.048 -0.006 0.000 1.144 173 H CB -1.890 27.889 29.762 0.029 0.000 1.372 173 H HN 0.961 nan 8.280 nan 0.000 0.408 174 c N 0.715 119.219 118.600 -0.161 0.000 3.057 174 c HA 0.404 4.974 4.570 0.000 0.000 0.563 174 c C 0.615 174.630 174.090 -0.125 0.000 1.129 174 c CA -0.060 56.118 56.329 -0.252 0.000 1.284 174 c CB -1.980 39.977 42.510 -0.922 0.000 1.532 174 c HN 0.726 nan 8.230 nan 0.000 0.631 175 N N -0.752 117.928 118.700 -0.033 0.000 3.111 175 N HA 0.428 5.168 4.740 0.000 0.000 0.200 175 N C -0.313 175.222 175.510 0.040 0.000 1.464 175 N CA -0.352 52.703 53.050 0.007 0.000 0.758 175 N CB 0.176 38.661 38.487 -0.005 0.000 1.548 175 N HN 0.439 nan 8.380 nan 0.000 0.595 176 G N -0.557 108.279 108.800 0.060 0.000 2.491 176 G HA2 0.598 4.558 3.960 0.000 0.000 0.327 176 G HA3 0.598 4.558 3.960 0.000 0.000 0.327 176 G C 1.029 175.954 174.900 0.042 0.000 1.189 176 G CA -0.373 44.768 45.100 0.068 0.000 0.956 176 G HN 0.501 nan 8.290 nan 0.000 0.491 177 G N 1.216 110.036 108.800 0.033 0.000 3.550 177 G HA2 -0.309 3.651 3.960 0.000 0.000 0.327 177 G HA3 -0.309 3.651 3.960 0.000 0.000 0.327 177 G C -0.923 173.973 174.900 -0.006 0.000 1.344 177 G CA 1.178 46.283 45.100 0.007 0.000 1.399 177 G HN 0.742 nan 8.290 nan 0.000 1.219 178 P HA 0.045 nan 4.420 nan 0.000 0.172 178 P C 0.369 177.673 177.300 0.007 0.000 0.821 178 P CA 0.696 63.783 63.100 -0.022 0.000 1.150 178 P CB -0.896 30.788 31.700 -0.027 0.000 1.263 179 V N 2.034 121.948 119.914 0.001 0.000 2.364 179 V HA 0.060 4.180 4.120 0.000 0.000 0.252 179 V C 0.860 177.090 176.094 0.225 0.000 1.075 179 V CA -0.426 61.917 62.300 0.072 0.000 1.033 179 V CB -0.552 31.161 31.823 -0.183 0.000 1.116 179 V HN 0.183 nan 8.190 nan 0.000 0.488 180 L N 5.311 126.669 121.223 0.226 0.000 2.583 180 L HA 0.181 4.521 4.340 0.000 0.000 0.280 180 L C 0.700 177.660 176.870 0.150 0.000 1.261 180 L CA 0.016 54.901 54.840 0.075 0.000 1.164 180 L CB -1.267 40.785 42.059 -0.013 0.000 1.402 180 L HN 0.871 nan 8.230 nan 0.000 0.443 181 D N 0.910 121.386 120.400 0.126 0.000 2.506 181 D HA 0.157 4.797 4.640 0.000 0.000 0.272 181 D C 0.838 177.096 176.300 -0.071 0.000 1.214 181 D CA -0.763 53.307 54.000 0.116 0.000 1.067 181 D CB 1.014 41.918 40.800 0.172 0.000 1.117 181 D HN -0.009 nan 8.370 nan 0.000 0.578 182 L N -0.240 120.876 121.223 -0.178 0.000 2.007 182 L HA -0.086 4.254 4.340 0.000 0.000 0.205 182 L C 2.333 179.078 176.870 -0.208 0.000 1.073 182 L CA 1.939 56.573 54.840 -0.342 0.000 0.744 182 L CB -1.796 39.948 42.059 -0.526 0.000 0.898 182 L HN 0.760 nan 8.230 nan 0.000 0.435 183 Q N -0.224 119.478 119.800 -0.164 0.000 2.294 183 Q HA -0.270 4.070 4.340 0.000 0.000 0.215 183 Q C 1.768 177.677 176.000 -0.150 0.000 1.000 183 Q CA 2.607 58.332 55.803 -0.130 0.000 0.916 183 Q CB -0.741 27.939 28.738 -0.097 0.000 0.932 183 Q HN 0.578 nan 8.270 nan 0.000 0.420 184 S N -1.081 114.488 115.700 -0.217 0.000 2.547 184 S HA 0.065 4.535 4.470 0.000 0.000 0.235 184 S C -0.258 174.042 174.600 -0.501 0.000 0.980 184 S CA 0.202 58.186 58.200 -0.359 0.000 0.941 184 S CB -0.134 62.782 63.200 -0.473 0.000 0.763 184 S HN 0.306 nan 8.310 nan 0.000 0.532 185 F N 2.792 122.623 119.950 -0.198 0.000 2.436 185 F HA 0.422 4.949 4.527 0.000 0.000 0.340 185 F C -2.427 173.287 175.800 -0.143 0.000 1.113 185 F CA -2.884 55.006 58.000 -0.183 0.000 1.022 185 F CB 1.035 39.885 39.000 -0.250 0.000 1.128 185 F HN -0.164 nan 8.300 nan 0.000 0.466 186 P HA 0.148 nan 4.420 nan 0.000 0.271 186 P C -2.722 174.607 177.300 0.048 0.000 1.226 186 P CA -1.444 61.684 63.100 0.047 0.000 0.765 186 P CB 0.311 32.041 31.700 0.049 0.000 0.835 187 P HA -0.028 nan 4.420 nan 0.000 0.261 187 P C 0.950 178.290 177.300 0.066 0.000 1.183 187 P CA 0.316 63.431 63.100 0.024 0.000 0.761 187 P CB 0.072 31.777 31.700 0.010 0.000 0.785 188 N N 2.902 121.669 118.700 0.112 0.000 2.463 188 N HA -0.025 4.715 4.740 0.000 0.000 0.181 188 N C 1.282 176.959 175.510 0.278 0.000 1.078 188 N CA 1.053 54.224 53.050 0.202 0.000 0.902 188 N CB -0.363 38.252 38.487 0.214 0.000 0.970 188 N HN 0.569 nan 8.380 nan 0.000 0.451 189 G N -0.608 108.311 108.800 0.198 0.000 2.218 189 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 189 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 189 G C -0.111 174.771 174.900 -0.030 0.000 0.994 189 G CA -0.245 44.880 45.100 0.041 0.000 0.637 189 G HN 0.294 nan 8.290 nan 0.000 0.505 190 F N 1.335 121.287 119.950 0.003 0.000 2.399 190 F HA 0.643 5.170 4.527 0.000 0.000 0.313 190 F C 1.076 176.859 175.800 -0.028 0.000 1.202 190 F CA -0.014 57.985 58.000 -0.002 0.000 1.192 190 F CB 0.613 39.633 39.000 0.034 0.000 1.256 190 F HN 0.178 nan 8.300 nan 0.000 0.558 191 Q N 0.149 120.028 119.800 0.132 0.000 2.418 191 Q HA 0.670 5.010 4.340 0.000 0.000 0.282 191 Q C -1.771 174.199 176.000 -0.049 0.000 1.044 191 Q CA -0.869 54.935 55.803 0.003 0.000 0.813 191 Q CB 2.434 31.121 28.738 -0.086 0.000 1.428 191 Q HN 0.587 nan 8.270 nan 0.000 0.402 192 c N 0.248 118.779 118.600 -0.114 0.000 3.171 192 c HA 0.486 5.056 4.570 0.000 0.000 0.308 192 c C -1.197 172.780 174.090 -0.189 0.000 1.334 192 c CA -0.922 55.337 56.329 -0.116 0.000 1.473 192 c CB 1.027 43.540 42.510 0.005 0.000 1.866 192 c HN 0.835 nan 8.230 nan 0.000 0.465 193 Y N 1.686 121.991 120.300 0.008 0.000 2.539 193 Y HA 0.343 4.893 4.550 0.000 0.000 0.352 193 Y C 1.141 177.035 175.900 -0.010 0.000 1.004 193 Y CA 0.497 58.597 58.100 -0.000 0.000 1.278 193 Y CB 0.504 38.971 38.460 0.012 0.000 1.136 193 Y HN 0.671 nan 8.280 nan 0.000 0.528 194 S N 3.492 119.225 115.700 0.054 0.000 2.601 194 S HA 0.676 5.146 4.470 0.000 0.000 0.271 194 S C -0.494 174.142 174.600 0.061 0.000 1.305 194 S CA -0.367 57.838 58.200 0.007 0.000 1.022 194 S CB 0.781 63.918 63.200 -0.105 0.000 0.940 194 S HN 0.910 nan 8.310 nan 0.000 0.525 195 c N 3.035 121.677 118.600 0.069 0.000 3.276 195 c HA 0.707 5.277 4.570 0.000 0.000 0.394 195 c C -2.090 172.043 174.090 0.072 0.000 1.065 195 c CA -0.353 56.013 56.329 0.061 0.000 1.159 195 c CB 0.622 43.165 42.510 0.055 0.000 1.527 195 c HN 1.129 nan 8.230 nan 0.000 0.571 196 E N 2.594 122.816 120.200 0.036 0.000 2.647 196 E HA 0.518 4.868 4.350 0.000 0.000 0.387 196 E C -0.084 176.501 176.600 -0.025 0.000 0.996 196 E CA 0.684 57.080 56.400 -0.007 0.000 0.735 196 E CB 0.499 30.251 29.700 0.087 0.000 1.559 196 E HN 1.926 nan 8.360 nan 0.000 0.385 197 G N 3.045 111.802 108.800 -0.072 0.000 4.211 197 G HA2 0.097 4.057 3.960 0.000 0.000 0.192 197 G HA3 0.097 4.057 3.960 0.000 0.000 0.192 197 G C 0.278 175.150 174.900 -0.047 0.000 0.951 197 G CA 0.368 45.445 45.100 -0.038 0.000 0.804 197 G HN 0.426 nan 8.290 nan 0.000 0.489 198 N N -1.091 117.559 118.700 -0.083 0.000 2.460 198 N HA 0.262 5.002 4.740 0.000 0.000 0.176 198 N C 0.202 175.662 175.510 -0.082 0.000 1.837 198 N CA -0.076 52.938 53.050 -0.061 0.000 1.392 198 N CB 0.718 39.185 38.487 -0.034 0.000 1.004 198 N HN 0.109 nan 8.380 nan 0.000 0.714 199 N N -1.518 117.143 118.700 -0.065 0.000 3.186 199 N HA -0.084 4.656 4.740 0.000 0.000 0.282 199 N C -0.808 174.676 175.510 -0.044 0.000 1.349 199 N CA 0.720 53.735 53.050 -0.059 0.000 1.202 199 N CB -0.236 38.228 38.487 -0.037 0.000 2.987 199 N HN 0.281 nan 8.380 nan 0.000 1.046 200 T N 0.700 115.235 114.554 -0.032 0.000 3.105 200 T HA 0.396 4.746 4.350 0.000 0.000 0.253 200 T C 0.379 175.063 174.700 -0.026 0.000 1.047 200 T CA -0.232 61.851 62.100 -0.029 0.000 0.944 200 T CB -0.652 68.202 68.868 -0.023 0.000 1.016 200 T HN 0.385 nan 8.240 nan 0.000 0.544 201 L N -3.683 117.527 121.223 -0.023 0.000 2.505 201 L HA 0.834 5.174 4.340 0.000 0.000 0.259 201 L C 0.498 177.357 176.870 -0.018 0.000 0.952 201 L CA -0.525 54.303 54.840 -0.020 0.000 0.840 201 L CB 1.498 43.548 42.059 -0.014 0.000 1.358 201 L HN 0.215 nan 8.230 nan 0.000 0.409 202 G N 1.073 109.864 108.800 -0.016 0.000 4.677 202 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 202 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 202 G C 0.471 175.362 174.900 -0.014 0.000 1.506 202 G CA 0.299 45.392 45.100 -0.012 0.000 1.016 202 G HN 0.871 nan 8.290 nan 0.000 0.653 203 c N 3.337 121.923 118.600 -0.023 0.000 2.404 203 c HA 0.742 5.312 4.570 0.000 0.000 0.325 203 c C 1.938 176.008 174.090 -0.034 0.000 1.363 203 c CA 0.481 56.795 56.329 -0.024 0.000 1.775 203 c CB -2.189 40.300 42.510 -0.036 0.000 2.254 203 c HN 0.872 nan 8.230 nan 0.000 0.568 204 S N -0.098 115.579 115.700 -0.039 0.000 3.161 204 S HA 0.184 4.654 4.470 0.000 0.000 0.214 204 S C 1.194 175.747 174.600 -0.079 0.000 1.105 204 S CA 0.126 58.293 58.200 -0.054 0.000 1.369 204 S CB -0.087 63.086 63.200 -0.045 0.000 0.959 204 S HN 0.296 nan 8.310 nan 0.000 0.572 205 S N 1.044 116.693 115.700 -0.085 0.000 2.650 205 S HA 0.157 4.627 4.470 0.000 0.000 0.219 205 S C 0.753 175.320 174.600 -0.055 0.000 0.960 205 S CA 0.244 58.383 58.200 -0.103 0.000 0.925 205 S CB -0.486 62.656 63.200 -0.098 0.000 0.775 205 S HN 0.689 nan 8.310 nan 0.000 0.525 206 E N 2.349 122.527 120.200 -0.037 0.000 2.705 206 E HA 0.038 4.388 4.350 0.000 0.000 0.272 206 E C -0.525 176.073 176.600 -0.004 0.000 1.528 206 E CA 0.081 56.471 56.400 -0.017 0.000 1.750 206 E CB -1.022 28.669 29.700 -0.015 0.000 1.439 206 E HN 0.124 nan 8.360 nan 0.000 0.449 207 E N -1.248 118.954 120.200 0.003 0.000 2.340 207 E HA -0.233 4.117 4.350 0.000 0.000 0.240 207 E C -0.786 175.843 176.600 0.048 0.000 1.154 207 E CA 0.904 57.326 56.400 0.036 0.000 0.717 207 E CB -2.249 27.470 29.700 0.032 0.000 1.250 207 E HN 0.413 nan 8.360 nan 0.000 0.386 208 A N 1.078 123.928 122.820 0.050 0.000 2.410 208 A HA 0.477 4.797 4.320 0.000 0.000 0.292 208 A C 0.653 178.309 177.584 0.120 0.000 1.232 208 A CA 0.172 52.247 52.037 0.063 0.000 0.893 208 A CB 0.387 19.414 19.000 0.044 0.000 1.131 208 A HN 0.296 nan 8.150 nan 0.000 0.530 209 S N 1.165 116.913 115.700 0.080 0.000 2.688 209 S HA -0.065 4.405 4.470 0.000 0.000 0.324 209 S C 0.375 175.022 174.600 0.078 0.000 1.240 209 S CA 0.113 58.353 58.200 0.066 0.000 1.011 209 S CB -0.022 63.193 63.200 0.024 0.000 0.676 209 S HN 0.663 nan 8.310 nan 0.000 0.454 210 L N 2.781 124.006 121.223 0.003 0.000 2.375 210 L HA 0.702 5.042 4.340 0.000 0.000 0.271 210 L C -0.026 176.784 176.870 -0.100 0.000 1.107 210 L CA -0.260 54.500 54.840 -0.133 0.000 0.806 210 L CB 0.850 42.810 42.059 -0.164 0.000 1.146 210 L HN 0.737 nan 8.230 nan 0.000 0.447 211 I N 0.755 121.246 120.570 -0.130 0.000 2.722 211 I HA 0.482 4.652 4.170 0.000 0.000 0.295 211 I C -0.700 175.378 176.117 -0.065 0.000 1.161 211 I CA -0.849 60.401 61.300 -0.083 0.000 1.032 211 I CB 2.164 40.105 38.000 -0.097 0.000 1.244 211 I HN 0.393 nan 8.210 nan 0.000 0.421 212 N N 4.110 122.801 118.700 -0.015 0.000 2.520 212 N HA 0.288 5.028 4.740 0.000 0.000 0.273 212 N C -0.614 174.945 175.510 0.082 0.000 1.155 212 N CA -0.294 52.770 53.050 0.022 0.000 0.967 212 N CB 1.436 39.932 38.487 0.015 0.000 1.092 212 N HN 0.648 nan 8.380 nan 0.000 0.457 213 c N 1.667 120.334 118.600 0.112 0.000 2.443 213 c HA 0.468 5.038 4.570 0.000 0.000 0.369 213 c C 1.105 175.233 174.090 0.063 0.000 1.241 213 c CA -0.736 55.698 56.329 0.174 0.000 2.413 213 c CB 0.408 42.982 42.510 0.106 0.000 2.451 213 c HN 0.603 nan 8.230 nan 0.000 0.595 214 R N 0.778 121.237 120.500 -0.069 0.000 2.939 214 R HA 0.670 5.010 4.340 0.000 0.000 0.254 214 R C 0.758 176.912 176.300 -0.243 0.000 1.123 214 R CA 0.117 56.117 56.100 -0.166 0.000 1.020 214 R CB 0.391 30.524 30.300 -0.278 0.000 1.206 214 R HN 1.020 nan 8.270 nan 0.000 0.491 215 G N 1.650 110.346 108.800 -0.173 0.000 2.652 215 G HA2 -0.296 3.664 3.960 0.000 0.000 0.318 215 G HA3 -0.296 3.664 3.960 0.000 0.000 0.318 215 G C -1.524 173.273 174.900 -0.171 0.000 1.295 215 G CA 0.270 45.209 45.100 -0.268 0.000 0.999 215 G HN 0.580 nan 8.290 nan 0.000 0.548 216 P HA 0.239 nan 4.420 nan 0.000 0.256 216 P C 0.238 177.454 177.300 -0.139 0.000 1.384 216 P CA 0.344 63.386 63.100 -0.097 0.000 0.879 216 P CB -0.054 31.637 31.700 -0.015 0.000 1.403 217 M N 1.223 120.718 119.600 -0.175 0.000 2.103 217 M HA 0.257 4.737 4.480 0.000 0.000 0.350 217 M C -0.015 176.149 176.300 -0.227 0.000 1.100 217 M CA -0.147 55.062 55.300 -0.152 0.000 1.042 217 M CB 0.178 32.724 32.600 -0.090 0.000 1.368 217 M HN -0.096 nan 8.290 nan 0.000 0.404 218 N N -0.213 118.276 118.700 -0.353 0.000 2.241 218 N HA 0.099 4.839 4.740 0.000 0.000 0.238 218 N C -0.709 174.599 175.510 -0.335 0.000 1.244 218 N CA -0.564 52.078 53.050 -0.681 0.000 0.880 218 N CB 0.686 38.342 38.487 -1.386 0.000 1.179 218 N HN 0.384 nan 8.380 nan 0.000 0.513 219 Q N 0.501 120.221 119.800 -0.134 0.000 2.274 219 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 219 Q C -0.511 175.538 176.000 0.081 0.000 0.974 219 Q CA -0.572 55.246 55.803 0.025 0.000 0.876 219 Q CB 1.987 30.734 28.738 0.014 0.000 1.297 219 Q HN 0.212 nan 8.270 nan 0.000 0.446 220 c N 2.131 120.810 118.600 0.133 0.000 2.405 220 c HA 0.734 5.304 4.570 0.000 0.000 0.365 220 c C 0.307 174.492 174.090 0.157 0.000 1.233 220 c CA -0.627 55.787 56.329 0.140 0.000 2.230 220 c CB 0.026 42.627 42.510 0.151 0.000 2.443 220 c HN 0.767 nan 8.230 nan 0.000 0.556 221 L N 2.613 123.949 121.223 0.189 0.000 2.455 221 L HA 0.769 5.109 4.340 0.000 0.000 0.264 221 L C -0.950 176.025 176.870 0.176 0.000 0.968 221 L CA -0.198 54.755 54.840 0.189 0.000 0.827 221 L CB 1.538 43.742 42.059 0.242 0.000 1.317 221 L HN 0.546 nan 8.230 nan 0.000 0.407 222 V N 3.103 123.090 119.914 0.122 0.000 2.850 222 V HA 0.975 5.095 4.120 0.000 0.000 0.315 222 V C -0.025 176.115 176.094 0.077 0.000 1.064 222 V CA -0.213 62.145 62.300 0.097 0.000 0.979 222 V CB 1.530 33.393 31.823 0.067 0.000 1.039 222 V HN 0.902 nan 8.190 nan 0.000 0.452 223 A N 1.870 124.737 122.820 0.079 0.000 2.549 223 A HA 0.901 5.221 4.320 0.000 0.000 0.297 223 A C -0.624 176.988 177.584 0.047 0.000 1.061 223 A CA -0.544 51.542 52.037 0.080 0.000 0.690 223 A CB 2.147 21.243 19.000 0.159 0.000 1.287 223 A HN 0.779 nan 8.150 nan 0.000 0.402 224 T N 0.201 114.752 114.554 -0.005 0.000 2.956 224 T HA 0.721 5.071 4.350 0.000 0.000 0.312 224 T C -0.314 174.290 174.700 -0.160 0.000 1.151 224 T CA -0.129 61.934 62.100 -0.062 0.000 1.024 224 T CB 2.055 70.899 68.868 -0.040 0.000 1.140 224 T HN 1.674 nan 8.240 nan 0.000 0.473 225 G N 2.525 111.171 108.800 -0.256 0.000 2.704 225 G HA2 0.532 4.492 3.960 0.000 0.000 0.279 225 G HA3 0.532 4.492 3.960 0.000 0.000 0.279 225 G C -0.819 173.953 174.900 -0.213 0.000 1.510 225 G CA -0.549 44.275 45.100 -0.461 0.000 1.144 225 G HN 0.718 nan 8.290 nan 0.000 0.564 226 L N 2.139 123.346 121.223 -0.026 0.000 2.439 226 L HA 0.355 4.695 4.340 0.000 0.000 0.269 226 L C 0.296 177.267 176.870 0.167 0.000 1.179 226 L CA 0.514 55.389 54.840 0.057 0.000 0.828 226 L CB 1.741 43.823 42.059 0.038 0.000 1.106 226 L HN 0.696 nan 8.230 nan 0.000 0.467 227 D N 2.293 122.761 120.400 0.115 0.000 2.928 227 D HA 0.326 4.966 4.640 0.000 0.000 0.265 227 D C 0.212 176.513 176.300 0.001 0.000 1.542 227 D CA 0.983 55.024 54.000 0.068 0.000 1.133 227 D CB 0.548 41.385 40.800 0.062 0.000 1.057 227 D HN 0.409 nan 8.370 nan 0.000 0.331 233 S N 0.938 116.677 115.700 0.066 0.000 2.489 233 S HA 0.412 4.882 4.470 0.000 0.000 0.277 233 S C -1.155 173.493 174.600 0.081 0.000 1.230 233 S CA -0.289 57.942 58.200 0.052 0.000 1.053 233 S CB 0.413 63.623 63.200 0.017 0.000 0.955 233 S HN 0.250 nan 8.310 nan 0.000 0.488 234 Y N 3.633 123.865 120.300 -0.112 0.000 2.421 234 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 234 Y C -0.409 175.381 175.900 -0.183 0.000 0.996 234 Y CA -0.416 57.596 58.100 -0.146 0.000 1.046 234 Y CB 1.871 40.212 38.460 -0.199 0.000 1.226 234 Y HN 0.753 nan 8.280 nan 0.000 0.445 235 T N 3.222 117.587 114.554 -0.315 0.000 2.993 235 T HA 0.715 5.065 4.350 0.000 0.000 0.312 235 T C -2.050 172.599 174.700 -0.084 0.000 1.115 235 T CA -0.705 61.325 62.100 -0.117 0.000 1.027 235 T CB 1.176 70.004 68.868 -0.066 0.000 1.116 235 T HN 0.436 nan 8.240 nan 0.000 0.464 236 V N 3.973 123.952 119.914 0.107 0.000 2.604 236 V HA 0.779 4.899 4.120 0.000 0.000 0.305 236 V C -0.319 175.887 176.094 0.187 0.000 1.043 236 V CA -0.981 61.436 62.300 0.196 0.000 0.888 236 V CB 1.855 33.892 31.823 0.358 0.000 0.995 236 V HN 1.073 nan 8.190 nan 0.000 0.429 237 R N 3.041 123.682 120.500 0.234 0.000 2.621 237 R HA 0.932 5.272 4.340 0.000 0.000 0.284 237 R C -0.218 176.284 176.300 0.337 0.000 0.998 237 R CA -0.773 55.479 56.100 0.254 0.000 0.895 237 R CB 2.445 32.845 30.300 0.166 0.000 1.195 237 R HN 0.898 nan 8.270 nan 0.000 0.450 238 G N 0.629 109.667 108.800 0.396 0.000 2.494 238 G HA2 0.381 4.341 3.960 0.000 0.000 0.308 238 G HA3 0.381 4.341 3.960 0.000 0.000 0.308 238 G C -1.472 173.442 174.900 0.023 0.000 1.263 238 G CA -0.682 44.464 45.100 0.076 0.000 0.840 238 G HN 0.644 nan 8.290 nan 0.000 0.479 239 c N 0.657 119.054 118.600 -0.339 0.000 2.319 239 c HA 0.920 5.490 4.570 0.000 0.000 0.335 239 c C 0.783 174.877 174.090 0.005 0.000 1.274 239 c CA 0.230 56.479 56.329 -0.133 0.000 1.806 239 c CB -0.000 42.408 42.510 -0.170 0.000 2.329 239 c HN 1.095 nan 8.230 nan 0.000 0.524 240 A N 2.389 125.259 122.820 0.084 0.000 2.469 240 A HA 0.863 5.183 4.320 0.000 0.000 0.299 240 A C -0.104 177.496 177.584 0.027 0.000 1.098 240 A CA -0.361 51.748 52.037 0.120 0.000 0.737 240 A CB 0.787 19.955 19.000 0.279 0.000 1.312 240 A HN 0.778 nan 8.150 nan 0.000 0.414 241 T N 1.026 115.598 114.554 0.031 0.000 2.899 241 T HA 0.445 4.795 4.350 0.000 0.000 0.295 241 T C 1.528 176.249 174.700 0.035 0.000 1.033 241 T CA 0.176 62.276 62.100 0.000 0.000 1.084 241 T CB 1.345 70.213 68.868 -0.000 0.000 0.979 241 T HN 1.152 nan 8.240 nan 0.000 0.532 242 A N 1.657 124.465 122.820 -0.019 0.000 2.070 242 A HA -0.037 4.283 4.320 0.000 0.000 0.220 242 A C 2.212 179.802 177.584 0.010 0.000 1.159 242 A CA 1.365 53.392 52.037 -0.017 0.000 0.656 242 A CB -0.681 18.285 19.000 -0.057 0.000 0.800 242 A HN 0.849 nan 8.150 nan 0.000 0.453 243 S N -4.013 111.694 115.700 0.011 0.000 2.539 243 S HA 0.039 4.509 4.470 0.000 0.000 0.221 243 S C 0.914 175.486 174.600 -0.047 0.000 0.987 243 S CA -0.092 58.109 58.200 0.001 0.000 0.929 243 S CB -0.534 62.668 63.200 0.004 0.000 0.832 243 S HN 0.640 nan 8.310 nan 0.000 0.492 244 W N 1.003 122.154 121.300 -0.248 0.000 3.256 244 W HA 0.352 5.012 4.660 -0.000 0.000 0.269 244 W C 0.978 177.394 176.519 -0.172 0.000 1.310 244 W CA -0.440 56.665 57.345 -0.400 0.000 1.673 244 W CB -0.013 29.248 29.460 -0.332 0.000 1.115 244 W HN 0.344 nan 8.180 nan 0.000 0.686 245 c N 0.791 119.409 118.600 0.031 0.000 2.799 245 c HA 0.169 4.739 4.570 0.000 0.000 0.267 245 c C 0.558 174.613 174.090 -0.058 0.000 1.257 245 c CA 0.041 56.373 56.329 0.005 0.000 1.702 245 c CB -1.260 41.279 42.510 0.048 0.000 1.934 245 c HN 0.208 nan 8.230 nan 0.000 0.594 246 Q N -0.082 119.684 119.800 -0.056 0.000 2.495 246 Q HA 0.583 4.923 4.340 0.000 0.000 0.287 246 Q C 0.099 176.066 176.000 -0.055 0.000 1.078 246 Q CA 0.025 55.794 55.803 -0.056 0.000 0.793 246 Q CB 1.698 30.418 28.738 -0.031 0.000 1.459 246 Q HN 0.304 nan 8.270 nan 0.000 0.422 247 G N 0.871 109.615 108.800 -0.092 0.000 2.642 247 G HA2 -0.340 3.620 3.960 0.000 0.000 0.231 247 G HA3 -0.340 3.620 3.960 0.000 0.000 0.231 247 G C 0.463 175.232 174.900 -0.218 0.000 1.338 247 G CA 0.224 45.239 45.100 -0.142 0.000 0.883 247 G HN 0.686 nan 8.290 nan 0.000 0.570 248 S N -1.257 114.262 115.700 -0.302 0.000 2.349 248 S HA -0.103 4.367 4.470 0.000 0.000 0.216 248 S C 1.792 176.133 174.600 -0.433 0.000 1.033 248 S CA 2.052 60.058 58.200 -0.323 0.000 1.021 248 S CB -0.696 62.325 63.200 -0.298 0.000 0.968 248 S HN 1.085 nan 8.310 nan 0.000 0.426 249 H N -0.170 118.583 119.070 -0.527 0.000 1.453 249 H HA -0.270 4.286 4.556 0.000 0.000 0.090 249 H C 1.901 176.605 175.328 -1.040 0.000 1.207 249 H CA 2.632 58.140 56.048 -0.899 0.000 1.901 249 H CB -1.442 27.392 29.762 -1.547 0.000 2.257 249 H HN 0.337 nan 8.280 nan 0.000 0.961 250 V N 0.763 119.935 119.914 -1.236 0.000 2.282 250 V HA -0.296 3.824 4.120 0.000 0.000 0.249 250 V C 2.354 178.116 176.094 -0.553 0.000 1.057 250 V CA 2.781 64.476 62.300 -1.009 0.000 1.032 250 V CB -1.322 30.084 31.823 -0.695 0.000 0.645 250 V HN 0.696 nan 8.190 nan 0.000 0.447 251 A N 1.452 124.062 122.820 -0.351 0.000 1.863 251 A HA -0.311 4.009 4.320 0.000 0.000 0.218 251 A C 1.713 179.233 177.584 -0.105 0.000 1.233 251 A CA 2.310 54.267 52.037 -0.135 0.000 0.655 251 A CB -1.261 17.641 19.000 -0.163 0.000 0.839 251 A HN 0.890 nan 8.150 nan 0.000 0.454 252 D N -0.235 120.052 120.400 -0.189 0.000 2.856 252 D HA 0.112 4.752 4.640 0.000 0.000 0.242 252 D C 0.872 177.012 176.300 -0.267 0.000 1.226 252 D CA 0.706 54.624 54.000 -0.137 0.000 0.855 252 D CB 0.183 40.915 40.800 -0.112 0.000 1.065 252 D HN 0.266 nan 8.370 nan 0.000 0.462 253 S N -0.537 114.817 115.700 -0.576 0.000 2.470 253 S HA 0.099 4.569 4.470 0.000 0.000 0.225 253 S C 0.191 174.431 174.600 -0.601 0.000 1.006 253 S CA 0.265 57.997 58.200 -0.780 0.000 0.934 253 S CB -0.036 62.461 63.200 -1.172 0.000 0.778 253 S HN 0.396 nan 8.310 nan 0.000 0.517 254 F N -0.314 119.641 119.950 0.009 0.000 2.980 254 F HA 0.721 5.248 4.527 0.000 0.000 0.335 254 F C -2.773 173.018 175.800 -0.015 0.000 1.210 254 F CA -3.298 54.703 58.000 0.001 0.000 0.986 254 F CB -1.183 37.765 39.000 -0.086 0.000 1.469 254 F HN -0.336 nan 8.300 nan 0.000 0.519 255 P HA 0.097 nan 4.420 nan 0.000 0.269 255 P C -0.132 177.199 177.300 0.052 0.000 1.217 255 P CA -0.056 63.087 63.100 0.071 0.000 0.783 255 P CB 0.245 31.922 31.700 -0.039 0.000 0.898 256 T N 1.899 116.413 114.554 -0.065 0.000 2.937 256 T HA 0.074 4.424 4.350 0.000 0.000 0.316 256 T C -0.304 174.195 174.700 -0.334 0.000 1.079 256 T CA 0.437 62.487 62.100 -0.083 0.000 1.131 256 T CB -0.287 68.550 68.868 -0.051 0.000 1.000 256 T HN 0.297 nan 8.240 nan 0.000 0.549 257 H N 2.221 121.270 119.070 -0.036 0.000 2.990 257 H HA 0.375 4.931 4.556 0.000 0.000 0.336 257 H C -0.821 174.476 175.328 -0.053 0.000 1.306 257 H CA -0.733 55.271 56.048 -0.073 0.000 1.118 257 H CB 1.395 31.072 29.762 -0.142 0.000 1.856 257 H HN 0.484 nan 8.280 nan 0.000 0.538 258 L N 2.430 123.730 121.223 0.129 0.000 2.265 258 L HA 0.101 4.441 4.340 0.000 0.000 0.289 258 L C 0.408 177.305 176.870 0.045 0.000 1.033 258 L CA -0.888 54.023 54.840 0.118 0.000 0.814 258 L CB 0.707 42.827 42.059 0.102 0.000 1.203 258 L HN 0.699 nan 8.230 nan 0.000 0.423 259 N N 1.788 120.504 118.700 0.027 0.000 2.694 259 N HA -0.209 4.532 4.740 0.000 0.000 0.264 259 N C -0.296 175.186 175.510 -0.046 0.000 0.971 259 N CA 0.855 53.884 53.050 -0.035 0.000 0.859 259 N CB -1.777 36.744 38.487 0.056 0.000 0.952 259 N HN 0.405 nan 8.380 nan 0.000 0.575 260 V N -3.143 116.730 119.914 -0.069 0.000 2.811 260 V HA 0.627 4.747 4.120 0.000 0.000 0.302 260 V C 0.701 176.756 176.094 -0.065 0.000 1.063 260 V CA -0.321 61.938 62.300 -0.068 0.000 1.088 260 V CB 1.078 32.828 31.823 -0.122 0.000 0.982 260 V HN 0.623 nan 8.190 nan 0.000 0.485 261 S N 3.348 119.021 115.700 -0.045 0.000 2.715 261 S HA 0.920 5.390 4.470 0.000 0.000 0.307 261 S C -0.467 174.123 174.600 -0.017 0.000 1.119 261 S CA -0.193 57.987 58.200 -0.033 0.000 0.937 261 S CB 1.744 64.931 63.200 -0.022 0.000 1.150 261 S HN 2.212 nan 8.310 nan 0.000 0.521 262 V N -1.454 118.451 119.914 -0.015 0.000 2.577 262 V HA 0.818 4.938 4.120 0.000 0.000 0.303 262 V C -0.396 175.705 176.094 0.012 0.000 1.042 262 V CA -0.570 61.728 62.300 -0.002 0.000 0.872 262 V CB 1.094 32.898 31.823 -0.031 0.000 0.998 262 V HN 0.901 nan 8.190 nan 0.000 0.423 263 S N 3.561 119.280 115.700 0.032 0.000 2.433 263 S HA 0.594 5.064 4.470 0.000 0.000 0.310 263 S C -0.558 174.080 174.600 0.063 0.000 1.097 263 S CA -0.375 57.849 58.200 0.041 0.000 1.103 263 S CB 0.821 64.045 63.200 0.040 0.000 0.992 263 S HN 1.203 nan 8.310 nan 0.000 0.469 264 c N 7.290 125.927 118.600 0.062 0.000 2.316 264 c HA 0.736 5.306 4.570 0.000 0.000 0.324 264 c C 0.604 174.744 174.090 0.084 0.000 1.226 264 c CA -0.931 55.445 56.329 0.079 0.000 1.450 264 c CB -1.817 40.732 42.510 0.066 0.000 2.123 264 c HN 1.049 nan 8.230 nan 0.000 0.454 265 c N 4.934 123.599 118.600 0.107 0.000 2.380 265 c HA 0.701 5.272 4.570 0.000 0.000 0.393 265 c C -0.179 174.024 174.090 0.189 0.000 1.284 265 c CA -0.355 56.050 56.329 0.125 0.000 2.033 265 c CB 0.804 43.386 42.510 0.120 0.000 2.165 265 c HN 0.956 nan 8.230 nan 0.000 0.540 266 H N -0.441 118.668 119.070 0.066 0.000 2.600 266 H HA 0.574 5.130 4.556 0.000 0.000 0.357 266 H C -0.237 175.156 175.328 0.109 0.000 1.106 266 H CA 0.245 56.342 56.048 0.082 0.000 1.193 266 H CB 1.553 31.358 29.762 0.071 0.000 1.594 266 H HN 1.477 nan 8.280 nan 0.000 0.526 267 G N 2.672 111.430 108.800 -0.069 0.000 2.944 267 G HA2 -0.118 3.842 3.960 0.000 0.000 0.471 267 G HA3 -0.118 3.842 3.960 0.000 0.000 0.471 267 G C -0.824 174.118 174.900 0.071 0.000 1.388 267 G CA -0.363 44.697 45.100 -0.067 0.000 1.087 267 G HN 0.588 nan 8.290 nan 0.000 0.596 268 S N 0.500 116.249 115.700 0.081 0.000 2.546 268 S HA 0.469 4.939 4.470 0.000 0.000 0.290 268 S C 1.916 176.549 174.600 0.054 0.000 1.290 268 S CA 2.153 60.414 58.200 0.102 0.000 1.069 268 S CB 0.356 63.561 63.200 0.008 0.000 0.846 268 S HN 2.577 nan 8.310 nan 0.000 0.495 269 G N 2.989 111.814 108.800 0.042 0.000 2.184 269 G HA2 -0.400 3.560 3.960 0.000 0.000 0.264 269 G HA3 -0.400 3.560 3.960 0.000 0.000 0.264 269 G C 1.446 176.491 174.900 0.241 0.000 0.975 269 G CA 0.921 46.046 45.100 0.042 0.000 0.642 269 G HN 1.679 nan 8.290 nan 0.000 0.536 270 c N 1.072 119.772 118.600 0.167 0.000 2.391 270 c HA -0.099 4.471 4.570 0.000 0.000 0.276 270 c C 2.118 176.312 174.090 0.172 0.000 1.217 270 c CA 1.643 58.061 56.329 0.149 0.000 1.766 270 c CB -1.281 41.299 42.510 0.117 0.000 2.046 270 c HN 0.972 nan 8.230 nan 0.000 0.475 271 N N 2.073 120.905 118.700 0.219 0.000 2.683 271 N HA 0.079 4.819 4.740 0.000 0.000 0.256 271 N C -0.345 175.247 175.510 0.137 0.000 1.270 271 N CA 0.273 53.431 53.050 0.180 0.000 0.954 271 N CB -1.010 37.588 38.487 0.184 0.000 1.289 271 N HN 0.669 nan 8.380 nan 0.000 0.508 272 S N 1.014 116.736 115.700 0.037 0.000 2.537 272 S HA 0.097 4.567 4.470 0.000 0.000 0.286 272 S C -1.250 173.205 174.600 -0.242 0.000 1.299 272 S CA -0.798 57.182 58.200 -0.368 0.000 1.067 272 S CB 1.041 64.115 63.200 -0.210 0.000 0.864 272 S HN 0.276 nan 8.310 nan 0.000 0.494 273 P HA -0.035 nan 4.420 nan 0.000 0.219 273 P C 0.653 177.876 177.300 -0.127 0.000 1.150 273 P CA 1.082 64.079 63.100 -0.172 0.000 0.814 273 P CB -0.386 31.208 31.700 -0.177 0.000 0.787 274 T N 0.000 114.464 114.554 -0.150 0.000 3.816 274 T HA 0.000 4.350 4.350 0.000 0.000 0.228 274 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 274 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 274 T HN 0.000 nan 8.240 nan 0.000 0.658