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 2qwm_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILSGD K 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.894 3.960 -0.110 0.000 0.244 4 G C 0.000 174.896 174.900 -0.007 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 5 P HA 0.513 nan 4.420 nan 0.000 0.276 5 P C -0.087 177.214 177.300 0.002 0.000 1.253 5 P CA 0.053 63.150 63.100 -0.006 0.000 0.766 5 P CB 1.373 33.068 31.700 -0.009 0.000 0.845 6 A N 3.644 126.466 122.820 0.004 0.000 2.301 6 A HA 0.553 4.807 4.320 -0.110 0.000 0.298 6 A C 0.344 177.933 177.584 0.008 0.000 1.185 6 A CA -0.520 51.519 52.037 0.002 0.000 0.830 6 A CB 0.574 19.571 19.000 -0.006 0.000 1.112 6 A HN 0.506 nan 8.150 nan 0.000 0.508 7 V N 0.218 120.135 119.914 0.004 0.000 3.019 7 V HA 0.968 5.022 4.120 -0.110 0.000 0.317 7 V C 0.323 176.414 176.094 -0.006 0.000 1.094 7 V CA -0.241 62.062 62.300 0.005 0.000 1.000 7 V CB 1.551 33.380 31.823 0.010 0.000 1.060 7 V HN 1.236 nan 8.190 nan 0.000 0.443 8 G N 1.849 110.643 108.800 -0.009 0.000 2.372 8 G HA2 0.726 4.620 3.960 -0.110 0.000 0.323 8 G HA3 0.726 4.620 3.960 -0.110 0.000 0.323 8 G C -1.000 173.894 174.900 -0.010 0.000 1.152 8 G CA -0.712 44.379 45.100 -0.014 0.000 0.906 8 G HN 0.808 nan 8.290 nan 0.000 0.460 9 I N 1.978 122.541 120.570 -0.012 0.000 2.439 9 I HA 0.165 4.269 4.170 -0.110 0.000 0.285 9 I C -1.133 174.976 176.117 -0.013 0.000 1.021 9 I CA -0.827 60.468 61.300 -0.008 0.000 1.091 9 I CB 2.280 40.276 38.000 -0.007 0.000 1.242 9 I HN 0.361 nan 8.210 nan 0.000 0.439 10 D N 7.131 127.528 120.400 -0.004 0.000 2.352 10 D HA 0.142 4.716 4.640 -0.110 0.000 0.245 10 D C -0.671 175.629 176.300 0.000 0.000 1.224 10 D CA -0.281 53.715 54.000 -0.007 0.000 0.879 10 D CB 1.108 41.914 40.800 0.011 0.000 1.057 10 D HN 0.271 nan 8.370 nan 0.000 0.491 11 L N 5.106 126.319 121.223 -0.017 0.000 2.358 11 L HA 0.520 4.793 4.340 -0.110 0.000 0.274 11 L C 0.381 177.247 176.870 -0.007 0.000 1.136 11 L CA -0.260 54.576 54.840 -0.006 0.000 0.970 11 L CB 0.445 42.499 42.059 -0.009 0.000 1.314 11 L HN 0.373 nan 8.230 nan 0.000 0.427 12 G N 1.835 110.650 108.800 0.024 0.000 2.476 12 G HA2 0.329 4.223 3.960 -0.110 0.000 0.286 12 G HA3 0.329 4.223 3.960 -0.110 0.000 0.286 12 G C 0.619 175.551 174.900 0.055 0.000 1.177 12 G CA 0.043 45.167 45.100 0.040 0.000 0.870 12 G HN 0.550 nan 8.290 nan 0.000 0.528 13 T N 0.097 114.692 114.554 0.068 0.000 2.665 13 T HA -0.192 4.091 4.350 -0.110 0.000 0.268 13 T C 2.587 177.349 174.700 0.102 0.000 1.035 13 T CA 2.522 64.678 62.100 0.094 0.000 1.151 13 T CB -0.224 68.712 68.868 0.112 0.000 0.862 13 T HN 0.755 nan 8.240 nan 0.000 0.438 14 T N -2.510 112.117 114.554 0.122 0.000 2.999 14 T HA 0.260 4.544 4.350 -0.110 0.000 0.247 14 T C 0.054 174.698 174.700 -0.094 0.000 1.012 14 T CA -0.298 61.853 62.100 0.085 0.000 1.048 14 T CB 0.075 69.051 68.868 0.179 0.000 1.020 14 T HN 0.278 nan 8.240 nan 0.000 0.478 15 Y N 0.914 121.261 120.300 0.078 0.000 2.492 15 Y HA 0.706 5.178 4.550 -0.129 0.000 0.346 15 Y C -0.183 175.737 175.900 0.035 0.000 0.997 15 Y CA -0.977 57.156 58.100 0.055 0.000 1.025 15 Y CB 2.668 41.152 38.460 0.039 0.000 1.263 15 Y HN 0.046 nan 8.280 nan 0.000 0.454 16 S N 1.056 116.860 115.700 0.173 0.000 2.621 16 S HA 0.735 5.139 4.470 -0.110 0.000 0.302 16 S C -1.414 173.242 174.600 0.094 0.000 1.093 16 S CA -0.636 57.623 58.200 0.098 0.000 1.017 16 S CB 1.865 65.093 63.200 0.046 0.000 1.077 16 S HN 0.721 nan 8.310 nan 0.000 0.517 17 C N 2.014 121.347 119.300 0.055 0.000 2.891 17 C HA 0.756 5.149 4.460 -0.110 0.000 0.342 17 C C -1.060 173.939 174.990 0.016 0.000 1.126 17 C CA -0.332 58.708 59.018 0.037 0.000 1.322 17 C CB 0.506 28.270 27.740 0.040 0.000 1.763 17 C HN 0.729 nan 8.230 nan 0.000 0.491 18 V N 5.635 125.551 119.914 0.002 0.000 2.540 18 V HA 0.955 5.009 4.120 -0.110 0.000 0.302 18 V C 0.215 176.293 176.094 -0.026 0.000 1.035 18 V CA 0.783 63.078 62.300 -0.007 0.000 0.873 18 V CB 1.664 33.485 31.823 -0.003 0.000 0.992 18 V HN 1.275 nan 8.190 nan 0.000 0.428 19 G N 3.696 112.481 108.800 -0.025 0.000 2.533 19 G HA2 0.680 4.574 3.960 -0.110 0.000 0.304 19 G HA3 0.680 4.574 3.960 -0.110 0.000 0.304 19 G C -1.670 173.211 174.900 -0.031 0.000 1.263 19 G CA -0.593 44.477 45.100 -0.050 0.000 0.964 19 G HN 1.128 nan 8.290 nan 0.000 0.479 20 V N 1.359 121.251 119.914 -0.036 0.000 2.638 20 V HA 0.679 4.732 4.120 -0.110 0.000 0.306 20 V C -1.512 174.574 176.094 -0.015 0.000 1.052 20 V CA -1.084 61.218 62.300 0.004 0.000 0.885 20 V CB 1.495 33.346 31.823 0.046 0.000 0.999 20 V HN 0.679 nan 8.190 nan 0.000 0.424 21 F N 7.498 127.370 119.950 -0.130 0.000 2.421 21 F HA 0.626 5.085 4.527 -0.112 0.000 0.358 21 F C 0.218 175.933 175.800 -0.142 0.000 1.115 21 F CA 0.209 58.120 58.000 -0.148 0.000 1.160 21 F CB 0.651 39.568 39.000 -0.139 0.000 1.123 21 F HN 0.673 nan 8.300 nan 0.000 0.508 22 Q N 3.672 123.153 119.800 -0.532 0.000 2.340 22 Q HA 0.335 4.609 4.340 -0.110 0.000 0.276 22 Q C -0.933 174.698 176.000 -0.614 0.000 1.048 22 Q CA -1.174 54.289 55.803 -0.566 0.000 0.832 22 Q CB 1.538 29.964 28.738 -0.519 0.000 1.373 22 Q HN 0.827 nan 8.270 nan 0.000 0.409 23 H N 0.909 119.824 119.070 -0.259 0.000 2.692 23 H HA -0.187 4.303 4.556 -0.110 0.000 0.316 23 H C 0.997 176.153 175.328 -0.287 0.000 1.176 23 H CA 1.232 57.163 56.048 -0.195 0.000 1.142 23 H CB -1.733 27.953 29.762 -0.127 0.000 1.475 23 H HN 1.331 nan 8.280 nan 0.000 0.423 24 G N -0.434 108.110 108.800 -0.427 0.000 2.179 24 G HA2 -0.358 3.536 3.960 -0.110 0.000 0.260 24 G HA3 -0.358 3.536 3.960 -0.110 0.000 0.260 24 G C 0.247 174.868 174.900 -0.465 0.000 0.977 24 G CA 0.655 45.561 45.100 -0.322 0.000 0.641 24 G HN 0.915 nan 8.290 nan 0.000 0.533 25 K N -0.997 118.967 120.400 -0.727 0.000 2.512 25 K HA 0.769 5.023 4.320 -0.110 0.000 0.263 25 K C -0.815 175.454 176.600 -0.552 0.000 0.966 25 K CA -1.094 54.922 56.287 -0.450 0.000 0.851 25 K CB 2.360 34.750 32.500 -0.183 0.000 1.395 25 K HN 0.187 nan 8.250 nan 0.000 0.440 26 V N 2.060 121.743 119.914 -0.385 0.000 2.461 26 V HA 0.174 4.227 4.120 -0.110 0.000 0.275 26 V C -0.407 175.524 176.094 -0.271 0.000 1.047 26 V CA -0.361 61.687 62.300 -0.420 0.000 0.955 26 V CB 0.950 32.194 31.823 -0.965 0.000 0.988 26 V HN 0.733 nan 8.190 nan 0.000 0.471 27 E N 5.178 125.265 120.200 -0.188 0.000 2.129 27 E HA 0.423 4.707 4.350 -0.110 0.000 0.268 27 E C -1.000 175.507 176.600 -0.155 0.000 0.900 27 E CA -0.764 55.553 56.400 -0.138 0.000 0.755 27 E CB 1.938 31.589 29.700 -0.082 0.000 1.117 27 E HN 0.394 nan 8.360 nan 0.000 0.410 28 I N 4.062 124.552 120.570 -0.134 0.000 2.416 28 I HA 0.204 4.308 4.170 -0.110 0.000 0.288 28 I C 0.391 176.393 176.117 -0.191 0.000 1.051 28 I CA -0.375 60.857 61.300 -0.113 0.000 1.375 28 I CB 0.306 38.280 38.000 -0.043 0.000 1.407 28 I HN 0.486 nan 8.210 nan 0.000 0.516 29 I N 5.521 125.975 120.570 -0.194 0.000 2.315 29 I HA 0.320 4.424 4.170 -0.110 0.000 0.291 29 I C 0.742 176.753 176.117 -0.177 0.000 1.006 29 I CA -0.490 60.633 61.300 -0.295 0.000 1.265 29 I CB 1.346 39.206 38.000 -0.233 0.000 1.387 29 I HN 0.622 nan 8.210 nan 0.000 0.475 30 A N 5.847 128.553 122.820 -0.189 0.000 2.425 30 A HA 0.291 4.545 4.320 -0.110 0.000 0.249 30 A C 0.218 177.770 177.584 -0.053 0.000 1.084 30 A CA -0.509 51.471 52.037 -0.095 0.000 0.781 30 A CB 0.128 19.079 19.000 -0.082 0.000 1.019 30 A HN 0.849 nan 8.150 nan 0.000 0.490 31 N N 1.099 119.784 118.700 -0.024 0.000 2.374 31 N HA 0.047 4.720 4.740 -0.110 0.000 0.284 31 N C 0.185 175.695 175.510 -0.001 0.000 1.280 31 N CA 0.022 53.069 53.050 -0.006 0.000 0.963 31 N CB 0.029 38.517 38.487 0.001 0.000 1.141 31 N HN 0.483 nan 8.380 nan 0.000 0.565 32 D N -0.856 119.545 120.400 0.003 0.000 2.158 32 D HA -0.178 4.396 4.640 -0.110 0.000 0.197 32 D C 1.024 177.325 176.300 0.001 0.000 0.995 32 D CA 1.668 55.671 54.000 0.004 0.000 0.846 32 D CB -0.146 40.654 40.800 -0.000 0.000 0.941 32 D HN 0.631 nan 8.370 nan 0.000 0.456 33 Q N -1.176 118.623 119.800 -0.002 0.000 2.320 33 Q HA 0.311 4.585 4.340 -0.110 0.000 0.201 33 Q C 1.045 177.042 176.000 -0.005 0.000 0.910 33 Q CA 0.405 56.206 55.803 -0.004 0.000 0.946 33 Q CB 0.853 29.587 28.738 -0.005 0.000 1.062 33 Q HN 0.287 nan 8.270 nan 0.000 0.503 34 G N 0.891 109.687 108.800 -0.007 0.000 2.143 34 G HA2 -0.230 3.664 3.960 -0.110 0.000 0.249 34 G HA3 -0.230 3.664 3.960 -0.110 0.000 0.249 34 G C -0.298 174.590 174.900 -0.019 0.000 0.981 34 G CA -0.242 44.850 45.100 -0.014 0.000 0.665 34 G HN 0.267 nan 8.290 nan 0.000 0.528 35 N N -0.011 118.682 118.700 -0.012 0.000 2.444 35 N HA 0.406 5.080 4.740 -0.110 0.000 0.271 35 N C 1.323 176.825 175.510 -0.013 0.000 1.069 35 N CA -0.306 52.739 53.050 -0.008 0.000 0.965 35 N CB 0.978 39.473 38.487 0.014 0.000 1.092 35 N HN 0.355 nan 8.380 nan 0.000 0.476 36 R N -0.275 120.211 120.500 -0.025 0.000 2.299 36 R HA 0.021 4.295 4.340 -0.110 0.000 0.197 36 R C 0.518 176.813 176.300 -0.007 0.000 0.971 36 R CA 0.551 56.633 56.100 -0.031 0.000 1.030 36 R CB 0.118 30.393 30.300 -0.041 0.000 0.932 36 R HN 0.619 nan 8.270 nan 0.000 0.477 37 T N -2.904 111.659 114.554 0.014 0.000 2.924 37 T HA 0.490 4.774 4.350 -0.110 0.000 0.291 37 T C -0.227 174.581 174.700 0.181 0.000 1.045 37 T CA -0.743 61.408 62.100 0.086 0.000 1.015 37 T CB 2.647 71.538 68.868 0.039 0.000 1.103 37 T HN -0.252 nan 8.240 nan 0.000 0.496 38 T N 3.494 118.185 114.554 0.229 0.000 2.879 38 T HA 0.555 4.839 4.350 -0.110 0.000 0.290 38 T C -2.842 171.901 174.700 0.071 0.000 0.993 38 T CA -1.127 61.059 62.100 0.144 0.000 0.975 38 T CB 1.611 70.511 68.868 0.053 0.000 0.981 38 T HN 0.451 nan 8.240 nan 0.000 0.439 39 P HA 0.148 nan 4.420 nan 0.000 0.266 39 P C -0.258 176.983 177.300 -0.098 0.000 1.195 39 P CA -0.211 62.624 63.100 -0.440 0.000 0.768 39 P CB 0.345 31.755 31.700 -0.483 0.000 0.838 40 S N 2.120 117.797 115.700 -0.038 0.000 4.069 40 S HA 0.182 4.586 4.470 -0.110 0.000 0.192 40 S C -0.461 174.167 174.600 0.047 0.000 1.441 40 S CA 0.153 58.362 58.200 0.015 0.000 0.994 40 S CB -1.290 61.907 63.200 -0.005 0.000 1.456 40 S HN 0.318 nan 8.310 nan 0.000 0.458 41 Y N 0.119 120.341 120.300 -0.130 0.000 2.446 41 Y HA 0.599 5.080 4.550 -0.115 0.000 0.345 41 Y C -0.071 175.727 175.900 -0.170 0.000 0.984 41 Y CA -1.016 57.018 58.100 -0.110 0.000 1.058 41 Y CB 1.594 39.986 38.460 -0.113 0.000 1.220 41 Y HN 0.033 nan 8.280 nan 0.000 0.455 42 V N 2.470 122.311 119.914 -0.121 0.000 2.709 42 V HA 0.897 4.950 4.120 -0.110 0.000 0.308 42 V C -0.772 175.110 176.094 -0.355 0.000 1.062 42 V CA -0.946 61.168 62.300 -0.310 0.000 0.901 42 V CB 1.663 33.225 31.823 -0.436 0.000 1.003 42 V HN 0.849 nan 8.190 nan 0.000 0.425 43 A N 3.755 126.286 122.820 -0.482 0.000 2.401 43 A HA 0.970 5.224 4.320 -0.110 0.000 0.310 43 A C -1.481 175.728 177.584 -0.626 0.000 1.075 43 A CA -0.413 51.419 52.037 -0.341 0.000 0.746 43 A CB 1.319 20.259 19.000 -0.099 0.000 1.277 43 A HN 0.625 nan 8.150 nan 0.000 0.425 44 F N 1.055 120.961 119.950 -0.074 0.000 2.493 44 F HA 0.610 5.069 4.527 -0.113 0.000 0.329 44 F C 0.936 176.806 175.800 0.117 0.000 1.126 44 F CA -0.109 57.860 58.000 -0.052 0.000 0.937 44 F CB 2.646 41.576 39.000 -0.118 0.000 1.146 44 F HN 0.726 nan 8.300 nan 0.000 0.442 45 T N -2.515 112.241 114.554 0.336 0.000 2.807 45 T HA 0.295 4.579 4.350 -0.110 0.000 0.277 45 T C 0.595 175.447 174.700 0.254 0.000 1.006 45 T CA -0.771 61.472 62.100 0.239 0.000 1.006 45 T CB 1.430 70.382 68.868 0.140 0.000 1.274 45 T HN 0.412 nan 8.240 nan 0.000 0.569 46 D N 0.663 121.151 120.400 0.147 0.000 2.263 46 D HA -0.038 4.535 4.640 -0.110 0.000 0.208 46 D C 1.897 178.232 176.300 0.059 0.000 0.971 46 D CA 2.037 56.091 54.000 0.089 0.000 0.867 46 D CB -0.117 40.718 40.800 0.058 0.000 0.929 46 D HN 0.832 nan 8.370 nan 0.000 0.492 47 T N -3.098 111.509 114.554 0.089 0.000 2.964 47 T HA 0.103 4.387 4.350 -0.110 0.000 0.250 47 T C 0.658 175.424 174.700 0.109 0.000 0.982 47 T CA -0.344 61.794 62.100 0.063 0.000 0.959 47 T CB 1.028 69.924 68.868 0.048 0.000 1.141 47 T HN 0.304 nan 8.240 nan 0.000 0.494 48 E N 0.162 120.481 120.200 0.198 0.000 2.454 48 E HA 0.511 4.794 4.350 -0.110 0.000 0.279 48 E C -1.515 175.241 176.600 0.260 0.000 1.029 48 E CA -1.272 55.261 56.400 0.221 0.000 0.831 48 E CB 1.739 31.494 29.700 0.092 0.000 1.405 48 E HN 0.112 nan 8.360 nan 0.000 0.463 49 R N 1.507 122.059 120.500 0.086 0.000 2.343 49 R HA 0.471 4.745 4.340 -0.110 0.000 0.320 49 R C -1.080 175.077 176.300 -0.238 0.000 0.956 49 R CA -0.529 55.416 56.100 -0.258 0.000 0.836 49 R CB 0.816 30.908 30.300 -0.346 0.000 1.151 49 R HN 0.512 nan 8.270 nan 0.000 0.450 50 L N 5.908 126.947 121.223 -0.306 0.000 2.325 50 L HA 0.604 4.878 4.340 -0.110 0.000 0.278 50 L C -0.385 176.339 176.870 -0.243 0.000 1.023 50 L CA -0.872 53.846 54.840 -0.203 0.000 0.811 50 L CB 1.852 43.832 42.059 -0.132 0.000 1.249 50 L HN 0.539 nan 8.230 nan 0.000 0.431 51 I N 1.244 121.716 120.570 -0.162 0.000 2.619 51 I HA 0.710 4.814 4.170 -0.110 0.000 0.292 51 I C 0.592 176.659 176.117 -0.084 0.000 1.100 51 I CA -0.377 60.839 61.300 -0.141 0.000 1.043 51 I CB 1.919 39.833 38.000 -0.142 0.000 1.239 51 I HN 0.817 nan 8.210 nan 0.000 0.420 52 G N 4.426 113.192 108.800 -0.057 0.000 2.498 52 G HA2 -0.244 3.649 3.960 -0.110 0.000 0.251 52 G HA3 -0.244 3.649 3.960 -0.110 0.000 0.251 52 G C 0.409 175.259 174.900 -0.084 0.000 1.170 52 G CA 0.324 45.393 45.100 -0.051 0.000 0.944 52 G HN 0.573 nan 8.290 nan 0.000 0.567 53 D N 0.717 121.072 120.400 -0.075 0.000 2.116 53 D HA -0.092 4.482 4.640 -0.110 0.000 0.193 53 D C 2.854 179.096 176.300 -0.096 0.000 0.998 53 D CA 2.574 56.520 54.000 -0.090 0.000 0.836 53 D CB -0.767 40.005 40.800 -0.046 0.000 0.951 53 D HN 0.885 nan 8.370 nan 0.000 0.449 54 A N 1.230 124.008 122.820 -0.070 0.000 1.917 54 A HA -0.137 4.117 4.320 -0.110 0.000 0.219 54 A C 2.357 179.900 177.584 -0.068 0.000 1.182 54 A CA 2.601 54.601 52.037 -0.061 0.000 0.633 54 A CB -0.689 18.280 19.000 -0.052 0.000 0.819 54 A HN 0.278 nan 8.150 nan 0.000 0.448 55 A N -0.500 122.276 122.820 -0.074 0.000 1.855 55 A HA -0.136 4.118 4.320 -0.110 0.000 0.215 55 A C 2.147 179.701 177.584 -0.051 0.000 1.191 55 A CA 1.929 53.941 52.037 -0.042 0.000 0.613 55 A CB -0.475 18.517 19.000 -0.013 0.000 0.829 55 A HN 0.529 nan 8.150 nan 0.000 0.442 56 K N -0.385 119.878 120.400 -0.227 0.000 2.097 56 K HA -0.179 4.075 4.320 -0.110 0.000 0.206 56 K C 1.463 177.907 176.600 -0.259 0.000 1.049 56 K CA 1.540 57.517 56.287 -0.517 0.000 0.933 56 K CB -0.184 31.811 32.500 -0.842 0.000 0.717 56 K HN 0.402 nan 8.250 nan 0.000 0.442 57 N N 1.150 119.754 118.700 -0.161 0.000 2.364 57 N HA -0.160 4.514 4.740 -0.110 0.000 0.183 57 N C 0.946 176.423 175.510 -0.054 0.000 1.022 57 N CA 1.133 54.125 53.050 -0.096 0.000 0.883 57 N CB 0.032 38.478 38.487 -0.069 0.000 0.965 57 N HN 0.450 nan 8.380 nan 0.000 0.438 58 Q N -0.893 118.886 119.800 -0.035 0.000 2.172 58 Q HA 0.282 4.555 4.340 -0.110 0.000 0.217 58 Q C 1.197 177.218 176.000 0.035 0.000 0.832 58 Q CA -0.094 55.710 55.803 0.002 0.000 1.010 58 Q CB -0.146 28.598 28.738 0.010 0.000 1.133 58 Q HN -0.026 nan 8.270 nan 0.000 0.489 59 V N 0.591 120.526 119.914 0.035 0.000 2.343 59 V HA -0.232 3.822 4.120 -0.110 0.000 0.247 59 V C 2.070 178.224 176.094 0.099 0.000 1.051 59 V CA 2.283 64.645 62.300 0.102 0.000 1.036 59 V CB -0.572 31.330 31.823 0.131 0.000 0.654 59 V HN 0.581 nan 8.190 nan 0.000 0.451 60 A N 0.363 123.219 122.820 0.060 0.000 2.015 60 A HA -0.183 4.070 4.320 -0.110 0.000 0.219 60 A C 2.134 179.755 177.584 0.062 0.000 1.163 60 A CA 2.113 54.185 52.037 0.059 0.000 0.646 60 A CB -0.516 18.505 19.000 0.034 0.000 0.806 60 A HN 0.827 nan 8.150 nan 0.000 0.448 61 M N -3.000 116.634 119.600 0.056 0.000 2.509 61 M HA 0.296 4.710 4.480 -0.110 0.000 0.250 61 M C 0.466 176.809 176.300 0.072 0.000 1.132 61 M CA 1.331 56.663 55.300 0.055 0.000 1.080 61 M CB 0.151 32.776 32.600 0.041 0.000 1.408 61 M HN 0.161 nan 8.290 nan 0.000 0.484 62 N N 0.618 119.373 118.700 0.092 0.000 2.636 62 N HA 0.282 4.956 4.740 -0.110 0.000 0.287 62 N C -2.342 173.259 175.510 0.151 0.000 1.817 62 N CA -1.399 51.719 53.050 0.113 0.000 0.842 62 N CB 0.682 39.232 38.487 0.106 0.000 1.353 62 N HN 0.010 nan 8.380 nan 0.000 0.500 63 P HA -0.061 nan 4.420 nan 0.000 0.220 63 P C 1.113 178.563 177.300 0.250 0.000 1.152 63 P CA 1.201 64.427 63.100 0.211 0.000 0.812 63 P CB -0.010 31.799 31.700 0.182 0.000 0.792 64 T N -4.102 110.574 114.554 0.203 0.000 3.055 64 T HA 0.043 4.327 4.350 -0.110 0.000 0.265 64 T C 1.287 176.130 174.700 0.238 0.000 1.111 64 T CA 0.679 62.908 62.100 0.215 0.000 1.118 64 T CB -0.758 68.203 68.868 0.154 0.000 0.909 64 T HN -0.004 nan 8.240 nan 0.000 0.501 65 N N 0.968 119.801 118.700 0.222 0.000 2.234 65 N HA 0.136 4.810 4.740 -0.110 0.000 0.227 65 N C -0.661 174.994 175.510 0.243 0.000 1.151 65 N CA 0.008 53.200 53.050 0.237 0.000 0.865 65 N CB 1.153 39.784 38.487 0.240 0.000 1.066 65 N HN 0.344 nan 8.380 nan 0.000 0.515 66 T N 1.185 115.873 114.554 0.224 0.000 2.756 66 T HA 0.399 4.683 4.350 -0.110 0.000 0.290 66 T C 0.195 174.963 174.700 0.114 0.000 0.985 66 T CA -0.362 61.851 62.100 0.189 0.000 0.955 66 T CB 2.078 71.109 68.868 0.272 0.000 0.930 66 T HN -0.259 nan 8.240 nan 0.000 0.451 67 V N 5.609 125.424 119.914 -0.165 0.000 2.483 67 V HA 0.802 4.855 4.120 -0.110 0.000 0.295 67 V C -0.361 175.390 176.094 -0.571 0.000 1.035 67 V CA -0.801 61.082 62.300 -0.695 0.000 0.896 67 V CB 0.647 32.026 31.823 -0.740 0.000 0.986 67 V HN 0.887 nan 8.190 nan 0.000 0.447 68 F N 0.049 119.513 119.950 -0.810 0.000 2.754 68 F HA 0.730 5.183 4.527 -0.123 0.000 0.320 68 F C 0.052 175.556 175.800 -0.493 0.000 1.156 68 F CA -1.223 56.327 58.000 -0.750 0.000 0.950 68 F CB 0.999 39.294 39.000 -1.176 0.000 1.388 68 F HN 0.403 nan 8.300 nan 0.000 0.485 69 D N -0.189 120.128 120.400 -0.138 0.000 2.911 69 D HA -0.199 4.375 4.640 -0.110 0.000 0.227 69 D C 1.291 177.454 176.300 -0.228 0.000 1.164 69 D CA 0.993 54.941 54.000 -0.087 0.000 0.782 69 D CB -1.163 39.639 40.800 0.002 0.000 1.094 69 D HN 0.920 nan 8.370 nan 0.000 0.425 70 A N 0.085 122.754 122.820 -0.252 0.000 1.972 70 A HA -0.216 4.038 4.320 -0.110 0.000 0.219 70 A C 2.063 179.628 177.584 -0.031 0.000 1.169 70 A CA 2.025 53.945 52.037 -0.196 0.000 0.635 70 A CB -0.243 18.651 19.000 -0.177 0.000 0.810 70 A HN 0.329 nan 8.150 nan 0.000 0.446 71 K N -0.275 120.149 120.400 0.040 0.000 2.209 71 K HA -0.104 4.150 4.320 -0.110 0.000 0.204 71 K C 2.010 178.746 176.600 0.226 0.000 1.048 71 K CA 1.101 57.484 56.287 0.161 0.000 0.940 71 K CB -0.115 32.484 32.500 0.166 0.000 0.729 71 K HN 0.483 nan 8.250 nan 0.000 0.451 72 R N -0.141 120.480 120.500 0.203 0.000 2.189 72 R HA -0.007 4.267 4.340 -0.110 0.000 0.218 72 R C 1.836 178.281 176.300 0.242 0.000 1.074 72 R CA 0.709 56.974 56.100 0.275 0.000 0.991 72 R CB 0.061 30.618 30.300 0.429 0.000 0.883 72 R HN 0.223 nan 8.270 nan 0.000 0.457 73 L N 0.013 121.335 121.223 0.165 0.000 2.470 73 L HA 0.202 4.476 4.340 -0.110 0.000 0.219 73 L C 1.075 177.987 176.870 0.070 0.000 1.071 73 L CA -0.295 54.627 54.840 0.137 0.000 0.850 73 L CB 0.257 42.378 42.059 0.102 0.000 1.040 73 L HN 0.091 nan 8.230 nan 0.000 0.475 74 I N 1.092 121.690 120.570 0.046 0.000 2.752 74 I HA -0.017 4.087 4.170 -0.110 0.000 0.289 74 I C 1.364 177.434 176.117 -0.078 0.000 1.197 74 I CA 1.171 62.479 61.300 0.013 0.000 1.432 74 I CB 0.560 38.594 38.000 0.057 0.000 1.359 74 I HN 0.411 nan 8.210 nan 0.000 0.571 75 G N 5.854 114.621 108.800 -0.056 0.000 2.168 75 G HA2 -0.286 3.608 3.960 -0.110 0.000 0.263 75 G HA3 -0.286 3.608 3.960 -0.110 0.000 0.263 75 G C 0.427 175.283 174.900 -0.072 0.000 0.977 75 G CA 0.118 45.162 45.100 -0.093 0.000 0.659 75 G HN 0.642 nan 8.290 nan 0.000 0.533 76 R N -0.605 119.880 120.500 -0.025 0.000 2.782 76 R HA 0.714 4.988 4.340 -0.110 0.000 0.258 76 R C 0.407 176.739 176.300 0.054 0.000 1.055 76 R CA -0.894 55.209 56.100 0.005 0.000 1.065 76 R CB 1.027 31.339 30.300 0.020 0.000 1.172 76 R HN 0.207 nan 8.270 nan 0.000 0.510 77 R N 0.354 120.890 120.500 0.059 0.000 2.598 77 R HA 0.162 4.436 4.340 -0.110 0.000 0.279 77 R C 0.805 177.187 176.300 0.137 0.000 0.984 77 R CA -0.436 55.726 56.100 0.104 0.000 0.999 77 R CB 0.754 31.101 30.300 0.079 0.000 1.114 77 R HN 0.555 nan 8.270 nan 0.000 0.493 78 F N 1.661 121.641 119.950 0.050 0.000 2.126 78 F HA -0.235 4.227 4.527 -0.109 0.000 0.299 78 F C 1.211 177.034 175.800 0.038 0.000 1.096 78 F CA 1.817 59.849 58.000 0.053 0.000 1.255 78 F CB 0.277 39.305 39.000 0.047 0.000 0.997 78 F HN 0.528 nan 8.300 nan 0.000 0.479 79 D N 0.231 120.687 120.400 0.093 0.000 2.363 79 D HA -0.079 4.495 4.640 -0.110 0.000 0.226 79 D C 0.180 176.448 176.300 -0.054 0.000 1.020 79 D CA 0.378 54.377 54.000 -0.002 0.000 0.892 79 D CB -0.732 40.123 40.800 0.092 0.000 0.900 79 D HN 0.301 nan 8.370 nan 0.000 0.531 80 D N 0.419 120.789 120.400 -0.051 0.000 2.493 80 D HA 0.017 4.591 4.640 -0.110 0.000 0.240 80 D C 1.248 177.501 176.300 -0.078 0.000 1.142 80 D CA -0.007 53.967 54.000 -0.043 0.000 0.872 80 D CB 1.286 42.074 40.800 -0.019 0.000 1.173 80 D HN 0.008 nan 8.370 nan 0.000 0.467 81 A N 3.725 126.510 122.820 -0.058 0.000 1.908 81 A HA -0.170 4.083 4.320 -0.110 0.000 0.218 81 A C 2.379 179.917 177.584 -0.076 0.000 1.181 81 A CA 1.522 53.517 52.037 -0.070 0.000 0.627 81 A CB -0.538 18.431 19.000 -0.051 0.000 0.818 81 A HN 0.538 nan 8.150 nan 0.000 0.445 82 V N -0.460 119.427 119.914 -0.044 0.000 2.287 82 V HA -0.255 3.799 4.120 -0.110 0.000 0.248 82 V C 2.568 178.638 176.094 -0.040 0.000 1.053 82 V CA 2.092 64.383 62.300 -0.015 0.000 1.027 82 V CB -0.905 30.941 31.823 0.038 0.000 0.646 82 V HN 0.385 nan 8.190 nan 0.000 0.447 83 V N -0.545 119.340 119.914 -0.048 0.000 2.295 83 V HA -0.250 3.803 4.120 -0.110 0.000 0.246 83 V C 2.611 178.588 176.094 -0.196 0.000 1.049 83 V CA 1.787 64.051 62.300 -0.060 0.000 1.024 83 V CB -0.708 31.076 31.823 -0.066 0.000 0.648 83 V HN 0.508 nan 8.190 nan 0.000 0.447 84 Q N -0.412 119.239 119.800 -0.249 0.000 2.135 84 Q HA -0.176 4.098 4.340 -0.110 0.000 0.204 84 Q C 2.558 178.403 176.000 -0.258 0.000 0.981 84 Q CA 2.034 57.667 55.803 -0.283 0.000 0.856 84 Q CB -0.680 27.912 28.738 -0.243 0.000 0.902 84 Q HN 0.632 nan 8.270 nan 0.000 0.425 85 S N 0.595 116.162 115.700 -0.221 0.000 2.357 85 S HA -0.118 4.286 4.470 -0.110 0.000 0.221 85 S C 1.335 175.747 174.600 -0.315 0.000 1.031 85 S CA 1.042 59.108 58.200 -0.225 0.000 0.982 85 S CB 0.012 63.121 63.200 -0.151 0.000 0.853 85 S HN 0.221 nan 8.310 nan 0.000 0.458 86 D N 1.157 121.339 120.400 -0.363 0.000 2.144 86 D HA -0.057 4.517 4.640 -0.110 0.000 0.199 86 D C 1.923 177.473 176.300 -1.251 0.000 0.984 86 D CA 1.022 54.597 54.000 -0.709 0.000 0.834 86 D CB -0.357 39.970 40.800 -0.789 0.000 0.955 86 D HN 0.444 nan 8.370 nan 0.000 0.465 87 M N 0.315 119.409 119.600 -0.844 0.000 2.202 87 M HA -0.164 4.249 4.480 -0.110 0.000 0.262 87 M C 1.801 177.825 176.300 -0.461 0.000 1.063 87 M CA 1.298 56.298 55.300 -0.500 0.000 1.097 87 M CB -0.103 32.382 32.600 -0.192 0.000 1.382 87 M HN -0.080 nan 8.290 nan 0.000 0.413 88 K N -0.792 119.273 120.400 -0.560 0.000 2.442 88 K HA -0.131 4.122 4.320 -0.110 0.000 0.198 88 K C 1.117 177.322 176.600 -0.658 0.000 1.044 88 K CA 0.703 56.639 56.287 -0.585 0.000 0.948 88 K CB -0.133 31.954 32.500 -0.688 0.000 0.762 88 K HN 0.544 nan 8.250 nan 0.000 0.472 89 H N -1.809 117.033 119.070 -0.381 0.000 2.874 89 H HA 0.079 4.569 4.556 -0.111 0.000 0.264 89 H C 0.079 175.302 175.328 -0.174 0.000 1.007 89 H CA -0.099 55.784 56.048 -0.275 0.000 1.207 89 H CB 0.354 29.942 29.762 -0.289 0.000 1.487 89 H HN 0.073 nan 8.280 nan 0.000 0.505 90 W N 3.479 124.653 121.300 -0.211 0.000 2.365 90 W HA 0.247 4.832 4.660 -0.125 0.000 0.316 90 W C -1.456 174.799 176.519 -0.439 0.000 1.164 90 W CA -2.601 54.421 57.345 -0.537 0.000 1.204 90 W CB 0.545 29.188 29.460 -1.362 0.000 1.213 90 W HN 0.011 nan 8.180 nan 0.000 0.539 91 P HA -0.076 nan 4.420 nan 0.000 0.229 91 P C 0.161 177.503 177.300 0.071 0.000 1.160 91 P CA 0.698 63.842 63.100 0.074 0.000 0.777 91 P CB 0.044 31.877 31.700 0.220 0.000 0.814 92 F N -0.872 119.150 119.950 0.121 0.000 2.370 92 F HA 0.552 5.009 4.527 -0.117 0.000 0.324 92 F C 0.587 176.436 175.800 0.082 0.000 1.116 92 F CA -2.069 55.967 58.000 0.060 0.000 1.123 92 F CB 0.039 39.018 39.000 -0.035 0.000 1.238 92 F HN -0.329 nan 8.300 nan 0.000 0.536 93 M N 3.012 122.782 119.600 0.284 0.000 2.185 93 M HA 0.510 4.924 4.480 -0.110 0.000 0.357 93 M C -1.599 174.863 176.300 0.271 0.000 1.260 93 M CA -0.431 54.988 55.300 0.198 0.000 1.124 93 M CB 0.890 33.566 32.600 0.126 0.000 1.600 93 M HN 0.559 nan 8.290 nan 0.000 0.467 94 V N 6.547 126.620 119.914 0.265 0.000 2.417 94 V HA 0.571 4.625 4.120 -0.110 0.000 0.291 94 V C -0.181 176.104 176.094 0.318 0.000 1.024 94 V CA -0.687 61.800 62.300 0.312 0.000 0.861 94 V CB 1.344 33.408 31.823 0.402 0.000 0.985 94 V HN 0.771 nan 8.190 nan 0.000 0.436 95 V N 1.715 121.740 119.914 0.187 0.000 3.103 95 V HA 0.730 4.783 4.120 -0.110 0.000 0.318 95 V C -0.453 175.440 176.094 -0.335 0.000 1.114 95 V CA -0.962 61.316 62.300 -0.037 0.000 1.020 95 V CB 2.256 34.018 31.823 -0.101 0.000 1.085 95 V HN 0.707 nan 8.190 nan 0.000 0.446 96 N N 1.621 119.858 118.700 -0.771 0.000 2.444 96 N HA 0.310 4.984 4.740 -0.110 0.000 0.262 96 N C -1.371 173.914 175.510 -0.376 0.000 0.974 96 N CA -0.154 52.352 53.050 -0.906 0.000 0.933 96 N CB 1.123 38.772 38.487 -1.396 0.000 1.137 96 N HN 0.904 nan 8.380 nan 0.000 0.498 97 D N 3.209 123.493 120.400 -0.194 0.000 2.472 97 D HA 0.311 4.884 4.640 -0.110 0.000 0.234 97 D C -0.148 176.147 176.300 -0.009 0.000 1.088 97 D CA -0.256 53.689 54.000 -0.091 0.000 0.882 97 D CB 0.486 41.242 40.800 -0.072 0.000 1.037 97 D HN 0.713 nan 8.370 nan 0.000 0.520 98 A N 2.966 125.763 122.820 -0.037 0.000 2.704 98 A HA -0.092 4.162 4.320 -0.110 0.000 0.299 98 A C 1.489 179.085 177.584 0.021 0.000 1.507 98 A CA 1.818 53.852 52.037 -0.006 0.000 0.776 98 A CB -1.823 17.184 19.000 0.013 0.000 1.027 98 A HN 1.301 nan 8.150 nan 0.000 0.475 99 G N -2.202 106.610 108.800 0.020 0.000 2.279 99 G HA2 -0.224 3.670 3.960 -0.110 0.000 0.223 99 G HA3 -0.224 3.670 3.960 -0.110 0.000 0.223 99 G C 0.202 175.187 174.900 0.142 0.000 1.015 99 G CA 0.514 45.662 45.100 0.080 0.000 0.621 99 G HN 1.216 nan 8.290 nan 0.000 0.506 100 R N 1.987 122.569 120.500 0.136 0.000 2.368 100 R HA 0.519 4.792 4.340 -0.110 0.000 0.302 100 R C -2.450 173.990 176.300 0.233 0.000 1.002 100 R CA -1.666 54.556 56.100 0.203 0.000 0.929 100 R CB 1.494 31.942 30.300 0.247 0.000 1.073 100 R HN 0.183 nan 8.270 nan 0.000 0.464 101 P HA 0.136 nan 4.420 nan 0.000 0.279 101 P C -1.173 176.241 177.300 0.190 0.000 1.239 101 P CA -0.240 63.067 63.100 0.344 0.000 0.789 101 P CB 1.050 32.969 31.700 0.365 0.000 0.933 102 K N 1.196 121.646 120.400 0.082 0.000 2.422 102 K HA 0.455 4.709 4.320 -0.110 0.000 0.251 102 K C -0.917 175.684 176.600 0.001 0.000 0.933 102 K CA -1.134 55.115 56.287 -0.063 0.000 0.798 102 K CB 2.428 34.751 32.500 -0.294 0.000 1.238 102 K HN 0.139 nan 8.250 nan 0.000 0.428 103 V N 2.676 122.580 119.914 -0.017 0.000 2.461 103 V HA 0.135 4.188 4.120 -0.110 0.000 0.275 103 V C 0.011 176.076 176.094 -0.048 0.000 1.047 103 V CA -0.364 61.939 62.300 0.005 0.000 0.955 103 V CB 1.108 32.856 31.823 -0.124 0.000 0.988 103 V HN 0.703 nan 8.190 nan 0.000 0.471 104 Q N 4.401 124.193 119.800 -0.013 0.000 2.293 104 Q HA 0.713 4.986 4.340 -0.110 0.000 0.261 104 Q C -1.035 174.946 176.000 -0.031 0.000 0.960 104 Q CA -0.507 55.250 55.803 -0.077 0.000 0.882 104 Q CB 2.003 30.704 28.738 -0.062 0.000 1.275 104 Q HN 0.754 nan 8.270 nan 0.000 0.445 105 V N 0.117 119.976 119.914 -0.092 0.000 3.160 105 V HA 0.597 4.651 4.120 -0.110 0.000 0.310 105 V C -1.001 175.083 176.094 -0.016 0.000 1.181 105 V CA -1.091 61.189 62.300 -0.033 0.000 1.047 105 V CB 2.131 33.904 31.823 -0.082 0.000 1.068 105 V HN 0.710 nan 8.190 nan 0.000 0.441 106 E N 1.633 121.872 120.200 0.065 0.000 2.227 106 E HA 0.460 4.744 4.350 -0.110 0.000 0.282 106 E C -1.722 175.012 176.600 0.223 0.000 1.015 106 E CA -0.088 56.372 56.400 0.101 0.000 0.823 106 E CB 1.653 31.411 29.700 0.097 0.000 1.081 106 E HN 0.768 nan 8.360 nan 0.000 0.396 107 Y N 2.165 122.489 120.300 0.040 0.000 2.332 107 Y HA 0.140 4.626 4.550 -0.107 0.000 0.325 107 Y C -0.277 175.678 175.900 0.093 0.000 1.054 107 Y CA -1.427 56.744 58.100 0.119 0.000 1.119 107 Y CB 0.677 39.206 38.460 0.115 0.000 1.168 107 Y HN 0.555 nan 8.280 nan 0.000 0.439 108 K N 4.551 124.911 120.400 -0.067 0.000 3.077 108 K HA -0.227 4.027 4.320 -0.110 0.000 0.264 108 K C 0.895 177.443 176.600 -0.087 0.000 1.008 108 K CA 1.103 57.285 56.287 -0.175 0.000 0.740 108 K CB -1.636 30.612 32.500 -0.420 0.000 1.273 108 K HN 1.480 nan 8.250 nan 0.000 0.477 109 G N -0.374 108.420 108.800 -0.010 0.000 2.179 109 G HA2 -0.319 3.575 3.960 -0.110 0.000 0.260 109 G HA3 -0.319 3.575 3.960 -0.110 0.000 0.260 109 G C -0.201 174.691 174.900 -0.013 0.000 0.977 109 G CA 0.809 45.907 45.100 -0.004 0.000 0.641 109 G HN 0.508 nan 8.290 nan 0.000 0.533 110 E N 0.116 120.304 120.200 -0.020 0.000 2.256 110 E HA 0.535 4.819 4.350 -0.110 0.000 0.267 110 E C -0.488 176.103 176.600 -0.015 0.000 0.892 110 E CA -0.654 55.729 56.400 -0.028 0.000 0.775 110 E CB 1.379 31.046 29.700 -0.055 0.000 1.207 110 E HN 0.087 nan 8.360 nan 0.000 0.420 111 T N 3.380 117.911 114.554 -0.038 0.000 2.779 111 T HA 0.214 4.498 4.350 -0.110 0.000 0.296 111 T C -0.252 174.374 174.700 -0.124 0.000 0.938 111 T CA -0.279 61.784 62.100 -0.063 0.000 1.119 111 T CB 0.215 69.045 68.868 -0.063 0.000 0.891 111 T HN 0.148 nan 8.240 nan 0.000 0.526 112 K N 2.131 122.418 120.400 -0.188 0.000 2.426 112 K HA 0.608 4.861 4.320 -0.110 0.000 0.251 112 K C -0.534 175.713 176.600 -0.589 0.000 0.941 112 K CA -0.848 55.202 56.287 -0.394 0.000 0.808 112 K CB 2.359 34.636 32.500 -0.372 0.000 1.265 112 K HN 0.686 nan 8.250 nan 0.000 0.432 113 S N 1.039 116.272 115.700 -0.778 0.000 2.536 113 S HA 0.806 5.210 4.470 -0.110 0.000 0.298 113 S C -0.819 173.175 174.600 -1.010 0.000 1.083 113 S CA -0.757 57.021 58.200 -0.704 0.000 0.995 113 S CB 0.713 63.649 63.200 -0.440 0.000 1.058 113 S HN 0.421 nan 8.310 nan 0.000 0.488 114 F N 0.580 120.350 119.950 -0.300 0.000 2.569 114 F HA 0.470 4.931 4.527 -0.110 0.000 0.312 114 F C -0.663 174.998 175.800 -0.231 0.000 1.109 114 F CA -1.068 56.785 58.000 -0.245 0.000 0.919 114 F CB 1.207 40.105 39.000 -0.170 0.000 1.211 114 F HN 0.573 nan 8.300 nan 0.000 0.446 115 Y N 2.779 123.151 120.300 0.121 0.000 2.457 115 Y HA 0.126 4.609 4.550 -0.113 0.000 0.341 115 Y C -1.404 174.527 175.900 0.052 0.000 1.240 115 Y CA -1.288 56.851 58.100 0.066 0.000 1.437 115 Y CB -0.003 38.486 38.460 0.047 0.000 1.328 115 Y HN 0.395 nan 8.280 nan 0.000 0.588 116 P HA -0.242 nan 4.420 nan 0.000 0.216 116 P C 1.186 178.523 177.300 0.063 0.000 1.150 116 P CA 2.114 65.256 63.100 0.071 0.000 0.843 116 P CB 0.196 31.936 31.700 0.067 0.000 0.787 117 E N 0.254 120.513 120.200 0.099 0.000 2.274 117 E HA -0.174 4.109 4.350 -0.110 0.000 0.194 117 E C 1.574 178.213 176.600 0.065 0.000 0.996 117 E CA 1.107 57.545 56.400 0.063 0.000 0.840 117 E CB -0.822 28.903 29.700 0.040 0.000 0.772 117 E HN 0.366 nan 8.360 nan 0.000 0.491 118 E N 0.941 121.213 120.200 0.120 0.000 2.072 118 E HA -0.088 4.196 4.350 -0.110 0.000 0.191 118 E C 2.320 178.914 176.600 -0.010 0.000 0.985 118 E CA 1.269 57.731 56.400 0.104 0.000 0.801 118 E CB 0.072 29.917 29.700 0.243 0.000 0.750 118 E HN 0.091 nan 8.360 nan 0.000 0.452 119 V N 0.991 120.886 119.914 -0.032 0.000 2.295 119 V HA -0.236 3.818 4.120 -0.110 0.000 0.246 119 V C 2.266 178.297 176.094 -0.104 0.000 1.049 119 V CA 1.816 64.044 62.300 -0.121 0.000 1.024 119 V CB -0.400 31.334 31.823 -0.148 0.000 0.648 119 V HN 0.183 nan 8.190 nan 0.000 0.447 120 S N 0.584 116.249 115.700 -0.057 0.000 2.399 120 S HA -0.178 4.226 4.470 -0.110 0.000 0.231 120 S C 2.242 176.821 174.600 -0.034 0.000 1.022 120 S CA 1.553 59.729 58.200 -0.040 0.000 0.983 120 S CB -0.352 62.844 63.200 -0.006 0.000 0.803 120 S HN 0.832 nan 8.310 nan 0.000 0.480 121 S N 1.707 117.391 115.700 -0.026 0.000 2.399 121 S HA -0.078 4.326 4.470 -0.110 0.000 0.231 121 S C 1.821 176.394 174.600 -0.045 0.000 1.022 121 S CA 1.057 59.244 58.200 -0.022 0.000 0.983 121 S CB -0.495 62.703 63.200 -0.003 0.000 0.803 121 S HN 0.452 nan 8.310 nan 0.000 0.480 122 M N 0.918 120.469 119.600 -0.081 0.000 2.132 122 M HA -0.002 4.412 4.480 -0.110 0.000 0.263 122 M C 2.277 178.519 176.300 -0.097 0.000 1.065 122 M CA 1.198 56.430 55.300 -0.113 0.000 1.122 122 M CB -0.594 31.890 32.600 -0.193 0.000 1.365 122 M HN 0.220 nan 8.290 nan 0.000 0.411 123 V N 0.922 120.784 119.914 -0.088 0.000 2.343 123 V HA -0.249 3.805 4.120 -0.110 0.000 0.247 123 V C 2.295 178.366 176.094 -0.039 0.000 1.051 123 V CA 1.647 63.910 62.300 -0.063 0.000 1.036 123 V CB -0.723 31.068 31.823 -0.053 0.000 0.654 123 V HN 0.466 nan 8.190 nan 0.000 0.451 124 L N -0.437 120.767 121.223 -0.031 0.000 2.083 124 L HA -0.164 4.110 4.340 -0.110 0.000 0.209 124 L C 2.643 179.502 176.870 -0.018 0.000 1.083 124 L CA 1.801 56.630 54.840 -0.018 0.000 0.752 124 L CB -1.090 40.961 42.059 -0.012 0.000 0.899 124 L HN 0.341 nan 8.230 nan 0.000 0.433 125 T N -0.420 114.118 114.554 -0.026 0.000 2.665 125 T HA -0.253 4.031 4.350 -0.110 0.000 0.268 125 T C 1.945 176.632 174.700 -0.023 0.000 1.035 125 T CA 1.785 63.871 62.100 -0.024 0.000 1.151 125 T CB -0.126 68.723 68.868 -0.032 0.000 0.862 125 T HN 0.098 nan 8.240 nan 0.000 0.438 126 K N 0.776 121.157 120.400 -0.032 0.000 2.057 126 K HA 0.024 4.278 4.320 -0.110 0.000 0.206 126 K C 2.112 178.704 176.600 -0.012 0.000 1.050 126 K CA 1.234 57.505 56.287 -0.027 0.000 0.935 126 K CB -0.370 32.106 32.500 -0.040 0.000 0.715 126 K HN 0.127 nan 8.250 nan 0.000 0.439 127 M N 1.012 120.606 119.600 -0.010 0.000 2.117 127 M HA -0.089 4.325 4.480 -0.110 0.000 0.262 127 M C 2.057 178.360 176.300 0.004 0.000 1.065 127 M CA 1.617 56.916 55.300 -0.001 0.000 1.114 127 M CB -1.028 31.572 32.600 0.000 0.000 1.361 127 M HN 0.204 nan 8.290 nan 0.000 0.408 128 K N 0.667 121.068 120.400 0.002 0.000 2.032 128 K HA -0.198 4.055 4.320 -0.110 0.000 0.209 128 K C 1.808 178.415 176.600 0.012 0.000 1.048 128 K CA 1.778 58.068 56.287 0.006 0.000 0.927 128 K CB -0.028 32.473 32.500 0.002 0.000 0.712 128 K HN 0.403 nan 8.250 nan 0.000 0.441 129 E N 0.368 120.572 120.200 0.007 0.000 2.110 129 E HA -0.169 4.115 4.350 -0.110 0.000 0.193 129 E C 2.094 178.707 176.600 0.022 0.000 0.988 129 E CA 1.178 57.584 56.400 0.010 0.000 0.804 129 E CB -0.093 29.608 29.700 0.002 0.000 0.745 129 E HN 0.359 nan 8.360 nan 0.000 0.458 130 I N 1.188 121.770 120.570 0.020 0.000 2.163 130 I HA -0.300 3.803 4.170 -0.110 0.000 0.243 130 I C 2.532 178.685 176.117 0.060 0.000 1.085 130 I CA 1.141 62.459 61.300 0.029 0.000 1.347 130 I CB -0.258 37.750 38.000 0.013 0.000 1.044 130 I HN 0.092 nan 8.210 nan 0.000 0.408 131 A N 0.135 122.990 122.820 0.057 0.000 1.902 131 A HA -0.229 4.025 4.320 -0.110 0.000 0.217 131 A C 2.196 179.843 177.584 0.105 0.000 1.181 131 A CA 1.705 53.800 52.037 0.096 0.000 0.623 131 A CB -0.588 18.450 19.000 0.063 0.000 0.818 131 A HN 0.455 nan 8.150 nan 0.000 0.443 132 E N -0.320 119.915 120.200 0.058 0.000 2.150 132 E HA -0.074 4.209 4.350 -0.110 0.000 0.193 132 E C 2.270 178.891 176.600 0.037 0.000 0.985 132 E CA 0.793 57.214 56.400 0.035 0.000 0.814 132 E CB -0.258 29.454 29.700 0.019 0.000 0.752 132 E HN 0.630 nan 8.360 nan 0.000 0.466 133 A N 0.708 123.562 122.820 0.057 0.000 1.933 133 A HA -0.212 4.042 4.320 -0.110 0.000 0.218 133 A C 2.009 179.646 177.584 0.088 0.000 1.175 133 A CA 1.358 53.430 52.037 0.059 0.000 0.628 133 A CB -0.572 18.465 19.000 0.061 0.000 0.814 133 A HN 0.406 nan 8.150 nan 0.000 0.444 134 Y N 0.153 120.449 120.300 -0.007 0.000 2.206 134 Y HA 0.053 4.538 4.550 -0.108 0.000 0.292 134 Y C 1.817 177.714 175.900 -0.005 0.000 1.123 134 Y CA 1.519 59.615 58.100 -0.007 0.000 1.142 134 Y CB -0.294 38.160 38.460 -0.009 0.000 1.006 134 Y HN 0.159 nan 8.280 nan 0.000 0.518 135 L N -0.347 120.776 121.223 -0.165 0.000 2.313 135 L HA 0.100 4.374 4.340 -0.110 0.000 0.214 135 L C 1.863 178.636 176.870 -0.163 0.000 1.119 135 L CA 0.939 55.633 54.840 -0.244 0.000 0.809 135 L CB -0.809 41.208 42.059 -0.071 0.000 0.933 135 L HN 0.513 nan 8.230 nan 0.000 0.449 136 G N 0.735 109.478 108.800 -0.095 0.000 2.160 136 G HA2 -0.287 3.606 3.960 -0.110 0.000 0.251 136 G HA3 -0.287 3.606 3.960 -0.110 0.000 0.251 136 G C 0.111 174.985 174.900 -0.044 0.000 1.008 136 G CA 0.389 45.451 45.100 -0.064 0.000 0.724 136 G HN 0.405 nan 8.290 nan 0.000 0.514 137 K N -0.466 119.913 120.400 -0.035 0.000 2.477 137 K HA 0.530 4.784 4.320 -0.110 0.000 0.255 137 K C -0.148 176.446 176.600 -0.011 0.000 0.952 137 K CA -0.787 55.486 56.287 -0.023 0.000 0.826 137 K CB 1.508 33.992 32.500 -0.027 0.000 1.331 137 K HN 0.034 nan 8.250 nan 0.000 0.437 138 T N 1.477 116.027 114.554 -0.007 0.000 2.902 138 T HA 0.103 4.387 4.350 -0.110 0.000 0.301 138 T C -0.181 174.519 174.700 -0.000 0.000 1.012 138 T CA -0.181 61.918 62.100 -0.002 0.000 1.151 138 T CB 0.245 69.112 68.868 -0.002 0.000 0.946 138 T HN 0.142 nan 8.240 nan 0.000 0.542 139 V N 4.410 124.326 119.914 0.004 0.000 2.384 139 V HA 0.340 4.394 4.120 -0.110 0.000 0.287 139 V C 0.726 176.822 176.094 0.004 0.000 1.020 139 V CA -0.362 61.941 62.300 0.006 0.000 0.850 139 V CB 1.569 33.400 31.823 0.013 0.000 0.987 139 V HN 1.058 nan 8.190 nan 0.000 0.436 140 T N 2.757 117.312 114.554 0.001 0.000 3.174 140 T HA 0.143 4.427 4.350 -0.110 0.000 0.252 140 T C 0.634 175.333 174.700 -0.001 0.000 0.984 140 T CA 0.022 62.122 62.100 0.000 0.000 1.113 140 T CB 0.145 69.012 68.868 -0.001 0.000 1.088 140 T HN 0.613 nan 8.240 nan 0.000 0.442 141 N N 1.478 120.177 118.700 -0.003 0.000 2.488 141 N HA 0.584 5.258 4.740 -0.110 0.000 0.274 141 N C -0.859 174.647 175.510 -0.006 0.000 1.111 141 N CA -0.254 52.793 53.050 -0.005 0.000 0.974 141 N CB 0.978 39.461 38.487 -0.007 0.000 1.089 141 N HN 0.424 nan 8.380 nan 0.000 0.465 142 A N 1.563 124.378 122.820 -0.009 0.000 2.549 142 A HA 0.528 4.781 4.320 -0.110 0.000 0.297 142 A C -1.106 176.467 177.584 -0.018 0.000 1.061 142 A CA -0.609 51.421 52.037 -0.011 0.000 0.690 142 A CB 1.190 20.185 19.000 -0.008 0.000 1.287 142 A HN 0.400 nan 8.150 nan 0.000 0.402 143 V N 1.958 121.858 119.914 -0.023 0.000 2.394 143 V HA 0.503 4.556 4.120 -0.110 0.000 0.282 143 V C -0.245 175.830 176.094 -0.031 0.000 1.031 143 V CA -0.337 61.944 62.300 -0.032 0.000 0.881 143 V CB 1.332 33.129 31.823 -0.043 0.000 0.982 143 V HN 0.671 nan 8.190 nan 0.000 0.451 144 V N 4.183 124.078 119.914 -0.032 0.000 2.555 144 V HA 0.585 4.639 4.120 -0.110 0.000 0.302 144 V C 0.330 176.393 176.094 -0.053 0.000 1.038 144 V CA -0.556 61.724 62.300 -0.033 0.000 0.887 144 V CB 2.239 34.050 31.823 -0.020 0.000 0.991 144 V HN 0.985 nan 8.190 nan 0.000 0.434 145 T N 1.446 115.959 114.554 -0.068 0.000 2.943 145 T HA 0.859 5.143 4.350 -0.110 0.000 0.284 145 T C -0.407 174.193 174.700 -0.166 0.000 1.015 145 T CA -0.625 61.410 62.100 -0.108 0.000 1.042 145 T CB 1.793 70.599 68.868 -0.103 0.000 1.055 145 T HN 1.052 nan 8.240 nan 0.000 0.500 146 V N -2.404 117.359 119.914 -0.252 0.000 3.114 146 V HA 0.759 4.813 4.120 -0.110 0.000 0.308 146 V C -3.287 172.449 176.094 -0.597 0.000 1.168 146 V CA -3.247 58.752 62.300 -0.502 0.000 1.015 146 V CB 1.475 33.034 31.823 -0.440 0.000 1.050 146 V HN 0.694 nan 8.190 nan 0.000 0.433 147 P HA 0.257 nan 4.420 nan 0.000 0.267 147 P C 0.793 177.714 177.300 -0.632 0.000 1.200 147 P CA 0.693 63.270 63.100 -0.872 0.000 0.772 147 P CB 0.941 31.720 31.700 -1.534 0.000 0.855 148 A N 3.277 125.885 122.820 -0.353 0.000 1.978 148 A HA -0.227 4.026 4.320 -0.110 0.000 0.220 148 A C 1.631 179.193 177.584 -0.036 0.000 1.170 148 A CA 1.807 53.762 52.037 -0.136 0.000 0.636 148 A CB -1.734 17.247 19.000 -0.032 0.000 0.810 148 A HN 0.755 nan 8.150 nan 0.000 0.448 149 Y N -3.562 116.779 120.300 0.070 0.000 2.583 149 Y HA 0.397 4.882 4.550 -0.107 0.000 0.293 149 Y C 0.243 176.293 175.900 0.249 0.000 1.157 149 Y CA -1.577 56.600 58.100 0.127 0.000 1.315 149 Y CB -0.828 37.694 38.460 0.103 0.000 1.021 149 Y HN 0.074 nan 8.280 nan 0.000 0.536 150 F N 4.306 124.151 119.950 -0.176 0.000 2.578 150 F HA 0.065 4.607 4.527 0.025 0.000 0.376 150 F C 0.792 176.595 175.800 0.005 0.000 1.085 150 F CA -0.996 56.966 58.000 -0.063 0.000 1.260 150 F CB -0.190 38.728 39.000 -0.136 0.000 1.095 150 F HN 0.316 nan 8.300 nan 0.000 0.573 151 N N 1.500 120.254 118.700 0.090 0.000 2.366 151 N HA 0.069 4.743 4.740 -0.110 0.000 0.277 151 N C 0.464 175.986 175.510 0.020 0.000 1.275 151 N CA -0.343 52.733 53.050 0.045 0.000 0.964 151 N CB 0.281 38.776 38.487 0.013 0.000 1.167 151 N HN 0.363 nan 8.380 nan 0.000 0.568 152 D N -0.871 119.537 120.400 0.013 0.000 2.178 152 D HA -0.057 4.517 4.640 -0.110 0.000 0.202 152 D C 1.479 177.772 176.300 -0.012 0.000 0.974 152 D CA 1.008 55.014 54.000 0.009 0.000 0.841 152 D CB -0.302 40.504 40.800 0.009 0.000 0.953 152 D HN 0.522 nan 8.370 nan 0.000 0.478 153 S N 0.611 116.290 115.700 -0.035 0.000 2.356 153 S HA -0.172 4.232 4.470 -0.110 0.000 0.223 153 S C 1.931 176.481 174.600 -0.083 0.000 1.032 153 S CA 0.968 59.136 58.200 -0.053 0.000 1.005 153 S CB -0.138 63.029 63.200 -0.056 0.000 0.867 153 S HN 0.369 nan 8.310 nan 0.000 0.449 154 Q N 0.482 120.185 119.800 -0.161 0.000 2.079 154 Q HA -0.019 4.255 4.340 -0.110 0.000 0.200 154 Q C 2.460 178.447 176.000 -0.021 0.000 0.974 154 Q CA 1.007 56.632 55.803 -0.295 0.000 0.840 154 Q CB -0.139 28.036 28.738 -0.939 0.000 0.898 154 Q HN 0.425 nan 8.270 nan 0.000 0.430 155 R N 0.309 120.853 120.500 0.072 0.000 2.073 155 R HA -0.199 4.075 4.340 -0.110 0.000 0.234 155 R C 2.350 178.685 176.300 0.057 0.000 1.134 155 R CA 1.561 57.733 56.100 0.120 0.000 0.952 155 R CB -0.213 30.140 30.300 0.088 0.000 0.850 155 R HN 0.142 nan 8.270 nan 0.000 0.433 156 Q N 0.717 120.530 119.800 0.020 0.000 2.061 156 Q HA -0.126 4.147 4.340 -0.110 0.000 0.204 156 Q C 1.927 177.928 176.000 0.002 0.000 0.984 156 Q CA 2.204 58.010 55.803 0.004 0.000 0.846 156 Q CB -0.312 28.420 28.738 -0.011 0.000 0.902 156 Q HN 0.361 nan 8.270 nan 0.000 0.421 157 A N -0.956 121.862 122.820 -0.004 0.000 1.972 157 A HA -0.151 4.103 4.320 -0.110 0.000 0.219 157 A C 2.264 179.863 177.584 0.025 0.000 1.169 157 A CA 1.871 53.906 52.037 -0.004 0.000 0.635 157 A CB -0.886 18.105 19.000 -0.016 0.000 0.810 157 A HN 0.497 nan 8.150 nan 0.000 0.446 158 T N -0.289 114.299 114.554 0.057 0.000 2.737 158 T HA -0.114 4.170 4.350 -0.110 0.000 0.265 158 T C 2.043 176.766 174.700 0.039 0.000 1.038 158 T CA 1.387 63.531 62.100 0.074 0.000 1.144 158 T CB -0.168 68.779 68.868 0.132 0.000 0.866 158 T HN 0.483 nan 8.240 nan 0.000 0.434 159 K N 1.160 121.577 120.400 0.030 0.000 2.044 159 K HA -0.211 4.043 4.320 -0.110 0.000 0.210 159 K C 1.668 178.273 176.600 0.008 0.000 1.049 159 K CA 1.876 58.171 56.287 0.013 0.000 0.927 159 K CB -0.424 32.081 32.500 0.009 0.000 0.713 159 K HN 0.215 nan 8.250 nan 0.000 0.443 160 D N 0.378 120.780 120.400 0.005 0.000 2.149 160 D HA -0.137 4.437 4.640 -0.110 0.000 0.198 160 D C 1.797 178.101 176.300 0.006 0.000 0.990 160 D CA 1.380 55.379 54.000 -0.002 0.000 0.839 160 D CB -0.263 40.528 40.800 -0.016 0.000 0.948 160 D HN 0.358 nan 8.370 nan 0.000 0.460 161 A N 0.802 123.629 122.820 0.013 0.000 1.883 161 A HA -0.091 4.163 4.320 -0.110 0.000 0.217 161 A C 2.405 179.995 177.584 0.008 0.000 1.186 161 A CA 2.310 54.356 52.037 0.015 0.000 0.624 161 A CB -1.199 17.812 19.000 0.019 0.000 0.822 161 A HN 0.316 nan 8.150 nan 0.000 0.444 162 G N -1.082 107.722 108.800 0.007 0.000 2.459 162 G HA2 -0.190 3.704 3.960 -0.110 0.000 0.217 162 G HA3 -0.190 3.704 3.960 -0.110 0.000 0.217 162 G C 1.600 176.502 174.900 0.003 0.000 1.183 162 G CA 1.737 46.838 45.100 0.003 0.000 0.776 162 G HN 0.442 nan 8.290 nan 0.000 0.552 163 T N 1.526 116.082 114.554 0.004 0.000 2.684 163 T HA -0.115 4.169 4.350 -0.110 0.000 0.267 163 T C 2.389 177.094 174.700 0.008 0.000 1.036 163 T CA 1.253 63.355 62.100 0.004 0.000 1.148 163 T CB -0.222 68.647 68.868 0.002 0.000 0.863 163 T HN 0.265 nan 8.240 nan 0.000 0.436 164 I N 1.466 122.043 120.570 0.012 0.000 2.264 164 I HA -0.169 3.935 4.170 -0.110 0.000 0.248 164 I C 2.671 178.797 176.117 0.015 0.000 1.111 164 I CA 1.116 62.428 61.300 0.019 0.000 1.382 164 I CB -0.390 37.628 38.000 0.030 0.000 1.060 164 I HN 0.184 nan 8.210 nan 0.000 0.418 165 A N 0.340 123.165 122.820 0.007 0.000 2.239 165 A HA 0.240 4.494 4.320 -0.110 0.000 0.209 165 A C 1.906 179.492 177.584 0.003 0.000 1.171 165 A CA 0.829 52.867 52.037 0.002 0.000 0.768 165 A CB -0.862 18.135 19.000 -0.005 0.000 0.790 165 A HN 0.616 nan 8.150 nan 0.000 0.478 166 G N -1.445 107.359 108.800 0.006 0.000 2.148 166 G HA2 -0.228 3.666 3.960 -0.110 0.000 0.254 166 G HA3 -0.228 3.666 3.960 -0.110 0.000 0.254 166 G C 0.060 174.962 174.900 0.003 0.000 0.981 166 G CA 0.347 45.450 45.100 0.005 0.000 0.670 166 G HN 0.468 nan 8.290 nan 0.000 0.528 167 L N 0.781 122.005 121.223 0.002 0.000 2.349 167 L HA 0.306 4.580 4.340 -0.110 0.000 0.275 167 L C 0.910 177.779 176.870 -0.001 0.000 1.115 167 L CA -0.591 54.249 54.840 -0.000 0.000 0.820 167 L CB 1.109 43.167 42.059 -0.001 0.000 1.135 167 L HN 0.280 nan 8.230 nan 0.000 0.445 168 N N 2.719 121.418 118.700 -0.002 0.000 2.415 168 N HA 0.130 4.803 4.740 -0.110 0.000 0.246 168 N C -0.957 174.549 175.510 -0.006 0.000 1.078 168 N CA -0.519 52.529 53.050 -0.003 0.000 0.942 168 N CB 0.999 39.483 38.487 -0.004 0.000 1.140 168 N HN 0.293 nan 8.380 nan 0.000 0.501 169 V N 5.795 125.705 119.914 -0.006 0.000 2.387 169 V HA 0.014 4.068 4.120 -0.110 0.000 0.260 169 V C 1.524 177.611 176.094 -0.011 0.000 1.054 169 V CA -0.388 61.907 62.300 -0.008 0.000 0.967 169 V CB 0.818 32.637 31.823 -0.006 0.000 1.036 169 V HN 0.697 nan 8.190 nan 0.000 0.481 170 L N 4.097 125.312 121.223 -0.015 0.000 2.046 170 L HA 0.094 4.368 4.340 -0.110 0.000 0.208 170 L C 1.217 178.075 176.870 -0.020 0.000 1.077 170 L CA 1.546 56.375 54.840 -0.017 0.000 0.747 170 L CB -0.703 41.343 42.059 -0.022 0.000 0.896 170 L HN 0.704 nan 8.230 nan 0.000 0.432 171 R N -1.403 119.083 120.500 -0.024 0.000 2.664 171 R HA 0.314 4.588 4.340 -0.110 0.000 0.260 171 R C -1.692 174.589 176.300 -0.032 0.000 1.062 171 R CA -0.618 55.465 56.100 -0.027 0.000 0.902 171 R CB 1.141 31.419 30.300 -0.036 0.000 1.258 171 R HN -0.203 nan 8.270 nan 0.000 0.465 172 I N 6.123 126.676 120.570 -0.028 0.000 2.304 172 I HA 0.344 4.448 4.170 -0.110 0.000 0.291 172 I C 0.425 176.509 176.117 -0.054 0.000 1.018 172 I CA -0.432 60.848 61.300 -0.033 0.000 1.260 172 I CB 0.867 38.862 38.000 -0.009 0.000 1.390 172 I HN 0.536 nan 8.210 nan 0.000 0.475 173 I N 4.087 124.609 120.570 -0.080 0.000 2.846 173 I HA 0.576 4.679 4.170 -0.110 0.000 0.307 173 I C -0.168 175.868 176.117 -0.134 0.000 1.053 173 I CA -0.926 60.306 61.300 -0.113 0.000 1.050 173 I CB 1.821 39.736 38.000 -0.142 0.000 1.239 173 I HN 0.258 nan 8.210 nan 0.000 0.439 174 N N 3.366 121.976 118.700 -0.150 0.000 2.513 174 N HA 0.071 4.745 4.740 -0.110 0.000 0.268 174 N C 0.569 175.985 175.510 -0.158 0.000 1.180 174 N CA -0.000 52.953 53.050 -0.161 0.000 0.948 174 N CB 1.073 39.481 38.487 -0.131 0.000 1.083 174 N HN 0.720 nan 8.380 nan 0.000 0.455 175 E N 2.283 122.384 120.200 -0.166 0.000 2.065 175 E HA -0.197 4.086 4.350 -0.110 0.000 0.201 175 E C -0.785 175.771 176.600 -0.074 0.000 1.016 175 E CA 1.441 57.768 56.400 -0.121 0.000 0.818 175 E CB -0.610 29.006 29.700 -0.140 0.000 0.749 175 E HN 0.595 nan 8.360 nan 0.000 0.453 176 P HA -0.140 nan 4.420 nan 0.000 0.218 176 P C 1.187 178.481 177.300 -0.010 0.000 1.148 176 P CA 1.461 64.555 63.100 -0.010 0.000 0.822 176 P CB -0.053 31.651 31.700 0.007 0.000 0.784 177 T N 0.257 114.751 114.554 -0.100 0.000 2.708 177 T HA -0.089 4.195 4.350 -0.110 0.000 0.266 177 T C 2.074 176.638 174.700 -0.227 0.000 1.037 177 T CA 1.756 63.691 62.100 -0.276 0.000 1.146 177 T CB -0.884 67.672 68.868 -0.520 0.000 0.865 177 T HN 0.083 nan 8.240 nan 0.000 0.435 178 A N 1.656 124.386 122.820 -0.150 0.000 1.892 178 A HA -0.002 4.251 4.320 -0.110 0.000 0.218 178 A C 2.660 180.250 177.584 0.010 0.000 1.188 178 A CA 2.162 54.156 52.037 -0.072 0.000 0.631 178 A CB -1.255 17.714 19.000 -0.052 0.000 0.822 178 A HN 0.526 nan 8.150 nan 0.000 0.447 179 A N -0.364 122.478 122.820 0.037 0.000 1.908 179 A HA 0.128 4.382 4.320 -0.110 0.000 0.218 179 A C 2.522 180.220 177.584 0.189 0.000 1.181 179 A CA 2.321 54.425 52.037 0.111 0.000 0.627 179 A CB -1.047 18.023 19.000 0.117 0.000 0.818 179 A HN 1.150 nan 8.150 nan 0.000 0.445 180 A N -0.301 122.624 122.820 0.175 0.000 1.930 180 A HA -0.024 4.230 4.320 -0.110 0.000 0.217 180 A C 2.108 179.846 177.584 0.257 0.000 1.175 180 A CA 1.397 53.582 52.037 0.246 0.000 0.627 180 A CB -0.566 18.627 19.000 0.321 0.000 0.815 180 A HN 0.495 nan 8.150 nan 0.000 0.443 181 I N -0.162 120.525 120.570 0.196 0.000 2.226 181 I HA -0.289 3.814 4.170 -0.110 0.000 0.245 181 I C 2.968 179.162 176.117 0.129 0.000 1.100 181 I CA 0.958 62.356 61.300 0.163 0.000 1.374 181 I CB -0.344 37.691 38.000 0.057 0.000 1.057 181 I HN 0.360 nan 8.210 nan 0.000 0.413 182 A N 0.189 123.061 122.820 0.088 0.000 1.948 182 A HA -0.256 3.998 4.320 -0.110 0.000 0.220 182 A C 1.879 179.308 177.584 -0.259 0.000 1.177 182 A CA 1.844 53.841 52.037 -0.066 0.000 0.636 182 A CB -0.925 17.901 19.000 -0.290 0.000 0.815 182 A HN 0.518 nan 8.150 nan 0.000 0.449 183 Y N -0.865 119.419 120.300 -0.026 0.000 2.468 183 Y HA 0.368 4.848 4.550 -0.116 0.000 0.268 183 Y C 1.698 177.610 175.900 0.020 0.000 1.177 183 Y CA 0.052 58.135 58.100 -0.029 0.000 1.265 183 Y CB -0.080 38.358 38.460 -0.036 0.000 1.103 183 Y HN 0.441 nan 8.280 nan 0.000 0.522 184 G N 0.873 109.767 108.800 0.157 0.000 2.249 184 G HA2 -0.301 3.593 3.960 -0.110 0.000 0.273 184 G HA3 -0.301 3.593 3.960 -0.110 0.000 0.273 184 G C 0.778 175.740 174.900 0.103 0.000 1.036 184 G CA 0.609 45.783 45.100 0.122 0.000 0.824 184 G HN 0.498 nan 8.290 nan 0.000 0.504 185 L N 0.105 121.402 121.223 0.124 0.000 2.478 185 L HA 0.094 4.368 4.340 -0.110 0.000 0.223 185 L C 2.234 179.091 176.870 -0.023 0.000 1.140 185 L CA 1.100 55.974 54.840 0.058 0.000 0.842 185 L CB -0.175 41.928 42.059 0.074 0.000 0.953 185 L HN 0.459 nan 8.230 nan 0.000 0.452 186 D N -0.909 119.486 120.400 -0.008 0.000 2.340 186 D HA -0.088 4.486 4.640 -0.110 0.000 0.220 186 D C 1.175 177.435 176.300 -0.068 0.000 1.039 186 D CA 0.386 54.309 54.000 -0.128 0.000 0.866 186 D CB 0.116 40.837 40.800 -0.131 0.000 0.913 186 D HN 0.127 nan 8.370 nan 0.000 0.523 187 K N 0.478 120.869 120.400 -0.016 0.000 2.478 187 K HA 0.156 4.410 4.320 -0.110 0.000 0.205 187 K C 0.127 176.722 176.600 -0.009 0.000 1.033 187 K CA -0.288 55.995 56.287 -0.005 0.000 1.091 187 K CB 1.146 33.659 32.500 0.023 0.000 0.844 187 K HN 0.019 nan 8.250 nan 0.000 0.507 188 K N 1.354 121.738 120.400 -0.026 0.000 2.174 188 K HA 0.226 4.480 4.320 -0.110 0.000 0.275 188 K C 0.172 176.753 176.600 -0.032 0.000 1.015 188 K CA -0.637 55.636 56.287 -0.023 0.000 0.933 188 K CB 1.665 34.145 32.500 -0.032 0.000 1.025 188 K HN -0.256 nan 8.250 nan 0.000 0.463 189 V N 2.366 122.269 119.914 -0.018 0.000 2.421 189 V HA 0.382 4.436 4.120 -0.110 0.000 0.271 189 V C 0.970 177.050 176.094 -0.024 0.000 1.031 189 V CA 0.573 62.863 62.300 -0.018 0.000 1.032 189 V CB -0.194 31.625 31.823 -0.007 0.000 1.009 189 V HN 1.008 nan 8.190 nan 0.000 0.477 190 G N 3.419 112.198 108.800 -0.034 0.000 2.343 190 G HA2 0.557 4.451 3.960 -0.110 0.000 0.289 190 G HA3 0.557 4.451 3.960 -0.110 0.000 0.289 190 G C -0.433 174.434 174.900 -0.056 0.000 1.295 190 G CA 0.071 45.147 45.100 -0.039 0.000 0.869 190 G HN 0.851 nan 8.290 nan 0.000 0.522 191 A N -0.515 122.270 122.820 -0.059 0.000 3.474 191 A HA 0.734 4.988 4.320 -0.110 0.000 0.159 191 A C 0.984 178.498 177.584 -0.116 0.000 1.939 191 A CA 1.060 53.057 52.037 -0.067 0.000 1.265 191 A CB -0.485 18.492 19.000 -0.038 0.000 1.818 191 A HN 1.379 nan 8.150 nan 0.000 0.767 192 E N 1.031 121.162 120.200 -0.116 0.000 2.390 192 E HA 0.237 4.521 4.350 -0.110 0.000 0.261 192 E C -0.934 175.465 176.600 -0.336 0.000 1.076 192 E CA 0.132 56.435 56.400 -0.162 0.000 0.905 192 E CB 0.530 30.177 29.700 -0.088 0.000 0.984 192 E HN 0.421 nan 8.360 nan 0.000 0.427 193 R N 2.695 122.975 120.500 -0.368 0.000 2.513 193 R HA 0.323 4.597 4.340 -0.110 0.000 0.301 193 R C -0.751 175.429 176.300 -0.201 0.000 0.968 193 R CA -0.669 55.074 56.100 -0.595 0.000 0.872 193 R CB 1.295 31.351 30.300 -0.407 0.000 1.177 193 R HN 0.598 nan 8.270 nan 0.000 0.444 194 N N 1.392 120.151 118.700 0.098 0.000 2.419 194 N HA 0.258 4.932 4.740 -0.110 0.000 0.264 194 N C -0.995 174.599 175.510 0.141 0.000 1.031 194 N CA -0.383 52.776 53.050 0.183 0.000 0.951 194 N CB 1.717 40.354 38.487 0.249 0.000 1.101 194 N HN 0.094 nan 8.380 nan 0.000 0.488 195 V N 3.155 123.114 119.914 0.075 0.000 2.487 195 V HA 0.331 4.385 4.120 -0.110 0.000 0.298 195 V C -0.273 175.853 176.094 0.054 0.000 1.028 195 V CA -0.823 61.505 62.300 0.047 0.000 0.860 195 V CB 1.708 33.559 31.823 0.046 0.000 0.991 195 V HN 0.536 nan 8.190 nan 0.000 0.427 196 L N 5.949 127.186 121.223 0.022 0.000 2.272 196 L HA 0.582 4.856 4.340 -0.110 0.000 0.289 196 L C -0.787 176.122 176.870 0.065 0.000 1.032 196 L CA -0.327 54.550 54.840 0.061 0.000 0.810 196 L CB 0.812 42.918 42.059 0.078 0.000 1.205 196 L HN 0.453 nan 8.230 nan 0.000 0.422 197 I N 5.621 126.247 120.570 0.094 0.000 2.321 197 I HA 0.198 4.302 4.170 -0.110 0.000 0.291 197 I C -0.603 175.612 176.117 0.163 0.000 0.998 197 I CA -0.190 61.175 61.300 0.107 0.000 1.227 197 I CB 0.983 39.027 38.000 0.074 0.000 1.368 197 I HN 0.497 nan 8.210 nan 0.000 0.466 198 F N 6.558 126.545 119.950 0.062 0.000 2.347 198 F HA 0.381 4.853 4.527 -0.092 0.000 0.366 198 F C -0.239 175.665 175.800 0.173 0.000 1.107 198 F CA -0.500 57.584 58.000 0.140 0.000 1.058 198 F CB 0.608 39.700 39.000 0.154 0.000 1.236 198 F HN 0.367 nan 8.300 nan 0.000 0.456 199 D N 6.872 127.276 120.400 0.005 0.000 2.446 199 D HA 0.217 4.791 4.640 -0.110 0.000 0.251 199 D C -1.723 174.666 176.300 0.149 0.000 1.137 199 D CA -0.319 53.733 54.000 0.086 0.000 0.890 199 D CB 1.171 41.992 40.800 0.036 0.000 1.071 199 D HN 0.493 nan 8.370 nan 0.000 0.528 200 L N 4.284 125.620 121.223 0.188 0.000 2.295 200 L HA 0.706 4.980 4.340 -0.110 0.000 0.281 200 L C 0.436 177.399 176.870 0.155 0.000 1.018 200 L CA -0.192 54.761 54.840 0.188 0.000 0.841 200 L CB 1.218 43.336 42.059 0.098 0.000 1.218 200 L HN 0.376 nan 8.230 nan 0.000 0.424 201 G N 2.402 111.282 108.800 0.132 0.000 2.849 201 G HA2 0.419 4.313 3.960 -0.110 0.000 0.174 201 G HA3 0.419 4.313 3.960 -0.110 0.000 0.174 201 G C 0.642 175.597 174.900 0.091 0.000 1.370 201 G CA -0.034 45.133 45.100 0.111 0.000 1.040 201 G HN 0.681 nan 8.290 nan 0.000 0.582 202 G N -1.339 107.531 108.800 0.117 0.000 2.539 202 G HA2 0.331 4.224 3.960 -0.110 0.000 0.215 202 G HA3 0.331 4.224 3.960 -0.110 0.000 0.215 202 G C 1.135 176.072 174.900 0.061 0.000 1.141 202 G CA 1.422 46.592 45.100 0.116 0.000 0.806 202 G HN 1.061 nan 8.290 nan 0.000 0.533 203 G N -0.826 108.016 108.800 0.071 0.000 2.797 203 G HA2 0.358 4.252 3.960 -0.110 0.000 0.209 203 G HA3 0.358 4.252 3.960 -0.110 0.000 0.209 203 G C 0.432 175.349 174.900 0.028 0.000 1.080 203 G CA 0.939 46.067 45.100 0.047 0.000 0.897 203 G HN 0.675 nan 8.290 nan 0.000 0.641 204 T N -2.014 112.579 114.554 0.065 0.000 2.906 204 T HA 0.680 4.964 4.350 -0.110 0.000 0.295 204 T C -1.694 173.108 174.700 0.170 0.000 1.061 204 T CA -0.928 61.229 62.100 0.095 0.000 1.000 204 T CB 2.673 71.605 68.868 0.105 0.000 1.103 204 T HN 0.117 nan 8.240 nan 0.000 0.486 205 F N 2.001 121.936 119.950 -0.026 0.000 2.460 205 F HA 0.581 5.036 4.527 -0.120 0.000 0.341 205 F C -1.413 174.342 175.800 -0.075 0.000 1.130 205 F CA -1.621 56.330 58.000 -0.081 0.000 0.962 205 F CB 1.242 40.187 39.000 -0.092 0.000 1.171 205 F HN 0.618 nan 8.300 nan 0.000 0.436 206 D N 5.970 126.144 120.400 -0.377 0.000 2.492 206 D HA 0.392 4.966 4.640 -0.110 0.000 0.248 206 D C -1.001 174.971 176.300 -0.547 0.000 1.101 206 D CA -0.161 53.605 54.000 -0.391 0.000 0.840 206 D CB 2.874 43.630 40.800 -0.075 0.000 1.209 206 D HN 0.217 nan 8.370 nan 0.000 0.524 207 V N 1.802 121.380 119.914 -0.559 0.000 2.398 207 V HA 0.438 4.492 4.120 -0.110 0.000 0.286 207 V C 0.023 176.046 176.094 -0.119 0.000 1.026 207 V CA -0.359 61.748 62.300 -0.321 0.000 0.868 207 V CB 1.698 33.338 31.823 -0.306 0.000 0.982 207 V HN 0.467 nan 8.190 nan 0.000 0.443 208 S N 5.492 121.176 115.700 -0.027 0.000 2.557 208 S HA 0.677 5.080 4.470 -0.110 0.000 0.291 208 S C -0.597 174.037 174.600 0.057 0.000 1.116 208 S CA -0.446 57.766 58.200 0.020 0.000 0.992 208 S CB 1.564 64.778 63.200 0.024 0.000 1.028 208 S HN 0.537 nan 8.310 nan 0.000 0.484 209 I N 3.679 124.289 120.570 0.067 0.000 2.330 209 I HA 0.386 4.490 4.170 -0.110 0.000 0.289 209 I C -0.830 175.335 176.117 0.082 0.000 1.001 209 I CA -0.484 60.866 61.300 0.084 0.000 1.193 209 I CB 0.913 38.970 38.000 0.095 0.000 1.345 209 I HN 0.325 nan 8.210 nan 0.000 0.461 210 L N 5.762 127.038 121.223 0.088 0.000 2.317 210 L HA 0.527 4.800 4.340 -0.110 0.000 0.281 210 L C -0.184 176.722 176.870 0.059 0.000 1.024 210 L CA -0.537 54.358 54.840 0.093 0.000 0.810 210 L CB 1.915 44.060 42.059 0.144 0.000 1.240 210 L HN 0.479 nan 8.230 nan 0.000 0.427 211 T N 3.974 118.549 114.554 0.036 0.000 2.788 211 T HA 0.537 4.821 4.350 -0.110 0.000 0.296 211 T C -0.057 174.596 174.700 -0.078 0.000 1.009 211 T CA -0.229 61.866 62.100 -0.009 0.000 0.949 211 T CB 0.449 69.323 68.868 0.009 0.000 0.946 211 T HN 0.265 nan 8.240 nan 0.000 0.453 212 I N 3.295 123.769 120.570 -0.160 0.000 2.321 212 I HA 0.510 4.614 4.170 -0.110 0.000 0.291 212 I C 0.309 176.272 176.117 -0.256 0.000 0.998 212 I CA -0.429 60.681 61.300 -0.316 0.000 1.227 212 I CB 1.107 38.826 38.000 -0.469 0.000 1.368 212 I HN 0.544 nan 8.210 nan 0.000 0.466 213 E N 5.039 125.099 120.200 -0.233 0.000 2.354 213 E HA 0.124 4.408 4.350 -0.110 0.000 0.283 213 E C -1.007 175.510 176.600 -0.138 0.000 0.938 213 E CA -0.553 55.749 56.400 -0.163 0.000 0.777 213 E CB 1.415 31.051 29.700 -0.107 0.000 1.222 213 E HN 0.628 nan 8.360 nan 0.000 0.423 214 D N 3.102 123.435 120.400 -0.112 0.000 2.708 214 D HA -0.205 4.369 4.640 -0.110 0.000 0.236 214 D C 0.623 176.880 176.300 -0.072 0.000 1.146 214 D CA 2.414 56.370 54.000 -0.074 0.000 0.662 214 D CB -1.224 39.547 40.800 -0.047 0.000 1.059 214 D HN 0.974 nan 8.370 nan 0.000 0.428 215 G N -0.998 107.729 108.800 -0.122 0.000 2.168 215 G HA2 -0.318 3.576 3.960 -0.110 0.000 0.263 215 G HA3 -0.318 3.576 3.960 -0.110 0.000 0.263 215 G C 0.481 175.357 174.900 -0.041 0.000 0.977 215 G CA 0.346 45.398 45.100 -0.079 0.000 0.659 215 G HN 0.636 nan 8.290 nan 0.000 0.533 216 I N 0.398 120.898 120.570 -0.115 0.000 2.321 216 I HA 0.443 4.547 4.170 -0.110 0.000 0.291 216 I C -0.149 175.900 176.117 -0.114 0.000 0.998 216 I CA -0.873 60.416 61.300 -0.018 0.000 1.227 216 I CB 0.848 38.844 38.000 -0.008 0.000 1.368 216 I HN -0.048 nan 8.210 nan 0.000 0.466 217 F N 4.973 124.923 119.950 -0.001 0.000 2.395 217 F HA 0.227 4.693 4.527 -0.103 0.000 0.347 217 F C 0.942 176.746 175.800 0.007 0.000 1.157 217 F CA -0.566 57.435 58.000 0.002 0.000 1.272 217 F CB 0.134 39.135 39.000 0.002 0.000 1.607 217 F HN 0.457 nan 8.300 nan 0.000 0.571 218 E N 2.059 122.323 120.200 0.106 0.000 2.299 218 E HA 0.185 4.469 4.350 -0.110 0.000 0.272 218 E C -0.631 176.022 176.600 0.089 0.000 1.043 218 E CA -0.318 56.131 56.400 0.081 0.000 0.895 218 E CB 0.835 30.560 29.700 0.041 0.000 1.011 218 E HN 0.222 nan 8.360 nan 0.000 0.432 219 V N 7.419 127.385 119.914 0.087 0.000 2.387 219 V HA 0.010 4.064 4.120 -0.110 0.000 0.260 219 V C 1.257 177.389 176.094 0.064 0.000 1.054 219 V CA -0.064 62.282 62.300 0.077 0.000 0.967 219 V CB 0.782 32.647 31.823 0.070 0.000 1.036 219 V HN 0.717 nan 8.190 nan 0.000 0.481 220 K N 2.773 123.210 120.400 0.063 0.000 2.137 220 K HA 0.085 4.338 4.320 -0.110 0.000 0.202 220 K C 0.769 177.401 176.600 0.054 0.000 1.052 220 K CA 1.022 57.343 56.287 0.056 0.000 0.961 220 K CB 0.341 32.877 32.500 0.060 0.000 0.741 220 K HN 0.810 nan 8.250 nan 0.000 0.452 221 S N -0.358 115.375 115.700 0.056 0.000 2.567 221 S HA 0.336 4.740 4.470 -0.110 0.000 0.270 221 S C -0.658 173.968 174.600 0.044 0.000 1.152 221 S CA -0.935 57.294 58.200 0.048 0.000 0.835 221 S CB 2.018 65.247 63.200 0.047 0.000 1.115 221 S HN 0.141 nan 8.310 nan 0.000 0.459 222 T N -1.236 113.338 114.554 0.033 0.000 2.906 222 T HA 0.956 5.240 4.350 -0.110 0.000 0.295 222 T C -0.294 174.391 174.700 -0.024 0.000 1.061 222 T CA -0.344 61.765 62.100 0.016 0.000 1.000 222 T CB 1.290 70.197 68.868 0.064 0.000 1.103 222 T HN 2.058 nan 8.240 nan 0.000 0.486 223 A N 0.265 123.033 122.820 -0.087 0.000 2.588 223 A HA 1.075 5.329 4.320 -0.110 0.000 0.290 223 A C 0.155 177.581 177.584 -0.264 0.000 1.136 223 A CA -0.207 51.751 52.037 -0.131 0.000 0.681 223 A CB 1.045 19.987 19.000 -0.097 0.000 1.282 223 A HN 2.350 nan 8.150 nan 0.000 0.421 224 G N -0.687 107.960 108.800 -0.255 0.000 2.288 224 G HA2 0.446 4.340 3.960 -0.110 0.000 0.227 224 G HA3 0.446 4.340 3.960 -0.110 0.000 0.227 224 G C -2.191 172.649 174.900 -0.100 0.000 1.339 224 G CA 0.273 45.144 45.100 -0.382 0.000 1.057 224 G HN 1.238 nan 8.290 nan 0.000 0.470 225 D N -0.203 120.193 120.400 -0.006 0.000 2.763 225 D HA 0.496 5.070 4.640 -0.110 0.000 0.235 225 D C 1.386 177.740 176.300 0.091 0.000 1.334 225 D CA 0.438 54.493 54.000 0.091 0.000 0.950 225 D CB 1.375 42.291 40.800 0.193 0.000 1.433 225 D HN 0.676 nan 8.370 nan 0.000 0.580 226 T N -0.225 114.369 114.554 0.068 0.000 3.163 226 T HA -0.002 4.281 4.350 -0.110 0.000 0.260 226 T C 0.737 175.378 174.700 -0.099 0.000 1.156 226 T CA 0.771 62.884 62.100 0.021 0.000 1.072 226 T CB -0.168 68.704 68.868 0.007 0.000 0.937 226 T HN 0.461 nan 8.240 nan 0.000 0.528 227 H N -0.242 118.852 119.070 0.041 0.000 2.676 227 H HA 0.483 4.986 4.556 -0.087 0.000 0.238 227 H C -1.142 174.194 175.328 0.013 0.000 1.276 227 H CA -0.628 55.434 56.048 0.024 0.000 0.983 227 H CB 0.609 30.364 29.762 -0.012 0.000 2.000 227 H HN 0.203 nan 8.280 nan 0.000 0.584 228 L N 0.736 122.018 121.223 0.098 0.000 2.439 228 L HA 0.692 4.966 4.340 -0.110 0.000 0.270 228 L C -0.410 176.445 176.870 -0.025 0.000 0.972 228 L CA -0.160 54.703 54.840 0.038 0.000 0.836 228 L CB 1.780 43.899 42.059 0.100 0.000 1.255 228 L HN 0.319 nan 8.230 nan 0.000 0.404 229 G N 1.878 110.556 108.800 -0.203 0.000 2.554 229 G HA2 0.405 4.299 3.960 -0.110 0.000 0.306 229 G HA3 0.405 4.299 3.960 -0.110 0.000 0.306 229 G C 0.310 174.816 174.900 -0.657 0.000 1.320 229 G CA -0.099 44.841 45.100 -0.267 0.000 0.800 229 G HN 0.810 nan 8.290 nan 0.000 0.481 230 G N -0.437 108.135 108.800 -0.380 0.000 2.485 230 G HA2 -0.122 3.772 3.960 -0.110 0.000 0.221 230 G HA3 -0.122 3.772 3.960 -0.110 0.000 0.221 230 G C 1.291 176.066 174.900 -0.208 0.000 1.115 230 G CA 1.663 46.596 45.100 -0.279 0.000 0.751 230 G HN 0.494 nan 8.290 nan 0.000 0.567 231 E N 0.988 121.104 120.200 -0.140 0.000 2.097 231 E HA -0.132 4.152 4.350 -0.110 0.000 0.196 231 E C 2.111 178.669 176.600 -0.070 0.000 1.000 231 E CA 1.192 57.564 56.400 -0.046 0.000 0.804 231 E CB -0.214 29.483 29.700 -0.004 0.000 0.740 231 E HN 0.486 nan 8.360 nan 0.000 0.454 232 D N -0.298 119.974 120.400 -0.213 0.000 2.144 232 D HA -0.138 4.436 4.640 -0.110 0.000 0.200 232 D C 1.875 178.199 176.300 0.040 0.000 0.978 232 D CA 0.728 54.652 54.000 -0.128 0.000 0.833 232 D CB -0.225 40.467 40.800 -0.181 0.000 0.961 232 D HN 0.191 nan 8.370 nan 0.000 0.470 233 F N 2.047 122.065 119.950 0.113 0.000 2.146 233 F HA -0.087 4.378 4.527 -0.103 0.000 0.298 233 F C 2.162 178.083 175.800 0.201 0.000 1.096 233 F CA 0.451 58.537 58.000 0.144 0.000 1.275 233 F CB -1.086 38.111 39.000 0.327 0.000 1.008 233 F HN -0.147 nan 8.300 nan 0.000 0.480 234 D N 0.164 120.760 120.400 0.326 0.000 2.117 234 D HA -0.152 4.422 4.640 -0.110 0.000 0.197 234 D C 1.915 178.326 176.300 0.184 0.000 0.987 234 D CA 1.042 55.190 54.000 0.247 0.000 0.829 234 D CB -0.580 40.321 40.800 0.168 0.000 0.961 234 D HN 0.180 nan 8.370 nan 0.000 0.460 235 N N 0.830 119.607 118.700 0.129 0.000 2.069 235 N HA -0.114 4.560 4.740 -0.110 0.000 0.191 235 N C 1.774 177.340 175.510 0.094 0.000 1.031 235 N CA 0.714 53.819 53.050 0.092 0.000 0.852 235 N CB -0.139 38.380 38.487 0.054 0.000 1.018 235 N HN 0.168 nan 8.380 nan 0.000 0.423 236 R N 0.568 121.125 120.500 0.095 0.000 2.096 236 R HA 0.016 4.289 4.340 -0.110 0.000 0.235 236 R C 2.213 178.549 176.300 0.062 0.000 1.127 236 R CA 0.844 56.973 56.100 0.048 0.000 0.968 236 R CB -0.517 29.777 30.300 -0.009 0.000 0.861 236 R HN 0.405 nan 8.270 nan 0.000 0.440 237 M N -0.019 119.657 119.600 0.128 0.000 2.099 237 M HA -0.128 4.286 4.480 -0.110 0.000 0.262 237 M C 2.403 178.830 176.300 0.212 0.000 1.067 237 M CA 1.336 56.725 55.300 0.147 0.000 1.124 237 M CB -0.369 32.407 32.600 0.295 0.000 1.353 237 M HN -0.120 nan 8.290 nan 0.000 0.410 238 V N 1.237 121.284 119.914 0.222 0.000 2.287 238 V HA -0.310 3.743 4.120 -0.110 0.000 0.248 238 V C 1.731 177.914 176.094 0.149 0.000 1.053 238 V CA 2.216 64.643 62.300 0.210 0.000 1.027 238 V CB -1.026 30.877 31.823 0.133 0.000 0.646 238 V HN 0.540 nan 8.190 nan 0.000 0.447 239 N N -0.775 117.985 118.700 0.100 0.000 2.120 239 N HA -0.243 4.431 4.740 -0.110 0.000 0.188 239 N C 1.883 177.427 175.510 0.057 0.000 1.024 239 N CA 1.372 54.459 53.050 0.062 0.000 0.852 239 N CB -0.279 38.233 38.487 0.043 0.000 1.003 239 N HN 0.679 nan 8.380 nan 0.000 0.424 240 H N 0.204 119.232 119.070 -0.070 0.000 2.319 240 H HA -0.108 4.382 4.556 -0.110 0.000 0.299 240 H C 1.410 176.669 175.328 -0.115 0.000 1.092 240 H CA 1.773 57.718 56.048 -0.172 0.000 1.302 240 H CB -0.179 29.370 29.762 -0.353 0.000 1.373 240 H HN 0.147 nan 8.280 nan 0.000 0.497 241 F N -0.196 119.772 119.950 0.030 0.000 2.367 241 F HA 0.051 4.511 4.527 -0.112 0.000 0.298 241 F C 2.410 178.165 175.800 -0.074 0.000 1.094 241 F CA 0.535 58.541 58.000 0.010 0.000 1.409 241 F CB -0.389 38.721 39.000 0.184 0.000 1.064 241 F HN 0.208 nan 8.300 nan 0.000 0.528 242 I N -0.225 120.398 120.570 0.088 0.000 2.226 242 I HA -0.319 3.785 4.170 -0.110 0.000 0.245 242 I C 2.612 178.746 176.117 0.029 0.000 1.100 242 I CA 1.264 62.560 61.300 -0.006 0.000 1.374 242 I CB -0.645 37.337 38.000 -0.029 0.000 1.057 242 I HN 0.093 nan 8.210 nan 0.000 0.413 243 A N 0.148 122.976 122.820 0.013 0.000 1.902 243 A HA -0.274 3.980 4.320 -0.110 0.000 0.217 243 A C 2.291 179.886 177.584 0.017 0.000 1.181 243 A CA 1.932 53.971 52.037 0.002 0.000 0.623 243 A CB -0.650 18.336 19.000 -0.023 0.000 0.818 243 A HN 0.488 nan 8.150 nan 0.000 0.443 244 E N -1.326 118.888 120.200 0.023 0.000 2.058 244 E HA -0.221 4.063 4.350 -0.110 0.000 0.194 244 E C 1.786 178.475 176.600 0.147 0.000 0.997 244 E CA 1.400 57.857 56.400 0.094 0.000 0.801 244 E CB -0.275 29.562 29.700 0.228 0.000 0.746 244 E HN 0.595 nan 8.360 nan 0.000 0.450 245 F N 1.404 121.363 119.950 0.016 0.000 2.171 245 F HA -0.157 4.304 4.527 -0.109 0.000 0.300 245 F C 2.361 178.168 175.800 0.012 0.000 1.090 245 F CA 1.654 59.657 58.000 0.005 0.000 1.293 245 F CB 0.023 38.882 39.000 -0.235 0.000 1.013 245 F HN -0.088 nan 8.300 nan 0.000 0.486 246 K N 0.057 120.553 120.400 0.160 0.000 2.026 246 K HA -0.194 4.060 4.320 -0.110 0.000 0.208 246 K C 2.288 178.890 176.600 0.003 0.000 1.048 246 K CA 1.591 57.924 56.287 0.077 0.000 0.929 246 K CB -0.094 32.434 32.500 0.046 0.000 0.713 246 K HN 0.195 nan 8.250 nan 0.000 0.439 247 R N 0.361 120.850 120.500 -0.018 0.000 2.075 247 R HA -0.101 4.173 4.340 -0.110 0.000 0.232 247 R C 2.337 178.566 176.300 -0.118 0.000 1.126 247 R CA 1.519 57.590 56.100 -0.048 0.000 0.963 247 R CB -0.104 30.176 30.300 -0.033 0.000 0.858 247 R HN 0.153 nan 8.270 nan 0.000 0.435 248 K N -0.643 119.628 120.400 -0.216 0.000 2.062 248 K HA -0.100 4.154 4.320 -0.110 0.000 0.205 248 K C 1.241 177.489 176.600 -0.586 0.000 1.051 248 K CA 1.342 57.358 56.287 -0.451 0.000 0.941 248 K CB 0.052 32.152 32.500 -0.668 0.000 0.719 248 K HN 0.378 nan 8.250 nan 0.000 0.440 249 H N -0.451 118.464 119.070 -0.258 0.000 2.893 249 H HA 0.218 4.708 4.556 -0.111 0.000 0.270 249 H C -0.553 174.725 175.328 -0.083 0.000 1.095 249 H CA -0.370 55.534 56.048 -0.240 0.000 1.186 249 H CB 0.870 30.316 29.762 -0.527 0.000 1.562 249 H HN -0.069 nan 8.280 nan 0.000 0.536 250 K N 0.901 121.316 120.400 0.025 0.000 3.096 250 K HA -0.203 4.051 4.320 -0.110 0.000 0.266 250 K C -0.767 175.895 176.600 0.102 0.000 1.043 250 K CA 0.670 56.989 56.287 0.054 0.000 0.758 250 K CB -1.777 30.751 32.500 0.046 0.000 1.260 250 K HN 0.479 nan 8.250 nan 0.000 0.481 251 K N 0.583 121.067 120.400 0.140 0.000 2.427 251 K HA 0.244 4.498 4.320 -0.110 0.000 0.252 251 K C -0.986 175.644 176.600 0.050 0.000 0.931 251 K CA -0.876 55.497 56.287 0.145 0.000 0.793 251 K CB 1.855 34.523 32.500 0.280 0.000 1.211 251 K HN -0.033 nan 8.250 nan 0.000 0.426 252 D N 3.778 124.151 120.400 -0.046 0.000 2.427 252 D HA 0.139 4.713 4.640 -0.110 0.000 0.226 252 D C 0.735 176.874 176.300 -0.269 0.000 1.076 252 D CA -0.603 53.335 54.000 -0.102 0.000 0.849 252 D CB 0.733 41.513 40.800 -0.033 0.000 1.052 252 D HN 0.606 nan 8.370 nan 0.000 0.515 253 I N 0.670 120.971 120.570 -0.448 0.000 3.564 253 I HA -0.001 4.103 4.170 -0.110 0.000 0.294 253 I C 1.266 177.241 176.117 -0.236 0.000 1.289 253 I CA -0.161 60.770 61.300 -0.616 0.000 1.325 253 I CB 0.050 37.520 38.000 -0.884 0.000 1.039 253 I HN 0.023 nan 8.210 nan 0.000 0.474 254 S N 1.895 117.507 115.700 -0.146 0.000 2.380 254 S HA -0.175 4.229 4.470 -0.110 0.000 0.229 254 S C 1.614 176.202 174.600 -0.021 0.000 1.043 254 S CA 1.878 60.038 58.200 -0.066 0.000 1.038 254 S CB -0.264 62.914 63.200 -0.037 0.000 0.872 254 S HN 0.601 nan 8.310 nan 0.000 0.456 255 E N 0.900 121.101 120.200 0.002 0.000 2.479 255 E HA 0.148 4.432 4.350 -0.110 0.000 0.193 255 E C 0.157 176.788 176.600 0.052 0.000 1.049 255 E CA -0.088 56.331 56.400 0.031 0.000 0.870 255 E CB -0.326 29.398 29.700 0.039 0.000 0.944 255 E HN 0.277 nan 8.360 nan 0.000 0.492 256 N N 2.003 120.740 118.700 0.063 0.000 2.521 256 N HA 0.036 4.710 4.740 -0.110 0.000 0.236 256 N C 0.736 176.273 175.510 0.045 0.000 1.067 256 N CA 0.038 53.142 53.050 0.089 0.000 0.939 256 N CB 0.507 39.117 38.487 0.206 0.000 1.201 256 N HN -0.064 nan 8.380 nan 0.000 0.511 257 K N 2.183 122.609 120.400 0.042 0.000 2.032 257 K HA -0.195 4.059 4.320 -0.110 0.000 0.209 257 K C 1.730 178.346 176.600 0.026 0.000 1.048 257 K CA 1.217 57.526 56.287 0.037 0.000 0.927 257 K CB 0.166 32.696 32.500 0.050 0.000 0.712 257 K HN 0.444 nan 8.250 nan 0.000 0.441 258 R N 0.843 121.359 120.500 0.027 0.000 2.081 258 R HA -0.135 4.139 4.340 -0.110 0.000 0.235 258 R C 2.238 178.538 176.300 0.001 0.000 1.131 258 R CA 1.456 57.565 56.100 0.015 0.000 0.960 258 R CB -0.250 30.059 30.300 0.014 0.000 0.856 258 R HN 0.203 nan 8.270 nan 0.000 0.436 259 A N 0.206 123.030 122.820 0.006 0.000 1.877 259 A HA -0.116 4.138 4.320 -0.110 0.000 0.216 259 A C 2.279 179.819 177.584 -0.074 0.000 1.186 259 A CA 1.742 53.762 52.037 -0.028 0.000 0.620 259 A CB -0.699 18.313 19.000 0.018 0.000 0.822 259 A HN 0.229 nan 8.150 nan 0.000 0.443 260 V N 0.389 120.268 119.914 -0.059 0.000 2.343 260 V HA -0.247 3.807 4.120 -0.110 0.000 0.247 260 V C 2.719 178.798 176.094 -0.024 0.000 1.051 260 V CA 2.341 64.609 62.300 -0.054 0.000 1.036 260 V CB -0.892 30.914 31.823 -0.028 0.000 0.654 260 V HN 0.648 nan 8.190 nan 0.000 0.451 261 R N 1.019 121.512 120.500 -0.012 0.000 2.073 261 R HA -0.108 4.166 4.340 -0.110 0.000 0.234 261 R C 2.303 178.593 176.300 -0.017 0.000 1.134 261 R CA 1.677 57.772 56.100 -0.008 0.000 0.952 261 R CB -0.692 29.607 30.300 -0.002 0.000 0.850 261 R HN 0.467 nan 8.270 nan 0.000 0.433 262 R N -0.109 120.376 120.500 -0.025 0.000 2.096 262 R HA -0.097 4.177 4.340 -0.110 0.000 0.235 262 R C 2.180 178.461 176.300 -0.030 0.000 1.127 262 R CA 1.330 57.413 56.100 -0.029 0.000 0.968 262 R CB -0.614 29.668 30.300 -0.031 0.000 0.861 262 R HN 0.168 nan 8.270 nan 0.000 0.440 263 L N 1.345 122.542 121.223 -0.043 0.000 2.017 263 L HA -0.156 4.118 4.340 -0.110 0.000 0.208 263 L C 2.399 179.290 176.870 0.034 0.000 1.073 263 L CA 1.739 56.563 54.840 -0.027 0.000 0.745 263 L CB -0.507 41.509 42.059 -0.071 0.000 0.894 263 L HN 0.009 nan 8.230 nan 0.000 0.432 264 R N -1.240 119.280 120.500 0.034 0.000 2.083 264 R HA -0.177 4.097 4.340 -0.110 0.000 0.237 264 R C 2.049 178.377 176.300 0.047 0.000 1.137 264 R CA 2.140 58.275 56.100 0.058 0.000 0.951 264 R CB -0.497 29.826 30.300 0.037 0.000 0.851 264 R HN 0.434 nan 8.270 nan 0.000 0.434 265 T N 0.616 115.179 114.554 0.015 0.000 2.684 265 T HA -0.172 4.112 4.350 -0.110 0.000 0.267 265 T C 1.823 176.528 174.700 0.008 0.000 1.036 265 T CA 1.566 63.668 62.100 0.003 0.000 1.148 265 T CB -0.399 68.458 68.868 -0.018 0.000 0.863 265 T HN 0.502 nan 8.240 nan 0.000 0.436 266 A N 0.439 123.260 122.820 0.001 0.000 1.908 266 A HA -0.142 4.112 4.320 -0.110 0.000 0.218 266 A C 2.730 180.332 177.584 0.030 0.000 1.181 266 A CA 1.638 53.668 52.037 -0.011 0.000 0.627 266 A CB -1.322 17.651 19.000 -0.044 0.000 0.818 266 A HN 0.642 nan 8.150 nan 0.000 0.445 267 C N -1.160 118.196 119.300 0.092 0.000 2.453 267 C HA -0.068 4.325 4.460 -0.110 0.000 0.277 267 C C 2.668 177.726 174.990 0.112 0.000 1.262 267 C CA 1.158 60.280 59.018 0.172 0.000 1.718 267 C CB -1.115 26.779 27.740 0.257 0.000 2.031 267 C HN 0.776 nan 8.230 nan 0.000 0.480 268 E N 0.728 120.983 120.200 0.090 0.000 2.085 268 E HA -0.267 4.017 4.350 -0.110 0.000 0.194 268 E C 2.434 179.046 176.600 0.020 0.000 0.994 268 E CA 1.172 57.615 56.400 0.070 0.000 0.801 268 E CB -0.223 29.521 29.700 0.072 0.000 0.743 268 E HN 0.534 nan 8.360 nan 0.000 0.453 269 R N 0.126 120.630 120.500 0.008 0.000 2.070 269 R HA -0.169 4.104 4.340 -0.110 0.000 0.233 269 R C 2.276 178.554 176.300 -0.038 0.000 1.137 269 R CA 1.488 57.577 56.100 -0.018 0.000 0.945 269 R CB -0.384 29.904 30.300 -0.020 0.000 0.845 269 R HN 0.195 nan 8.270 nan 0.000 0.430 270 A N 1.572 124.375 122.820 -0.029 0.000 1.908 270 A HA -0.242 4.012 4.320 -0.110 0.000 0.218 270 A C 2.132 179.627 177.584 -0.149 0.000 1.181 270 A CA 1.830 53.838 52.037 -0.049 0.000 0.627 270 A CB -0.637 18.373 19.000 0.017 0.000 0.818 270 A HN 0.483 nan 8.150 nan 0.000 0.445 271 K N -0.349 119.931 120.400 -0.200 0.000 2.020 271 K HA -0.225 4.029 4.320 -0.110 0.000 0.212 271 K C 2.278 178.709 176.600 -0.280 0.000 1.050 271 K CA 1.750 57.775 56.287 -0.436 0.000 0.929 271 K CB -0.251 32.097 32.500 -0.254 0.000 0.714 271 K HN 0.478 nan 8.250 nan 0.000 0.443 272 R N -0.208 120.214 120.500 -0.131 0.000 2.091 272 R HA -0.097 4.176 4.340 -0.110 0.000 0.238 272 R C 2.429 178.676 176.300 -0.088 0.000 1.136 272 R CA 1.971 58.020 56.100 -0.086 0.000 0.959 272 R CB -0.579 29.686 30.300 -0.059 0.000 0.856 272 R HN 0.293 nan 8.270 nan 0.000 0.437 273 T N 1.719 116.220 114.554 -0.089 0.000 2.788 273 T HA -0.077 4.207 4.350 -0.110 0.000 0.268 273 T C 1.750 176.404 174.700 -0.077 0.000 1.044 273 T CA 0.997 63.056 62.100 -0.069 0.000 1.139 273 T CB -0.103 68.731 68.868 -0.056 0.000 0.867 273 T HN 0.158 nan 8.240 nan 0.000 0.454 274 L N 0.970 122.117 121.223 -0.127 0.000 2.456 274 L HA -0.011 4.263 4.340 -0.110 0.000 0.224 274 L C 2.461 179.286 176.870 -0.075 0.000 1.148 274 L CA 0.503 55.272 54.840 -0.120 0.000 0.825 274 L CB -0.391 41.525 42.059 -0.238 0.000 0.937 274 L HN 0.220 nan 8.230 nan 0.000 0.450 275 S N -0.807 114.848 115.700 -0.075 0.000 2.461 275 S HA -0.074 4.330 4.470 -0.110 0.000 0.228 275 S C 1.918 176.502 174.600 -0.026 0.000 1.005 275 S CA 1.210 59.387 58.200 -0.038 0.000 0.942 275 S CB 0.097 63.276 63.200 -0.035 0.000 0.776 275 S HN 0.620 nan 8.310 nan 0.000 0.514 276 S N -0.956 114.726 115.700 -0.029 0.000 2.578 276 S HA 0.359 4.763 4.470 -0.110 0.000 0.228 276 S C 0.359 174.951 174.600 -0.014 0.000 1.022 276 S CA -0.406 57.782 58.200 -0.019 0.000 0.967 276 S CB 0.477 63.665 63.200 -0.020 0.000 0.914 276 S HN 0.156 nan 8.310 nan 0.000 0.515 277 S N 0.943 116.633 115.700 -0.016 0.000 2.599 277 S HA 0.536 4.940 4.470 -0.110 0.000 0.287 277 S C 0.672 175.272 174.600 -0.001 0.000 1.105 277 S CA 0.084 58.279 58.200 -0.008 0.000 0.899 277 S CB 1.645 64.838 63.200 -0.010 0.000 1.100 277 S HN 0.392 nan 8.310 nan 0.000 0.482 278 T N 0.219 114.778 114.554 0.008 0.000 3.129 278 T HA 0.252 4.536 4.350 -0.110 0.000 0.251 278 T C 0.268 174.983 174.700 0.024 0.000 1.117 278 T CA 0.361 62.473 62.100 0.019 0.000 1.034 278 T CB -0.429 68.451 68.868 0.020 0.000 0.968 278 T HN 0.690 nan 8.240 nan 0.000 0.526 279 Q N -0.065 119.745 119.800 0.017 0.000 2.534 279 Q HA 0.780 5.054 4.340 -0.110 0.000 0.290 279 Q C -1.737 174.270 176.000 0.011 0.000 0.991 279 Q CA -1.181 54.636 55.803 0.024 0.000 0.783 279 Q CB 1.401 30.157 28.738 0.031 0.000 1.470 279 Q HN 0.231 nan 8.270 nan 0.000 0.406 280 A N 0.738 123.570 122.820 0.020 0.000 2.520 280 A HA 0.807 5.060 4.320 -0.110 0.000 0.298 280 A C -1.058 176.534 177.584 0.014 0.000 1.051 280 A CA -0.734 51.306 52.037 0.005 0.000 0.690 280 A CB 2.030 21.021 19.000 -0.014 0.000 1.281 280 A HN 0.645 nan 8.150 nan 0.000 0.402 281 S N 1.474 117.168 115.700 -0.009 0.000 2.554 281 S HA 0.589 4.993 4.470 -0.110 0.000 0.278 281 S C -0.191 174.357 174.600 -0.086 0.000 1.242 281 S CA -0.426 57.754 58.200 -0.033 0.000 1.051 281 S CB 0.648 63.836 63.200 -0.021 0.000 0.986 281 S HN 0.493 nan 8.310 nan 0.000 0.502 282 I N 2.980 123.450 120.570 -0.167 0.000 2.339 282 I HA 0.343 4.447 4.170 -0.110 0.000 0.290 282 I C -0.037 175.844 176.117 -0.393 0.000 0.994 282 I CA -0.205 60.932 61.300 -0.271 0.000 1.191 282 I CB 1.076 38.811 38.000 -0.442 0.000 1.343 282 I HN 0.703 nan 8.210 nan 0.000 0.458 283 E N 7.860 127.804 120.200 -0.427 0.000 2.325 283 E HA 0.530 4.814 4.350 -0.110 0.000 0.248 283 E C -0.997 175.217 176.600 -0.644 0.000 0.912 283 E CA -0.324 55.566 56.400 -0.849 0.000 0.782 283 E CB 2.266 31.631 29.700 -0.559 0.000 1.264 283 E HN 0.439 nan 8.360 nan 0.000 0.417 284 I N 2.284 122.470 120.570 -0.639 0.000 2.468 284 I HA 0.215 4.319 4.170 -0.110 0.000 0.284 284 I C -0.517 175.586 176.117 -0.023 0.000 1.038 284 I CA -0.949 60.228 61.300 -0.205 0.000 1.083 284 I CB 1.611 39.586 38.000 -0.041 0.000 1.223 284 I HN 0.263 nan 8.210 nan 0.000 0.443 285 D N 4.758 125.204 120.400 0.078 0.000 2.389 285 D HA 0.099 4.672 4.640 -0.110 0.000 0.247 285 D C 0.476 176.850 176.300 0.124 0.000 1.128 285 D CA 0.359 54.472 54.000 0.188 0.000 0.884 285 D CB 1.226 42.121 40.800 0.158 0.000 1.194 285 D HN 0.563 nan 8.370 nan 0.000 0.441 286 S N 0.803 116.588 115.700 0.142 0.000 3.524 286 S HA -0.219 4.184 4.470 -0.110 0.000 0.377 286 S C 1.178 175.825 174.600 0.078 0.000 0.949 286 S CA -0.105 58.154 58.200 0.098 0.000 1.264 286 S CB -0.988 62.246 63.200 0.057 0.000 0.918 286 S HN 0.516 nan 8.310 nan 0.000 0.517 287 L N 0.114 121.400 121.223 0.105 0.000 2.043 287 L HA 0.114 4.388 4.340 -0.110 0.000 0.212 287 L C 0.474 177.365 176.870 0.035 0.000 1.075 287 L CA 2.066 56.919 54.840 0.022 0.000 0.752 287 L CB -0.076 41.948 42.059 -0.059 0.000 0.891 287 L HN 0.698 nan 8.230 nan 0.000 0.432 288 Y N -0.516 119.732 120.300 -0.087 0.000 2.299 288 Y HA 0.272 4.756 4.550 -0.110 0.000 0.318 288 Y C -0.003 175.908 175.900 0.018 0.000 1.205 288 Y CA -1.216 56.830 58.100 -0.091 0.000 1.106 288 Y CB 0.586 38.893 38.460 -0.256 0.000 1.246 288 Y HN 0.315 nan 8.280 nan 0.000 0.415 289 E N 3.888 123.908 120.200 -0.300 0.000 2.586 289 E HA -0.270 4.013 4.350 -0.110 0.000 0.259 289 E C 1.062 177.637 176.600 -0.043 0.000 1.107 289 E CA 1.127 57.407 56.400 -0.199 0.000 0.754 289 E CB -1.265 28.317 29.700 -0.196 0.000 1.335 289 E HN 1.378 nan 8.360 nan 0.000 0.411 290 G N -0.252 108.542 108.800 -0.010 0.000 2.168 290 G HA2 -0.337 3.557 3.960 -0.110 0.000 0.263 290 G HA3 -0.337 3.557 3.960 -0.110 0.000 0.263 290 G C 0.310 175.249 174.900 0.065 0.000 0.977 290 G CA 0.436 45.552 45.100 0.027 0.000 0.659 290 G HN 0.419 nan 8.290 nan 0.000 0.533 291 I N 1.917 122.548 120.570 0.102 0.000 2.396 291 I HA 0.228 4.332 4.170 -0.110 0.000 0.289 291 I C -0.042 176.205 176.117 0.217 0.000 1.056 291 I CA -0.780 60.590 61.300 0.116 0.000 1.365 291 I CB 0.610 38.646 38.000 0.060 0.000 1.407 291 I HN -0.045 nan 8.210 nan 0.000 0.509 292 D N 5.817 126.351 120.400 0.223 0.000 2.372 292 D HA 0.110 4.683 4.640 -0.110 0.000 0.243 292 D C -0.660 175.936 176.300 0.493 0.000 1.121 292 D CA 0.323 54.531 54.000 0.346 0.000 0.898 292 D CB 1.019 42.030 40.800 0.351 0.000 1.202 292 D HN 0.229 nan 8.370 nan 0.000 0.428 293 F N 2.752 122.862 119.950 0.268 0.000 2.532 293 F HA 0.260 4.720 4.527 -0.111 0.000 0.365 293 F C -1.586 174.240 175.800 0.043 0.000 1.112 293 F CA -0.815 57.316 58.000 0.217 0.000 1.082 293 F CB 0.255 39.361 39.000 0.177 0.000 1.319 293 F HN 0.126 nan 8.300 nan 0.000 0.457 294 Y N 3.732 123.888 120.300 -0.240 0.000 2.328 294 Y HA 0.586 5.071 4.550 -0.109 0.000 0.333 294 Y C 0.499 176.165 175.900 -0.391 0.000 0.958 294 Y CA -0.376 57.565 58.100 -0.265 0.000 1.167 294 Y CB 1.953 40.349 38.460 -0.107 0.000 1.151 294 Y HN 0.587 nan 8.280 nan 0.000 0.470 295 T N 1.003 115.343 114.554 -0.357 0.000 2.630 295 T HA 0.747 5.030 4.350 -0.110 0.000 0.300 295 T C -1.208 173.407 174.700 -0.141 0.000 1.261 295 T CA -0.248 61.685 62.100 -0.278 0.000 1.060 295 T CB 0.852 69.444 68.868 -0.460 0.000 1.670 295 T HN 0.559 nan 8.240 nan 0.000 0.473 296 S N -0.046 115.647 115.700 -0.012 0.000 2.625 296 S HA 0.835 5.239 4.470 -0.110 0.000 0.271 296 S C -1.583 173.151 174.600 0.223 0.000 1.161 296 S CA -0.791 57.451 58.200 0.069 0.000 0.820 296 S CB 1.484 64.716 63.200 0.052 0.000 1.137 296 S HN 1.001 nan 8.310 nan 0.000 0.470 297 I N 1.491 122.186 120.570 0.208 0.000 2.692 297 I HA 0.547 4.651 4.170 -0.110 0.000 0.293 297 I C -0.457 175.735 176.117 0.126 0.000 1.200 297 I CA -0.350 61.086 61.300 0.227 0.000 1.036 297 I CB 2.293 40.492 38.000 0.332 0.000 1.258 297 I HN 1.075 nan 8.210 nan 0.000 0.421 298 T N 2.835 117.449 114.554 0.100 0.000 2.899 298 T HA 0.317 4.600 4.350 -0.110 0.000 0.284 298 T C 1.082 175.840 174.700 0.095 0.000 1.004 298 T CA -0.460 61.686 62.100 0.076 0.000 1.043 298 T CB 1.625 70.529 68.868 0.059 0.000 1.013 298 T HN 0.825 nan 8.240 nan 0.000 0.518 299 R N 0.914 121.466 120.500 0.088 0.000 2.091 299 R HA -0.121 4.153 4.340 -0.110 0.000 0.238 299 R C 2.479 178.868 176.300 0.149 0.000 1.136 299 R CA 1.594 57.775 56.100 0.136 0.000 0.959 299 R CB -1.048 29.309 30.300 0.096 0.000 0.856 299 R HN 0.851 nan 8.270 nan 0.000 0.437 300 A N 1.087 123.956 122.820 0.080 0.000 1.917 300 A HA -0.239 4.015 4.320 -0.110 0.000 0.219 300 A C 2.174 179.765 177.584 0.012 0.000 1.182 300 A CA 1.813 53.875 52.037 0.042 0.000 0.633 300 A CB -0.554 18.461 19.000 0.024 0.000 0.819 300 A HN 0.334 nan 8.150 nan 0.000 0.448 301 R N -1.089 119.421 120.500 0.015 0.000 2.092 301 R HA -0.066 4.207 4.340 -0.110 0.000 0.231 301 R C 1.749 177.995 176.300 -0.090 0.000 1.119 301 R CA 1.727 57.793 56.100 -0.057 0.000 0.970 301 R CB -0.989 29.273 30.300 -0.064 0.000 0.864 301 R HN 0.489 nan 8.270 nan 0.000 0.440 302 F N 1.490 121.363 119.950 -0.128 0.000 2.102 302 F HA -0.111 4.347 4.527 -0.115 0.000 0.298 302 F C 1.674 177.388 175.800 -0.143 0.000 1.105 302 F CA 1.986 59.914 58.000 -0.120 0.000 1.239 302 F CB -0.309 38.680 39.000 -0.019 0.000 0.991 302 F HN 0.142 nan 8.300 nan 0.000 0.474 303 E N 0.077 120.165 120.200 -0.186 0.000 2.058 303 E HA -0.251 4.032 4.350 -0.110 0.000 0.194 303 E C 2.110 178.484 176.600 -0.377 0.000 0.997 303 E CA 1.795 58.045 56.400 -0.249 0.000 0.801 303 E CB -0.294 29.416 29.700 0.015 0.000 0.746 303 E HN 0.571 nan 8.360 nan 0.000 0.450 304 E N 0.705 120.758 120.200 -0.245 0.000 2.085 304 E HA -0.187 4.096 4.350 -0.110 0.000 0.194 304 E C 2.167 178.587 176.600 -0.300 0.000 0.994 304 E CA 0.821 57.087 56.400 -0.225 0.000 0.801 304 E CB -0.111 29.502 29.700 -0.144 0.000 0.743 304 E HN 0.215 nan 8.360 nan 0.000 0.453 305 L N 0.452 121.461 121.223 -0.356 0.000 2.187 305 L HA -0.198 4.076 4.340 -0.110 0.000 0.213 305 L C 0.999 177.605 176.870 -0.440 0.000 1.100 305 L CA 1.148 55.775 54.840 -0.354 0.000 0.765 305 L CB -0.179 41.665 42.059 -0.358 0.000 0.904 305 L HN 0.137 nan 8.230 nan 0.000 0.437 306 N N -1.571 116.695 118.700 -0.724 0.000 2.200 306 N HA 0.191 4.864 4.740 -0.110 0.000 0.224 306 N C 1.392 176.307 175.510 -0.992 0.000 1.179 306 N CA 0.407 52.861 53.050 -0.994 0.000 0.877 306 N CB 0.620 38.019 38.487 -1.813 0.000 1.072 306 N HN 0.107 nan 8.380 nan 0.000 0.519 307 A N 1.535 124.001 122.820 -0.589 0.000 1.883 307 A HA -0.240 4.014 4.320 -0.110 0.000 0.217 307 A C 1.911 179.365 177.584 -0.217 0.000 1.186 307 A CA 1.939 53.760 52.037 -0.360 0.000 0.624 307 A CB -0.434 18.442 19.000 -0.206 0.000 0.822 307 A HN 0.479 nan 8.150 nan 0.000 0.444 308 D N 0.508 120.798 120.400 -0.183 0.000 2.117 308 D HA -0.184 4.389 4.640 -0.110 0.000 0.197 308 D C 1.893 178.160 176.300 -0.055 0.000 0.987 308 D CA 1.496 55.441 54.000 -0.092 0.000 0.829 308 D CB -0.751 40.004 40.800 -0.076 0.000 0.961 308 D HN 0.495 nan 8.370 nan 0.000 0.460 309 L N -0.871 120.293 121.223 -0.099 0.000 2.056 309 L HA -0.103 4.171 4.340 -0.110 0.000 0.207 309 L C 2.738 179.700 176.870 0.153 0.000 1.078 309 L CA 0.726 55.590 54.840 0.041 0.000 0.749 309 L CB -0.453 41.687 42.059 0.135 0.000 0.901 309 L HN -0.106 nan 8.230 nan 0.000 0.433 310 F N 0.696 120.563 119.950 -0.137 0.000 2.075 310 F HA -0.154 4.305 4.527 -0.112 0.000 0.297 310 F C 2.776 178.523 175.800 -0.087 0.000 1.113 310 F CA 1.126 59.025 58.000 -0.169 0.000 1.218 310 F CB -1.078 37.771 39.000 -0.251 0.000 0.984 310 F HN -0.021 nan 8.300 nan 0.000 0.472 311 R N -0.136 120.440 120.500 0.128 0.000 2.105 311 R HA -0.126 4.148 4.340 -0.110 0.000 0.239 311 R C 2.496 178.835 176.300 0.065 0.000 1.135 311 R CA 1.195 57.338 56.100 0.072 0.000 0.967 311 R CB -1.166 29.159 30.300 0.042 0.000 0.861 311 R HN 0.381 nan 8.270 nan 0.000 0.442 312 G N 0.616 109.454 108.800 0.065 0.000 2.462 312 G HA2 -0.294 3.599 3.960 -0.110 0.000 0.220 312 G HA3 -0.294 3.599 3.960 -0.110 0.000 0.220 312 G C 1.486 176.440 174.900 0.090 0.000 1.121 312 G CA 1.361 46.503 45.100 0.069 0.000 0.758 312 G HN 0.476 nan 8.290 nan 0.000 0.559 313 T N -0.328 114.258 114.554 0.054 0.000 2.929 313 T HA 0.006 4.290 4.350 -0.110 0.000 0.271 313 T C 2.282 177.134 174.700 0.253 0.000 1.085 313 T CA 0.916 63.033 62.100 0.029 0.000 1.125 313 T CB -0.238 68.502 68.868 -0.214 0.000 0.874 313 T HN 0.247 nan 8.240 nan 0.000 0.494 314 L N 0.558 121.838 121.223 0.095 0.000 2.313 314 L HA 0.032 4.306 4.340 -0.110 0.000 0.214 314 L C 2.500 179.330 176.870 -0.067 0.000 1.119 314 L CA 0.831 55.612 54.840 -0.100 0.000 0.809 314 L CB -0.525 41.422 42.059 -0.186 0.000 0.933 314 L HN 0.167 nan 8.230 nan 0.000 0.449 315 D N 0.638 121.071 120.400 0.056 0.000 2.092 315 D HA -0.131 4.443 4.640 -0.110 0.000 0.193 315 D C -0.391 175.950 176.300 0.070 0.000 0.994 315 D CA 1.410 55.452 54.000 0.069 0.000 0.828 315 D CB -1.424 39.423 40.800 0.079 0.000 0.963 315 D HN 0.250 nan 8.370 nan 0.000 0.450 316 P HA -0.065 nan 4.420 nan 0.000 0.220 316 P C 1.713 179.023 177.300 0.018 0.000 1.148 316 P CA 0.544 63.670 63.100 0.043 0.000 0.803 316 P CB 0.126 31.824 31.700 -0.003 0.000 0.782 317 V N 0.271 120.209 119.914 0.041 0.000 2.343 317 V HA -0.245 3.809 4.120 -0.110 0.000 0.247 317 V C 2.267 178.389 176.094 0.048 0.000 1.051 317 V CA 1.822 64.133 62.300 0.018 0.000 1.036 317 V CB -1.179 30.543 31.823 -0.169 0.000 0.654 317 V HN 0.188 nan 8.190 nan 0.000 0.451 318 E N 0.144 120.371 120.200 0.045 0.000 2.077 318 E HA -0.270 4.014 4.350 -0.110 0.000 0.193 318 E C 2.292 178.954 176.600 0.103 0.000 0.989 318 E CA 1.423 57.917 56.400 0.156 0.000 0.800 318 E CB -0.183 29.620 29.700 0.171 0.000 0.746 318 E HN 0.544 nan 8.360 nan 0.000 0.452 319 K N 0.899 121.339 120.400 0.067 0.000 2.026 319 K HA -0.167 4.087 4.320 -0.110 0.000 0.208 319 K C 2.181 178.811 176.600 0.049 0.000 1.048 319 K CA 1.255 57.571 56.287 0.048 0.000 0.929 319 K CB -0.133 32.384 32.500 0.028 0.000 0.713 319 K HN 0.079 nan 8.250 nan 0.000 0.439 320 A N 1.403 124.252 122.820 0.048 0.000 1.883 320 A HA -0.151 4.103 4.320 -0.110 0.000 0.217 320 A C 2.162 179.798 177.584 0.086 0.000 1.186 320 A CA 1.464 53.535 52.037 0.056 0.000 0.624 320 A CB -0.688 18.343 19.000 0.052 0.000 0.822 320 A HN 0.343 nan 8.150 nan 0.000 0.444 321 L N -0.412 120.883 121.223 0.119 0.000 2.012 321 L HA -0.243 4.031 4.340 -0.110 0.000 0.210 321 L C 2.878 179.803 176.870 0.092 0.000 1.073 321 L CA 2.004 56.923 54.840 0.132 0.000 0.748 321 L CB -0.481 41.681 42.059 0.172 0.000 0.891 321 L HN 0.621 nan 8.230 nan 0.000 0.431 322 R N -0.382 120.165 120.500 0.078 0.000 2.115 322 R HA -0.140 4.134 4.340 -0.110 0.000 0.230 322 R C 1.453 177.782 176.300 0.049 0.000 1.111 322 R CA 1.699 57.833 56.100 0.057 0.000 0.976 322 R CB -0.446 29.884 30.300 0.050 0.000 0.870 322 R HN 0.247 nan 8.270 nan 0.000 0.445 323 D N 1.200 121.629 120.400 0.049 0.000 2.224 323 D HA -0.018 4.556 4.640 -0.110 0.000 0.205 323 D C 1.591 177.918 176.300 0.046 0.000 0.965 323 D CA 1.466 55.491 54.000 0.042 0.000 0.852 323 D CB 0.056 40.878 40.800 0.036 0.000 0.947 323 D HN 0.468 nan 8.370 nan 0.000 0.494 324 A N 0.611 123.465 122.820 0.057 0.000 2.208 324 A HA -0.022 4.232 4.320 -0.110 0.000 0.209 324 A C 0.562 178.180 177.584 0.056 0.000 1.161 324 A CA 0.076 52.149 52.037 0.060 0.000 0.782 324 A CB -0.306 18.739 19.000 0.075 0.000 0.816 324 A HN 0.171 nan 8.150 nan 0.000 0.477 325 K N -0.976 119.455 120.400 0.052 0.000 3.150 325 K HA -0.171 4.082 4.320 -0.110 0.000 0.267 325 K C -0.942 175.688 176.600 0.050 0.000 1.028 325 K CA 0.761 57.075 56.287 0.045 0.000 0.753 325 K CB -2.321 30.201 32.500 0.036 0.000 1.288 325 K HN 0.501 nan 8.250 nan 0.000 0.473 326 L N 0.249 121.510 121.223 0.063 0.000 2.381 326 L HA 0.357 4.631 4.340 -0.110 0.000 0.268 326 L C 0.135 177.048 176.870 0.070 0.000 0.997 326 L CA -1.092 53.789 54.840 0.069 0.000 0.818 326 L CB 1.953 44.067 42.059 0.092 0.000 1.310 326 L HN 0.075 nan 8.230 nan 0.000 0.416 327 D N 0.872 121.304 120.400 0.052 0.000 2.329 327 D HA 0.123 4.696 4.640 -0.110 0.000 0.246 327 D C 0.941 177.287 176.300 0.077 0.000 1.111 327 D CA -0.235 53.788 54.000 0.038 0.000 0.941 327 D CB 1.222 42.027 40.800 0.008 0.000 1.169 327 D HN 0.389 nan 8.370 nan 0.000 0.441 328 K N 0.209 120.638 120.400 0.049 0.000 2.089 328 K HA -0.197 4.057 4.320 -0.110 0.000 0.210 328 K C 1.888 178.617 176.600 0.214 0.000 1.048 328 K CA 1.700 58.069 56.287 0.137 0.000 0.926 328 K CB -0.253 32.148 32.500 -0.165 0.000 0.714 328 K HN 0.501 nan 8.250 nan 0.000 0.448 329 S N 0.660 116.405 115.700 0.075 0.000 2.547 329 S HA -0.123 4.281 4.470 -0.110 0.000 0.235 329 S C 1.599 176.190 174.600 -0.015 0.000 0.980 329 S CA 0.762 58.982 58.200 0.034 0.000 0.941 329 S CB -0.041 63.156 63.200 -0.006 0.000 0.763 329 S HN 0.313 nan 8.310 nan 0.000 0.532 330 Q N 0.064 119.869 119.800 0.008 0.000 2.392 330 Q HA 0.292 4.565 4.340 -0.110 0.000 0.203 330 Q C -0.322 175.640 176.000 -0.064 0.000 0.917 330 Q CA -0.050 55.725 55.803 -0.046 0.000 0.939 330 Q CB 0.237 28.983 28.738 0.013 0.000 1.063 330 Q HN 0.501 nan 8.270 nan 0.000 0.516 331 I N 1.393 121.970 120.570 0.012 0.000 2.436 331 I HA -0.008 4.096 4.170 -0.110 0.000 0.289 331 I C 0.798 176.859 176.117 -0.093 0.000 1.083 331 I CA 0.410 61.718 61.300 0.013 0.000 1.372 331 I CB 0.564 38.581 38.000 0.028 0.000 1.408 331 I HN 0.163 nan 8.210 nan 0.000 0.516 332 H N 3.652 122.700 119.070 -0.036 0.000 2.333 332 H HA 0.066 4.555 4.556 -0.111 0.000 0.302 332 H C -0.186 175.088 175.328 -0.089 0.000 1.075 332 H CA 1.170 57.189 56.048 -0.049 0.000 1.348 332 H CB 0.293 30.033 29.762 -0.037 0.000 1.393 332 H HN 0.520 nan 8.280 nan 0.000 0.509 333 D N 0.053 120.464 120.400 0.018 0.000 2.879 333 D HA 0.316 4.890 4.640 -0.110 0.000 0.236 333 D C -0.566 175.639 176.300 -0.157 0.000 1.171 333 D CA -0.341 53.610 54.000 -0.082 0.000 0.868 333 D CB 2.788 43.551 40.800 -0.061 0.000 1.598 333 D HN 0.058 nan 8.370 nan 0.000 0.497 334 I N 1.157 121.585 120.570 -0.238 0.000 2.378 334 I HA 0.328 4.432 4.170 -0.110 0.000 0.291 334 I C -0.323 175.664 176.117 -0.216 0.000 0.992 334 I CA -0.962 60.183 61.300 -0.259 0.000 1.154 334 I CB 2.001 39.756 38.000 -0.408 0.000 1.315 334 I HN -0.053 nan 8.210 nan 0.000 0.448 335 V N 6.995 126.831 119.914 -0.131 0.000 2.448 335 V HA 0.401 4.455 4.120 -0.110 0.000 0.295 335 V C -0.001 176.098 176.094 0.009 0.000 1.025 335 V CA -0.652 61.561 62.300 -0.144 0.000 0.859 335 V CB 1.931 33.696 31.823 -0.097 0.000 0.988 335 V HN 0.486 nan 8.190 nan 0.000 0.431 336 L N 5.419 126.646 121.223 0.006 0.000 2.281 336 L HA 0.622 4.896 4.340 -0.110 0.000 0.285 336 L C -0.533 176.427 176.870 0.150 0.000 1.074 336 L CA -0.307 54.602 54.840 0.115 0.000 0.817 336 L CB 1.391 43.487 42.059 0.062 0.000 1.168 336 L HN 0.384 nan 8.230 nan 0.000 0.434 337 V N 1.613 121.639 119.914 0.187 0.000 2.876 337 V HA 0.892 4.946 4.120 -0.110 0.000 0.312 337 V C 0.175 176.355 176.094 0.144 0.000 1.085 337 V CA -0.534 61.853 62.300 0.145 0.000 0.945 337 V CB 1.821 33.715 31.823 0.118 0.000 1.017 337 V HN 0.977 nan 8.190 nan 0.000 0.428 338 G N 2.233 111.097 108.800 0.106 0.000 2.895 338 G HA2 0.187 4.081 3.960 -0.110 0.000 0.686 338 G HA3 0.187 4.081 3.960 -0.110 0.000 0.686 338 G C 0.701 175.655 174.900 0.090 0.000 1.108 338 G CA -0.065 45.094 45.100 0.099 0.000 0.761 338 G HN 1.489 nan 8.290 nan 0.000 0.611 339 G N 0.270 109.103 108.800 0.055 0.000 2.450 339 G HA2 -0.013 3.881 3.960 -0.110 0.000 0.220 339 G HA3 -0.013 3.881 3.960 -0.110 0.000 0.220 339 G C 2.012 176.955 174.900 0.071 0.000 1.130 339 G CA 2.005 47.120 45.100 0.025 0.000 0.760 339 G HN 1.392 nan 8.290 nan 0.000 0.557 340 S N 0.317 116.094 115.700 0.128 0.000 2.481 340 S HA -0.088 4.316 4.470 -0.110 0.000 0.231 340 S C 2.478 177.163 174.600 0.142 0.000 0.996 340 S CA 1.486 59.805 58.200 0.199 0.000 0.942 340 S CB -0.263 63.131 63.200 0.323 0.000 0.768 340 S HN 0.707 nan 8.310 nan 0.000 0.520 341 T N 0.090 114.728 114.554 0.141 0.000 3.163 341 T HA 0.116 4.400 4.350 -0.110 0.000 0.260 341 T C 1.419 176.141 174.700 0.037 0.000 1.156 341 T CA 0.223 62.395 62.100 0.120 0.000 1.072 341 T CB -0.225 68.765 68.868 0.202 0.000 0.937 341 T HN 0.261 nan 8.240 nan 0.000 0.528 342 R N 0.392 120.911 120.500 0.031 0.000 2.235 342 R HA 0.235 4.508 4.340 -0.110 0.000 0.213 342 R C 0.502 176.788 176.300 -0.022 0.000 1.059 342 R CA 0.265 56.367 56.100 0.003 0.000 0.997 342 R CB -0.352 29.951 30.300 0.005 0.000 0.884 342 R HN 0.482 nan 8.270 nan 0.000 0.462 343 I N 2.856 123.401 120.570 -0.041 0.000 2.581 343 I HA -0.021 4.082 4.170 -0.110 0.000 0.285 343 I C -1.471 174.573 176.117 -0.121 0.000 1.129 343 I CA -1.405 59.845 61.300 -0.084 0.000 1.397 343 I CB 0.852 38.727 38.000 -0.208 0.000 1.399 343 I HN -0.193 nan 8.210 nan 0.000 0.537 344 P HA -0.221 nan 4.420 nan 0.000 0.216 344 P C 1.529 178.773 177.300 -0.095 0.000 1.153 344 P CA 1.155 64.218 63.100 -0.062 0.000 0.858 344 P CB 0.198 31.886 31.700 -0.021 0.000 0.789 345 K N -0.138 120.193 120.400 -0.115 0.000 2.063 345 K HA -0.122 4.132 4.320 -0.110 0.000 0.208 345 K C 1.950 178.417 176.600 -0.222 0.000 1.048 345 K CA 1.433 57.644 56.287 -0.126 0.000 0.928 345 K CB -1.130 31.341 32.500 -0.049 0.000 0.713 345 K HN -0.033 nan 8.250 nan 0.000 0.442 346 I N 1.200 121.534 120.570 -0.394 0.000 2.226 346 I HA -0.272 3.832 4.170 -0.110 0.000 0.245 346 I C 2.222 178.182 176.117 -0.262 0.000 1.100 346 I CA 1.546 62.630 61.300 -0.361 0.000 1.374 346 I CB -1.082 36.691 38.000 -0.379 0.000 1.057 346 I HN 0.395 nan 8.210 nan 0.000 0.413 347 Q N 0.415 120.092 119.800 -0.205 0.000 2.084 347 Q HA -0.249 4.024 4.340 -0.110 0.000 0.202 347 Q C 2.278 178.204 176.000 -0.123 0.000 0.978 347 Q CA 1.607 57.310 55.803 -0.166 0.000 0.844 347 Q CB -0.180 28.492 28.738 -0.110 0.000 0.898 347 Q HN 0.449 nan 8.270 nan 0.000 0.426 348 K N 1.016 121.360 120.400 -0.093 0.000 2.057 348 K HA -0.143 4.110 4.320 -0.110 0.000 0.207 348 K C 2.054 178.633 176.600 -0.035 0.000 1.049 348 K CA 0.837 57.094 56.287 -0.050 0.000 0.931 348 K CB -0.066 32.413 32.500 -0.035 0.000 0.714 348 K HN 0.120 nan 8.250 nan 0.000 0.440 349 L N 0.805 121.992 121.223 -0.059 0.000 2.042 349 L HA -0.224 4.050 4.340 -0.110 0.000 0.210 349 L C 2.505 179.374 176.870 -0.002 0.000 1.076 349 L CA 0.797 55.621 54.840 -0.026 0.000 0.749 349 L CB -0.384 41.647 42.059 -0.046 0.000 0.893 349 L HN 0.266 nan 8.230 nan 0.000 0.432 350 L N -0.527 120.638 121.223 -0.096 0.000 2.072 350 L HA -0.208 4.066 4.340 -0.110 0.000 0.205 350 L C 2.579 179.548 176.870 0.165 0.000 1.079 350 L CA 1.633 56.439 54.840 -0.057 0.000 0.752 350 L CB -0.537 41.285 42.059 -0.394 0.000 0.906 350 L HN 0.266 nan 8.230 nan 0.000 0.436 351 Q N -0.847 118.990 119.800 0.061 0.000 2.084 351 Q HA -0.240 4.034 4.340 -0.110 0.000 0.202 351 Q C 1.648 177.725 176.000 0.129 0.000 0.978 351 Q CA 2.045 57.906 55.803 0.097 0.000 0.844 351 Q CB -0.052 28.697 28.738 0.017 0.000 0.898 351 Q HN 0.508 nan 8.270 nan 0.000 0.426 352 D N -0.123 120.331 120.400 0.090 0.000 2.117 352 D HA -0.158 4.415 4.640 -0.110 0.000 0.197 352 D C 1.464 177.808 176.300 0.073 0.000 0.987 352 D CA 0.905 54.945 54.000 0.067 0.000 0.829 352 D CB -0.396 40.432 40.800 0.046 0.000 0.961 352 D HN 0.301 nan 8.370 nan 0.000 0.460 353 F N 0.088 120.012 119.950 -0.043 0.000 2.161 353 F HA -0.159 4.305 4.527 -0.104 0.000 0.300 353 F C 1.366 177.003 175.800 -0.271 0.000 1.089 353 F CA 1.131 59.039 58.000 -0.153 0.000 1.282 353 F CB -0.142 38.752 39.000 -0.177 0.000 1.010 353 F HN -0.152 nan 8.300 nan 0.000 0.485 354 F N 1.375 121.389 119.950 0.107 0.000 2.663 354 F HA 0.192 4.651 4.527 -0.113 0.000 0.299 354 F C 0.461 176.235 175.800 -0.044 0.000 1.143 354 F CA -0.104 57.902 58.000 0.010 0.000 1.387 354 F CB -1.385 37.661 39.000 0.078 0.000 1.019 354 F HN -0.027 nan 8.300 nan 0.000 0.523 355 N N 0.448 119.164 118.700 0.027 0.000 2.725 355 N HA -0.213 4.461 4.740 -0.110 0.000 0.251 355 N C 1.075 176.604 175.510 0.032 0.000 1.031 355 N CA 0.646 53.695 53.050 -0.002 0.000 0.720 355 N CB -1.282 37.177 38.487 -0.046 0.000 0.930 355 N HN 0.594 nan 8.380 nan 0.000 0.543 356 G N -1.052 107.780 108.800 0.054 0.000 2.175 356 G HA2 -0.390 3.504 3.960 -0.110 0.000 0.244 356 G HA3 -0.390 3.504 3.960 -0.110 0.000 0.244 356 G C 0.095 175.014 174.900 0.032 0.000 0.982 356 G CA 0.312 45.433 45.100 0.035 0.000 0.641 356 G HN 0.623 nan 8.290 nan 0.000 0.527 357 K N 1.172 121.607 120.400 0.059 0.000 2.451 357 K HA 0.217 4.471 4.320 -0.110 0.000 0.280 357 K C 0.411 176.997 176.600 -0.023 0.000 1.020 357 K CA -0.147 56.150 56.287 0.017 0.000 1.008 357 K CB 0.293 32.804 32.500 0.019 0.000 0.917 357 K HN 0.199 nan 8.250 nan 0.000 0.478 358 E N 3.394 123.568 120.200 -0.044 0.000 2.398 358 E HA 0.042 4.326 4.350 -0.110 0.000 0.263 358 E C -0.157 176.382 176.600 -0.102 0.000 1.046 358 E CA 0.079 56.444 56.400 -0.059 0.000 0.908 358 E CB 0.571 30.241 29.700 -0.050 0.000 0.963 358 E HN 0.428 nan 8.360 nan 0.000 0.431 359 L N 2.365 123.524 121.223 -0.106 0.000 2.325 359 L HA 0.314 4.588 4.340 -0.110 0.000 0.278 359 L C 0.563 177.331 176.870 -0.170 0.000 1.023 359 L CA -0.801 53.950 54.840 -0.148 0.000 0.811 359 L CB 0.905 42.887 42.059 -0.129 0.000 1.249 359 L HN 0.170 nan 8.230 nan 0.000 0.431 360 N N 3.471 122.006 118.700 -0.275 0.000 2.402 360 N HA 0.082 4.755 4.740 -0.110 0.000 0.252 360 N C 0.165 175.487 175.510 -0.312 0.000 1.118 360 N CA 0.033 52.809 53.050 -0.456 0.000 0.945 360 N CB 0.896 38.808 38.487 -0.958 0.000 1.147 360 N HN 0.662 nan 8.380 nan 0.000 0.495 361 K N -1.029 119.330 120.400 -0.068 0.000 2.603 361 K HA 0.062 4.316 4.320 -0.110 0.000 0.202 361 K C 0.956 177.629 176.600 0.123 0.000 1.279 361 K CA -0.240 56.082 56.287 0.058 0.000 1.056 361 K CB -0.080 32.420 32.500 0.000 0.000 1.062 361 K HN 0.208 nan 8.250 nan 0.000 0.606 362 S N 1.003 116.811 115.700 0.181 0.000 2.419 362 S HA 0.009 4.413 4.470 -0.110 0.000 0.233 362 S C 0.984 175.612 174.600 0.047 0.000 1.016 362 S CA 0.164 58.431 58.200 0.110 0.000 0.974 362 S CB -0.639 62.629 63.200 0.113 0.000 0.786 362 S HN 0.331 nan 8.310 nan 0.000 0.492 363 I N 3.193 123.779 120.570 0.027 0.000 2.352 363 I HA 0.155 4.259 4.170 -0.110 0.000 0.290 363 I C -0.363 175.746 176.117 -0.013 0.000 1.036 363 I CA -0.687 60.532 61.300 -0.135 0.000 1.336 363 I CB 0.327 38.004 38.000 -0.539 0.000 1.407 363 I HN 0.062 nan 8.210 nan 0.000 0.497 364 N N 9.008 127.704 118.700 -0.006 0.000 2.236 364 N HA -0.078 4.596 4.740 -0.110 0.000 0.274 364 N C -1.659 173.867 175.510 0.026 0.000 1.339 364 N CA -0.605 52.453 53.050 0.013 0.000 0.845 364 N CB 0.329 38.820 38.487 0.007 0.000 1.091 364 N HN 0.367 nan 8.380 nan 0.000 0.489 365 P HA -0.138 nan 4.420 nan 0.000 0.218 365 P C 0.705 178.038 177.300 0.055 0.000 1.148 365 P CA 1.121 64.263 63.100 0.070 0.000 0.822 365 P CB 0.181 31.930 31.700 0.083 0.000 0.784 366 D N -0.501 119.916 120.400 0.029 0.000 2.378 366 D HA -0.141 4.433 4.640 -0.110 0.000 0.227 366 D C 1.109 177.422 176.300 0.022 0.000 1.012 366 D CA 0.859 54.867 54.000 0.014 0.000 0.905 366 D CB -0.617 40.160 40.800 -0.039 0.000 0.895 366 D HN 0.308 nan 8.370 nan 0.000 0.532 367 E N -0.364 119.855 120.200 0.031 0.000 2.490 367 E HA 0.292 4.576 4.350 -0.110 0.000 0.209 367 E C 1.867 178.513 176.600 0.077 0.000 0.971 367 E CA 0.256 56.686 56.400 0.050 0.000 0.988 367 E CB 0.490 30.222 29.700 0.054 0.000 1.029 367 E HN 0.246 nan 8.360 nan 0.000 0.496 368 A N 1.230 124.078 122.820 0.047 0.000 1.940 368 A HA -0.147 4.107 4.320 -0.110 0.000 0.219 368 A C 2.386 180.008 177.584 0.064 0.000 1.176 368 A CA 1.159 53.207 52.037 0.019 0.000 0.631 368 A CB -0.580 18.444 19.000 0.040 0.000 0.814 368 A HN 0.103 nan 8.150 nan 0.000 0.446 369 V N -0.265 119.683 119.914 0.057 0.000 2.295 369 V HA -0.238 3.815 4.120 -0.110 0.000 0.246 369 V C 3.071 179.193 176.094 0.045 0.000 1.049 369 V CA 1.951 64.274 62.300 0.037 0.000 1.024 369 V CB -1.236 30.593 31.823 0.011 0.000 0.648 369 V HN 0.619 nan 8.190 nan 0.000 0.447 370 A N -1.039 121.813 122.820 0.054 0.000 1.908 370 A HA -0.284 3.970 4.320 -0.110 0.000 0.218 370 A C 2.155 179.786 177.584 0.077 0.000 1.181 370 A CA 2.138 54.203 52.037 0.047 0.000 0.627 370 A CB -0.821 18.201 19.000 0.036 0.000 0.818 370 A HN 0.615 nan 8.150 nan 0.000 0.445 371 Y N 0.763 121.047 120.300 -0.026 0.000 2.081 371 Y HA -0.172 4.309 4.550 -0.115 0.000 0.280 371 Y C 2.559 178.446 175.900 -0.023 0.000 1.163 371 Y CA 1.726 59.810 58.100 -0.026 0.000 1.135 371 Y CB -0.888 37.534 38.460 -0.062 0.000 0.970 371 Y HN 0.235 nan 8.280 nan 0.000 0.498 372 G N -0.680 108.274 108.800 0.255 0.000 2.418 372 G HA2 -0.242 3.652 3.960 -0.110 0.000 0.217 372 G HA3 -0.242 3.652 3.960 -0.110 0.000 0.217 372 G C 1.833 176.750 174.900 0.029 0.000 1.158 372 G CA 1.031 46.211 45.100 0.132 0.000 0.771 372 G HN 0.625 nan 8.290 nan 0.000 0.545 373 A N 1.194 124.020 122.820 0.010 0.000 1.902 373 A HA 0.237 4.491 4.320 -0.110 0.000 0.217 373 A C 2.814 180.380 177.584 -0.030 0.000 1.181 373 A CA 2.279 54.301 52.037 -0.025 0.000 0.623 373 A CB -0.767 18.219 19.000 -0.024 0.000 0.818 373 A HN 0.781 nan 8.150 nan 0.000 0.443 374 A N -0.617 122.189 122.820 -0.023 0.000 1.902 374 A HA 0.005 4.259 4.320 -0.110 0.000 0.217 374 A C 2.238 179.795 177.584 -0.045 0.000 1.181 374 A CA 1.766 53.787 52.037 -0.028 0.000 0.623 374 A CB -0.921 18.050 19.000 -0.048 0.000 0.818 374 A HN 0.379 nan 8.150 nan 0.000 0.443 375 V N -0.186 119.682 119.914 -0.076 0.000 2.295 375 V HA -0.289 3.765 4.120 -0.110 0.000 0.246 375 V C 2.765 178.739 176.094 -0.201 0.000 1.049 375 V CA 2.410 64.590 62.300 -0.201 0.000 1.024 375 V CB -0.745 31.015 31.823 -0.107 0.000 0.648 375 V HN 0.697 nan 8.190 nan 0.000 0.447 376 Q N 0.480 120.212 119.800 -0.113 0.000 2.096 376 Q HA -0.159 4.115 4.340 -0.110 0.000 0.204 376 Q C 2.135 178.078 176.000 -0.095 0.000 0.982 376 Q CA 2.245 57.987 55.803 -0.101 0.000 0.850 376 Q CB -0.687 27.999 28.738 -0.087 0.000 0.901 376 Q HN 0.599 nan 8.270 nan 0.000 0.422 377 A N 0.240 123.013 122.820 -0.077 0.000 1.908 377 A HA -0.120 4.134 4.320 -0.110 0.000 0.218 377 A C 2.297 179.842 177.584 -0.065 0.000 1.181 377 A CA 2.131 54.135 52.037 -0.056 0.000 0.627 377 A CB -1.252 17.729 19.000 -0.033 0.000 0.818 377 A HN 0.529 nan 8.150 nan 0.000 0.445 378 A N -0.170 122.590 122.820 -0.100 0.000 1.902 378 A HA -0.072 4.181 4.320 -0.110 0.000 0.217 378 A C 2.130 179.629 177.584 -0.141 0.000 1.181 378 A CA 1.482 53.449 52.037 -0.117 0.000 0.623 378 A CB -0.617 18.244 19.000 -0.231 0.000 0.818 378 A HN 0.504 nan 8.150 nan 0.000 0.443 379 I N -0.262 120.201 120.570 -0.178 0.000 2.163 379 I HA -0.286 3.818 4.170 -0.110 0.000 0.243 379 I C 2.261 178.333 176.117 -0.075 0.000 1.085 379 I CA 1.381 62.604 61.300 -0.129 0.000 1.347 379 I CB -0.326 37.602 38.000 -0.120 0.000 1.044 379 I HN 0.286 nan 8.210 nan 0.000 0.408 380 L N 0.176 121.360 121.223 -0.065 0.000 2.291 380 L HA -0.108 4.166 4.340 -0.110 0.000 0.214 380 L C 2.364 179.215 176.870 -0.033 0.000 1.120 380 L CA 1.177 55.991 54.840 -0.042 0.000 0.799 380 L CB -0.485 41.551 42.059 -0.039 0.000 0.925 380 L HN 0.352 nan 8.230 nan 0.000 0.446 381 S N -1.184 114.496 115.700 -0.034 0.000 2.575 381 S HA 0.206 4.610 4.470 -0.110 0.000 0.215 381 S C 1.448 176.036 174.600 -0.019 0.000 0.966 381 S CA 0.286 58.473 58.200 -0.022 0.000 0.911 381 S CB 0.562 63.751 63.200 -0.017 0.000 0.780 381 S HN 0.477 nan 8.310 nan 0.000 0.514 382 G N 1.424 110.208 108.800 -0.027 0.000 2.137 382 G HA2 -0.190 3.704 3.960 -0.110 0.000 0.237 382 G HA3 -0.190 3.704 3.960 -0.110 0.000 0.237 382 G C -0.016 174.877 174.900 -0.012 0.000 1.002 382 G CA 0.247 45.335 45.100 -0.020 0.000 0.702 382 G HN 0.530 nan 8.290 nan 0.000 0.515 383 D N -0.007 120.385 120.400 -0.015 0.000 2.463 383 D HA 0.282 4.856 4.640 -0.110 0.000 0.224 383 D C 0.851 177.166 176.300 0.024 0.000 1.174 383 D CA 0.599 54.611 54.000 0.020 0.000 0.829 383 D CB 0.485 41.310 40.800 0.042 0.000 0.993 383 D HN 0.621 nan 8.370 nan 0.000 0.497 384 K N 0.000 120.369 120.400 -0.051 0.000 2.780 384 K HA 0.000 4.254 4.320 -0.110 0.000 0.191 384 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 384 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543