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 2bup_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGG 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 AVQAAILS 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 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 P HA 0.630 nan 4.420 nan 0.000 0.274 5 P C 0.119 177.429 177.300 0.016 0.000 1.231 5 P CA -0.254 62.853 63.100 0.011 0.000 0.790 5 P CB 1.327 33.036 31.700 0.015 0.000 0.951 6 A N 1.440 124.271 122.820 0.018 0.000 2.295 6 A HA 0.639 4.958 4.320 -0.002 0.000 0.318 6 A C -0.060 177.536 177.584 0.019 0.000 1.134 6 A CA -0.490 51.555 52.037 0.013 0.000 0.827 6 A CB 0.653 19.655 19.000 0.003 0.000 1.136 6 A HN 0.487 nan 8.150 nan 0.000 0.493 7 V N -1.002 118.920 119.914 0.012 0.000 3.046 7 V HA 0.968 5.087 4.120 -0.002 0.000 0.316 7 V C 0.232 176.326 176.094 -0.000 0.000 1.104 7 V CA -0.247 62.060 62.300 0.011 0.000 1.006 7 V CB 1.548 33.379 31.823 0.014 0.000 1.058 7 V HN 1.359 nan 8.190 nan 0.000 0.440 8 G N 1.506 110.303 108.800 -0.004 0.000 2.416 8 G HA2 0.738 4.696 3.960 -0.002 0.000 0.324 8 G HA3 0.738 4.696 3.960 -0.002 0.000 0.324 8 G C -1.071 173.825 174.900 -0.007 0.000 1.194 8 G CA -0.692 44.402 45.100 -0.009 0.000 0.922 8 G HN 0.797 nan 8.290 nan 0.000 0.467 9 I N 1.803 122.368 120.570 -0.008 0.000 2.447 9 I HA 0.201 4.370 4.170 -0.002 0.000 0.287 9 I C -1.229 174.883 176.117 -0.007 0.000 1.023 9 I CA -0.854 60.444 61.300 -0.004 0.000 1.083 9 I CB 2.479 40.478 38.000 -0.002 0.000 1.245 9 I HN 0.368 nan 8.210 nan 0.000 0.434 10 D N 7.064 127.464 120.400 0.001 0.000 2.380 10 D HA 0.188 4.827 4.640 -0.002 0.000 0.230 10 D C -0.792 175.513 176.300 0.008 0.000 1.154 10 D CA -0.361 53.637 54.000 -0.003 0.000 0.859 10 D CB 1.259 42.067 40.800 0.013 0.000 1.045 10 D HN 0.273 nan 8.370 nan 0.000 0.495 11 L N 5.104 126.322 121.223 -0.007 0.000 2.358 11 L HA 0.535 4.874 4.340 -0.002 0.000 0.274 11 L C 0.404 177.279 176.870 0.008 0.000 1.136 11 L CA -0.307 54.537 54.840 0.007 0.000 0.970 11 L CB 0.394 42.456 42.059 0.005 0.000 1.314 11 L HN 0.388 nan 8.230 nan 0.000 0.427 12 G N 2.038 110.861 108.800 0.038 0.000 2.507 12 G HA2 0.388 4.347 3.960 -0.002 0.000 0.271 12 G HA3 0.388 4.347 3.960 -0.002 0.000 0.271 12 G C 0.841 175.782 174.900 0.069 0.000 1.189 12 G CA -0.132 45.001 45.100 0.056 0.000 0.859 12 G HN 0.737 nan 8.290 nan 0.000 0.542 13 G N -0.717 108.132 108.800 0.082 0.000 2.422 13 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.218 13 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.218 13 G C 1.576 176.542 174.900 0.111 0.000 1.146 13 G CA 2.153 47.318 45.100 0.108 0.000 0.769 13 G HN 0.963 nan 8.290 nan 0.000 0.547 14 T N -4.629 109.997 114.554 0.120 0.000 3.019 14 T HA 0.364 4.713 4.350 -0.002 0.000 0.247 14 T C 0.307 174.938 174.700 -0.115 0.000 0.992 14 T CA -0.217 61.924 62.100 0.069 0.000 1.036 14 T CB 0.294 69.243 68.868 0.136 0.000 1.063 14 T HN 0.083 nan 8.240 nan 0.000 0.476 15 Y N 0.942 121.305 120.300 0.105 0.000 2.512 15 Y HA 0.716 5.265 4.550 -0.002 0.000 0.348 15 Y C -0.154 175.778 175.900 0.053 0.000 0.990 15 Y CA -0.979 57.167 58.100 0.078 0.000 1.033 15 Y CB 2.669 41.163 38.460 0.055 0.000 1.259 15 Y HN 0.056 nan 8.280 nan 0.000 0.461 16 S N 0.867 116.685 115.700 0.196 0.000 2.648 16 S HA 0.731 5.199 4.470 -0.002 0.000 0.305 16 S C -1.397 173.265 174.600 0.103 0.000 1.094 16 S CA -0.650 57.618 58.200 0.114 0.000 0.983 16 S CB 1.904 65.143 63.200 0.065 0.000 1.101 16 S HN 0.728 nan 8.310 nan 0.000 0.514 17 C N 1.822 121.159 119.300 0.061 0.000 2.880 17 C HA 0.814 5.273 4.460 -0.002 0.000 0.320 17 C C -1.014 173.986 174.990 0.016 0.000 1.176 17 C CA -0.309 58.732 59.018 0.038 0.000 1.390 17 C CB 0.690 28.453 27.740 0.039 0.000 1.846 17 C HN 0.745 nan 8.230 nan 0.000 0.478 18 V N 5.109 125.021 119.914 -0.003 0.000 2.656 18 V HA 0.980 5.099 4.120 -0.002 0.000 0.307 18 V C 0.104 176.171 176.094 -0.045 0.000 1.051 18 V CA 0.816 63.107 62.300 -0.015 0.000 0.893 18 V CB 1.782 33.599 31.823 -0.010 0.000 0.999 18 V HN 1.335 nan 8.190 nan 0.000 0.426 19 G N 3.370 112.144 108.800 -0.044 0.000 2.605 19 G HA2 0.711 4.670 3.960 -0.002 0.000 0.296 19 G HA3 0.711 4.670 3.960 -0.002 0.000 0.296 19 G C -1.793 173.074 174.900 -0.054 0.000 1.304 19 G CA -0.529 44.522 45.100 -0.082 0.000 0.941 19 G HN 1.216 nan 8.290 nan 0.000 0.475 20 V N 0.567 120.442 119.914 -0.065 0.000 2.808 20 V HA 0.711 4.830 4.120 -0.002 0.000 0.308 20 V C -1.740 174.361 176.094 0.013 0.000 1.099 20 V CA -1.037 61.267 62.300 0.007 0.000 0.920 20 V CB 1.732 33.586 31.823 0.052 0.000 1.014 20 V HN 0.738 nan 8.190 nan 0.000 0.425 21 F N 6.293 126.184 119.950 -0.098 0.000 2.391 21 F HA 0.689 5.215 4.527 -0.002 0.000 0.359 21 F C 0.043 175.794 175.800 -0.082 0.000 1.122 21 F CA 0.232 58.167 58.000 -0.108 0.000 1.120 21 F CB 0.890 39.831 39.000 -0.099 0.000 1.142 21 F HN 0.579 nan 8.300 nan 0.000 0.483 22 Q N 4.401 123.925 119.800 -0.460 0.000 2.379 22 Q HA 0.241 4.580 4.340 -0.002 0.000 0.278 22 Q C -0.903 174.820 176.000 -0.460 0.000 1.068 22 Q CA -1.146 54.423 55.803 -0.391 0.000 0.816 22 Q CB 2.221 30.823 28.738 -0.227 0.000 1.387 22 Q HN 0.848 nan 8.270 nan 0.000 0.413 23 H N 0.511 119.422 119.070 -0.265 0.000 2.713 23 H HA -0.221 4.335 4.556 -0.001 0.000 0.311 23 H C 0.940 176.076 175.328 -0.321 0.000 1.175 23 H CA 0.896 56.817 56.048 -0.212 0.000 1.143 23 H CB -1.265 28.412 29.762 -0.143 0.000 1.434 23 H HN 1.133 nan 8.280 nan 0.000 0.418 24 G N -0.159 108.355 108.800 -0.476 0.000 2.187 24 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.261 24 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.261 24 G C 0.084 174.610 174.900 -0.624 0.000 1.000 24 G CA 0.942 45.760 45.100 -0.470 0.000 0.718 24 G HN 0.592 nan 8.290 nan 0.000 0.519 25 K N -0.852 119.017 120.400 -0.885 0.000 2.464 25 K HA 0.618 4.936 4.320 -0.002 0.000 0.253 25 K C -0.397 175.886 176.600 -0.529 0.000 0.933 25 K CA -1.019 54.984 56.287 -0.472 0.000 0.801 25 K CB 3.028 35.390 32.500 -0.229 0.000 1.271 25 K HN 0.007 nan 8.250 nan 0.000 0.430 26 V N 2.133 121.814 119.914 -0.388 0.000 2.465 26 V HA 0.158 4.277 4.120 -0.002 0.000 0.279 26 V C -0.251 175.622 176.094 -0.368 0.000 1.045 26 V CA -0.276 61.754 62.300 -0.451 0.000 0.938 26 V CB 1.167 32.364 31.823 -1.042 0.000 0.986 26 V HN 0.697 nan 8.190 nan 0.000 0.467 27 E N 5.388 125.430 120.200 -0.263 0.000 2.113 27 E HA 0.362 4.711 4.350 -0.002 0.000 0.273 27 E C -0.844 175.599 176.600 -0.263 0.000 0.924 27 E CA -0.487 55.769 56.400 -0.240 0.000 0.764 27 E CB 0.790 30.355 29.700 -0.225 0.000 1.104 27 E HN 0.425 nan 8.360 nan 0.000 0.406 28 I N 6.264 126.707 120.570 -0.211 0.000 2.396 28 I HA 0.192 4.361 4.170 -0.002 0.000 0.289 28 I C 0.293 176.275 176.117 -0.225 0.000 1.056 28 I CA -0.405 60.798 61.300 -0.161 0.000 1.365 28 I CB 0.365 38.324 38.000 -0.069 0.000 1.407 28 I HN 0.643 nan 8.210 nan 0.000 0.509 29 I N 5.788 126.214 120.570 -0.240 0.000 2.352 29 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 29 I C 0.807 176.835 176.117 -0.149 0.000 1.036 29 I CA -0.392 60.731 61.300 -0.296 0.000 1.336 29 I CB 1.160 38.988 38.000 -0.287 0.000 1.407 29 I HN 0.606 nan 8.210 nan 0.000 0.497 30 A N 5.832 128.575 122.820 -0.130 0.000 2.388 30 A HA 0.349 4.668 4.320 -0.002 0.000 0.257 30 A C 0.163 177.734 177.584 -0.022 0.000 1.095 30 A CA -0.577 51.426 52.037 -0.056 0.000 0.791 30 A CB 0.200 19.176 19.000 -0.040 0.000 1.029 30 A HN 0.851 nan 8.150 nan 0.000 0.489 31 N N 0.907 119.604 118.700 -0.006 0.000 2.381 31 N HA 0.112 4.850 4.740 -0.002 0.000 0.289 31 N C -0.033 175.484 175.510 0.012 0.000 1.288 31 N CA -0.110 52.945 53.050 0.008 0.000 0.960 31 N CB -0.003 38.492 38.487 0.012 0.000 1.116 31 N HN 0.449 nan 8.380 nan 0.000 0.557 32 D N -1.341 119.067 120.400 0.012 0.000 2.263 32 D HA -0.102 4.537 4.640 -0.002 0.000 0.208 32 D C 0.851 177.156 176.300 0.007 0.000 0.971 32 D CA 1.313 55.319 54.000 0.011 0.000 0.867 32 D CB -0.152 40.652 40.800 0.007 0.000 0.929 32 D HN 0.516 nan 8.370 nan 0.000 0.492 33 Q N -0.952 118.851 119.800 0.005 0.000 2.319 33 Q HA 0.354 4.693 4.340 -0.002 0.000 0.202 33 Q C 1.242 177.243 176.000 0.001 0.000 0.896 33 Q CA 0.455 56.260 55.803 0.002 0.000 0.942 33 Q CB 0.651 29.390 28.738 0.001 0.000 1.083 33 Q HN 0.218 nan 8.270 nan 0.000 0.510 34 G N 0.473 109.274 108.800 0.002 0.000 2.143 34 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.249 34 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.249 34 G C -0.287 174.607 174.900 -0.009 0.000 0.981 34 G CA -0.133 44.965 45.100 -0.003 0.000 0.665 34 G HN 0.277 nan 8.290 nan 0.000 0.528 35 N N -0.106 118.591 118.700 -0.005 0.000 2.455 35 N HA 0.402 5.141 4.740 -0.002 0.000 0.280 35 N C 1.280 176.783 175.510 -0.012 0.000 1.055 35 N CA -0.448 52.597 53.050 -0.008 0.000 0.961 35 N CB 1.000 39.493 38.487 0.011 0.000 1.121 35 N HN 0.310 nan 8.380 nan 0.000 0.476 36 R N -0.260 120.223 120.500 -0.028 0.000 2.307 36 R HA 0.009 4.348 4.340 -0.002 0.000 0.199 36 R C 0.454 176.744 176.300 -0.017 0.000 1.000 36 R CA 0.622 56.702 56.100 -0.033 0.000 1.023 36 R CB 0.057 30.332 30.300 -0.042 0.000 0.908 36 R HN 0.649 nan 8.270 nan 0.000 0.473 37 T N -3.285 111.268 114.554 -0.003 0.000 2.896 37 T HA 0.471 4.820 4.350 -0.002 0.000 0.297 37 T C -0.382 174.415 174.700 0.162 0.000 1.108 37 T CA -0.788 61.346 62.100 0.058 0.000 1.004 37 T CB 2.743 71.605 68.868 -0.011 0.000 1.159 37 T HN -0.242 nan 8.240 nan 0.000 0.499 38 T N 3.230 117.928 114.554 0.240 0.000 2.881 38 T HA 0.575 4.923 4.350 -0.002 0.000 0.290 38 T C -2.883 171.921 174.700 0.174 0.000 1.000 38 T CA -1.167 61.051 62.100 0.197 0.000 0.978 38 T CB 1.684 70.604 68.868 0.086 0.000 0.997 38 T HN 0.442 nan 8.240 nan 0.000 0.443 39 P HA 0.120 nan 4.420 nan 0.000 0.265 39 P C -0.293 177.016 177.300 0.014 0.000 1.193 39 P CA -0.075 62.872 63.100 -0.256 0.000 0.765 39 P CB 0.316 31.812 31.700 -0.341 0.000 0.823 40 S N 2.447 118.186 115.700 0.066 0.000 3.983 40 S HA 0.209 4.677 4.470 -0.002 0.000 0.194 40 S C -0.484 174.160 174.600 0.073 0.000 1.464 40 S CA 0.065 58.303 58.200 0.062 0.000 1.021 40 S CB -1.137 62.075 63.200 0.021 0.000 1.424 40 S HN 0.310 nan 8.310 nan 0.000 0.473 41 Y N 0.013 120.256 120.300 -0.094 0.000 2.485 41 Y HA 0.642 5.191 4.550 -0.002 0.000 0.345 41 Y C -0.008 175.815 175.900 -0.127 0.000 0.998 41 Y CA -1.203 56.854 58.100 -0.072 0.000 1.059 41 Y CB 1.543 39.960 38.460 -0.070 0.000 1.234 41 Y HN 0.007 nan 8.280 nan 0.000 0.461 42 V N 1.962 121.843 119.914 -0.056 0.000 2.760 42 V HA 0.898 5.017 4.120 -0.002 0.000 0.309 42 V C -0.762 175.168 176.094 -0.273 0.000 1.077 42 V CA -0.969 61.191 62.300 -0.233 0.000 0.910 42 V CB 1.643 33.261 31.823 -0.340 0.000 1.008 42 V HN 0.873 nan 8.190 nan 0.000 0.424 43 A N 3.691 126.266 122.820 -0.409 0.000 2.454 43 A HA 0.995 5.314 4.320 -0.002 0.000 0.302 43 A C -1.551 175.681 177.584 -0.587 0.000 1.079 43 A CA -0.441 51.426 52.037 -0.283 0.000 0.731 43 A CB 1.485 20.453 19.000 -0.053 0.000 1.299 43 A HN 0.621 nan 8.150 nan 0.000 0.413 44 F N 0.606 120.593 119.950 0.063 0.000 2.529 44 F HA 0.662 5.187 4.527 -0.003 0.000 0.320 44 F C 0.868 176.784 175.800 0.194 0.000 1.118 44 F CA -0.044 58.055 58.000 0.166 0.000 0.915 44 F CB 2.803 41.915 39.000 0.185 0.000 1.161 44 F HN 0.775 nan 8.300 nan 0.000 0.445 45 T N -2.736 112.041 114.554 0.372 0.000 2.693 45 T HA 0.312 4.661 4.350 -0.002 0.000 0.278 45 T C 0.356 175.123 174.700 0.111 0.000 0.994 45 T CA -0.704 61.515 62.100 0.200 0.000 1.033 45 T CB 1.400 70.340 68.868 0.121 0.000 1.342 45 T HN 0.335 nan 8.240 nan 0.000 0.538 46 D N 0.733 121.154 120.400 0.034 0.000 2.263 46 D HA 0.018 4.657 4.640 -0.002 0.000 0.208 46 D C 1.857 178.089 176.300 -0.113 0.000 0.971 46 D CA 2.015 55.986 54.000 -0.047 0.000 0.867 46 D CB -0.086 40.702 40.800 -0.021 0.000 0.929 46 D HN 0.827 nan 8.370 nan 0.000 0.492 47 T N -3.628 110.898 114.554 -0.046 0.000 2.993 47 T HA 0.162 4.511 4.350 -0.002 0.000 0.260 47 T C 0.476 175.221 174.700 0.075 0.000 0.939 47 T CA -0.434 61.644 62.100 -0.036 0.000 0.886 47 T CB 0.901 69.769 68.868 -0.001 0.000 1.209 47 T HN 0.254 nan 8.240 nan 0.000 0.518 48 E N 0.261 120.581 120.200 0.201 0.000 2.454 48 E HA 0.548 4.897 4.350 -0.002 0.000 0.279 48 E C -1.412 175.375 176.600 0.312 0.000 1.029 48 E CA -1.366 55.208 56.400 0.290 0.000 0.831 48 E CB 1.672 31.442 29.700 0.116 0.000 1.405 48 E HN 0.125 nan 8.360 nan 0.000 0.463 49 R N 1.433 121.982 120.500 0.082 0.000 2.387 49 R HA 0.490 4.829 4.340 -0.002 0.000 0.314 49 R C -1.261 174.910 176.300 -0.214 0.000 0.958 49 R CA -0.529 55.428 56.100 -0.238 0.000 0.846 49 R CB 0.812 30.882 30.300 -0.384 0.000 1.147 49 R HN 0.553 nan 8.270 nan 0.000 0.447 50 L N 5.872 126.932 121.223 -0.271 0.000 2.334 50 L HA 0.611 4.950 4.340 -0.002 0.000 0.276 50 L C -0.396 176.350 176.870 -0.207 0.000 1.014 50 L CA -0.925 53.811 54.840 -0.173 0.000 0.815 50 L CB 1.987 43.983 42.059 -0.106 0.000 1.268 50 L HN 0.563 nan 8.230 nan 0.000 0.428 51 I N 1.001 121.490 120.570 -0.135 0.000 2.686 51 I HA 0.663 4.832 4.170 -0.002 0.000 0.295 51 I C 0.653 176.735 176.117 -0.058 0.000 1.114 51 I CA -0.373 60.858 61.300 -0.114 0.000 1.038 51 I CB 1.979 39.905 38.000 -0.123 0.000 1.238 51 I HN 0.813 nan 8.210 nan 0.000 0.420 52 G N 4.316 113.100 108.800 -0.027 0.000 2.531 52 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.274 52 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.274 52 G C 0.470 175.342 174.900 -0.046 0.000 1.159 52 G CA 0.461 45.551 45.100 -0.017 0.000 0.969 52 G HN 0.596 nan 8.290 nan 0.000 0.554 53 D N 0.801 121.179 120.400 -0.037 0.000 2.123 53 D HA -0.018 4.621 4.640 -0.002 0.000 0.196 53 D C 2.832 179.094 176.300 -0.063 0.000 0.992 53 D CA 2.390 56.360 54.000 -0.051 0.000 0.833 53 D CB -0.767 40.022 40.800 -0.019 0.000 0.954 53 D HN 0.853 nan 8.370 nan 0.000 0.455 54 A N 0.879 123.671 122.820 -0.046 0.000 1.978 54 A HA -0.063 4.255 4.320 -0.002 0.000 0.220 54 A C 2.285 179.840 177.584 -0.049 0.000 1.170 54 A CA 2.182 54.193 52.037 -0.043 0.000 0.636 54 A CB -0.462 18.515 19.000 -0.038 0.000 0.810 54 A HN 0.260 nan 8.150 nan 0.000 0.448 55 A N -0.528 122.260 122.820 -0.053 0.000 1.898 55 A HA -0.028 4.290 4.320 -0.002 0.000 0.214 55 A C 2.090 179.648 177.584 -0.043 0.000 1.183 55 A CA 1.661 53.683 52.037 -0.026 0.000 0.622 55 A CB -0.334 18.672 19.000 0.009 0.000 0.824 55 A HN 0.496 nan 8.150 nan 0.000 0.444 56 K N 0.188 120.476 120.400 -0.187 0.000 2.217 56 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 56 K C 1.350 177.819 176.600 -0.218 0.000 1.051 56 K CA 1.287 57.323 56.287 -0.419 0.000 0.952 56 K CB -0.265 31.794 32.500 -0.735 0.000 0.736 56 K HN 0.635 nan 8.250 nan 0.000 0.453 57 N N 0.240 118.864 118.700 -0.127 0.000 2.520 57 N HA -0.150 4.588 4.740 -0.002 0.000 0.185 57 N C 0.717 176.204 175.510 -0.037 0.000 1.068 57 N CA 0.712 53.718 53.050 -0.073 0.000 0.911 57 N CB 0.172 38.628 38.487 -0.051 0.000 0.961 57 N HN 0.326 nan 8.380 nan 0.000 0.446 58 Q N -0.486 119.302 119.800 -0.020 0.000 2.139 58 Q HA 0.177 4.516 4.340 -0.002 0.000 0.219 58 Q C 1.235 177.264 176.000 0.047 0.000 0.805 58 Q CA -0.122 55.689 55.803 0.015 0.000 1.024 58 Q CB -0.227 28.524 28.738 0.021 0.000 1.163 58 Q HN -0.002 nan 8.270 nan 0.000 0.485 59 V N 0.744 120.687 119.914 0.048 0.000 2.324 59 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 59 V C 2.090 178.251 176.094 0.112 0.000 1.060 59 V CA 2.444 64.814 62.300 0.116 0.000 1.042 59 V CB -0.660 31.234 31.823 0.119 0.000 0.650 59 V HN 0.557 nan 8.190 nan 0.000 0.450 60 A N 0.684 123.544 122.820 0.068 0.000 1.933 60 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 60 A C 2.209 179.836 177.584 0.071 0.000 1.175 60 A CA 2.338 54.414 52.037 0.065 0.000 0.628 60 A CB -0.511 18.512 19.000 0.039 0.000 0.814 60 A HN 0.809 nan 8.150 nan 0.000 0.444 61 M N -2.964 116.675 119.600 0.065 0.000 2.509 61 M HA 0.242 4.721 4.480 -0.002 0.000 0.250 61 M C 0.525 176.874 176.300 0.082 0.000 1.132 61 M CA 1.154 56.492 55.300 0.064 0.000 1.080 61 M CB -0.014 32.615 32.600 0.048 0.000 1.408 61 M HN 0.237 nan 8.290 nan 0.000 0.484 62 N N 1.549 120.312 118.700 0.105 0.000 2.672 62 N HA 0.270 5.008 4.740 -0.002 0.000 0.295 62 N C -2.102 173.511 175.510 0.173 0.000 1.924 62 N CA -1.789 51.338 53.050 0.128 0.000 0.851 62 N CB 0.610 39.171 38.487 0.123 0.000 1.281 62 N HN 0.009 nan 8.380 nan 0.000 0.494 63 P HA -0.154 nan 4.420 nan 0.000 0.216 63 P C 1.063 178.524 177.300 0.267 0.000 1.150 63 P CA 1.503 64.742 63.100 0.232 0.000 0.837 63 P CB 0.016 31.830 31.700 0.190 0.000 0.786 64 T N -4.368 110.314 114.554 0.213 0.000 3.055 64 T HA 0.055 4.404 4.350 -0.002 0.000 0.265 64 T C 1.341 176.188 174.700 0.245 0.000 1.111 64 T CA 0.596 62.830 62.100 0.223 0.000 1.118 64 T CB -0.701 68.262 68.868 0.158 0.000 0.909 64 T HN 0.014 nan 8.240 nan 0.000 0.501 65 N N 0.925 119.767 118.700 0.236 0.000 2.200 65 N HA 0.141 4.879 4.740 -0.002 0.000 0.224 65 N C -0.663 175.018 175.510 0.286 0.000 1.179 65 N CA 0.010 53.216 53.050 0.261 0.000 0.877 65 N CB 1.199 39.846 38.487 0.266 0.000 1.072 65 N HN 0.334 nan 8.380 nan 0.000 0.519 66 T N 1.204 115.912 114.554 0.256 0.000 2.772 66 T HA 0.382 4.731 4.350 -0.002 0.000 0.288 66 T C 0.199 174.988 174.700 0.149 0.000 0.994 66 T CA -0.351 61.885 62.100 0.227 0.000 0.951 66 T CB 2.112 71.161 68.868 0.300 0.000 0.933 66 T HN -0.262 nan 8.240 nan 0.000 0.447 67 V N 5.743 125.589 119.914 -0.114 0.000 2.481 67 V HA 0.780 4.899 4.120 -0.002 0.000 0.286 67 V C -0.330 175.471 176.094 -0.488 0.000 1.042 67 V CA -0.701 61.221 62.300 -0.631 0.000 0.928 67 V CB 0.488 31.909 31.823 -0.671 0.000 0.986 67 V HN 0.868 nan 8.190 nan 0.000 0.462 68 F N 0.257 119.791 119.950 -0.693 0.000 2.754 68 F HA 0.718 5.244 4.527 -0.002 0.000 0.320 68 F C 0.078 175.622 175.800 -0.427 0.000 1.156 68 F CA -1.327 56.258 58.000 -0.691 0.000 0.950 68 F CB 0.985 39.322 39.000 -1.106 0.000 1.388 68 F HN 0.401 nan 8.300 nan 0.000 0.485 69 D N -0.276 120.084 120.400 -0.067 0.000 3.012 69 D HA -0.207 4.432 4.640 -0.002 0.000 0.222 69 D C 1.364 177.577 176.300 -0.146 0.000 1.167 69 D CA 1.066 55.066 54.000 0.000 0.000 0.854 69 D CB -1.191 39.709 40.800 0.167 0.000 1.107 69 D HN 0.928 nan 8.370 nan 0.000 0.421 70 A N 0.161 122.852 122.820 -0.215 0.000 2.024 70 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 70 A C 2.050 179.630 177.584 -0.006 0.000 1.164 70 A CA 2.018 53.953 52.037 -0.171 0.000 0.643 70 A CB -0.284 18.616 19.000 -0.166 0.000 0.806 70 A HN 0.332 nan 8.150 nan 0.000 0.451 71 K N -0.331 120.108 120.400 0.065 0.000 2.360 71 K HA -0.085 4.234 4.320 -0.002 0.000 0.201 71 K C 1.906 178.653 176.600 0.245 0.000 1.046 71 K CA 1.022 57.415 56.287 0.177 0.000 0.945 71 K CB -0.102 32.510 32.500 0.187 0.000 0.750 71 K HN 0.486 nan 8.250 nan 0.000 0.464 72 R N -0.283 120.358 120.500 0.235 0.000 2.240 72 R HA 0.073 4.412 4.340 -0.002 0.000 0.203 72 R C 1.708 178.162 176.300 0.256 0.000 1.011 72 R CA 0.460 56.742 56.100 0.302 0.000 1.007 72 R CB 0.196 30.778 30.300 0.469 0.000 0.911 72 R HN 0.203 nan 8.270 nan 0.000 0.468 73 L N 0.028 121.361 121.223 0.183 0.000 2.470 73 L HA 0.228 4.567 4.340 -0.002 0.000 0.219 73 L C 1.000 177.913 176.870 0.072 0.000 1.071 73 L CA -0.285 54.643 54.840 0.148 0.000 0.850 73 L CB 0.318 42.448 42.059 0.118 0.000 1.040 73 L HN 0.101 nan 8.230 nan 0.000 0.475 74 I N 1.296 121.893 120.570 0.044 0.000 2.741 74 I HA -0.027 4.142 4.170 -0.002 0.000 0.288 74 I C 1.354 177.418 176.117 -0.089 0.000 1.192 74 I CA 1.187 62.489 61.300 0.004 0.000 1.426 74 I CB 0.488 38.513 38.000 0.042 0.000 1.367 74 I HN 0.420 nan 8.210 nan 0.000 0.563 75 G N 5.791 114.559 108.800 -0.054 0.000 2.189 75 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.267 75 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.267 75 G C 0.402 175.261 174.900 -0.067 0.000 0.975 75 G CA 0.108 45.156 45.100 -0.086 0.000 0.644 75 G HN 0.640 nan 8.290 nan 0.000 0.537 76 R N -0.110 120.376 120.500 -0.023 0.000 2.674 76 R HA 0.789 5.128 4.340 -0.002 0.000 0.266 76 R C 0.640 176.973 176.300 0.055 0.000 1.016 76 R CA -0.121 55.982 56.100 0.004 0.000 1.062 76 R CB 0.646 30.957 30.300 0.018 0.000 1.142 76 R HN 0.438 nan 8.270 nan 0.000 0.517 77 R N 0.953 121.486 120.500 0.056 0.000 2.500 77 R HA 0.125 4.464 4.340 -0.002 0.000 0.275 77 R C 0.528 176.912 176.300 0.139 0.000 1.051 77 R CA -0.279 55.881 56.100 0.100 0.000 1.088 77 R CB -0.263 30.081 30.300 0.073 0.000 1.063 77 R HN 0.814 nan 8.270 nan 0.000 0.511 78 F N 0.800 120.778 119.950 0.046 0.000 2.171 78 F HA -0.118 4.407 4.527 -0.002 0.000 0.300 78 F C 0.736 176.559 175.800 0.038 0.000 1.090 78 F CA 2.161 60.192 58.000 0.051 0.000 1.293 78 F CB 0.438 39.465 39.000 0.046 0.000 1.013 78 F HN 0.693 nan 8.300 nan 0.000 0.486 79 D N 0.275 120.728 120.400 0.089 0.000 2.336 79 D HA -0.056 4.583 4.640 -0.002 0.000 0.229 79 D C 0.140 176.407 176.300 -0.056 0.000 1.061 79 D CA 0.347 54.341 54.000 -0.010 0.000 0.875 79 D CB -0.811 40.036 40.800 0.079 0.000 0.904 79 D HN 0.284 nan 8.370 nan 0.000 0.525 80 D N 0.260 120.627 120.400 -0.055 0.000 2.425 80 D HA 0.071 4.710 4.640 -0.002 0.000 0.247 80 D C 1.270 177.524 176.300 -0.076 0.000 1.147 80 D CA -0.089 53.886 54.000 -0.042 0.000 0.879 80 D CB 1.309 42.098 40.800 -0.018 0.000 1.179 80 D HN 0.005 nan 8.370 nan 0.000 0.456 81 A N 3.770 126.557 122.820 -0.056 0.000 1.948 81 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 81 A C 2.376 179.919 177.584 -0.069 0.000 1.177 81 A CA 1.565 53.562 52.037 -0.066 0.000 0.636 81 A CB -0.552 18.422 19.000 -0.044 0.000 0.815 81 A HN 0.542 nan 8.150 nan 0.000 0.449 82 V N -0.463 119.429 119.914 -0.038 0.000 2.343 82 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 82 V C 2.580 178.649 176.094 -0.041 0.000 1.051 82 V CA 2.050 64.344 62.300 -0.011 0.000 1.036 82 V CB -0.741 31.100 31.823 0.030 0.000 0.654 82 V HN 0.404 nan 8.190 nan 0.000 0.451 83 V N -0.581 119.302 119.914 -0.052 0.000 2.295 83 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 83 V C 2.570 178.547 176.094 -0.195 0.000 1.049 83 V CA 1.710 63.969 62.300 -0.068 0.000 1.024 83 V CB -0.719 31.055 31.823 -0.082 0.000 0.648 83 V HN 0.500 nan 8.190 nan 0.000 0.447 84 Q N -0.336 119.318 119.800 -0.243 0.000 2.170 84 Q HA -0.163 4.176 4.340 -0.002 0.000 0.203 84 Q C 2.552 178.409 176.000 -0.238 0.000 0.976 84 Q CA 1.982 57.624 55.803 -0.269 0.000 0.858 84 Q CB -0.664 27.934 28.738 -0.234 0.000 0.907 84 Q HN 0.636 nan 8.270 nan 0.000 0.433 85 S N 0.689 116.268 115.700 -0.202 0.000 2.357 85 S HA -0.117 4.352 4.470 -0.002 0.000 0.221 85 S C 1.328 175.746 174.600 -0.303 0.000 1.031 85 S CA 1.039 59.115 58.200 -0.207 0.000 0.982 85 S CB 0.004 63.127 63.200 -0.128 0.000 0.853 85 S HN 0.220 nan 8.310 nan 0.000 0.458 86 D N 1.240 121.430 120.400 -0.351 0.000 2.144 86 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 86 D C 1.922 177.517 176.300 -1.176 0.000 0.984 86 D CA 1.050 54.633 54.000 -0.696 0.000 0.834 86 D CB -0.376 39.970 40.800 -0.757 0.000 0.955 86 D HN 0.460 nan 8.370 nan 0.000 0.465 87 M N 0.280 119.422 119.600 -0.763 0.000 2.202 87 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 87 M C 1.866 177.929 176.300 -0.394 0.000 1.063 87 M CA 1.322 56.366 55.300 -0.426 0.000 1.097 87 M CB -0.140 32.382 32.600 -0.131 0.000 1.382 87 M HN -0.073 nan 8.290 nan 0.000 0.413 88 K N -0.839 119.270 120.400 -0.486 0.000 2.283 88 K HA -0.120 4.199 4.320 -0.002 0.000 0.202 88 K C 1.384 177.638 176.600 -0.578 0.000 1.048 88 K CA 0.739 56.725 56.287 -0.502 0.000 0.948 88 K CB -0.129 32.019 32.500 -0.586 0.000 0.742 88 K HN 0.507 nan 8.250 nan 0.000 0.458 89 H N -1.504 117.330 119.070 -0.394 0.000 2.592 89 H HA 0.060 4.615 4.556 -0.002 0.000 0.265 89 H C 0.155 175.361 175.328 -0.203 0.000 0.955 89 H CA 0.088 55.954 56.048 -0.304 0.000 1.175 89 H CB 0.302 29.858 29.762 -0.342 0.000 1.433 89 H HN 0.092 nan 8.280 nan 0.000 0.537 90 W N 2.994 124.167 121.300 -0.211 0.000 2.376 90 W HA 0.223 4.883 4.660 -0.001 0.000 0.322 90 W C -1.379 174.873 176.519 -0.444 0.000 1.160 90 W CA -2.497 54.535 57.345 -0.522 0.000 1.218 90 W CB 0.454 29.123 29.460 -1.319 0.000 1.205 90 W HN 0.003 nan 8.180 nan 0.000 0.559 91 P HA -0.040 nan 4.420 nan 0.000 0.240 91 P C 0.005 177.338 177.300 0.055 0.000 1.190 91 P CA 0.585 63.714 63.100 0.049 0.000 0.781 91 P CB 0.144 31.964 31.700 0.199 0.000 0.931 92 F N -0.599 119.417 119.950 0.110 0.000 2.403 92 F HA 0.638 5.164 4.527 -0.001 0.000 0.326 92 F C 0.401 176.242 175.800 0.068 0.000 1.081 92 F CA -2.366 55.662 58.000 0.046 0.000 1.041 92 F CB 0.152 39.120 39.000 -0.054 0.000 1.234 92 F HN -0.327 nan 8.300 nan 0.000 0.503 93 M N 2.758 122.539 119.600 0.302 0.000 2.216 93 M HA 0.593 5.072 4.480 -0.002 0.000 0.356 93 M C -1.745 174.716 176.300 0.270 0.000 1.205 93 M CA -0.372 55.056 55.300 0.213 0.000 1.122 93 M CB 1.043 33.719 32.600 0.128 0.000 1.571 93 M HN 0.539 nan 8.290 nan 0.000 0.464 94 V N 6.523 126.595 119.914 0.263 0.000 2.409 94 V HA 0.571 4.690 4.120 -0.002 0.000 0.291 94 V C -0.314 175.948 176.094 0.281 0.000 1.020 94 V CA -0.706 61.771 62.300 0.296 0.000 0.848 94 V CB 1.414 33.480 31.823 0.405 0.000 0.990 94 V HN 0.790 nan 8.190 nan 0.000 0.430 95 V N 1.909 121.913 119.914 0.149 0.000 3.096 95 V HA 0.730 4.849 4.120 -0.002 0.000 0.319 95 V C -0.370 175.555 176.094 -0.282 0.000 1.103 95 V CA -0.925 61.355 62.300 -0.033 0.000 1.016 95 V CB 2.184 33.950 31.823 -0.094 0.000 1.090 95 V HN 0.726 nan 8.190 nan 0.000 0.449 96 N N 1.761 120.044 118.700 -0.696 0.000 2.437 96 N HA 0.313 5.051 4.740 -0.002 0.000 0.259 96 N C -1.357 173.918 175.510 -0.391 0.000 0.983 96 N CA -0.176 52.324 53.050 -0.916 0.000 0.937 96 N CB 1.193 38.775 38.487 -1.507 0.000 1.122 96 N HN 0.932 nan 8.380 nan 0.000 0.499 97 D N 3.289 123.560 120.400 -0.214 0.000 2.464 97 D HA 0.342 4.981 4.640 -0.002 0.000 0.243 97 D C -0.199 176.083 176.300 -0.031 0.000 1.104 97 D CA -0.284 53.651 54.000 -0.108 0.000 0.883 97 D CB 0.483 41.235 40.800 -0.080 0.000 1.050 97 D HN 0.719 nan 8.370 nan 0.000 0.524 98 A N 2.905 125.694 122.820 -0.052 0.000 2.822 98 A HA -0.059 4.259 4.320 -0.002 0.000 0.287 98 A C 1.448 179.039 177.584 0.010 0.000 1.479 98 A CA 1.730 53.758 52.037 -0.014 0.000 0.779 98 A CB -1.964 17.043 19.000 0.011 0.000 1.022 98 A HN 1.546 nan 8.150 nan 0.000 0.532 99 G N -2.558 106.240 108.800 -0.002 0.000 2.175 99 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 99 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 99 G C 0.082 175.062 174.900 0.133 0.000 0.982 99 G CA 0.649 45.791 45.100 0.069 0.000 0.641 99 G HN 1.248 nan 8.290 nan 0.000 0.527 100 R N 1.217 121.788 120.500 0.117 0.000 2.589 100 R HA 0.514 4.853 4.340 -0.002 0.000 0.293 100 R C -2.580 173.845 176.300 0.208 0.000 0.963 100 R CA -1.857 54.355 56.100 0.187 0.000 0.905 100 R CB 2.335 32.767 30.300 0.220 0.000 1.144 100 R HN 0.143 nan 8.270 nan 0.000 0.459 101 P HA 0.170 nan 4.420 nan 0.000 0.279 101 P C -1.226 176.174 177.300 0.167 0.000 1.239 101 P CA -0.262 63.029 63.100 0.319 0.000 0.789 101 P CB 1.215 33.126 31.700 0.351 0.000 0.933 102 K N 1.027 121.468 120.400 0.068 0.000 2.464 102 K HA 0.421 4.739 4.320 -0.002 0.000 0.253 102 K C -0.562 176.028 176.600 -0.018 0.000 0.933 102 K CA -1.138 55.105 56.287 -0.073 0.000 0.801 102 K CB 2.609 34.931 32.500 -0.298 0.000 1.271 102 K HN 0.288 nan 8.250 nan 0.000 0.430 103 V N -0.600 119.291 119.914 -0.037 0.000 2.509 103 V HA 0.386 4.505 4.120 -0.002 0.000 0.284 103 V C -0.381 175.683 176.094 -0.051 0.000 1.047 103 V CA -0.584 61.701 62.300 -0.025 0.000 0.952 103 V CB 1.326 33.043 31.823 -0.176 0.000 0.988 103 V HN 0.812 nan 8.190 nan 0.000 0.469 104 Q N 2.933 122.724 119.800 -0.014 0.000 2.322 104 Q HA 0.752 5.091 4.340 -0.002 0.000 0.265 104 Q C -0.913 175.069 176.000 -0.031 0.000 0.985 104 Q CA -0.617 55.148 55.803 -0.064 0.000 0.849 104 Q CB 2.077 30.788 28.738 -0.046 0.000 1.274 104 Q HN 1.128 nan 8.270 nan 0.000 0.449 105 V N -0.139 119.718 119.914 -0.095 0.000 3.182 105 V HA 0.640 4.759 4.120 -0.002 0.000 0.308 105 V C -1.222 174.842 176.094 -0.051 0.000 1.240 105 V CA -1.024 61.241 62.300 -0.057 0.000 1.063 105 V CB 2.255 33.989 31.823 -0.147 0.000 1.076 105 V HN 0.662 nan 8.190 nan 0.000 0.446 106 E N 0.995 121.217 120.200 0.038 0.000 2.179 106 E HA 0.549 4.898 4.350 -0.002 0.000 0.275 106 E C -1.937 174.774 176.600 0.186 0.000 0.945 106 E CA -0.242 56.200 56.400 0.070 0.000 0.792 106 E CB 2.259 32.001 29.700 0.069 0.000 1.125 106 E HN 0.813 nan 8.360 nan 0.000 0.397 107 Y N 1.569 121.893 120.300 0.040 0.000 2.361 107 Y HA 0.166 4.716 4.550 -0.001 0.000 0.328 107 Y C -0.202 175.749 175.900 0.085 0.000 1.044 107 Y CA -0.931 57.244 58.100 0.126 0.000 1.085 107 Y CB 0.933 39.498 38.460 0.175 0.000 1.194 107 Y HN 0.547 nan 8.280 nan 0.000 0.438 108 K N 4.725 124.793 120.400 -0.553 0.000 3.077 108 K HA -0.225 4.094 4.320 -0.002 0.000 0.264 108 K C 0.854 177.343 176.600 -0.185 0.000 1.008 108 K CA 1.104 57.123 56.287 -0.446 0.000 0.740 108 K CB -1.614 30.504 32.500 -0.637 0.000 1.273 108 K HN 1.492 nan 8.250 nan 0.000 0.477 109 G N -0.431 108.311 108.800 -0.096 0.000 2.155 109 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 109 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 109 G C -0.248 174.635 174.900 -0.029 0.000 0.983 109 G CA 0.794 45.867 45.100 -0.045 0.000 0.676 109 G HN 0.371 nan 8.290 nan 0.000 0.528 110 E N 0.066 120.253 120.200 -0.021 0.000 2.288 110 E HA 0.512 4.861 4.350 -0.002 0.000 0.268 110 E C -0.168 176.428 176.600 -0.008 0.000 0.885 110 E CA -0.471 55.922 56.400 -0.013 0.000 0.767 110 E CB 1.351 31.046 29.700 -0.009 0.000 1.220 110 E HN 0.093 nan 8.360 nan 0.000 0.427 111 T N 3.000 117.534 114.554 -0.034 0.000 2.851 111 T HA 0.307 4.656 4.350 -0.002 0.000 0.298 111 T C 0.079 174.706 174.700 -0.121 0.000 0.977 111 T CA -0.307 61.755 62.100 -0.064 0.000 1.126 111 T CB 0.445 69.273 68.868 -0.066 0.000 0.916 111 T HN 0.020 nan 8.240 nan 0.000 0.529 112 K N 1.832 122.117 120.400 -0.191 0.000 2.482 112 K HA 0.667 4.986 4.320 -0.002 0.000 0.257 112 K C -0.625 175.669 176.600 -0.510 0.000 0.969 112 K CA -0.843 55.216 56.287 -0.380 0.000 0.842 112 K CB 2.289 34.535 32.500 -0.424 0.000 1.359 112 K HN 0.711 nan 8.250 nan 0.000 0.441 113 S N 0.426 115.683 115.700 -0.738 0.000 2.549 113 S HA 0.835 5.304 4.470 -0.002 0.000 0.280 113 S C -1.017 173.014 174.600 -0.949 0.000 1.109 113 S CA -0.771 57.050 58.200 -0.631 0.000 0.905 113 S CB 0.818 63.769 63.200 -0.415 0.000 1.081 113 S HN 0.343 nan 8.310 nan 0.000 0.477 114 F N 0.572 120.336 119.950 -0.309 0.000 2.578 114 F HA 0.525 5.050 4.527 -0.004 0.000 0.311 114 F C -0.641 175.002 175.800 -0.261 0.000 1.094 114 F CA -1.017 56.825 58.000 -0.262 0.000 0.923 114 F CB 1.190 40.089 39.000 -0.168 0.000 1.230 114 F HN 0.586 nan 8.300 nan 0.000 0.450 115 Y N 2.438 122.813 120.300 0.125 0.000 2.379 115 Y HA 0.192 4.743 4.550 0.001 0.000 0.337 115 Y C -1.433 174.498 175.900 0.051 0.000 1.238 115 Y CA -1.411 56.726 58.100 0.062 0.000 1.405 115 Y CB 0.127 38.612 38.460 0.041 0.000 1.310 115 Y HN 0.387 nan 8.280 nan 0.000 0.569 116 P HA -0.228 nan 4.420 nan 0.000 0.216 116 P C 1.188 178.529 177.300 0.067 0.000 1.153 116 P CA 2.079 65.224 63.100 0.074 0.000 0.858 116 P CB 0.214 31.955 31.700 0.068 0.000 0.789 117 E N 0.367 120.627 120.200 0.099 0.000 2.268 117 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 117 E C 1.498 178.137 176.600 0.065 0.000 0.995 117 E CA 1.232 57.670 56.400 0.063 0.000 0.836 117 E CB -0.856 28.866 29.700 0.038 0.000 0.763 117 E HN 0.398 nan 8.360 nan 0.000 0.491 118 E N 0.894 121.166 120.200 0.120 0.000 2.112 118 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 118 E C 2.316 178.909 176.600 -0.012 0.000 0.979 118 E CA 1.001 57.462 56.400 0.102 0.000 0.814 118 E CB 0.100 29.946 29.700 0.244 0.000 0.762 118 E HN 0.074 nan 8.360 nan 0.000 0.460 119 V N 1.082 120.974 119.914 -0.038 0.000 2.295 119 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 119 V C 2.211 178.245 176.094 -0.100 0.000 1.049 119 V CA 1.867 64.088 62.300 -0.132 0.000 1.024 119 V CB -0.370 31.358 31.823 -0.158 0.000 0.648 119 V HN 0.190 nan 8.190 nan 0.000 0.447 120 S N 0.585 116.254 115.700 -0.052 0.000 2.423 120 S HA -0.163 4.305 4.470 -0.002 0.000 0.231 120 S C 2.209 176.792 174.600 -0.028 0.000 1.014 120 S CA 1.464 59.644 58.200 -0.033 0.000 0.965 120 S CB -0.326 62.874 63.200 0.000 0.000 0.785 120 S HN 0.827 nan 8.310 nan 0.000 0.495 121 S N 1.782 117.468 115.700 -0.023 0.000 2.402 121 S HA -0.046 4.423 4.470 -0.002 0.000 0.229 121 S C 1.814 176.389 174.600 -0.040 0.000 1.021 121 S CA 0.890 59.078 58.200 -0.019 0.000 0.974 121 S CB -0.495 62.703 63.200 -0.003 0.000 0.800 121 S HN 0.441 nan 8.310 nan 0.000 0.484 122 M N 0.923 120.479 119.600 -0.073 0.000 2.132 122 M HA -0.013 4.466 4.480 -0.002 0.000 0.263 122 M C 2.272 178.524 176.300 -0.079 0.000 1.065 122 M CA 1.244 56.484 55.300 -0.100 0.000 1.122 122 M CB -0.611 31.887 32.600 -0.169 0.000 1.365 122 M HN 0.227 nan 8.290 nan 0.000 0.411 123 V N 0.840 120.713 119.914 -0.069 0.000 2.343 123 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 123 V C 2.279 178.359 176.094 -0.024 0.000 1.051 123 V CA 1.597 63.871 62.300 -0.043 0.000 1.036 123 V CB -0.625 31.179 31.823 -0.032 0.000 0.654 123 V HN 0.462 nan 8.190 nan 0.000 0.451 124 L N -0.481 120.730 121.223 -0.020 0.000 2.141 124 L HA -0.149 4.189 4.340 -0.002 0.000 0.209 124 L C 2.606 179.469 176.870 -0.012 0.000 1.094 124 L CA 1.676 56.510 54.840 -0.010 0.000 0.763 124 L CB -0.917 41.138 42.059 -0.006 0.000 0.908 124 L HN 0.345 nan 8.230 nan 0.000 0.437 125 T N -0.505 114.036 114.554 -0.021 0.000 2.746 125 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 125 T C 1.905 176.594 174.700 -0.017 0.000 1.039 125 T CA 1.591 63.679 62.100 -0.019 0.000 1.142 125 T CB -0.081 68.769 68.868 -0.029 0.000 0.866 125 T HN 0.118 nan 8.240 nan 0.000 0.444 126 K N 1.142 121.529 120.400 -0.023 0.000 2.057 126 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 126 K C 2.063 178.661 176.600 -0.004 0.000 1.049 126 K CA 1.364 57.641 56.287 -0.017 0.000 0.931 126 K CB -0.366 32.119 32.500 -0.024 0.000 0.714 126 K HN 0.142 nan 8.250 nan 0.000 0.440 127 M N 0.900 120.500 119.600 -0.001 0.000 2.175 127 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 127 M C 2.097 178.402 176.300 0.008 0.000 1.063 127 M CA 1.583 56.887 55.300 0.006 0.000 1.119 127 M CB -0.968 31.636 32.600 0.007 0.000 1.377 127 M HN 0.241 nan 8.290 nan 0.000 0.415 128 K N 0.851 121.255 120.400 0.006 0.000 2.026 128 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 128 K C 1.755 178.364 176.600 0.015 0.000 1.048 128 K CA 1.563 57.856 56.287 0.009 0.000 0.929 128 K CB 0.053 32.555 32.500 0.004 0.000 0.713 128 K HN 0.399 nan 8.250 nan 0.000 0.439 129 E N 0.456 120.662 120.200 0.010 0.000 2.106 129 E HA -0.154 4.194 4.350 -0.002 0.000 0.192 129 E C 2.094 178.709 176.600 0.025 0.000 0.984 129 E CA 1.095 57.503 56.400 0.013 0.000 0.806 129 E CB -0.081 29.621 29.700 0.004 0.000 0.750 129 E HN 0.356 nan 8.360 nan 0.000 0.458 130 I N 1.290 121.874 120.570 0.024 0.000 2.163 130 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 130 I C 2.538 178.692 176.117 0.061 0.000 1.085 130 I CA 1.103 62.423 61.300 0.033 0.000 1.347 130 I CB -0.257 37.754 38.000 0.018 0.000 1.044 130 I HN 0.094 nan 8.210 nan 0.000 0.408 131 A N 0.130 122.984 122.820 0.056 0.000 1.930 131 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 131 A C 2.191 179.842 177.584 0.112 0.000 1.175 131 A CA 1.489 53.582 52.037 0.093 0.000 0.627 131 A CB -0.521 18.515 19.000 0.059 0.000 0.815 131 A HN 0.429 nan 8.150 nan 0.000 0.443 132 E N -0.237 120.001 120.200 0.063 0.000 2.110 132 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 132 E C 2.277 178.900 176.600 0.038 0.000 0.988 132 E CA 0.891 57.316 56.400 0.041 0.000 0.804 132 E CB -0.256 29.457 29.700 0.022 0.000 0.745 132 E HN 0.625 nan 8.360 nan 0.000 0.458 133 A N 0.663 123.515 122.820 0.054 0.000 1.930 133 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 133 A C 2.009 179.631 177.584 0.063 0.000 1.175 133 A CA 1.280 53.345 52.037 0.047 0.000 0.627 133 A CB -0.623 18.408 19.000 0.052 0.000 0.815 133 A HN 0.413 nan 8.150 nan 0.000 0.443 134 Y N 0.312 120.607 120.300 -0.009 0.000 2.220 134 Y HA -0.024 4.524 4.550 -0.003 0.000 0.291 134 Y C 1.797 177.690 175.900 -0.011 0.000 1.129 134 Y CA 1.727 59.820 58.100 -0.011 0.000 1.161 134 Y CB -0.222 38.230 38.460 -0.013 0.000 0.997 134 Y HN 0.178 nan 8.280 nan 0.000 0.522 135 L N -0.445 120.700 121.223 -0.130 0.000 2.240 135 L HA 0.134 4.473 4.340 -0.002 0.000 0.211 135 L C 1.821 178.601 176.870 -0.150 0.000 1.106 135 L CA 0.814 55.536 54.840 -0.197 0.000 0.793 135 L CB -0.762 41.283 42.059 -0.023 0.000 0.927 135 L HN 0.466 nan 8.230 nan 0.000 0.446 136 G N 0.287 109.032 108.800 -0.092 0.000 2.198 136 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 136 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 136 G C 0.014 174.887 174.900 -0.045 0.000 1.025 136 G CA 0.650 45.711 45.100 -0.067 0.000 0.769 136 G HN 0.572 nan 8.290 nan 0.000 0.507 137 K N -1.031 119.350 120.400 -0.031 0.000 2.556 137 K HA 0.873 5.192 4.320 -0.002 0.000 0.274 137 K C 0.097 176.693 176.600 -0.007 0.000 0.966 137 K CA 0.131 56.406 56.287 -0.020 0.000 0.865 137 K CB 0.781 33.267 32.500 -0.023 0.000 1.444 137 K HN 0.793 nan 8.250 nan 0.000 0.433 138 T N 1.480 116.031 114.554 -0.004 0.000 2.916 138 T HA 0.402 4.751 4.350 -0.002 0.000 0.303 138 T C -0.099 174.603 174.700 0.004 0.000 1.025 138 T CA -0.143 61.958 62.100 0.001 0.000 1.142 138 T CB 0.581 69.449 68.868 -0.001 0.000 0.947 138 T HN 0.443 nan 8.240 nan 0.000 0.544 139 V N 4.045 123.964 119.914 0.008 0.000 2.417 139 V HA 0.425 4.544 4.120 -0.002 0.000 0.291 139 V C 1.127 177.226 176.094 0.007 0.000 1.024 139 V CA -0.309 61.998 62.300 0.011 0.000 0.861 139 V CB 1.521 33.355 31.823 0.019 0.000 0.985 139 V HN 1.198 nan 8.190 nan 0.000 0.436 140 T N 0.736 115.293 114.554 0.005 0.000 3.176 140 T HA 0.185 4.534 4.350 -0.002 0.000 0.259 140 T C 0.627 175.328 174.700 0.002 0.000 0.978 140 T CA -0.222 61.880 62.100 0.003 0.000 1.050 140 T CB 0.130 68.999 68.868 0.002 0.000 1.136 140 T HN 0.428 nan 8.240 nan 0.000 0.465 141 N N 2.629 121.330 118.700 0.002 0.000 2.514 141 N HA 0.655 5.394 4.740 -0.002 0.000 0.277 141 N C -0.694 174.816 175.510 -0.001 0.000 1.126 141 N CA 0.142 53.192 53.050 -0.001 0.000 0.978 141 N CB 1.466 39.952 38.487 -0.002 0.000 1.106 141 N HN 0.764 nan 8.380 nan 0.000 0.461 142 A N 1.140 123.958 122.820 -0.004 0.000 2.594 142 A HA 0.538 4.857 4.320 -0.002 0.000 0.295 142 A C -1.123 176.454 177.584 -0.011 0.000 1.071 142 A CA -0.627 51.407 52.037 -0.006 0.000 0.685 142 A CB 1.203 20.201 19.000 -0.003 0.000 1.285 142 A HN 0.325 nan 8.150 nan 0.000 0.405 143 V N 1.406 121.310 119.914 -0.016 0.000 2.435 143 V HA 0.575 4.694 4.120 -0.002 0.000 0.290 143 V C -0.433 175.647 176.094 -0.024 0.000 1.030 143 V CA -0.380 61.906 62.300 -0.024 0.000 0.881 143 V CB 1.515 33.318 31.823 -0.034 0.000 0.983 143 V HN 0.720 nan 8.190 nan 0.000 0.445 144 V N 4.036 123.935 119.914 -0.026 0.000 2.555 144 V HA 0.604 4.723 4.120 -0.002 0.000 0.302 144 V C 0.280 176.347 176.094 -0.045 0.000 1.038 144 V CA -0.544 61.740 62.300 -0.026 0.000 0.887 144 V CB 2.352 34.167 31.823 -0.013 0.000 0.991 144 V HN 0.992 nan 8.190 nan 0.000 0.434 145 T N 1.385 115.902 114.554 -0.061 0.000 2.944 145 T HA 0.884 5.233 4.350 -0.002 0.000 0.284 145 T C -0.392 174.217 174.700 -0.153 0.000 1.010 145 T CA -0.618 61.421 62.100 -0.102 0.000 1.025 145 T CB 1.852 70.658 68.868 -0.104 0.000 1.079 145 T HN 1.102 nan 8.240 nan 0.000 0.516 146 V N -3.078 116.692 119.914 -0.240 0.000 3.147 146 V HA 0.728 4.847 4.120 -0.002 0.000 0.306 146 V C -3.342 172.388 176.094 -0.607 0.000 1.209 146 V CA -3.123 58.891 62.300 -0.477 0.000 1.023 146 V CB 1.357 32.951 31.823 -0.382 0.000 1.059 146 V HN 0.696 nan 8.190 nan 0.000 0.435 147 P HA 0.294 nan 4.420 nan 0.000 0.269 147 P C 0.718 177.613 177.300 -0.675 0.000 1.209 147 P CA 0.667 63.208 63.100 -0.932 0.000 0.776 147 P CB 0.979 31.718 31.700 -1.601 0.000 0.876 148 A N 2.899 125.493 122.820 -0.378 0.000 2.019 148 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 148 A C 1.530 179.089 177.584 -0.041 0.000 1.164 148 A CA 1.579 53.525 52.037 -0.151 0.000 0.644 148 A CB -1.602 17.371 19.000 -0.046 0.000 0.805 148 A HN 0.758 nan 8.150 nan 0.000 0.449 149 Y N -3.724 116.605 120.300 0.048 0.000 2.546 149 Y HA 0.436 4.985 4.550 -0.001 0.000 0.287 149 Y C 0.240 176.283 175.900 0.238 0.000 1.158 149 Y CA -1.672 56.495 58.100 0.112 0.000 1.307 149 Y CB -0.725 37.788 38.460 0.088 0.000 1.036 149 Y HN 0.066 nan 8.280 nan 0.000 0.532 150 F N 4.102 123.936 119.950 -0.195 0.000 2.572 150 F HA 0.082 4.607 4.527 -0.003 0.000 0.370 150 F C 0.729 176.529 175.800 0.000 0.000 1.103 150 F CA -1.082 56.872 58.000 -0.077 0.000 1.286 150 F CB -0.013 38.895 39.000 -0.154 0.000 1.105 150 F HN 0.313 nan 8.300 nan 0.000 0.583 151 N N 1.168 119.918 118.700 0.083 0.000 2.476 151 N HA 0.118 4.857 4.740 -0.002 0.000 0.287 151 N C 0.468 175.991 175.510 0.021 0.000 1.262 151 N CA -0.427 52.651 53.050 0.046 0.000 0.980 151 N CB 0.214 38.710 38.487 0.016 0.000 1.163 151 N HN 0.348 nan 8.380 nan 0.000 0.592 152 D N -0.890 119.519 120.400 0.015 0.000 2.149 152 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 152 D C 1.531 177.824 176.300 -0.011 0.000 0.990 152 D CA 1.248 55.253 54.000 0.009 0.000 0.839 152 D CB -0.415 40.389 40.800 0.007 0.000 0.948 152 D HN 0.553 nan 8.370 nan 0.000 0.460 153 S N -0.065 115.615 115.700 -0.033 0.000 2.368 153 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 153 S C 1.852 176.403 174.600 -0.081 0.000 1.029 153 S CA 1.061 59.231 58.200 -0.049 0.000 0.988 153 S CB 0.003 63.173 63.200 -0.050 0.000 0.838 153 S HN 0.225 nan 8.310 nan 0.000 0.462 154 Q N 0.077 119.784 119.800 -0.155 0.000 2.119 154 Q HA -0.012 4.327 4.340 -0.002 0.000 0.201 154 Q C 2.469 178.440 176.000 -0.049 0.000 0.972 154 Q CA 1.195 56.822 55.803 -0.294 0.000 0.847 154 Q CB -0.098 28.114 28.738 -0.876 0.000 0.903 154 Q HN 0.485 nan 8.270 nan 0.000 0.433 155 R N 0.146 120.672 120.500 0.044 0.000 2.075 155 R HA -0.161 4.177 4.340 -0.002 0.000 0.232 155 R C 2.296 178.626 176.300 0.049 0.000 1.126 155 R CA 1.347 57.510 56.100 0.104 0.000 0.963 155 R CB -0.140 30.209 30.300 0.080 0.000 0.858 155 R HN 0.137 nan 8.270 nan 0.000 0.435 156 Q N 0.853 120.661 119.800 0.014 0.000 2.084 156 Q HA -0.113 4.225 4.340 -0.002 0.000 0.202 156 Q C 1.906 177.904 176.000 -0.003 0.000 0.978 156 Q CA 2.120 57.923 55.803 0.000 0.000 0.844 156 Q CB -0.224 28.506 28.738 -0.014 0.000 0.898 156 Q HN 0.347 nan 8.270 nan 0.000 0.426 157 A N -0.969 121.845 122.820 -0.009 0.000 1.969 157 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 157 A C 2.249 179.846 177.584 0.021 0.000 1.169 157 A CA 1.754 53.786 52.037 -0.008 0.000 0.635 157 A CB -0.820 18.167 19.000 -0.021 0.000 0.810 157 A HN 0.482 nan 8.150 nan 0.000 0.445 158 T N -0.347 114.238 114.554 0.052 0.000 2.737 158 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 158 T C 1.992 176.716 174.700 0.039 0.000 1.038 158 T CA 1.603 63.747 62.100 0.073 0.000 1.144 158 T CB -0.156 68.791 68.868 0.132 0.000 0.866 158 T HN 0.632 nan 8.240 nan 0.000 0.434 159 K N 0.898 121.315 120.400 0.029 0.000 2.057 159 K HA -0.183 4.135 4.320 -0.002 0.000 0.207 159 K C 1.724 178.329 176.600 0.007 0.000 1.049 159 K CA 1.781 58.076 56.287 0.014 0.000 0.931 159 K CB -0.150 32.355 32.500 0.009 0.000 0.714 159 K HN 0.137 nan 8.250 nan 0.000 0.440 160 D N 0.584 120.986 120.400 0.003 0.000 2.149 160 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 160 D C 1.799 178.102 176.300 0.004 0.000 0.990 160 D CA 1.404 55.402 54.000 -0.004 0.000 0.839 160 D CB -0.297 40.492 40.800 -0.018 0.000 0.948 160 D HN 0.400 nan 8.370 nan 0.000 0.460 161 A N 0.708 123.535 122.820 0.012 0.000 1.908 161 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 161 A C 2.392 179.981 177.584 0.008 0.000 1.181 161 A CA 2.191 54.237 52.037 0.014 0.000 0.627 161 A CB -1.101 17.911 19.000 0.020 0.000 0.818 161 A HN 0.319 nan 8.150 nan 0.000 0.445 162 G N -1.200 107.605 108.800 0.008 0.000 2.404 162 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.215 162 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.215 162 G C 1.574 176.476 174.900 0.003 0.000 1.174 162 G CA 1.613 46.715 45.100 0.004 0.000 0.780 162 G HN 0.432 nan 8.290 nan 0.000 0.537 163 T N 1.445 116.001 114.554 0.002 0.000 2.746 163 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 163 T C 2.366 177.068 174.700 0.004 0.000 1.039 163 T CA 0.976 63.077 62.100 0.001 0.000 1.142 163 T CB -0.158 68.709 68.868 -0.001 0.000 0.866 163 T HN 0.249 nan 8.240 nan 0.000 0.444 164 I N 1.313 121.887 120.570 0.006 0.000 2.361 164 I HA -0.136 4.032 4.170 -0.002 0.000 0.251 164 I C 2.638 178.760 176.117 0.008 0.000 1.133 164 I CA 0.956 62.263 61.300 0.012 0.000 1.413 164 I CB -0.335 37.678 38.000 0.020 0.000 1.073 164 I HN 0.178 nan 8.210 nan 0.000 0.424 165 A N 0.243 123.065 122.820 0.003 0.000 2.235 165 A HA 0.262 4.581 4.320 -0.002 0.000 0.208 165 A C 1.828 179.412 177.584 0.000 0.000 1.172 165 A CA 0.839 52.875 52.037 -0.001 0.000 0.786 165 A CB -0.666 18.331 19.000 -0.005 0.000 0.804 165 A HN 0.592 nan 8.150 nan 0.000 0.479 166 G N -1.601 107.200 108.800 0.002 0.000 2.141 166 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.242 166 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.242 166 G C 0.025 174.926 174.900 0.002 0.000 0.982 166 G CA 0.235 45.337 45.100 0.002 0.000 0.662 166 G HN 0.420 nan 8.290 nan 0.000 0.527 167 L N 0.210 121.434 121.223 0.001 0.000 2.357 167 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 167 L C 0.441 177.311 176.870 -0.000 0.000 1.080 167 L CA -1.049 53.791 54.840 0.001 0.000 0.803 167 L CB 1.318 43.378 42.059 0.000 0.000 1.174 167 L HN 0.159 nan 8.230 nan 0.000 0.443 168 N N 1.427 120.127 118.700 -0.001 0.000 2.527 168 N HA 0.207 4.946 4.740 -0.002 0.000 0.236 168 N C -1.007 174.501 175.510 -0.003 0.000 0.999 168 N CA -0.425 52.624 53.050 -0.002 0.000 0.935 168 N CB 1.075 39.560 38.487 -0.002 0.000 1.132 168 N HN 0.256 nan 8.380 nan 0.000 0.511 169 V N 6.033 125.945 119.914 -0.004 0.000 2.397 169 V HA 0.034 4.153 4.120 -0.002 0.000 0.262 169 V C 1.798 177.888 176.094 -0.007 0.000 1.047 169 V CA -0.133 62.163 62.300 -0.005 0.000 1.003 169 V CB 0.038 31.859 31.823 -0.003 0.000 1.037 169 V HN 0.711 nan 8.190 nan 0.000 0.480 170 L N 3.645 124.862 121.223 -0.010 0.000 2.046 170 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 170 L C 1.315 178.177 176.870 -0.013 0.000 1.077 170 L CA 1.436 56.269 54.840 -0.012 0.000 0.747 170 L CB -0.156 41.894 42.059 -0.015 0.000 0.896 170 L HN 0.628 nan 8.230 nan 0.000 0.432 171 R N -0.772 119.718 120.500 -0.017 0.000 2.687 171 R HA 0.359 4.698 4.340 -0.002 0.000 0.265 171 R C -1.792 174.494 176.300 -0.023 0.000 1.048 171 R CA -0.685 55.403 56.100 -0.019 0.000 0.884 171 R CB 1.696 31.981 30.300 -0.025 0.000 1.258 171 R HN -0.194 nan 8.270 nan 0.000 0.469 172 I N 5.914 126.471 120.570 -0.021 0.000 2.321 172 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 172 I C 0.353 176.443 176.117 -0.044 0.000 0.998 172 I CA -0.511 60.774 61.300 -0.025 0.000 1.227 172 I CB 1.049 39.046 38.000 -0.005 0.000 1.368 172 I HN 0.553 nan 8.210 nan 0.000 0.466 173 I N 3.898 124.426 120.570 -0.070 0.000 2.957 173 I HA 0.589 4.758 4.170 -0.002 0.000 0.310 173 I C -0.225 175.815 176.117 -0.129 0.000 1.063 173 I CA -0.997 60.244 61.300 -0.099 0.000 1.033 173 I CB 1.986 39.914 38.000 -0.120 0.000 1.230 173 I HN 0.267 nan 8.210 nan 0.000 0.447 174 N N 2.862 121.471 118.700 -0.152 0.000 2.518 174 N HA 0.092 4.831 4.740 -0.002 0.000 0.266 174 N C 0.540 175.944 175.510 -0.177 0.000 1.196 174 N CA -0.072 52.875 53.050 -0.173 0.000 0.947 174 N CB 1.286 39.681 38.487 -0.153 0.000 1.098 174 N HN 0.705 nan 8.380 nan 0.000 0.450 175 E N 2.025 122.115 120.200 -0.183 0.000 2.058 175 E HA -0.173 4.175 4.350 -0.002 0.000 0.194 175 E C -0.795 175.742 176.600 -0.106 0.000 0.997 175 E CA 1.237 57.552 56.400 -0.141 0.000 0.801 175 E CB -0.589 29.019 29.700 -0.154 0.000 0.746 175 E HN 0.593 nan 8.360 nan 0.000 0.450 176 P HA -0.121 nan 4.420 nan 0.000 0.218 176 P C 1.198 178.446 177.300 -0.085 0.000 1.149 176 P CA 1.395 64.462 63.100 -0.055 0.000 0.817 176 P CB 0.009 31.689 31.700 -0.033 0.000 0.785 177 T N 0.353 114.787 114.554 -0.200 0.000 2.777 177 T HA -0.049 4.300 4.350 -0.002 0.000 0.266 177 T C 2.119 176.610 174.700 -0.348 0.000 1.040 177 T CA 1.657 63.481 62.100 -0.461 0.000 1.141 177 T CB -0.797 67.684 68.868 -0.645 0.000 0.868 177 T HN 0.079 nan 8.240 nan 0.000 0.444 178 A N 1.521 124.214 122.820 -0.212 0.000 1.902 178 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 178 A C 2.638 180.198 177.584 -0.040 0.000 1.181 178 A CA 1.883 53.850 52.037 -0.117 0.000 0.623 178 A CB -1.103 17.847 19.000 -0.083 0.000 0.818 178 A HN 0.507 nan 8.150 nan 0.000 0.443 179 A N -0.233 122.578 122.820 -0.015 0.000 1.933 179 A HA 0.164 4.483 4.320 -0.002 0.000 0.218 179 A C 2.480 180.143 177.584 0.133 0.000 1.175 179 A CA 2.048 54.119 52.037 0.057 0.000 0.628 179 A CB -0.932 18.115 19.000 0.078 0.000 0.814 179 A HN 1.056 nan 8.150 nan 0.000 0.444 180 A N -0.131 122.759 122.820 0.116 0.000 1.930 180 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 180 A C 2.075 179.790 177.584 0.219 0.000 1.175 180 A CA 1.405 53.571 52.037 0.214 0.000 0.627 180 A CB -0.563 18.632 19.000 0.325 0.000 0.815 180 A HN 0.495 nan 8.150 nan 0.000 0.443 181 I N -0.194 120.454 120.570 0.130 0.000 2.361 181 I HA -0.262 3.906 4.170 -0.002 0.000 0.251 181 I C 2.901 179.074 176.117 0.093 0.000 1.133 181 I CA 0.883 62.255 61.300 0.121 0.000 1.413 181 I CB -0.288 37.732 38.000 0.033 0.000 1.073 181 I HN 0.358 nan 8.210 nan 0.000 0.424 182 A N 0.153 122.995 122.820 0.037 0.000 1.940 182 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 182 A C 1.848 179.255 177.584 -0.294 0.000 1.176 182 A CA 1.573 53.536 52.037 -0.124 0.000 0.631 182 A CB -0.829 17.942 19.000 -0.381 0.000 0.814 182 A HN 0.479 nan 8.150 nan 0.000 0.446 183 Y N -0.608 119.657 120.300 -0.058 0.000 2.461 183 Y HA 0.343 4.892 4.550 -0.002 0.000 0.277 183 Y C 1.762 177.671 175.900 0.015 0.000 1.182 183 Y CA 0.152 58.227 58.100 -0.043 0.000 1.276 183 Y CB -0.158 38.278 38.460 -0.041 0.000 1.087 183 Y HN 0.444 nan 8.280 nan 0.000 0.519 184 G N 0.426 109.314 108.800 0.147 0.000 2.160 184 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.251 184 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.251 184 G C 0.793 175.761 174.900 0.114 0.000 1.008 184 G CA 0.538 45.711 45.100 0.122 0.000 0.724 184 G HN 0.476 nan 8.290 nan 0.000 0.514 185 L N 0.617 121.929 121.223 0.147 0.000 2.610 185 L HA 0.115 4.453 4.340 -0.002 0.000 0.232 185 L C 2.226 179.124 176.870 0.047 0.000 1.149 185 L CA 0.993 55.890 54.840 0.095 0.000 0.872 185 L CB -0.180 41.951 42.059 0.119 0.000 0.992 185 L HN 0.458 nan 8.230 nan 0.000 0.447 186 D N -0.378 120.092 120.400 0.117 0.000 2.348 186 D HA -0.067 4.572 4.640 -0.002 0.000 0.211 186 D C 0.557 176.850 176.300 -0.012 0.000 0.998 186 D CA 0.022 54.060 54.000 0.065 0.000 0.873 186 D CB 0.081 41.058 40.800 0.294 0.000 0.925 186 D HN 0.193 nan 8.370 nan 0.000 0.524 187 K N 0.862 121.265 120.400 0.005 0.000 2.382 187 K HA 0.324 4.643 4.320 -0.002 0.000 0.275 187 K C 0.595 177.170 176.600 -0.043 0.000 1.009 187 K CA 0.013 56.295 56.287 -0.008 0.000 0.970 187 K CB 0.493 32.999 32.500 0.009 0.000 0.934 187 K HN 0.099 nan 8.250 nan 0.000 0.479 188 K N 1.337 121.713 120.400 -0.040 0.000 2.339 188 K HA 0.202 4.521 4.320 -0.002 0.000 0.286 188 K C 0.532 177.104 176.600 -0.046 0.000 1.050 188 K CA -0.268 55.987 56.287 -0.053 0.000 0.956 188 K CB 0.358 32.833 32.500 -0.041 0.000 0.990 188 K HN 0.608 nan 8.250 nan 0.000 0.475 189 V N -1.050 118.827 119.914 -0.061 0.000 3.253 189 V HA 0.517 4.636 4.120 -0.002 0.000 0.320 189 V C 0.985 177.048 176.094 -0.052 0.000 1.442 189 V CA 0.340 62.608 62.300 -0.053 0.000 1.097 189 V CB -0.530 31.254 31.823 -0.065 0.000 1.008 189 V HN 1.886 nan 8.190 nan 0.000 0.463 190 G N 0.156 108.925 108.800 -0.052 0.000 2.324 190 G HA2 0.315 4.274 3.960 -0.002 0.000 0.292 190 G HA3 0.315 4.274 3.960 -0.002 0.000 0.292 190 G C 0.173 175.043 174.900 -0.050 0.000 1.079 190 G CA 0.250 45.323 45.100 -0.044 0.000 1.026 190 G HN 2.442 nan 8.290 nan 0.000 0.506 191 A N -0.935 121.844 122.820 -0.068 0.000 2.597 191 A HA 0.630 4.949 4.320 -0.002 0.000 0.302 191 A C -0.191 177.327 177.584 -0.111 0.000 0.942 191 A CA 0.213 52.207 52.037 -0.073 0.000 0.665 191 A CB 0.062 19.022 19.000 -0.066 0.000 1.293 191 A HN 1.826 nan 8.150 nan 0.000 0.415 192 E N 1.643 121.784 120.200 -0.098 0.000 2.373 192 E HA 0.664 5.013 4.350 -0.002 0.000 0.263 192 E C -0.498 175.975 176.600 -0.212 0.000 1.073 192 E CA -0.512 55.815 56.400 -0.122 0.000 0.894 192 E CB 0.799 30.461 29.700 -0.064 0.000 1.008 192 E HN 0.479 nan 8.360 nan 0.000 0.420 193 R N 2.086 122.442 120.500 -0.240 0.000 2.686 193 R HA 0.383 4.722 4.340 -0.002 0.000 0.283 193 R C -1.010 175.259 176.300 -0.052 0.000 0.978 193 R CA -1.009 54.852 56.100 -0.398 0.000 0.897 193 R CB 1.604 31.661 30.300 -0.404 0.000 1.192 193 R HN 0.632 nan 8.270 nan 0.000 0.457 194 N N 1.351 120.221 118.700 0.284 0.000 2.408 194 N HA 0.359 5.098 4.740 -0.002 0.000 0.280 194 N C -0.766 174.850 175.510 0.178 0.000 1.002 194 N CA -0.377 52.804 53.050 0.219 0.000 0.907 194 N CB 2.447 41.063 38.487 0.214 0.000 1.161 194 N HN 0.151 nan 8.380 nan 0.000 0.488 195 V N 2.666 122.641 119.914 0.102 0.000 2.540 195 V HA 0.429 4.548 4.120 -0.002 0.000 0.302 195 V C -0.113 176.019 176.094 0.064 0.000 1.035 195 V CA -0.883 61.459 62.300 0.070 0.000 0.873 195 V CB 2.351 34.221 31.823 0.079 0.000 0.992 195 V HN 0.490 nan 8.190 nan 0.000 0.428 196 L N 5.708 126.944 121.223 0.022 0.000 2.296 196 L HA 0.623 4.962 4.340 -0.002 0.000 0.286 196 L C -0.974 175.927 176.870 0.052 0.000 1.023 196 L CA -0.418 54.451 54.840 0.049 0.000 0.812 196 L CB 1.036 43.127 42.059 0.053 0.000 1.223 196 L HN 0.451 nan 8.230 nan 0.000 0.421 197 I N 5.393 126.012 120.570 0.082 0.000 2.321 197 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 197 I C -0.655 175.553 176.117 0.151 0.000 0.998 197 I CA -0.192 61.166 61.300 0.096 0.000 1.227 197 I CB 1.083 39.119 38.000 0.061 0.000 1.368 197 I HN 0.522 nan 8.210 nan 0.000 0.466 198 F N 6.454 126.436 119.950 0.053 0.000 2.347 198 F HA 0.381 4.907 4.527 -0.002 0.000 0.366 198 F C -0.308 175.595 175.800 0.172 0.000 1.107 198 F CA -0.471 57.612 58.000 0.138 0.000 1.058 198 F CB 0.615 39.711 39.000 0.159 0.000 1.236 198 F HN 0.375 nan 8.300 nan 0.000 0.456 199 D N 6.821 127.220 120.400 -0.001 0.000 2.462 199 D HA 0.253 4.892 4.640 -0.002 0.000 0.245 199 D C -1.794 174.591 176.300 0.142 0.000 1.122 199 D CA -0.310 53.738 54.000 0.080 0.000 0.864 199 D CB 1.356 42.172 40.800 0.028 0.000 1.098 199 D HN 0.514 nan 8.370 nan 0.000 0.541 200 L N 4.431 125.766 121.223 0.186 0.000 2.318 200 L HA 0.734 5.073 4.340 -0.002 0.000 0.277 200 L C 0.374 177.345 176.870 0.168 0.000 1.008 200 L CA -0.214 54.744 54.840 0.197 0.000 0.846 200 L CB 1.342 43.474 42.059 0.122 0.000 1.220 200 L HN 0.410 nan 8.230 nan 0.000 0.423 201 G N 2.374 111.260 108.800 0.144 0.000 3.075 201 G HA2 0.407 4.366 3.960 -0.002 0.000 0.156 201 G HA3 0.407 4.366 3.960 -0.002 0.000 0.156 201 G C 0.650 175.625 174.900 0.124 0.000 1.403 201 G CA 0.049 45.229 45.100 0.134 0.000 1.033 201 G HN 0.683 nan 8.290 nan 0.000 0.589 202 G N -1.112 107.775 108.800 0.146 0.000 2.453 202 G HA2 0.326 4.285 3.960 -0.002 0.000 0.215 202 G HA3 0.326 4.285 3.960 -0.002 0.000 0.215 202 G C 1.167 176.112 174.900 0.076 0.000 1.147 202 G CA 1.446 46.629 45.100 0.138 0.000 0.802 202 G HN 1.083 nan 8.290 nan 0.000 0.535 203 G N -0.836 108.018 108.800 0.091 0.000 3.215 203 G HA2 0.387 4.346 3.960 -0.002 0.000 0.236 203 G HA3 0.387 4.346 3.960 -0.002 0.000 0.236 203 G C 0.353 175.287 174.900 0.056 0.000 1.029 203 G CA 0.915 46.060 45.100 0.076 0.000 0.909 203 G HN 0.688 nan 8.290 nan 0.000 0.543 204 T N -2.186 112.414 114.554 0.075 0.000 2.896 204 T HA 0.686 5.035 4.350 -0.002 0.000 0.297 204 T C -1.721 173.074 174.700 0.158 0.000 1.108 204 T CA -0.940 61.209 62.100 0.082 0.000 1.004 204 T CB 2.730 71.648 68.868 0.084 0.000 1.159 204 T HN 0.152 nan 8.240 nan 0.000 0.499 205 F N 1.572 121.492 119.950 -0.051 0.000 2.507 205 F HA 0.613 5.139 4.527 -0.002 0.000 0.328 205 F C -1.561 174.181 175.800 -0.096 0.000 1.136 205 F CA -1.576 56.364 58.000 -0.100 0.000 0.930 205 F CB 1.398 40.332 39.000 -0.110 0.000 1.166 205 F HN 0.626 nan 8.300 nan 0.000 0.436 206 D N 5.855 126.015 120.400 -0.400 0.000 2.629 206 D HA 0.426 5.065 4.640 -0.002 0.000 0.250 206 D C -1.106 174.852 176.300 -0.572 0.000 1.126 206 D CA -0.186 53.560 54.000 -0.424 0.000 0.852 206 D CB 2.950 43.686 40.800 -0.107 0.000 1.335 206 D HN 0.240 nan 8.370 nan 0.000 0.518 207 V N 1.745 121.322 119.914 -0.560 0.000 2.417 207 V HA 0.456 4.574 4.120 -0.002 0.000 0.291 207 V C -0.098 175.913 176.094 -0.138 0.000 1.024 207 V CA -0.354 61.741 62.300 -0.342 0.000 0.861 207 V CB 1.765 33.394 31.823 -0.323 0.000 0.985 207 V HN 0.487 nan 8.190 nan 0.000 0.436 208 S N 5.452 121.127 115.700 -0.043 0.000 2.538 208 S HA 0.694 5.163 4.470 -0.002 0.000 0.288 208 S C -0.651 173.978 174.600 0.048 0.000 1.108 208 S CA -0.473 57.730 58.200 0.005 0.000 0.971 208 S CB 1.715 64.919 63.200 0.007 0.000 1.041 208 S HN 0.532 nan 8.310 nan 0.000 0.483 209 I N 3.468 124.074 120.570 0.061 0.000 2.362 209 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 209 I C -0.918 175.253 176.117 0.090 0.000 0.994 209 I CA -0.531 60.819 61.300 0.083 0.000 1.158 209 I CB 1.054 39.108 38.000 0.090 0.000 1.315 209 I HN 0.334 nan 8.210 nan 0.000 0.451 210 L N 5.525 126.813 121.223 0.109 0.000 2.334 210 L HA 0.606 4.944 4.340 -0.002 0.000 0.273 210 L C -0.193 176.734 176.870 0.094 0.000 1.013 210 L CA -0.562 54.361 54.840 0.138 0.000 0.816 210 L CB 2.026 44.228 42.059 0.238 0.000 1.278 210 L HN 0.449 nan 8.230 nan 0.000 0.431 211 T N 3.254 117.846 114.554 0.063 0.000 2.792 211 T HA 0.653 5.002 4.350 -0.002 0.000 0.280 211 T C -0.362 174.283 174.700 -0.091 0.000 0.990 211 T CA -0.257 61.846 62.100 0.004 0.000 0.960 211 T CB 1.071 69.950 68.868 0.018 0.000 0.939 211 T HN 0.271 nan 8.240 nan 0.000 0.439 212 I N 2.779 123.235 120.570 -0.190 0.000 2.465 212 I HA 0.573 4.742 4.170 -0.002 0.000 0.291 212 I C -0.083 175.871 176.117 -0.272 0.000 1.014 212 I CA -0.682 60.384 61.300 -0.389 0.000 1.093 212 I CB 2.003 39.641 38.000 -0.603 0.000 1.267 212 I HN 0.529 nan 8.210 nan 0.000 0.431 213 E N 3.982 124.036 120.200 -0.242 0.000 2.321 213 E HA 0.369 4.718 4.350 -0.002 0.000 0.281 213 E C -0.280 176.242 176.600 -0.130 0.000 0.910 213 E CA 0.319 56.625 56.400 -0.158 0.000 0.770 213 E CB 1.890 31.528 29.700 -0.103 0.000 1.225 213 E HN 0.812 nan 8.360 nan 0.000 0.417 214 D N 2.136 122.472 120.400 -0.106 0.000 2.837 214 D HA -0.193 4.446 4.640 -0.002 0.000 0.230 214 D C 0.931 177.188 176.300 -0.071 0.000 1.152 214 D CA 1.549 55.506 54.000 -0.072 0.000 0.736 214 D CB -2.281 38.490 40.800 -0.048 0.000 1.084 214 D HN 1.444 nan 8.370 nan 0.000 0.429 215 G N -1.831 106.901 108.800 -0.114 0.000 2.184 215 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.264 215 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.264 215 G C 0.388 175.252 174.900 -0.061 0.000 0.975 215 G CA 0.502 45.551 45.100 -0.084 0.000 0.642 215 G HN 1.569 nan 8.290 nan 0.000 0.536 216 I N 0.498 121.002 120.570 -0.109 0.000 2.359 216 I HA 0.554 4.723 4.170 -0.002 0.000 0.294 216 I C -0.034 176.016 176.117 -0.111 0.000 0.987 216 I CA -0.976 60.313 61.300 -0.018 0.000 1.225 216 I CB 0.969 38.966 38.000 -0.004 0.000 1.366 216 I HN -0.077 nan 8.210 nan 0.000 0.466 217 F N 4.186 124.135 119.950 -0.002 0.000 2.399 217 F HA 0.413 4.939 4.527 -0.002 0.000 0.334 217 F C 0.444 176.248 175.800 0.005 0.000 1.097 217 F CA -0.469 57.533 58.000 0.002 0.000 1.076 217 F CB 1.219 40.219 39.000 0.001 0.000 1.162 217 F HN 0.412 nan 8.300 nan 0.000 0.495 218 E N 2.204 122.510 120.200 0.176 0.000 2.224 218 E HA 0.437 4.786 4.350 -0.002 0.000 0.265 218 E C -1.664 175.009 176.600 0.121 0.000 0.878 218 E CA -0.659 55.810 56.400 0.114 0.000 0.759 218 E CB 1.834 31.570 29.700 0.060 0.000 1.164 218 E HN 0.405 nan 8.360 nan 0.000 0.414 219 V N 6.647 126.621 119.914 0.101 0.000 2.370 219 V HA 0.057 4.175 4.120 -0.002 0.000 0.257 219 V C 1.236 177.371 176.094 0.069 0.000 1.064 219 V CA -0.208 62.143 62.300 0.085 0.000 0.975 219 V CB 0.725 32.587 31.823 0.065 0.000 1.067 219 V HN 0.659 nan 8.190 nan 0.000 0.485 220 K N 2.755 123.197 120.400 0.069 0.000 2.062 220 K HA 0.041 4.360 4.320 -0.002 0.000 0.205 220 K C 0.869 177.501 176.600 0.052 0.000 1.051 220 K CA 1.093 57.415 56.287 0.058 0.000 0.941 220 K CB 0.181 32.718 32.500 0.062 0.000 0.719 220 K HN 0.818 nan 8.250 nan 0.000 0.440 221 S N -0.867 114.865 115.700 0.053 0.000 2.567 221 S HA 0.448 4.917 4.470 -0.002 0.000 0.270 221 S C -0.688 173.933 174.600 0.034 0.000 1.152 221 S CA -0.865 57.361 58.200 0.043 0.000 0.835 221 S CB 2.138 65.363 63.200 0.042 0.000 1.115 221 S HN 0.146 nan 8.310 nan 0.000 0.459 222 T N -1.487 113.080 114.554 0.021 0.000 2.916 222 T HA 0.941 5.290 4.350 -0.002 0.000 0.305 222 T C -0.377 174.301 174.700 -0.037 0.000 1.119 222 T CA -0.341 61.760 62.100 0.001 0.000 1.008 222 T CB 1.209 70.101 68.868 0.041 0.000 1.129 222 T HN 2.017 nan 8.240 nan 0.000 0.480 223 A N 0.344 123.105 122.820 -0.100 0.000 2.568 223 A HA 1.091 5.410 4.320 -0.002 0.000 0.291 223 A C 0.151 177.578 177.584 -0.262 0.000 1.159 223 A CA -0.258 51.697 52.037 -0.137 0.000 0.679 223 A CB 1.087 20.024 19.000 -0.105 0.000 1.285 223 A HN 2.403 nan 8.150 nan 0.000 0.428 224 G N -0.792 107.860 108.800 -0.247 0.000 2.302 224 G HA2 0.469 4.428 3.960 -0.002 0.000 0.264 224 G HA3 0.469 4.428 3.960 -0.002 0.000 0.264 224 G C -2.283 172.559 174.900 -0.096 0.000 1.335 224 G CA 0.235 45.133 45.100 -0.336 0.000 0.982 224 G HN 1.292 nan 8.290 nan 0.000 0.473 225 D N -0.565 119.825 120.400 -0.017 0.000 2.764 225 D HA 0.490 5.129 4.640 -0.002 0.000 0.227 225 D C 1.351 177.646 176.300 -0.008 0.000 1.347 225 D CA 0.432 54.454 54.000 0.037 0.000 0.953 225 D CB 1.385 42.276 40.800 0.152 0.000 1.476 225 D HN 0.729 nan 8.370 nan 0.000 0.585 226 T N 0.028 114.507 114.554 -0.125 0.000 3.163 226 T HA -0.014 4.335 4.350 -0.002 0.000 0.260 226 T C 0.657 175.080 174.700 -0.462 0.000 1.156 226 T CA 0.739 62.683 62.100 -0.259 0.000 1.072 226 T CB -0.174 68.479 68.868 -0.359 0.000 0.937 226 T HN 0.411 nan 8.240 nan 0.000 0.528 227 H N -0.021 119.065 119.070 0.026 0.000 2.587 227 H HA 0.524 5.079 4.556 -0.002 0.000 0.245 227 H C -0.982 174.341 175.328 -0.009 0.000 1.238 227 H CA -0.699 55.351 56.048 0.003 0.000 0.963 227 H CB 0.500 30.242 29.762 -0.033 0.000 1.904 227 H HN 0.239 nan 8.280 nan 0.000 0.584 228 L N 0.523 121.784 121.223 0.063 0.000 2.476 228 L HA 0.696 5.035 4.340 -0.002 0.000 0.269 228 L C -0.388 176.453 176.870 -0.050 0.000 0.965 228 L CA -0.152 54.692 54.840 0.007 0.000 0.845 228 L CB 1.740 43.840 42.059 0.068 0.000 1.259 228 L HN 0.324 nan 8.230 nan 0.000 0.403 229 G N 1.881 110.542 108.800 -0.232 0.000 2.554 229 G HA2 0.414 4.372 3.960 -0.002 0.000 0.306 229 G HA3 0.414 4.372 3.960 -0.002 0.000 0.306 229 G C 0.289 174.811 174.900 -0.631 0.000 1.320 229 G CA -0.102 44.844 45.100 -0.256 0.000 0.800 229 G HN 0.816 nan 8.290 nan 0.000 0.481 230 G N -0.548 108.068 108.800 -0.307 0.000 2.475 230 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.220 230 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.220 230 G C 1.206 176.016 174.900 -0.149 0.000 1.125 230 G CA 1.636 46.628 45.100 -0.179 0.000 0.755 230 G HN 0.658 nan 8.290 nan 0.000 0.565 231 E N 0.437 120.573 120.200 -0.107 0.000 2.153 231 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 231 E C 1.895 178.456 176.600 -0.066 0.000 0.988 231 E CA 0.936 57.320 56.400 -0.025 0.000 0.811 231 E CB -0.010 29.699 29.700 0.015 0.000 0.746 231 E HN 0.438 nan 8.360 nan 0.000 0.466 232 D N 0.109 120.373 120.400 -0.226 0.000 2.178 232 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 232 D C 1.649 177.935 176.300 -0.023 0.000 0.974 232 D CA 0.834 54.734 54.000 -0.166 0.000 0.841 232 D CB -0.044 40.615 40.800 -0.234 0.000 0.953 232 D HN 0.175 nan 8.370 nan 0.000 0.478 233 F N 1.919 121.938 119.950 0.115 0.000 2.234 233 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 233 F C 2.126 178.046 175.800 0.200 0.000 1.087 233 F CA 0.376 58.457 58.000 0.135 0.000 1.340 233 F CB -0.840 38.344 39.000 0.306 0.000 1.031 233 F HN -0.155 nan 8.300 nan 0.000 0.500 234 D N 0.187 120.781 120.400 0.324 0.000 2.117 234 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 234 D C 1.809 178.227 176.300 0.197 0.000 0.987 234 D CA 1.166 55.322 54.000 0.259 0.000 0.829 234 D CB -0.760 40.147 40.800 0.177 0.000 0.961 234 D HN 0.391 nan 8.370 nan 0.000 0.460 235 N N 0.442 119.222 118.700 0.134 0.000 2.104 235 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 235 N C 1.828 177.399 175.510 0.102 0.000 1.024 235 N CA 0.563 53.670 53.050 0.095 0.000 0.853 235 N CB 0.157 38.673 38.487 0.049 0.000 1.008 235 N HN 0.016 nan 8.380 nan 0.000 0.424 236 R N 0.882 121.444 120.500 0.104 0.000 2.096 236 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 236 R C 2.079 178.434 176.300 0.092 0.000 1.127 236 R CA 1.120 57.258 56.100 0.062 0.000 0.968 236 R CB -0.560 29.742 30.300 0.004 0.000 0.861 236 R HN 0.430 nan 8.270 nan 0.000 0.440 237 M N -0.117 119.589 119.600 0.176 0.000 2.132 237 M HA -0.111 4.367 4.480 -0.002 0.000 0.263 237 M C 2.350 178.823 176.300 0.288 0.000 1.065 237 M CA 1.203 56.642 55.300 0.233 0.000 1.122 237 M CB -0.327 32.500 32.600 0.378 0.000 1.365 237 M HN -0.143 nan 8.290 nan 0.000 0.411 238 V N 1.311 121.379 119.914 0.257 0.000 2.287 238 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 238 V C 1.745 177.944 176.094 0.175 0.000 1.053 238 V CA 2.224 64.667 62.300 0.238 0.000 1.027 238 V CB -1.022 30.891 31.823 0.151 0.000 0.646 238 V HN 0.538 nan 8.190 nan 0.000 0.447 239 N N -0.761 118.009 118.700 0.117 0.000 2.104 239 N HA -0.258 4.481 4.740 -0.002 0.000 0.190 239 N C 1.904 177.458 175.510 0.072 0.000 1.024 239 N CA 1.450 54.544 53.050 0.074 0.000 0.853 239 N CB -0.284 38.233 38.487 0.050 0.000 1.008 239 N HN 0.634 nan 8.380 nan 0.000 0.424 240 H N 0.193 119.231 119.070 -0.053 0.000 2.319 240 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 240 H C 1.407 176.651 175.328 -0.140 0.000 1.092 240 H CA 1.720 57.667 56.048 -0.169 0.000 1.302 240 H CB -0.214 29.340 29.762 -0.348 0.000 1.373 240 H HN 0.157 nan 8.280 nan 0.000 0.497 241 F N -0.280 119.733 119.950 0.104 0.000 2.367 241 F HA 0.042 4.567 4.527 -0.002 0.000 0.298 241 F C 2.361 178.171 175.800 0.017 0.000 1.094 241 F CA 0.517 58.589 58.000 0.120 0.000 1.409 241 F CB -0.316 38.885 39.000 0.335 0.000 1.064 241 F HN 0.208 nan 8.300 nan 0.000 0.528 242 I N -0.407 120.238 120.570 0.124 0.000 2.252 242 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 242 I C 2.594 178.732 176.117 0.035 0.000 1.102 242 I CA 1.173 62.478 61.300 0.009 0.000 1.385 242 I CB -0.650 37.338 38.000 -0.020 0.000 1.064 242 I HN 0.080 nan 8.210 nan 0.000 0.414 243 A N 0.331 123.160 122.820 0.014 0.000 1.933 243 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 243 A C 2.304 179.895 177.584 0.013 0.000 1.175 243 A CA 1.913 53.948 52.037 -0.002 0.000 0.628 243 A CB -0.598 18.382 19.000 -0.034 0.000 0.814 243 A HN 0.515 nan 8.150 nan 0.000 0.444 244 E N -1.462 118.752 120.200 0.023 0.000 2.072 244 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 244 E C 1.748 178.460 176.600 0.187 0.000 0.985 244 E CA 1.198 57.666 56.400 0.112 0.000 0.801 244 E CB -0.267 29.578 29.700 0.241 0.000 0.750 244 E HN 0.574 nan 8.360 nan 0.000 0.452 245 F N 1.682 121.634 119.950 0.003 0.000 2.186 245 F HA -0.068 4.458 4.527 -0.002 0.000 0.299 245 F C 2.259 178.054 175.800 -0.009 0.000 1.090 245 F CA 1.553 59.505 58.000 -0.081 0.000 1.307 245 F CB -0.020 38.713 39.000 -0.445 0.000 1.019 245 F HN -0.113 nan 8.300 nan 0.000 0.489 246 K N 0.169 120.674 120.400 0.175 0.000 2.057 246 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 246 K C 2.305 178.907 176.600 0.003 0.000 1.049 246 K CA 1.284 57.630 56.287 0.099 0.000 0.931 246 K CB -0.087 32.451 32.500 0.062 0.000 0.714 246 K HN 0.222 nan 8.250 nan 0.000 0.440 247 R N 0.128 120.617 120.500 -0.018 0.000 2.073 247 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 247 R C 2.685 178.908 176.300 -0.127 0.000 1.134 247 R CA 1.993 58.063 56.100 -0.050 0.000 0.952 247 R CB -0.354 29.927 30.300 -0.033 0.000 0.850 247 R HN 0.171 nan 8.270 nan 0.000 0.433 248 K N 0.735 120.997 120.400 -0.230 0.000 2.103 248 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 248 K C 1.581 177.765 176.600 -0.693 0.000 1.052 248 K CA 1.386 57.391 56.287 -0.470 0.000 0.945 248 K CB -0.549 31.594 32.500 -0.595 0.000 0.722 248 K HN 0.389 nan 8.250 nan 0.000 0.443 249 H N -1.551 117.350 119.070 -0.281 0.000 2.893 249 H HA 0.225 4.779 4.556 -0.002 0.000 0.270 249 H C 1.086 176.366 175.328 -0.081 0.000 1.095 249 H CA 0.664 56.564 56.048 -0.246 0.000 1.186 249 H CB 0.762 30.209 29.762 -0.526 0.000 1.562 249 H HN 0.539 nan 8.280 nan 0.000 0.536 250 K N 1.505 121.914 120.400 0.015 0.000 3.071 250 K HA -0.243 4.076 4.320 -0.002 0.000 0.265 250 K C -0.042 176.625 176.600 0.110 0.000 1.060 250 K CA 1.592 57.910 56.287 0.050 0.000 0.767 250 K CB -2.856 29.667 32.500 0.038 0.000 1.241 250 K HN 0.506 nan 8.250 nan 0.000 0.486 251 K N -0.055 120.449 120.400 0.172 0.000 2.468 251 K HA 0.479 4.798 4.320 -0.002 0.000 0.252 251 K C -1.368 175.311 176.600 0.132 0.000 0.932 251 K CA -0.841 55.577 56.287 0.217 0.000 0.794 251 K CB 1.915 34.663 32.500 0.414 0.000 1.241 251 K HN 0.364 nan 8.250 nan 0.000 0.428 252 D N 3.151 123.542 120.400 -0.014 0.000 2.329 252 D HA 0.160 4.798 4.640 -0.002 0.000 0.232 252 D C 0.762 176.830 176.300 -0.388 0.000 1.088 252 D CA -0.684 53.243 54.000 -0.123 0.000 0.835 252 D CB 0.765 41.531 40.800 -0.057 0.000 1.078 252 D HN 0.595 nan 8.370 nan 0.000 0.495 253 I N 0.698 120.936 120.570 -0.555 0.000 3.684 253 I HA 0.053 4.222 4.170 -0.002 0.000 0.304 253 I C 1.120 177.015 176.117 -0.369 0.000 1.278 253 I CA -0.226 60.596 61.300 -0.796 0.000 1.272 253 I CB 0.062 37.527 38.000 -0.891 0.000 1.029 253 I HN 0.096 nan 8.210 nan 0.000 0.458 254 S N 1.809 117.374 115.700 -0.224 0.000 2.407 254 S HA -0.164 4.305 4.470 -0.002 0.000 0.235 254 S C 1.603 176.162 174.600 -0.067 0.000 1.036 254 S CA 1.722 59.854 58.200 -0.113 0.000 1.013 254 S CB -0.294 62.864 63.200 -0.069 0.000 0.820 254 S HN 0.597 nan 8.310 nan 0.000 0.476 255 E N 0.871 121.037 120.200 -0.057 0.000 2.479 255 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 255 E C 0.206 176.820 176.600 0.023 0.000 1.049 255 E CA -0.066 56.331 56.400 -0.005 0.000 0.870 255 E CB -0.185 29.523 29.700 0.013 0.000 0.944 255 E HN 0.322 nan 8.360 nan 0.000 0.492 256 N N 1.821 120.529 118.700 0.014 0.000 2.527 256 N HA 0.051 4.790 4.740 -0.002 0.000 0.236 256 N C 0.666 176.194 175.510 0.031 0.000 0.999 256 N CA -0.011 53.080 53.050 0.069 0.000 0.935 256 N CB 0.658 39.257 38.487 0.186 0.000 1.132 256 N HN -0.098 nan 8.380 nan 0.000 0.511 257 K N 2.129 122.552 120.400 0.039 0.000 2.074 257 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 257 K C 1.764 178.384 176.600 0.032 0.000 1.048 257 K CA 1.354 57.663 56.287 0.037 0.000 0.926 257 K CB 0.157 32.688 32.500 0.051 0.000 0.713 257 K HN 0.455 nan 8.250 nan 0.000 0.444 258 R N 0.692 121.214 120.500 0.037 0.000 2.092 258 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 258 R C 2.233 178.543 176.300 0.016 0.000 1.119 258 R CA 1.233 57.351 56.100 0.030 0.000 0.970 258 R CB -0.152 30.167 30.300 0.032 0.000 0.864 258 R HN 0.212 nan 8.270 nan 0.000 0.440 259 A N 0.235 123.064 122.820 0.015 0.000 1.877 259 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 259 A C 2.225 179.773 177.584 -0.059 0.000 1.186 259 A CA 1.564 53.585 52.037 -0.027 0.000 0.620 259 A CB -0.594 18.380 19.000 -0.044 0.000 0.822 259 A HN 0.211 nan 8.150 nan 0.000 0.443 260 V N 0.239 120.123 119.914 -0.050 0.000 2.343 260 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 260 V C 2.690 178.783 176.094 -0.001 0.000 1.051 260 V CA 2.389 64.668 62.300 -0.035 0.000 1.036 260 V CB -0.867 30.944 31.823 -0.020 0.000 0.654 260 V HN 0.647 nan 8.190 nan 0.000 0.451 261 R N 0.834 121.339 120.500 0.008 0.000 2.073 261 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 261 R C 2.350 178.656 176.300 0.010 0.000 1.134 261 R CA 1.693 57.802 56.100 0.014 0.000 0.952 261 R CB -0.550 29.761 30.300 0.018 0.000 0.850 261 R HN 0.453 nan 8.270 nan 0.000 0.433 262 R N -0.175 120.328 120.500 0.005 0.000 2.096 262 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 262 R C 2.174 178.482 176.300 0.014 0.000 1.127 262 R CA 1.378 57.481 56.100 0.006 0.000 0.968 262 R CB -0.619 29.685 30.300 0.007 0.000 0.861 262 R HN 0.189 nan 8.270 nan 0.000 0.440 263 L N 1.316 122.547 121.223 0.013 0.000 2.056 263 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 263 L C 2.423 179.337 176.870 0.073 0.000 1.078 263 L CA 1.707 56.573 54.840 0.043 0.000 0.749 263 L CB -0.448 41.627 42.059 0.026 0.000 0.901 263 L HN 0.007 nan 8.230 nan 0.000 0.433 264 R N -1.271 119.267 120.500 0.063 0.000 2.081 264 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 264 R C 1.982 178.321 176.300 0.064 0.000 1.131 264 R CA 1.986 58.133 56.100 0.079 0.000 0.960 264 R CB -0.464 29.871 30.300 0.058 0.000 0.856 264 R HN 0.410 nan 8.270 nan 0.000 0.436 265 T N 0.578 115.153 114.554 0.035 0.000 2.746 265 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 265 T C 1.791 176.502 174.700 0.019 0.000 1.039 265 T CA 1.430 63.542 62.100 0.019 0.000 1.142 265 T CB -0.265 68.603 68.868 -0.001 0.000 0.866 265 T HN 0.482 nan 8.240 nan 0.000 0.444 266 A N 0.233 123.062 122.820 0.015 0.000 1.969 266 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 266 A C 2.648 180.241 177.584 0.014 0.000 1.169 266 A CA 1.190 53.222 52.037 -0.008 0.000 0.635 266 A CB -1.146 17.834 19.000 -0.034 0.000 0.810 266 A HN 0.623 nan 8.150 nan 0.000 0.445 267 C N -0.962 118.383 119.300 0.075 0.000 2.466 267 C HA -0.038 4.421 4.460 -0.002 0.000 0.278 267 C C 2.674 177.727 174.990 0.105 0.000 1.288 267 C CA 1.084 60.189 59.018 0.145 0.000 1.722 267 C CB -0.728 27.160 27.740 0.247 0.000 2.017 267 C HN 0.693 nan 8.230 nan 0.000 0.488 268 E N 1.395 121.649 120.200 0.090 0.000 2.077 268 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 268 E C 2.395 179.012 176.600 0.029 0.000 0.989 268 E CA 1.093 57.541 56.400 0.079 0.000 0.800 268 E CB -0.420 29.329 29.700 0.082 0.000 0.746 268 E HN 0.614 nan 8.360 nan 0.000 0.452 269 R N 0.180 120.686 120.500 0.010 0.000 2.075 269 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 269 R C 2.236 178.511 176.300 -0.042 0.000 1.126 269 R CA 1.369 57.459 56.100 -0.018 0.000 0.963 269 R CB -0.308 29.977 30.300 -0.025 0.000 0.858 269 R HN 0.126 nan 8.270 nan 0.000 0.435 270 A N 1.678 124.475 122.820 -0.038 0.000 1.902 270 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 270 A C 2.131 179.633 177.584 -0.137 0.000 1.181 270 A CA 1.622 53.622 52.037 -0.061 0.000 0.623 270 A CB -0.524 18.466 19.000 -0.016 0.000 0.818 270 A HN 0.455 nan 8.150 nan 0.000 0.443 271 K N -0.239 120.061 120.400 -0.166 0.000 2.032 271 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 271 K C 2.238 178.683 176.600 -0.259 0.000 1.048 271 K CA 1.563 57.623 56.287 -0.380 0.000 0.927 271 K CB -0.230 32.151 32.500 -0.198 0.000 0.712 271 K HN 0.458 nan 8.250 nan 0.000 0.441 272 R N -0.166 120.264 120.500 -0.117 0.000 2.081 272 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 272 R C 2.371 178.619 176.300 -0.087 0.000 1.131 272 R CA 1.876 57.929 56.100 -0.079 0.000 0.960 272 R CB -0.574 29.696 30.300 -0.049 0.000 0.856 272 R HN 0.280 nan 8.270 nan 0.000 0.436 273 T N 1.890 116.389 114.554 -0.090 0.000 2.788 273 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 273 T C 1.775 176.424 174.700 -0.085 0.000 1.044 273 T CA 0.976 63.031 62.100 -0.075 0.000 1.139 273 T CB -0.117 68.712 68.868 -0.066 0.000 0.867 273 T HN 0.164 nan 8.240 nan 0.000 0.454 274 L N 0.994 122.133 121.223 -0.139 0.000 2.549 274 L HA -0.013 4.326 4.340 -0.002 0.000 0.229 274 L C 2.377 179.197 176.870 -0.082 0.000 1.158 274 L CA 0.530 55.290 54.840 -0.134 0.000 0.842 274 L CB -0.400 41.498 42.059 -0.269 0.000 0.952 274 L HN 0.209 nan 8.230 nan 0.000 0.452 275 S N -0.996 114.657 115.700 -0.078 0.000 2.527 275 S HA -0.044 4.424 4.470 -0.002 0.000 0.222 275 S C 1.814 176.399 174.600 -0.026 0.000 0.985 275 S CA 1.027 59.204 58.200 -0.038 0.000 0.921 275 S CB 0.143 63.324 63.200 -0.032 0.000 0.772 275 S HN 0.616 nan 8.310 nan 0.000 0.529 276 S N -0.828 114.854 115.700 -0.030 0.000 2.687 276 S HA 0.380 4.849 4.470 -0.002 0.000 0.247 276 S C 0.331 174.921 174.600 -0.017 0.000 1.050 276 S CA -0.488 57.700 58.200 -0.020 0.000 1.063 276 S CB 0.586 63.773 63.200 -0.021 0.000 1.039 276 S HN 0.104 nan 8.310 nan 0.000 0.580 277 S N 1.317 117.005 115.700 -0.019 0.000 2.595 277 S HA 0.514 4.983 4.470 -0.002 0.000 0.281 277 S C 0.525 175.122 174.600 -0.006 0.000 1.117 277 S CA -0.243 57.950 58.200 -0.012 0.000 0.873 277 S CB 1.859 65.049 63.200 -0.017 0.000 1.108 277 S HN 0.442 nan 8.310 nan 0.000 0.477 278 T N -1.119 113.438 114.554 0.005 0.000 3.129 278 T HA 0.146 4.495 4.350 -0.002 0.000 0.251 278 T C 0.220 174.934 174.700 0.023 0.000 1.117 278 T CA 0.050 62.161 62.100 0.018 0.000 1.034 278 T CB -0.287 68.593 68.868 0.020 0.000 0.968 278 T HN 0.627 nan 8.240 nan 0.000 0.526 279 Q N 0.169 119.977 119.800 0.012 0.000 2.435 279 Q HA 0.742 5.081 4.340 -0.002 0.000 0.282 279 Q C -2.002 173.998 176.000 0.001 0.000 1.020 279 Q CA -1.276 54.538 55.803 0.019 0.000 0.820 279 Q CB 1.764 30.516 28.738 0.023 0.000 1.436 279 Q HN 0.216 nan 8.270 nan 0.000 0.395 280 A N 0.873 123.697 122.820 0.006 0.000 2.520 280 A HA 0.744 5.063 4.320 -0.002 0.000 0.298 280 A C -1.054 176.517 177.584 -0.021 0.000 1.051 280 A CA -0.576 51.450 52.037 -0.017 0.000 0.690 280 A CB 2.015 20.994 19.000 -0.035 0.000 1.281 280 A HN 0.612 nan 8.150 nan 0.000 0.402 281 S N 0.396 116.064 115.700 -0.054 0.000 2.541 281 S HA 0.684 5.153 4.470 -0.002 0.000 0.283 281 S C -0.633 173.876 174.600 -0.152 0.000 1.196 281 S CA -0.227 57.918 58.200 -0.092 0.000 1.062 281 S CB 0.800 63.946 63.200 -0.089 0.000 1.009 281 S HN 0.468 nan 8.310 nan 0.000 0.502 282 I N 2.571 122.998 120.570 -0.238 0.000 2.410 282 I HA 0.336 4.505 4.170 -0.002 0.000 0.286 282 I C -0.226 175.656 176.117 -0.392 0.000 1.009 282 I CA -0.075 61.037 61.300 -0.314 0.000 1.111 282 I CB 1.481 39.193 38.000 -0.480 0.000 1.262 282 I HN 0.600 nan 8.210 nan 0.000 0.443 283 E N 7.254 127.210 120.200 -0.406 0.000 2.279 283 E HA 0.552 4.901 4.350 -0.002 0.000 0.252 283 E C -1.104 175.225 176.600 -0.450 0.000 0.894 283 E CA -0.319 55.649 56.400 -0.720 0.000 0.785 283 E CB 1.998 31.114 29.700 -0.974 0.000 1.237 283 E HN 0.417 nan 8.360 nan 0.000 0.418 284 I N 2.477 122.918 120.570 -0.214 0.000 2.418 284 I HA 0.256 4.425 4.170 -0.002 0.000 0.287 284 I C -0.460 175.759 176.117 0.170 0.000 1.008 284 I CA -0.987 60.318 61.300 0.008 0.000 1.104 284 I CB 1.495 39.562 38.000 0.112 0.000 1.264 284 I HN 0.287 nan 8.210 nan 0.000 0.438 285 D N 4.603 125.090 120.400 0.145 0.000 2.350 285 D HA 0.118 4.757 4.640 -0.002 0.000 0.249 285 D C 0.375 176.765 176.300 0.149 0.000 1.119 285 D CA 0.264 54.390 54.000 0.210 0.000 0.886 285 D CB 1.251 42.143 40.800 0.152 0.000 1.195 285 D HN 0.511 nan 8.370 nan 0.000 0.437 286 S N 0.841 116.631 115.700 0.151 0.000 3.405 286 S HA -0.217 4.252 4.470 -0.002 0.000 0.373 286 S C 1.108 175.763 174.600 0.092 0.000 0.939 286 S CA -0.108 58.153 58.200 0.102 0.000 1.295 286 S CB -0.862 62.373 63.200 0.058 0.000 0.919 286 S HN 0.502 nan 8.310 nan 0.000 0.535 287 L N 0.373 121.674 121.223 0.130 0.000 2.056 287 L HA 0.247 4.586 4.340 -0.002 0.000 0.207 287 L C 0.403 177.301 176.870 0.047 0.000 1.078 287 L CA 1.894 56.769 54.840 0.059 0.000 0.749 287 L CB 0.010 42.080 42.059 0.018 0.000 0.901 287 L HN 0.663 nan 8.230 nan 0.000 0.433 288 Y N -0.159 120.081 120.300 -0.099 0.000 2.399 288 Y HA 0.289 4.838 4.550 -0.002 0.000 0.327 288 Y C -0.099 175.808 175.900 0.011 0.000 1.111 288 Y CA -1.430 56.608 58.100 -0.104 0.000 1.047 288 Y CB 0.803 39.089 38.460 -0.289 0.000 1.259 288 Y HN 0.314 nan 8.280 nan 0.000 0.434 289 E N 3.982 123.935 120.200 -0.411 0.000 2.328 289 E HA -0.279 4.070 4.350 -0.002 0.000 0.233 289 E C 1.074 177.620 176.600 -0.089 0.000 1.219 289 E CA 1.117 57.347 56.400 -0.283 0.000 0.717 289 E CB -1.269 28.233 29.700 -0.329 0.000 1.210 289 E HN 1.299 nan 8.360 nan 0.000 0.381 290 G N -0.359 108.415 108.800 -0.043 0.000 2.184 290 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.264 290 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.264 290 G C 0.334 175.252 174.900 0.030 0.000 0.975 290 G CA 0.396 45.495 45.100 -0.001 0.000 0.642 290 G HN 0.438 nan 8.290 nan 0.000 0.536 291 I N 1.924 122.531 120.570 0.062 0.000 2.352 291 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 291 I C -0.128 176.090 176.117 0.168 0.000 1.036 291 I CA -0.809 60.523 61.300 0.054 0.000 1.336 291 I CB 0.704 38.684 38.000 -0.032 0.000 1.407 291 I HN -0.042 nan 8.210 nan 0.000 0.497 292 D N 5.714 126.208 120.400 0.156 0.000 2.362 292 D HA 0.153 4.791 4.640 -0.002 0.000 0.242 292 D C -0.693 175.900 176.300 0.488 0.000 1.132 292 D CA 0.267 54.445 54.000 0.297 0.000 0.907 292 D CB 1.232 42.133 40.800 0.168 0.000 1.195 292 D HN 0.209 nan 8.370 nan 0.000 0.429 293 F N 2.731 122.930 119.950 0.414 0.000 2.532 293 F HA 0.252 4.778 4.527 -0.002 0.000 0.365 293 F C -1.673 174.359 175.800 0.386 0.000 1.112 293 F CA -0.914 57.327 58.000 0.401 0.000 1.082 293 F CB 0.239 39.456 39.000 0.362 0.000 1.319 293 F HN 0.086 nan 8.300 nan 0.000 0.457 294 Y N 3.827 124.024 120.300 -0.173 0.000 2.334 294 Y HA 0.610 5.159 4.550 -0.002 0.000 0.336 294 Y C 0.540 176.206 175.900 -0.389 0.000 0.960 294 Y CA -0.718 57.235 58.100 -0.246 0.000 1.164 294 Y CB 1.722 40.128 38.460 -0.089 0.000 1.155 294 Y HN 0.606 nan 8.280 nan 0.000 0.478 295 T N 0.987 115.317 114.554 -0.374 0.000 2.612 295 T HA 0.793 5.142 4.350 -0.002 0.000 0.296 295 T C -1.130 173.454 174.700 -0.194 0.000 1.148 295 T CA -0.153 61.761 62.100 -0.310 0.000 1.077 295 T CB 0.941 69.485 68.868 -0.540 0.000 1.591 295 T HN 0.612 nan 8.240 nan 0.000 0.479 296 S N -0.073 115.601 115.700 -0.043 0.000 2.643 296 S HA 0.807 5.276 4.470 -0.002 0.000 0.270 296 S C -1.692 173.050 174.600 0.236 0.000 1.166 296 S CA -0.797 57.427 58.200 0.039 0.000 0.815 296 S CB 1.302 64.520 63.200 0.030 0.000 1.139 296 S HN 1.034 nan 8.310 nan 0.000 0.472 297 I N 1.470 122.172 120.570 0.219 0.000 2.722 297 I HA 0.561 4.730 4.170 -0.002 0.000 0.292 297 I C -0.526 175.680 176.117 0.148 0.000 1.267 297 I CA -0.336 61.126 61.300 0.271 0.000 1.036 297 I CB 2.278 40.537 38.000 0.432 0.000 1.281 297 I HN 1.109 nan 8.210 nan 0.000 0.423 298 T N 2.752 117.380 114.554 0.123 0.000 2.902 298 T HA 0.354 4.703 4.350 -0.002 0.000 0.280 298 T C 1.010 175.779 174.700 0.116 0.000 0.992 298 T CA -0.505 61.650 62.100 0.091 0.000 1.015 298 T CB 1.724 70.635 68.868 0.070 0.000 1.044 298 T HN 0.817 nan 8.240 nan 0.000 0.520 299 R N 0.500 121.061 120.500 0.102 0.000 2.081 299 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 299 R C 2.470 178.872 176.300 0.170 0.000 1.131 299 R CA 1.432 57.626 56.100 0.156 0.000 0.960 299 R CB -1.025 29.338 30.300 0.105 0.000 0.856 299 R HN 0.823 nan 8.270 nan 0.000 0.436 300 A N 1.104 123.981 122.820 0.095 0.000 1.908 300 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 300 A C 2.189 179.791 177.584 0.029 0.000 1.181 300 A CA 1.715 53.786 52.037 0.056 0.000 0.627 300 A CB -0.524 18.496 19.000 0.033 0.000 0.818 300 A HN 0.293 nan 8.150 nan 0.000 0.445 301 R N -1.098 119.421 120.500 0.032 0.000 2.075 301 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 301 R C 1.755 178.015 176.300 -0.067 0.000 1.126 301 R CA 1.646 57.719 56.100 -0.044 0.000 0.963 301 R CB -1.009 29.256 30.300 -0.058 0.000 0.858 301 R HN 0.513 nan 8.270 nan 0.000 0.435 302 F N 1.579 121.473 119.950 -0.094 0.000 2.126 302 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 302 F C 1.559 177.303 175.800 -0.094 0.000 1.096 302 F CA 1.945 59.898 58.000 -0.078 0.000 1.255 302 F CB -0.193 38.817 39.000 0.017 0.000 0.997 302 F HN 0.142 nan 8.300 nan 0.000 0.479 303 E N -0.132 119.985 120.200 -0.139 0.000 2.072 303 E HA -0.254 4.095 4.350 -0.002 0.000 0.191 303 E C 2.145 178.551 176.600 -0.324 0.000 0.985 303 E CA 1.300 57.581 56.400 -0.198 0.000 0.801 303 E CB -0.413 29.315 29.700 0.047 0.000 0.750 303 E HN 0.629 nan 8.360 nan 0.000 0.452 304 E N 1.244 121.313 120.200 -0.219 0.000 2.077 304 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 304 E C 2.125 178.548 176.600 -0.295 0.000 0.989 304 E CA 0.620 56.891 56.400 -0.214 0.000 0.800 304 E CB -0.019 29.596 29.700 -0.141 0.000 0.746 304 E HN 0.207 nan 8.360 nan 0.000 0.452 305 L N 0.397 121.413 121.223 -0.346 0.000 2.187 305 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 305 L C 1.129 177.746 176.870 -0.422 0.000 1.100 305 L CA 1.219 55.853 54.840 -0.342 0.000 0.765 305 L CB -0.194 41.662 42.059 -0.338 0.000 0.904 305 L HN 0.168 nan 8.230 nan 0.000 0.437 306 N N -1.421 116.858 118.700 -0.701 0.000 2.200 306 N HA 0.191 4.930 4.740 -0.002 0.000 0.224 306 N C 1.508 176.404 175.510 -1.023 0.000 1.179 306 N CA 0.431 52.890 53.050 -0.985 0.000 0.877 306 N CB 0.543 37.956 38.487 -1.791 0.000 1.072 306 N HN 0.110 nan 8.380 nan 0.000 0.519 307 A N 1.731 124.188 122.820 -0.604 0.000 1.903 307 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 307 A C 1.901 179.356 177.584 -0.215 0.000 1.191 307 A CA 2.160 53.989 52.037 -0.346 0.000 0.638 307 A CB -0.497 18.387 19.000 -0.193 0.000 0.823 307 A HN 0.498 nan 8.150 nan 0.000 0.451 308 D N 0.310 120.598 120.400 -0.186 0.000 2.117 308 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 308 D C 1.905 178.171 176.300 -0.057 0.000 0.982 308 D CA 1.425 55.370 54.000 -0.093 0.000 0.828 308 D CB -0.768 39.987 40.800 -0.075 0.000 0.967 308 D HN 0.506 nan 8.370 nan 0.000 0.464 309 L N -0.857 120.306 121.223 -0.100 0.000 2.093 309 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 309 L C 2.662 179.624 176.870 0.154 0.000 1.085 309 L CA 0.717 55.581 54.840 0.041 0.000 0.755 309 L CB -0.450 41.694 42.059 0.141 0.000 0.904 309 L HN -0.109 nan 8.230 nan 0.000 0.435 310 F N 0.347 120.229 119.950 -0.115 0.000 2.113 310 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 310 F C 2.803 178.555 175.800 -0.080 0.000 1.103 310 F CA 1.133 59.040 58.000 -0.156 0.000 1.248 310 F CB -1.010 37.846 39.000 -0.241 0.000 0.999 310 F HN -0.008 nan 8.300 nan 0.000 0.475 311 R N 0.360 120.944 120.500 0.140 0.000 2.120 311 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 311 R C 2.343 178.680 176.300 0.062 0.000 1.123 311 R CA 1.253 57.400 56.100 0.077 0.000 0.975 311 R CB -0.762 29.565 30.300 0.045 0.000 0.866 311 R HN 0.331 nan 8.270 nan 0.000 0.446 312 G N -0.559 108.277 108.800 0.060 0.000 2.509 312 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 312 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 312 G C 1.317 176.261 174.900 0.073 0.000 1.124 312 G CA 1.051 46.186 45.100 0.058 0.000 0.776 312 G HN 0.543 nan 8.290 nan 0.000 0.547 313 T N -0.734 113.844 114.554 0.039 0.000 3.007 313 T HA 0.081 4.430 4.350 -0.002 0.000 0.270 313 T C 2.233 177.081 174.700 0.247 0.000 1.107 313 T CA 0.494 62.592 62.100 -0.003 0.000 1.118 313 T CB -0.168 68.570 68.868 -0.216 0.000 0.889 313 T HN 0.232 nan 8.240 nan 0.000 0.506 314 L N 0.549 121.831 121.223 0.098 0.000 2.313 314 L HA 0.047 4.386 4.340 -0.002 0.000 0.214 314 L C 2.465 179.276 176.870 -0.098 0.000 1.119 314 L CA 0.751 55.542 54.840 -0.082 0.000 0.809 314 L CB -0.466 41.484 42.059 -0.182 0.000 0.933 314 L HN 0.176 nan 8.230 nan 0.000 0.449 315 D N 0.660 121.075 120.400 0.024 0.000 2.084 315 D HA -0.133 4.506 4.640 -0.002 0.000 0.194 315 D C -0.371 175.952 176.300 0.039 0.000 0.990 315 D CA 1.442 55.460 54.000 0.031 0.000 0.826 315 D CB -1.343 39.490 40.800 0.055 0.000 0.971 315 D HN 0.240 nan 8.370 nan 0.000 0.453 316 P HA -0.077 nan 4.420 nan 0.000 0.218 316 P C 1.746 179.051 177.300 0.009 0.000 1.149 316 P CA 0.578 63.701 63.100 0.038 0.000 0.817 316 P CB 0.167 31.879 31.700 0.019 0.000 0.785 317 V N 0.241 120.175 119.914 0.034 0.000 2.295 317 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 317 V C 2.229 178.315 176.094 -0.013 0.000 1.049 317 V CA 1.854 64.163 62.300 0.014 0.000 1.024 317 V CB -1.144 30.614 31.823 -0.108 0.000 0.648 317 V HN 0.201 nan 8.190 nan 0.000 0.447 318 E N 0.075 120.227 120.200 -0.079 0.000 2.077 318 E HA -0.273 4.075 4.350 -0.002 0.000 0.193 318 E C 2.261 178.900 176.600 0.066 0.000 0.989 318 E CA 1.369 57.804 56.400 0.059 0.000 0.800 318 E CB -0.167 29.582 29.700 0.081 0.000 0.746 318 E HN 0.528 nan 8.360 nan 0.000 0.452 319 K N 0.884 121.306 120.400 0.037 0.000 2.057 319 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 319 K C 2.187 178.809 176.600 0.037 0.000 1.049 319 K CA 1.119 57.426 56.287 0.033 0.000 0.931 319 K CB -0.104 32.406 32.500 0.017 0.000 0.714 319 K HN 0.076 nan 8.250 nan 0.000 0.440 320 A N 1.246 124.086 122.820 0.034 0.000 1.908 320 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 320 A C 2.104 179.733 177.584 0.074 0.000 1.181 320 A CA 1.378 53.441 52.037 0.043 0.000 0.627 320 A CB -0.633 18.390 19.000 0.038 0.000 0.818 320 A HN 0.322 nan 8.150 nan 0.000 0.445 321 L N -1.178 120.107 121.223 0.104 0.000 2.046 321 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 321 L C 2.792 179.713 176.870 0.084 0.000 1.077 321 L CA 1.839 56.752 54.840 0.120 0.000 0.747 321 L CB -0.444 41.712 42.059 0.162 0.000 0.896 321 L HN 0.488 nan 8.230 nan 0.000 0.432 322 R N 0.247 120.790 120.500 0.072 0.000 2.073 322 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 322 R C 1.844 178.171 176.300 0.045 0.000 1.134 322 R CA 2.053 58.185 56.100 0.053 0.000 0.952 322 R CB -0.197 30.131 30.300 0.047 0.000 0.850 322 R HN 0.297 nan 8.270 nan 0.000 0.433 323 D N 0.090 120.516 120.400 0.042 0.000 2.218 323 D HA -0.104 4.535 4.640 -0.002 0.000 0.204 323 D C 1.362 177.687 176.300 0.041 0.000 0.976 323 D CA 1.382 55.404 54.000 0.036 0.000 0.853 323 D CB -0.041 40.777 40.800 0.030 0.000 0.939 323 D HN 0.438 nan 8.370 nan 0.000 0.481 324 A N 0.144 122.994 122.820 0.051 0.000 2.251 324 A HA 0.036 4.355 4.320 -0.002 0.000 0.209 324 A C 0.582 178.197 177.584 0.051 0.000 1.187 324 A CA 0.078 52.148 52.037 0.054 0.000 0.823 324 A CB 0.005 19.046 19.000 0.068 0.000 0.846 324 A HN -0.027 nan 8.150 nan 0.000 0.486 325 K N -1.556 118.873 120.400 0.047 0.000 3.096 325 K HA -0.136 4.183 4.320 -0.002 0.000 0.266 325 K C -0.796 175.831 176.600 0.044 0.000 1.043 325 K CA 0.775 57.087 56.287 0.041 0.000 0.758 325 K CB -2.394 30.127 32.500 0.034 0.000 1.260 325 K HN 0.559 nan 8.250 nan 0.000 0.481 326 L N -0.518 120.739 121.223 0.056 0.000 2.381 326 L HA 0.461 4.800 4.340 -0.002 0.000 0.268 326 L C 0.327 177.235 176.870 0.062 0.000 0.997 326 L CA -1.091 53.785 54.840 0.059 0.000 0.818 326 L CB 1.931 44.037 42.059 0.077 0.000 1.310 326 L HN 0.112 nan 8.230 nan 0.000 0.416 327 D N 1.580 122.007 120.400 0.044 0.000 2.312 327 D HA 0.085 4.724 4.640 -0.002 0.000 0.248 327 D C 0.741 177.077 176.300 0.060 0.000 1.086 327 D CA -0.389 53.629 54.000 0.030 0.000 0.948 327 D CB 1.828 42.629 40.800 0.002 0.000 1.162 327 D HN 0.651 nan 8.370 nan 0.000 0.446 328 K N 0.074 120.493 120.400 0.031 0.000 2.211 328 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 328 K C 1.566 178.277 176.600 0.185 0.000 1.047 328 K CA 1.627 57.984 56.287 0.116 0.000 0.935 328 K CB -0.247 32.091 32.500 -0.270 0.000 0.728 328 K HN 0.268 nan 8.250 nan 0.000 0.452 329 S N 0.580 116.309 115.700 0.049 0.000 2.507 329 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 329 S C 1.630 176.208 174.600 -0.037 0.000 0.988 329 S CA 0.560 58.771 58.200 0.018 0.000 0.944 329 S CB -0.115 63.073 63.200 -0.019 0.000 0.762 329 S HN 0.473 nan 8.310 nan 0.000 0.526 330 Q N 0.145 119.928 119.800 -0.029 0.000 2.403 330 Q HA 0.281 4.620 4.340 -0.002 0.000 0.203 330 Q C -0.384 175.496 176.000 -0.200 0.000 0.932 330 Q CA -0.021 55.712 55.803 -0.117 0.000 0.945 330 Q CB 0.180 28.900 28.738 -0.029 0.000 1.045 330 Q HN 0.495 nan 8.270 nan 0.000 0.511 331 I N 1.126 121.646 120.570 -0.082 0.000 2.396 331 I HA 0.020 4.189 4.170 -0.002 0.000 0.289 331 I C 0.720 176.724 176.117 -0.188 0.000 1.056 331 I CA 0.238 61.496 61.300 -0.070 0.000 1.365 331 I CB 0.778 38.780 38.000 0.002 0.000 1.407 331 I HN 0.156 nan 8.210 nan 0.000 0.509 332 H N 3.306 122.356 119.070 -0.033 0.000 2.448 332 H HA 0.095 4.650 4.556 -0.002 0.000 0.292 332 H C -0.368 174.909 175.328 -0.085 0.000 1.035 332 H CA 0.730 56.749 56.048 -0.047 0.000 1.349 332 H CB 0.280 30.020 29.762 -0.035 0.000 1.425 332 H HN 0.573 nan 8.280 nan 0.000 0.539 333 D N -0.630 119.772 120.400 0.004 0.000 2.857 333 D HA 0.384 5.023 4.640 -0.002 0.000 0.227 333 D C -0.956 175.247 176.300 -0.162 0.000 1.192 333 D CA -0.439 53.506 54.000 -0.091 0.000 0.857 333 D CB 2.523 43.280 40.800 -0.073 0.000 1.645 333 D HN -0.013 nan 8.370 nan 0.000 0.482 334 I N 1.590 122.018 120.570 -0.237 0.000 2.406 334 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 334 I C -0.823 175.167 176.117 -0.211 0.000 0.999 334 I CA -1.005 60.142 61.300 -0.255 0.000 1.124 334 I CB 1.712 39.483 38.000 -0.383 0.000 1.289 334 I HN 0.038 nan 8.210 nan 0.000 0.441 335 V N 7.086 126.925 119.914 -0.126 0.000 2.448 335 V HA 0.400 4.519 4.120 -0.002 0.000 0.295 335 V C 0.056 176.163 176.094 0.021 0.000 1.025 335 V CA -0.637 61.584 62.300 -0.133 0.000 0.859 335 V CB 1.880 33.657 31.823 -0.077 0.000 0.988 335 V HN 0.484 nan 8.190 nan 0.000 0.431 336 L N 5.513 126.752 121.223 0.027 0.000 2.305 336 L HA 0.646 4.985 4.340 -0.002 0.000 0.281 336 L C -0.502 176.465 176.870 0.161 0.000 1.085 336 L CA -0.313 54.608 54.840 0.135 0.000 0.813 336 L CB 1.439 43.551 42.059 0.088 0.000 1.157 336 L HN 0.376 nan 8.230 nan 0.000 0.436 337 V N 1.258 121.285 119.914 0.189 0.000 3.007 337 V HA 0.887 5.006 4.120 -0.002 0.000 0.311 337 V C 0.094 176.277 176.094 0.148 0.000 1.120 337 V CA -0.543 61.843 62.300 0.142 0.000 0.980 337 V CB 1.862 33.751 31.823 0.111 0.000 1.033 337 V HN 0.983 nan 8.190 nan 0.000 0.429 338 G N 1.974 110.841 108.800 0.113 0.000 2.895 338 G HA2 0.204 4.162 3.960 -0.002 0.000 0.686 338 G HA3 0.204 4.162 3.960 -0.002 0.000 0.686 338 G C 0.690 175.655 174.900 0.109 0.000 1.108 338 G CA -0.050 45.118 45.100 0.115 0.000 0.761 338 G HN 1.521 nan 8.290 nan 0.000 0.611 339 G N 0.439 109.289 108.800 0.083 0.000 2.450 339 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.220 339 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.220 339 G C 2.020 176.982 174.900 0.102 0.000 1.130 339 G CA 1.972 47.108 45.100 0.058 0.000 0.760 339 G HN 1.397 nan 8.290 nan 0.000 0.557 340 S N 0.399 116.196 115.700 0.161 0.000 2.474 340 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 340 S C 2.465 177.164 174.600 0.164 0.000 0.997 340 S CA 1.516 59.853 58.200 0.228 0.000 0.949 340 S CB -0.310 63.111 63.200 0.367 0.000 0.766 340 S HN 0.714 nan 8.310 nan 0.000 0.517 341 T N 0.028 114.677 114.554 0.159 0.000 3.163 341 T HA 0.110 4.459 4.350 -0.002 0.000 0.260 341 T C 1.330 176.060 174.700 0.051 0.000 1.156 341 T CA 0.234 62.417 62.100 0.139 0.000 1.072 341 T CB -0.236 68.762 68.868 0.216 0.000 0.937 341 T HN 0.310 nan 8.240 nan 0.000 0.528 342 R N 0.333 120.859 120.500 0.044 0.000 2.276 342 R HA 0.312 4.651 4.340 -0.002 0.000 0.203 342 R C 0.408 176.701 176.300 -0.013 0.000 1.017 342 R CA 0.121 56.229 56.100 0.013 0.000 1.010 342 R CB -0.277 30.032 30.300 0.016 0.000 0.900 342 R HN 0.455 nan 8.270 nan 0.000 0.469 343 I N 2.756 123.308 120.570 -0.029 0.000 2.581 343 I HA -0.013 4.155 4.170 -0.002 0.000 0.285 343 I C -1.518 174.526 176.117 -0.122 0.000 1.129 343 I CA -1.499 59.757 61.300 -0.073 0.000 1.397 343 I CB 0.951 38.840 38.000 -0.185 0.000 1.399 343 I HN -0.181 nan 8.210 nan 0.000 0.537 344 P HA -0.221 nan 4.420 nan 0.000 0.216 344 P C 1.509 178.744 177.300 -0.108 0.000 1.153 344 P CA 1.140 64.200 63.100 -0.068 0.000 0.858 344 P CB 0.202 31.887 31.700 -0.024 0.000 0.789 345 K N -0.318 119.997 120.400 -0.142 0.000 2.097 345 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 345 K C 1.893 178.336 176.600 -0.262 0.000 1.049 345 K CA 1.289 57.480 56.287 -0.160 0.000 0.933 345 K CB -1.010 31.429 32.500 -0.101 0.000 0.717 345 K HN -0.013 nan 8.250 nan 0.000 0.442 346 I N 1.051 121.363 120.570 -0.429 0.000 2.315 346 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 346 I C 2.088 178.055 176.117 -0.250 0.000 1.117 346 I CA 1.412 62.490 61.300 -0.370 0.000 1.404 346 I CB -0.948 36.828 38.000 -0.373 0.000 1.071 346 I HN 0.373 nan 8.210 nan 0.000 0.419 347 Q N 0.442 120.123 119.800 -0.198 0.000 2.079 347 Q HA -0.233 4.106 4.340 -0.002 0.000 0.200 347 Q C 2.248 178.177 176.000 -0.119 0.000 0.974 347 Q CA 1.416 57.123 55.803 -0.161 0.000 0.840 347 Q CB -0.138 28.536 28.738 -0.107 0.000 0.898 347 Q HN 0.430 nan 8.270 nan 0.000 0.430 348 K N 1.092 121.435 120.400 -0.094 0.000 2.026 348 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 348 K C 2.038 178.617 176.600 -0.035 0.000 1.048 348 K CA 0.942 57.198 56.287 -0.052 0.000 0.929 348 K CB -0.080 32.397 32.500 -0.039 0.000 0.713 348 K HN 0.127 nan 8.250 nan 0.000 0.439 349 L N 0.816 122.007 121.223 -0.054 0.000 2.042 349 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 349 L C 2.523 179.402 176.870 0.016 0.000 1.076 349 L CA 0.751 55.582 54.840 -0.014 0.000 0.749 349 L CB -0.403 41.639 42.059 -0.029 0.000 0.893 349 L HN 0.267 nan 8.230 nan 0.000 0.432 350 L N -0.520 120.658 121.223 -0.076 0.000 2.072 350 L HA -0.206 4.133 4.340 -0.002 0.000 0.205 350 L C 2.530 179.501 176.870 0.167 0.000 1.079 350 L CA 1.645 56.465 54.840 -0.032 0.000 0.752 350 L CB -0.523 41.307 42.059 -0.381 0.000 0.906 350 L HN 0.253 nan 8.230 nan 0.000 0.436 351 Q N -0.895 118.941 119.800 0.059 0.000 2.079 351 Q HA -0.216 4.123 4.340 -0.002 0.000 0.200 351 Q C 1.689 177.759 176.000 0.117 0.000 0.974 351 Q CA 1.912 57.769 55.803 0.090 0.000 0.840 351 Q CB 0.011 28.757 28.738 0.013 0.000 0.898 351 Q HN 0.510 nan 8.270 nan 0.000 0.430 352 D N -0.150 120.299 120.400 0.081 0.000 2.117 352 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 352 D C 1.481 177.812 176.300 0.052 0.000 0.987 352 D CA 0.876 54.909 54.000 0.054 0.000 0.829 352 D CB -0.381 40.444 40.800 0.041 0.000 0.961 352 D HN 0.276 nan 8.370 nan 0.000 0.460 353 F N 0.262 120.186 119.950 -0.043 0.000 2.161 353 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 353 F C 1.443 177.088 175.800 -0.259 0.000 1.089 353 F CA 1.108 59.019 58.000 -0.148 0.000 1.282 353 F CB -0.191 38.707 39.000 -0.169 0.000 1.010 353 F HN -0.164 nan 8.300 nan 0.000 0.485 354 F N 1.592 121.569 119.950 0.044 0.000 2.663 354 F HA 0.184 4.710 4.527 -0.002 0.000 0.299 354 F C 0.602 176.353 175.800 -0.081 0.000 1.143 354 F CA -0.176 57.799 58.000 -0.041 0.000 1.387 354 F CB -0.955 38.074 39.000 0.048 0.000 1.019 354 F HN -0.029 nan 8.300 nan 0.000 0.523 355 N N 0.779 119.471 118.700 -0.013 0.000 2.727 355 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 355 N C 1.291 176.810 175.510 0.016 0.000 1.048 355 N CA 1.101 54.137 53.050 -0.023 0.000 0.714 355 N CB -1.429 37.021 38.487 -0.061 0.000 0.959 355 N HN 0.633 nan 8.380 nan 0.000 0.544 356 G N -0.915 107.908 108.800 0.040 0.000 2.175 356 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.244 356 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.244 356 G C 0.041 174.955 174.900 0.024 0.000 0.982 356 G CA 0.556 45.672 45.100 0.025 0.000 0.641 356 G HN 0.671 nan 8.290 nan 0.000 0.527 357 K N 1.140 121.570 120.400 0.050 0.000 2.489 357 K HA 0.227 4.546 4.320 -0.002 0.000 0.278 357 K C 0.432 177.015 176.600 -0.028 0.000 1.000 357 K CA -0.033 56.259 56.287 0.009 0.000 1.012 357 K CB 0.309 32.813 32.500 0.006 0.000 0.903 357 K HN 0.204 nan 8.250 nan 0.000 0.485 358 E N 3.303 123.474 120.200 -0.048 0.000 2.390 358 E HA 0.093 4.442 4.350 -0.002 0.000 0.261 358 E C -0.173 176.365 176.600 -0.104 0.000 1.076 358 E CA -0.097 56.266 56.400 -0.061 0.000 0.905 358 E CB 0.681 30.351 29.700 -0.050 0.000 0.984 358 E HN 0.442 nan 8.360 nan 0.000 0.427 359 L N 2.006 123.165 121.223 -0.108 0.000 2.322 359 L HA 0.332 4.671 4.340 -0.002 0.000 0.279 359 L C 0.643 177.413 176.870 -0.165 0.000 1.036 359 L CA -0.591 54.161 54.840 -0.147 0.000 0.807 359 L CB 0.884 42.868 42.059 -0.125 0.000 1.226 359 L HN 0.199 nan 8.230 nan 0.000 0.433 360 N N 3.207 121.746 118.700 -0.268 0.000 2.402 360 N HA 0.119 4.857 4.740 -0.002 0.000 0.252 360 N C -0.059 175.305 175.510 -0.244 0.000 1.118 360 N CA -0.087 52.704 53.050 -0.432 0.000 0.945 360 N CB 0.779 38.652 38.487 -1.023 0.000 1.147 360 N HN 0.621 nan 8.380 nan 0.000 0.495 361 K N -0.614 119.771 120.400 -0.025 0.000 2.625 361 K HA 0.093 4.412 4.320 -0.002 0.000 0.190 361 K C 0.639 177.312 176.600 0.121 0.000 1.174 361 K CA -0.280 56.053 56.287 0.077 0.000 1.103 361 K CB 0.057 32.565 32.500 0.012 0.000 0.900 361 K HN 0.259 nan 8.250 nan 0.000 0.540 362 S N 0.597 116.409 115.700 0.185 0.000 2.428 362 S HA 0.099 4.568 4.470 -0.002 0.000 0.230 362 S C 0.936 175.562 174.600 0.042 0.000 1.014 362 S CA 0.018 58.283 58.200 0.109 0.000 0.957 362 S CB -0.506 62.765 63.200 0.119 0.000 0.784 362 S HN 0.317 nan 8.310 nan 0.000 0.499 363 I N 3.087 123.666 120.570 0.014 0.000 2.342 363 I HA 0.191 4.360 4.170 -0.002 0.000 0.291 363 I C -0.386 175.717 176.117 -0.025 0.000 1.010 363 I CA -0.742 60.471 61.300 -0.145 0.000 1.308 363 I CB 0.523 38.195 38.000 -0.545 0.000 1.400 363 I HN 0.025 nan 8.210 nan 0.000 0.488 364 N N 8.671 127.367 118.700 -0.007 0.000 2.236 364 N HA -0.079 4.660 4.740 -0.002 0.000 0.274 364 N C -1.658 173.866 175.510 0.023 0.000 1.339 364 N CA -0.621 52.437 53.050 0.012 0.000 0.845 364 N CB 0.490 38.981 38.487 0.007 0.000 1.091 364 N HN 0.355 nan 8.380 nan 0.000 0.489 365 P HA -0.152 nan 4.420 nan 0.000 0.217 365 P C 0.548 177.880 177.300 0.054 0.000 1.148 365 P CA 1.177 64.318 63.100 0.068 0.000 0.828 365 P CB 0.178 31.930 31.700 0.087 0.000 0.783 366 D N -0.983 119.436 120.400 0.031 0.000 2.363 366 D HA -0.103 4.536 4.640 -0.002 0.000 0.226 366 D C 1.072 177.386 176.300 0.022 0.000 1.020 366 D CA 0.719 54.731 54.000 0.020 0.000 0.892 366 D CB -0.632 40.149 40.800 -0.031 0.000 0.900 366 D HN 0.292 nan 8.370 nan 0.000 0.531 367 E N -0.490 119.728 120.200 0.030 0.000 2.539 367 E HA 0.307 4.656 4.350 -0.002 0.000 0.215 367 E C 1.757 178.399 176.600 0.070 0.000 0.965 367 E CA 0.211 56.641 56.400 0.049 0.000 1.019 367 E CB 0.598 30.334 29.700 0.058 0.000 1.059 367 E HN 0.237 nan 8.360 nan 0.000 0.496 368 A N 1.099 123.936 122.820 0.030 0.000 1.933 368 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 368 A C 2.341 179.945 177.584 0.033 0.000 1.175 368 A CA 1.109 53.137 52.037 -0.015 0.000 0.628 368 A CB -0.500 18.500 19.000 -0.000 0.000 0.814 368 A HN 0.105 nan 8.150 nan 0.000 0.444 369 V N -0.318 119.619 119.914 0.038 0.000 2.270 369 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 369 V C 3.058 179.173 176.094 0.036 0.000 1.043 369 V CA 1.951 64.263 62.300 0.021 0.000 1.014 369 V CB -1.165 30.658 31.823 0.000 0.000 0.645 369 V HN 0.606 nan 8.190 nan 0.000 0.447 370 A N -1.249 121.602 122.820 0.050 0.000 1.972 370 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 370 A C 2.146 179.781 177.584 0.084 0.000 1.169 370 A CA 1.901 53.965 52.037 0.046 0.000 0.635 370 A CB -0.730 18.290 19.000 0.034 0.000 0.810 370 A HN 0.618 nan 8.150 nan 0.000 0.446 371 Y N 0.779 121.059 120.300 -0.034 0.000 2.114 371 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 371 Y C 2.515 178.397 175.900 -0.030 0.000 1.143 371 Y CA 1.518 59.598 58.100 -0.033 0.000 1.135 371 Y CB -0.860 37.560 38.460 -0.067 0.000 0.980 371 Y HN 0.229 nan 8.280 nan 0.000 0.499 372 G N -0.631 108.313 108.800 0.240 0.000 2.408 372 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.217 372 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.217 372 G C 1.820 176.741 174.900 0.035 0.000 1.150 372 G CA 0.863 46.036 45.100 0.122 0.000 0.776 372 G HN 0.598 nan 8.290 nan 0.000 0.542 373 A N 1.194 124.024 122.820 0.018 0.000 1.933 373 A HA 0.273 4.592 4.320 -0.002 0.000 0.218 373 A C 2.794 180.366 177.584 -0.020 0.000 1.175 373 A CA 2.159 54.185 52.037 -0.018 0.000 0.628 373 A CB -0.704 18.285 19.000 -0.018 0.000 0.814 373 A HN 0.721 nan 8.150 nan 0.000 0.444 374 A N -0.593 122.224 122.820 -0.004 0.000 1.902 374 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 374 A C 2.227 179.789 177.584 -0.036 0.000 1.181 374 A CA 1.713 53.745 52.037 -0.007 0.000 0.623 374 A CB -0.876 18.115 19.000 -0.015 0.000 0.818 374 A HN 0.363 nan 8.150 nan 0.000 0.443 375 V N -0.228 119.647 119.914 -0.064 0.000 2.295 375 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 375 V C 2.757 178.708 176.094 -0.238 0.000 1.049 375 V CA 2.394 64.546 62.300 -0.247 0.000 1.024 375 V CB -0.725 31.023 31.823 -0.126 0.000 0.648 375 V HN 0.688 nan 8.190 nan 0.000 0.447 376 Q N 0.335 120.061 119.800 -0.122 0.000 2.124 376 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 376 Q C 2.105 178.050 176.000 -0.092 0.000 0.977 376 Q CA 1.998 57.740 55.803 -0.101 0.000 0.850 376 Q CB -0.593 28.101 28.738 -0.074 0.000 0.901 376 Q HN 0.609 nan 8.270 nan 0.000 0.429 377 A N 0.010 122.786 122.820 -0.075 0.000 1.933 377 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 377 A C 2.232 179.781 177.584 -0.057 0.000 1.175 377 A CA 1.756 53.763 52.037 -0.051 0.000 0.628 377 A CB -0.992 17.991 19.000 -0.027 0.000 0.814 377 A HN 0.490 nan 8.150 nan 0.000 0.444 378 A N -0.175 122.587 122.820 -0.096 0.000 1.929 378 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 378 A C 2.075 179.587 177.584 -0.119 0.000 1.176 378 A CA 1.296 53.276 52.037 -0.095 0.000 0.628 378 A CB -0.519 18.378 19.000 -0.171 0.000 0.816 378 A HN 0.483 nan 8.150 nan 0.000 0.444 379 I N -0.253 120.220 120.570 -0.161 0.000 2.286 379 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 379 I C 1.907 177.985 176.117 -0.064 0.000 1.115 379 I CA 1.083 62.312 61.300 -0.117 0.000 1.392 379 I CB -0.233 37.698 38.000 -0.114 0.000 1.065 379 I HN 0.257 nan 8.210 nan 0.000 0.418 380 L N -0.383 120.807 121.223 -0.056 0.000 2.554 380 L HA 0.025 4.364 4.340 -0.002 0.000 0.226 380 L C 1.186 178.041 176.870 -0.026 0.000 1.137 380 L CA 0.043 54.862 54.840 -0.034 0.000 0.863 380 L CB -0.369 41.671 42.059 -0.031 0.000 0.985 380 L HN 0.105 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.684 115.700 -0.027 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 381 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 381 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517