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 3d2f_1_D DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDMKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSMV LTKMKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTGKGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILMG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.006 0.000 1.274 4 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 4 A CB 0.000 18.842 19.000 -0.263 0.000 0.831 5 A N 0.720 123.622 122.820 0.136 0.000 2.354 5 A HA 0.764 5.084 4.320 0.000 0.000 0.269 5 A C 0.492 178.156 177.584 0.133 0.000 1.109 5 A CA 0.471 52.597 52.037 0.148 0.000 0.800 5 A CB 0.256 19.371 19.000 0.191 0.000 1.045 5 A HN 1.898 nan 8.150 nan 0.000 0.489 6 A N 1.668 124.541 122.820 0.088 0.000 2.279 6 A HA 0.707 5.027 4.320 0.000 0.000 0.303 6 A C 0.185 177.807 177.584 0.063 0.000 1.108 6 A CA -0.436 51.640 52.037 0.065 0.000 0.830 6 A CB 0.115 19.138 19.000 0.039 0.000 1.106 6 A HN 1.327 nan 8.150 nan 0.000 0.493 7 I N -1.664 118.933 120.570 0.047 0.000 2.910 7 I HA 0.877 5.047 4.170 0.000 0.000 0.310 7 I C 0.224 176.354 176.117 0.022 0.000 1.043 7 I CA -1.076 60.246 61.300 0.037 0.000 1.053 7 I CB 2.313 40.332 38.000 0.031 0.000 1.242 7 I HN 0.588 nan 8.210 nan 0.000 0.452 8 G N 3.830 112.639 108.800 0.016 0.000 2.544 8 G HA2 0.718 4.678 3.960 0.000 0.000 0.313 8 G HA3 0.718 4.678 3.960 0.000 0.000 0.313 8 G C -1.044 173.863 174.900 0.011 0.000 1.316 8 G CA -0.611 44.494 45.100 0.009 0.000 0.944 8 G HN 0.574 nan 8.290 nan 0.000 0.489 9 I N 2.046 122.620 120.570 0.006 0.000 2.410 9 I HA 0.184 4.354 4.170 0.000 0.000 0.286 9 I C -0.928 175.188 176.117 -0.001 0.000 1.009 9 I CA -0.838 60.466 61.300 0.008 0.000 1.111 9 I CB 2.218 40.221 38.000 0.005 0.000 1.262 9 I HN 0.341 nan 8.210 nan 0.000 0.443 10 D N 7.763 128.170 120.400 0.010 0.000 2.374 10 D HA 0.110 4.750 4.640 0.000 0.000 0.240 10 D C -0.445 175.837 176.300 -0.031 0.000 1.229 10 D CA 0.014 54.007 54.000 -0.011 0.000 0.895 10 D CB 0.868 41.682 40.800 0.024 0.000 1.046 10 D HN 0.403 nan 8.370 nan 0.000 0.498 11 L N 4.692 125.881 121.223 -0.057 0.000 2.356 11 L HA 0.411 4.751 4.340 0.000 0.000 0.282 11 L C 0.629 177.439 176.870 -0.101 0.000 1.132 11 L CA -0.447 54.360 54.840 -0.054 0.000 0.923 11 L CB 0.117 42.157 42.059 -0.033 0.000 1.278 11 L HN 0.401 nan 8.230 nan 0.000 0.436 12 G N 0.789 109.504 108.800 -0.142 0.000 2.476 12 G HA2 0.161 4.121 3.960 0.000 0.000 0.286 12 G HA3 0.161 4.121 3.960 0.000 0.000 0.286 12 G C 0.933 175.755 174.900 -0.130 0.000 1.177 12 G CA 0.076 45.032 45.100 -0.240 0.000 0.870 12 G HN 0.566 nan 8.290 nan 0.000 0.528 13 T N -0.728 113.768 114.554 -0.097 0.000 2.821 13 T HA -0.108 4.242 4.350 0.000 0.000 0.267 13 T C 2.032 176.768 174.700 0.060 0.000 1.046 13 T CA 2.575 64.686 62.100 0.019 0.000 1.139 13 T CB -0.148 68.769 68.868 0.082 0.000 0.871 13 T HN 0.382 nan 8.240 nan 0.000 0.454 14 T N -0.397 114.170 114.554 0.023 0.000 3.071 14 T HA 0.293 4.643 4.350 0.000 0.000 0.239 14 T C -0.157 174.672 174.700 0.215 0.000 0.997 14 T CA 0.331 62.524 62.100 0.154 0.000 1.134 14 T CB 0.101 69.075 68.868 0.177 0.000 0.928 14 T HN 0.675 nan 8.240 nan 0.000 0.453 15 Y N -0.009 120.356 120.300 0.109 0.000 2.576 15 Y HA 0.837 5.387 4.550 0.000 0.000 0.346 15 Y C -0.795 175.137 175.900 0.053 0.000 1.018 15 Y CA -1.290 56.857 58.100 0.078 0.000 1.050 15 Y CB 1.387 39.875 38.460 0.046 0.000 1.280 15 Y HN -0.223 nan 8.280 nan 0.000 0.474 16 S N 1.199 117.050 115.700 0.252 0.000 2.607 16 S HA 0.693 5.163 4.470 0.000 0.000 0.303 16 S C -1.539 173.204 174.600 0.238 0.000 1.086 16 S CA -0.649 57.646 58.200 0.158 0.000 0.995 16 S CB 1.689 64.932 63.200 0.071 0.000 1.084 16 S HN 0.919 nan 8.310 nan 0.000 0.507 17 C N 2.288 121.685 119.300 0.162 0.000 2.608 17 C HA 0.798 5.258 4.460 0.000 0.000 0.325 17 C C -0.670 174.358 174.990 0.063 0.000 1.147 17 C CA -0.305 58.790 59.018 0.127 0.000 1.359 17 C CB 0.472 28.321 27.740 0.181 0.000 1.912 17 C HN 0.727 nan 8.230 nan 0.000 0.466 18 V N 5.440 125.371 119.914 0.028 0.000 2.628 18 V HA 0.990 5.110 4.120 0.000 0.000 0.306 18 V C 0.198 176.282 176.094 -0.016 0.000 1.045 18 V CA 0.695 62.999 62.300 0.007 0.000 0.905 18 V CB 1.870 33.693 31.823 0.000 0.000 0.997 18 V HN 1.251 nan 8.190 nan 0.000 0.436 19 G N 3.324 112.116 108.800 -0.013 0.000 2.660 19 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 19 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 19 G C -1.909 172.981 174.900 -0.018 0.000 1.369 19 G CA -0.474 44.603 45.100 -0.037 0.000 0.912 19 G HN 1.048 nan 8.290 nan 0.000 0.479 20 V N 1.158 121.057 119.914 -0.024 0.000 2.789 20 V HA 0.714 4.834 4.120 0.000 0.000 0.311 20 V C -1.463 174.651 176.094 0.034 0.000 1.073 20 V CA -1.067 61.253 62.300 0.033 0.000 0.921 20 V CB 1.814 33.680 31.823 0.073 0.000 1.009 20 V HN 0.687 nan 8.190 nan 0.000 0.426 21 F N 6.725 126.633 119.950 -0.070 0.000 2.375 21 F HA 0.596 5.123 4.527 0.000 0.000 0.362 21 F C 0.237 176.008 175.800 -0.048 0.000 1.129 21 F CA 0.066 58.018 58.000 -0.081 0.000 1.154 21 F CB 0.623 39.575 39.000 -0.079 0.000 1.205 21 F HN 0.644 nan 8.300 nan 0.000 0.513 22 Q N 4.195 123.781 119.800 -0.357 0.000 2.359 22 Q HA 0.371 4.711 4.340 0.000 0.000 0.274 22 Q C -0.568 175.219 176.000 -0.355 0.000 1.074 22 Q CA -1.020 54.597 55.803 -0.309 0.000 0.810 22 Q CB 1.567 30.190 28.738 -0.191 0.000 1.342 22 Q HN 0.598 nan 8.270 nan 0.000 0.427 23 H N 0.913 119.871 119.070 -0.187 0.000 2.791 23 H HA -0.203 4.353 4.556 0.000 0.000 0.302 23 H C 0.860 176.040 175.328 -0.246 0.000 1.198 23 H CA 1.333 57.286 56.048 -0.158 0.000 1.145 23 H CB -1.550 28.145 29.762 -0.111 0.000 1.385 23 H HN 1.388 nan 8.280 nan 0.000 0.409 24 G N -1.313 107.298 108.800 -0.315 0.000 2.225 24 G HA2 -0.097 3.863 3.960 0.000 0.000 0.267 24 G HA3 -0.097 3.863 3.960 0.000 0.000 0.267 24 G C 0.237 174.799 174.900 -0.565 0.000 1.024 24 G CA 1.469 46.363 45.100 -0.344 0.000 0.784 24 G HN 1.135 nan 8.290 nan 0.000 0.507 25 K N -1.289 118.547 120.400 -0.939 0.000 2.551 25 K HA 0.847 5.167 4.320 0.000 0.000 0.269 25 K C -0.271 175.949 176.600 -0.633 0.000 0.949 25 K CA -0.039 55.907 56.287 -0.568 0.000 0.849 25 K CB 1.705 34.076 32.500 -0.215 0.000 1.411 25 K HN 1.118 nan 8.250 nan 0.000 0.432 26 V N 2.019 121.688 119.914 -0.408 0.000 2.488 26 V HA 0.369 4.489 4.120 0.000 0.000 0.277 26 V C 0.122 176.050 176.094 -0.278 0.000 1.046 26 V CA -0.199 61.848 62.300 -0.421 0.000 0.986 26 V CB 1.077 32.303 31.823 -0.996 0.000 0.989 26 V HN 0.895 nan 8.190 nan 0.000 0.475 27 E N 5.288 125.372 120.200 -0.192 0.000 2.133 27 E HA 0.407 4.757 4.350 0.000 0.000 0.274 27 E C -0.807 175.692 176.600 -0.168 0.000 0.930 27 E CA -0.535 55.773 56.400 -0.153 0.000 0.770 27 E CB 0.895 30.524 29.700 -0.117 0.000 1.104 27 E HN 0.458 nan 8.360 nan 0.000 0.403 28 I N 5.886 126.371 120.570 -0.141 0.000 2.395 28 I HA 0.219 4.389 4.170 0.000 0.000 0.289 28 I C 0.222 176.212 176.117 -0.212 0.000 1.023 28 I CA -0.424 60.803 61.300 -0.122 0.000 1.350 28 I CB 0.645 38.619 38.000 -0.044 0.000 1.409 28 I HN 0.622 nan 8.210 nan 0.000 0.507 29 I N 5.464 125.904 120.570 -0.218 0.000 2.304 29 I HA 0.340 4.510 4.170 0.000 0.000 0.291 29 I C 0.716 176.728 176.117 -0.174 0.000 1.018 29 I CA -0.503 60.616 61.300 -0.302 0.000 1.260 29 I CB 1.338 39.173 38.000 -0.274 0.000 1.390 29 I HN 0.612 nan 8.210 nan 0.000 0.475 30 A N 5.645 128.362 122.820 -0.172 0.000 2.425 30 A HA 0.302 4.622 4.320 0.000 0.000 0.249 30 A C 0.254 177.797 177.584 -0.068 0.000 1.084 30 A CA -0.499 51.477 52.037 -0.101 0.000 0.781 30 A CB 0.064 19.012 19.000 -0.086 0.000 1.019 30 A HN 0.857 nan 8.150 nan 0.000 0.490 31 N N 0.837 119.507 118.700 -0.049 0.000 2.328 31 N HA 0.119 4.859 4.740 0.000 0.000 0.277 31 N C 0.245 175.739 175.510 -0.026 0.000 1.286 31 N CA 0.159 53.190 53.050 -0.032 0.000 0.949 31 N CB 0.053 38.523 38.487 -0.028 0.000 1.136 31 N HN 0.588 nan 8.380 nan 0.000 0.550 32 D N -2.504 117.884 120.400 -0.020 0.000 2.371 32 D HA -0.108 4.532 4.640 0.000 0.000 0.221 32 D C 0.697 176.985 176.300 -0.020 0.000 0.986 32 D CA 0.892 54.882 54.000 -0.015 0.000 0.899 32 D CB -0.191 40.602 40.800 -0.012 0.000 0.902 32 D HN 0.420 nan 8.370 nan 0.000 0.530 33 Q N -0.379 119.405 119.800 -0.027 0.000 2.319 33 Q HA 0.254 4.594 4.340 0.000 0.000 0.202 33 Q C 1.471 177.450 176.000 -0.034 0.000 0.896 33 Q CA 0.709 56.493 55.803 -0.031 0.000 0.942 33 Q CB 0.788 29.504 28.738 -0.037 0.000 1.083 33 Q HN 0.506 nan 8.270 nan 0.000 0.510 34 G N 1.422 110.201 108.800 -0.035 0.000 2.175 34 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 34 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 34 G C -0.037 174.834 174.900 -0.050 0.000 0.982 34 G CA -0.229 44.847 45.100 -0.039 0.000 0.641 34 G HN 0.247 nan 8.290 nan 0.000 0.527 35 N N 0.128 118.796 118.700 -0.053 0.000 2.455 35 N HA 0.440 5.180 4.740 0.000 0.000 0.280 35 N C 1.208 176.677 175.510 -0.067 0.000 1.055 35 N CA -0.386 52.626 53.050 -0.063 0.000 0.961 35 N CB 1.103 39.551 38.487 -0.063 0.000 1.121 35 N HN 0.321 nan 8.380 nan 0.000 0.476 36 R N -0.277 120.175 120.500 -0.079 0.000 2.299 36 R HA 0.034 4.374 4.340 0.000 0.000 0.197 36 R C 0.370 176.627 176.300 -0.073 0.000 0.971 36 R CA 0.562 56.614 56.100 -0.078 0.000 1.030 36 R CB 0.152 30.404 30.300 -0.080 0.000 0.932 36 R HN 0.635 nan 8.270 nan 0.000 0.477 37 T N -2.718 111.781 114.554 -0.093 0.000 2.907 37 T HA 0.469 4.819 4.350 0.000 0.000 0.292 37 T C -0.292 174.400 174.700 -0.013 0.000 1.043 37 T CA -0.755 61.310 62.100 -0.058 0.000 1.003 37 T CB 2.696 71.409 68.868 -0.259 0.000 1.084 37 T HN -0.255 nan 8.240 nan 0.000 0.483 38 T N 3.454 118.048 114.554 0.066 0.000 2.841 38 T HA 0.550 4.900 4.350 0.000 0.000 0.285 38 T C -2.855 171.914 174.700 0.115 0.000 0.991 38 T CA -1.233 60.899 62.100 0.053 0.000 0.966 38 T CB 1.549 70.437 68.868 0.034 0.000 0.962 38 T HN 0.432 nan 8.240 nan 0.000 0.438 39 P HA 0.095 nan 4.420 nan 0.000 0.264 39 P C -0.241 177.209 177.300 0.251 0.000 1.183 39 P CA -0.089 63.109 63.100 0.164 0.000 0.763 39 P CB 0.257 31.918 31.700 -0.065 0.000 0.807 40 S N 2.627 118.513 115.700 0.310 0.000 4.175 40 S HA 0.166 4.636 4.470 0.000 0.000 0.193 40 S C -0.468 174.246 174.600 0.189 0.000 1.373 40 S CA 0.201 58.512 58.200 0.185 0.000 0.908 40 S CB -1.269 61.988 63.200 0.095 0.000 1.547 40 S HN 0.314 nan 8.310 nan 0.000 0.440 41 Y N -0.014 120.285 120.300 -0.002 0.000 2.442 41 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 41 Y C -0.215 175.625 175.900 -0.099 0.000 0.976 41 Y CA -1.073 57.021 58.100 -0.010 0.000 1.040 41 Y CB 1.659 40.123 38.460 0.006 0.000 1.228 41 Y HN 0.054 nan 8.280 nan 0.000 0.451 42 V N 2.765 122.647 119.914 -0.052 0.000 2.638 42 V HA 0.895 5.015 4.120 0.000 0.000 0.306 42 V C -0.580 175.338 176.094 -0.294 0.000 1.052 42 V CA -0.913 61.233 62.300 -0.256 0.000 0.885 42 V CB 1.520 33.118 31.823 -0.376 0.000 0.999 42 V HN 0.855 nan 8.190 nan 0.000 0.424 43 A N 4.121 126.703 122.820 -0.395 0.000 2.374 43 A HA 0.983 5.303 4.320 0.000 0.000 0.317 43 A C -1.390 175.852 177.584 -0.569 0.000 1.094 43 A CA -0.423 51.455 52.037 -0.265 0.000 0.765 43 A CB 1.247 20.218 19.000 -0.049 0.000 1.268 43 A HN 0.622 nan 8.150 nan 0.000 0.438 44 F N 0.921 120.835 119.950 -0.059 0.000 2.493 44 F HA 0.583 5.110 4.527 0.000 0.000 0.329 44 F C 0.999 176.884 175.800 0.141 0.000 1.126 44 F CA -0.177 57.817 58.000 -0.009 0.000 0.937 44 F CB 2.474 41.426 39.000 -0.079 0.000 1.146 44 F HN 0.727 nan 8.300 nan 0.000 0.442 45 T N -2.648 112.112 114.554 0.342 0.000 2.844 45 T HA 0.308 4.658 4.350 0.000 0.000 0.274 45 T C 0.474 175.317 174.700 0.239 0.000 0.991 45 T CA -0.680 61.562 62.100 0.236 0.000 0.983 45 T CB 1.170 70.121 68.868 0.140 0.000 1.310 45 T HN 0.364 nan 8.240 nan 0.000 0.596 46 D N -0.307 120.176 120.400 0.138 0.000 2.378 46 D HA 0.139 4.779 4.640 0.000 0.000 0.227 46 D C 1.195 177.522 176.300 0.045 0.000 1.012 46 D CA 0.774 54.823 54.000 0.082 0.000 0.905 46 D CB 0.190 41.024 40.800 0.057 0.000 0.895 46 D HN 0.639 nan 8.370 nan 0.000 0.532 47 T N -1.209 113.391 114.554 0.077 0.000 3.100 47 T HA 0.054 4.404 4.350 0.000 0.000 0.255 47 T C -0.268 174.483 174.700 0.084 0.000 0.893 47 T CA -0.190 61.940 62.100 0.050 0.000 0.882 47 T CB 1.018 69.913 68.868 0.045 0.000 1.266 47 T HN 0.314 nan 8.240 nan 0.000 0.528 48 E N -0.053 120.253 120.200 0.177 0.000 2.409 48 E HA 0.435 4.785 4.350 0.000 0.000 0.280 48 E C -1.442 175.325 176.600 0.278 0.000 1.079 48 E CA -1.060 55.471 56.400 0.217 0.000 0.840 48 E CB 1.389 31.146 29.700 0.094 0.000 1.309 48 E HN -0.066 nan 8.360 nan 0.000 0.447 49 R N 1.394 121.973 120.500 0.132 0.000 2.368 49 R HA 0.533 4.873 4.340 0.000 0.000 0.302 49 R C -0.932 175.239 176.300 -0.214 0.000 1.002 49 R CA -0.541 55.421 56.100 -0.229 0.000 0.929 49 R CB 0.803 30.891 30.300 -0.353 0.000 1.073 49 R HN 0.523 nan 8.270 nan 0.000 0.464 50 L N 5.477 126.515 121.223 -0.308 0.000 2.365 50 L HA 0.573 4.913 4.340 0.000 0.000 0.273 50 L C -0.451 176.284 176.870 -0.225 0.000 1.000 50 L CA -0.955 53.768 54.840 -0.195 0.000 0.819 50 L CB 2.037 44.025 42.059 -0.119 0.000 1.284 50 L HN 0.438 nan 8.230 nan 0.000 0.418 51 I N 1.313 121.796 120.570 -0.145 0.000 2.545 51 I HA 0.670 4.840 4.170 0.000 0.000 0.292 51 I C 0.717 176.801 176.117 -0.054 0.000 1.040 51 I CA -0.276 60.957 61.300 -0.113 0.000 1.068 51 I CB 1.236 39.169 38.000 -0.112 0.000 1.251 51 I HN 0.855 nan 8.210 nan 0.000 0.424 52 G N 5.855 114.650 108.800 -0.009 0.000 2.527 52 G HA2 -0.262 3.698 3.960 0.000 0.000 0.262 52 G HA3 -0.262 3.698 3.960 0.000 0.000 0.262 52 G C 0.568 175.438 174.900 -0.049 0.000 1.153 52 G CA 0.472 45.571 45.100 -0.000 0.000 0.954 52 G HN 0.538 nan 8.290 nan 0.000 0.552 53 D N 0.960 121.322 120.400 -0.063 0.000 2.104 53 D HA -0.003 4.637 4.640 0.000 0.000 0.194 53 D C 2.835 179.079 176.300 -0.092 0.000 0.994 53 D CA 2.360 56.305 54.000 -0.092 0.000 0.830 53 D CB -0.689 40.069 40.800 -0.070 0.000 0.959 53 D HN 0.793 nan 8.370 nan 0.000 0.452 54 A N 1.000 123.781 122.820 -0.066 0.000 1.930 54 A HA -0.015 4.305 4.320 0.000 0.000 0.217 54 A C 2.308 179.861 177.584 -0.051 0.000 1.175 54 A CA 2.038 54.043 52.037 -0.055 0.000 0.627 54 A CB -0.514 18.458 19.000 -0.045 0.000 0.815 54 A HN 0.244 nan 8.150 nan 0.000 0.443 55 A N 0.318 123.109 122.820 -0.048 0.000 1.855 55 A HA -0.143 4.177 4.320 0.000 0.000 0.215 55 A C 2.085 179.665 177.584 -0.008 0.000 1.191 55 A CA 2.246 54.281 52.037 -0.003 0.000 0.613 55 A CB -0.491 18.534 19.000 0.042 0.000 0.829 55 A HN 0.511 nan 8.150 nan 0.000 0.442 56 K N 0.224 120.511 120.400 -0.189 0.000 2.063 56 K HA -0.168 4.152 4.320 0.000 0.000 0.208 56 K C 1.572 178.039 176.600 -0.222 0.000 1.048 56 K CA 1.915 57.920 56.287 -0.469 0.000 0.928 56 K CB -0.322 31.689 32.500 -0.815 0.000 0.713 56 K HN 0.397 nan 8.250 nan 0.000 0.442 57 N N 0.490 119.104 118.700 -0.143 0.000 2.272 57 N HA -0.167 4.573 4.740 0.000 0.000 0.185 57 N C 1.262 176.746 175.510 -0.042 0.000 1.014 57 N CA 1.135 54.133 53.050 -0.087 0.000 0.870 57 N CB -0.030 38.418 38.487 -0.065 0.000 0.975 57 N HN 0.471 nan 8.380 nan 0.000 0.433 58 Q N 0.591 120.380 119.800 -0.019 0.000 2.194 58 Q HA 0.115 4.455 4.340 0.000 0.000 0.214 58 Q C 1.284 177.315 176.000 0.052 0.000 0.838 58 Q CA -0.046 55.767 55.803 0.016 0.000 0.972 58 Q CB 0.151 28.899 28.738 0.017 0.000 1.131 58 Q HN 0.070 nan 8.270 nan 0.000 0.498 59 V N 0.999 120.948 119.914 0.058 0.000 2.427 59 V HA -0.161 3.959 4.120 0.000 0.000 0.248 59 V C 2.133 178.300 176.094 0.121 0.000 1.051 59 V CA 2.107 64.482 62.300 0.126 0.000 1.048 59 V CB -0.491 31.426 31.823 0.157 0.000 0.666 59 V HN 0.474 nan 8.190 nan 0.000 0.456 60 A N -0.650 122.217 122.820 0.079 0.000 1.969 60 A HA -0.047 4.273 4.320 0.000 0.000 0.218 60 A C 2.152 179.782 177.584 0.077 0.000 1.169 60 A CA 1.692 53.774 52.037 0.075 0.000 0.635 60 A CB -0.405 18.624 19.000 0.047 0.000 0.810 60 A HN 0.497 nan 8.150 nan 0.000 0.445 61 L N -1.199 120.067 121.223 0.071 0.000 2.529 61 L HA 0.156 4.496 4.340 0.000 0.000 0.223 61 L C 0.251 177.171 176.870 0.084 0.000 1.113 61 L CA 1.109 55.989 54.840 0.067 0.000 0.861 61 L CB -0.222 41.867 42.059 0.051 0.000 1.012 61 L HN 0.454 nan 8.230 nan 0.000 0.461 62 N N 0.135 118.898 118.700 0.105 0.000 2.646 62 N HA 0.191 4.931 4.740 0.000 0.000 0.303 62 N C -1.984 173.626 175.510 0.167 0.000 1.921 62 N CA -1.287 51.839 53.050 0.126 0.000 0.872 62 N CB 0.620 39.179 38.487 0.119 0.000 1.327 62 N HN 0.012 nan 8.380 nan 0.000 0.492 63 P HA -0.045 nan 4.420 nan 0.000 0.225 63 P C 0.845 178.310 177.300 0.274 0.000 1.156 63 P CA 0.940 64.179 63.100 0.233 0.000 0.787 63 P CB 0.580 32.401 31.700 0.202 0.000 0.802 64 Q N -0.503 119.430 119.800 0.221 0.000 2.378 64 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 64 Q C 1.241 177.391 176.000 0.251 0.000 0.954 64 Q CA 0.922 56.863 55.803 0.231 0.000 0.901 64 Q CB -0.221 28.615 28.738 0.165 0.000 0.981 64 Q HN 0.263 nan 8.270 nan 0.000 0.483 65 N N -1.083 117.754 118.700 0.228 0.000 2.171 65 N HA 0.063 4.803 4.740 0.000 0.000 0.212 65 N C -0.710 174.944 175.510 0.240 0.000 1.184 65 N CA 0.194 53.381 53.050 0.228 0.000 0.888 65 N CB 1.290 39.916 38.487 0.232 0.000 1.038 65 N HN -0.053 nan 8.380 nan 0.000 0.517 66 T N 1.437 116.124 114.554 0.222 0.000 2.753 66 T HA 0.385 4.735 4.350 0.000 0.000 0.297 66 T C 0.195 174.962 174.700 0.111 0.000 0.981 66 T CA -0.308 61.913 62.100 0.200 0.000 0.956 66 T CB 1.877 70.914 68.868 0.282 0.000 0.936 66 T HN -0.266 nan 8.240 nan 0.000 0.463 67 V N 5.904 125.734 119.914 -0.141 0.000 2.472 67 V HA 0.778 4.898 4.120 0.000 0.000 0.290 67 V C -0.324 175.484 176.094 -0.477 0.000 1.037 67 V CA -0.711 61.206 62.300 -0.639 0.000 0.908 67 V CB 0.566 31.976 31.823 -0.687 0.000 0.985 67 V HN 0.871 nan 8.190 nan 0.000 0.454 68 F N 0.435 119.966 119.950 -0.698 0.000 2.754 68 F HA 0.717 5.244 4.527 0.000 0.000 0.320 68 F C 0.049 175.596 175.800 -0.422 0.000 1.156 68 F CA -1.237 56.365 58.000 -0.664 0.000 0.950 68 F CB 1.101 39.467 39.000 -1.057 0.000 1.388 68 F HN 0.398 nan 8.300 nan 0.000 0.485 69 D N -0.223 120.149 120.400 -0.047 0.000 3.012 69 D HA -0.196 4.444 4.640 0.000 0.000 0.222 69 D C 1.262 177.495 176.300 -0.112 0.000 1.167 69 D CA 1.056 55.075 54.000 0.031 0.000 0.854 69 D CB -1.183 39.749 40.800 0.221 0.000 1.107 69 D HN 0.923 nan 8.370 nan 0.000 0.421 70 A N -0.018 122.695 122.820 -0.179 0.000 2.067 70 A HA -0.179 4.141 4.320 0.000 0.000 0.219 70 A C 2.068 179.658 177.584 0.009 0.000 1.158 70 A CA 1.865 53.814 52.037 -0.147 0.000 0.661 70 A CB -0.197 18.710 19.000 -0.155 0.000 0.801 70 A HN 0.307 nan 8.150 nan 0.000 0.452 71 K N -0.366 120.078 120.400 0.073 0.000 2.209 71 K HA -0.133 4.187 4.320 0.000 0.000 0.204 71 K C 1.873 178.620 176.600 0.246 0.000 1.048 71 K CA 0.940 57.334 56.287 0.179 0.000 0.940 71 K CB -0.054 32.546 32.500 0.167 0.000 0.729 71 K HN 0.313 nan 8.250 nan 0.000 0.451 72 R N 0.158 120.803 120.500 0.240 0.000 2.189 72 R HA -0.043 4.297 4.340 0.000 0.000 0.218 72 R C 1.955 178.410 176.300 0.258 0.000 1.074 72 R CA 0.758 57.039 56.100 0.302 0.000 0.991 72 R CB -0.133 30.437 30.300 0.451 0.000 0.883 72 R HN 0.305 nan 8.270 nan 0.000 0.457 73 L N 0.064 121.401 121.223 0.191 0.000 2.470 73 L HA 0.258 4.598 4.340 0.000 0.000 0.219 73 L C 1.192 178.112 176.870 0.083 0.000 1.071 73 L CA -0.219 54.713 54.840 0.153 0.000 0.850 73 L CB 0.302 42.430 42.059 0.114 0.000 1.040 73 L HN 0.028 nan 8.230 nan 0.000 0.475 74 I N 0.976 121.580 120.570 0.056 0.000 2.598 74 I HA 0.061 4.231 4.170 0.000 0.000 0.284 74 I C 1.239 177.301 176.117 -0.093 0.000 1.140 74 I CA 0.919 62.225 61.300 0.011 0.000 1.420 74 I CB 0.606 38.635 38.000 0.048 0.000 1.387 74 I HN 0.393 nan 8.210 nan 0.000 0.553 75 G N 5.898 114.655 108.800 -0.072 0.000 2.148 75 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 75 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 75 G C 0.307 175.153 174.900 -0.090 0.000 0.981 75 G CA -0.082 44.948 45.100 -0.116 0.000 0.670 75 G HN 0.633 nan 8.290 nan 0.000 0.528 76 R N -0.053 120.429 120.500 -0.030 0.000 2.720 76 R HA 0.716 5.056 4.340 0.000 0.000 0.272 76 R C 0.302 176.631 176.300 0.050 0.000 0.991 76 R CA -0.069 56.032 56.100 0.002 0.000 1.010 76 R CB 0.940 31.252 30.300 0.020 0.000 1.141 76 R HN 0.336 nan 8.270 nan 0.000 0.494 77 K N 1.843 122.274 120.400 0.051 0.000 2.172 77 K HA 0.168 4.488 4.320 0.000 0.000 0.276 77 K C -0.598 176.078 176.600 0.127 0.000 1.013 77 K CA -0.481 55.862 56.287 0.094 0.000 0.913 77 K CB 0.426 32.967 32.500 0.068 0.000 1.055 77 K HN 0.611 nan 8.250 nan 0.000 0.461 78 F N 2.664 122.641 119.950 0.046 0.000 2.504 78 F HA 0.361 4.888 4.527 0.000 0.000 0.365 78 F C 1.320 177.137 175.800 0.029 0.000 1.140 78 F CA 1.719 59.746 58.000 0.046 0.000 1.077 78 F CB -0.137 38.892 39.000 0.049 0.000 1.106 78 F HN 0.818 nan 8.300 nan 0.000 0.578 79 G N 4.008 112.700 108.800 -0.179 0.000 3.382 79 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 79 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 79 G C -0.343 174.503 174.900 -0.089 0.000 1.025 79 G CA -0.158 44.890 45.100 -0.087 0.000 0.869 79 G HN 0.677 nan 8.290 nan 0.000 0.458 80 D N 2.165 122.525 120.400 -0.067 0.000 2.351 80 D HA 0.287 4.927 4.640 0.000 0.000 0.251 80 D C -0.906 175.345 176.300 -0.082 0.000 1.137 80 D CA -0.962 53.006 54.000 -0.054 0.000 0.879 80 D CB 2.084 42.869 40.800 -0.025 0.000 1.181 80 D HN 0.096 nan 8.370 nan 0.000 0.448 81 P HA -0.260 nan 4.420 nan 0.000 0.222 81 P C 1.744 178.991 177.300 -0.087 0.000 1.154 81 P CA 0.804 63.855 63.100 -0.080 0.000 0.874 81 P CB 0.126 31.791 31.700 -0.058 0.000 0.787 82 V N -0.480 119.395 119.914 -0.064 0.000 2.295 82 V HA -0.214 3.906 4.120 0.000 0.000 0.246 82 V C 2.713 178.762 176.094 -0.074 0.000 1.049 82 V CA 1.892 64.162 62.300 -0.051 0.000 1.024 82 V CB -1.186 30.632 31.823 -0.007 0.000 0.648 82 V HN -0.031 nan 8.190 nan 0.000 0.447 83 V N -0.788 119.086 119.914 -0.068 0.000 2.295 83 V HA -0.304 3.816 4.120 0.000 0.000 0.246 83 V C 2.507 178.486 176.094 -0.192 0.000 1.049 83 V CA 2.021 64.278 62.300 -0.072 0.000 1.024 83 V CB -0.703 31.074 31.823 -0.077 0.000 0.648 83 V HN 0.471 nan 8.190 nan 0.000 0.447 84 Q N -0.236 119.421 119.800 -0.239 0.000 2.124 84 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 84 Q C 2.553 178.413 176.000 -0.233 0.000 0.977 84 Q CA 1.994 57.640 55.803 -0.261 0.000 0.850 84 Q CB -0.600 28.001 28.738 -0.228 0.000 0.901 84 Q HN 0.622 nan 8.270 nan 0.000 0.429 85 S N -0.374 115.207 115.700 -0.199 0.000 2.414 85 S HA -0.106 4.364 4.470 0.000 0.000 0.227 85 S C 1.135 175.583 174.600 -0.253 0.000 1.022 85 S CA 1.065 59.156 58.200 -0.182 0.000 0.958 85 S CB -0.093 63.043 63.200 -0.107 0.000 0.797 85 S HN 0.286 nan 8.310 nan 0.000 0.493 86 D N 1.884 122.065 120.400 -0.365 0.000 2.123 86 D HA -0.043 4.597 4.640 0.000 0.000 0.200 86 D C 2.079 177.703 176.300 -1.127 0.000 0.976 86 D CA 1.472 55.046 54.000 -0.710 0.000 0.831 86 D CB -0.394 39.891 40.800 -0.858 0.000 0.974 86 D HN 0.698 nan 8.370 nan 0.000 0.469 87 M N -0.523 118.615 119.600 -0.770 0.000 2.374 87 M HA 0.035 4.515 4.480 0.000 0.000 0.264 87 M C 1.703 177.773 176.300 -0.382 0.000 1.067 87 M CA 1.122 56.149 55.300 -0.455 0.000 1.103 87 M CB -0.201 32.371 32.600 -0.047 0.000 1.402 87 M HN -0.235 nan 8.290 nan 0.000 0.444 88 K N 0.520 120.631 120.400 -0.481 0.000 2.089 88 K HA -0.201 4.119 4.320 0.000 0.000 0.210 88 K C 1.515 177.791 176.600 -0.539 0.000 1.048 88 K CA 2.341 58.306 56.287 -0.537 0.000 0.926 88 K CB -0.333 31.689 32.500 -0.797 0.000 0.714 88 K HN 0.645 nan 8.250 nan 0.000 0.448 89 H N -2.097 116.771 119.070 -0.337 0.000 2.486 89 H HA 0.022 4.578 4.556 0.000 0.000 0.287 89 H C 0.046 175.289 175.328 -0.141 0.000 1.010 89 H CA -0.258 55.645 56.048 -0.241 0.000 1.324 89 H CB 0.158 29.763 29.762 -0.262 0.000 1.446 89 H HN 0.087 nan 8.280 nan 0.000 0.537 90 W N 3.127 124.314 121.300 -0.188 0.000 2.223 90 W HA 0.065 4.725 4.660 0.000 0.000 0.334 90 W C -1.515 174.739 176.519 -0.441 0.000 1.334 90 W CA -2.284 54.748 57.345 -0.523 0.000 1.246 90 W CB -0.172 28.532 29.460 -1.260 0.000 1.184 90 W HN 0.190 nan 8.180 nan 0.000 0.563 91 P HA -0.049 nan 4.420 nan 0.000 0.236 91 P C 0.015 177.353 177.300 0.064 0.000 1.177 91 P CA 0.610 63.745 63.100 0.059 0.000 0.773 91 P CB -0.005 31.818 31.700 0.205 0.000 0.878 92 F N -0.735 119.281 119.950 0.111 0.000 2.378 92 F HA 0.705 5.232 4.527 0.000 0.000 0.325 92 F C 0.490 176.333 175.800 0.071 0.000 1.097 92 F CA -1.850 56.181 58.000 0.051 0.000 1.079 92 F CB -0.073 38.903 39.000 -0.040 0.000 1.240 92 F HN -0.374 nan 8.300 nan 0.000 0.519 93 Q N 1.166 121.128 119.800 0.270 0.000 2.261 93 Q HA 0.562 4.902 4.340 0.000 0.000 0.252 93 Q C -1.285 174.864 176.000 0.248 0.000 0.915 93 Q CA -0.458 55.454 55.803 0.182 0.000 0.915 93 Q CB 1.661 30.466 28.738 0.112 0.000 1.204 93 Q HN 0.685 nan 8.270 nan 0.000 0.421 94 V N 5.936 125.994 119.914 0.240 0.000 2.409 94 V HA 0.494 4.614 4.120 0.000 0.000 0.291 94 V C -0.112 176.143 176.094 0.267 0.000 1.020 94 V CA -0.641 61.831 62.300 0.287 0.000 0.848 94 V CB 0.856 32.916 31.823 0.396 0.000 0.990 94 V HN 0.766 nan 8.190 nan 0.000 0.430 95 I N 1.343 121.982 120.570 0.115 0.000 3.133 95 I HA 0.720 4.890 4.170 0.000 0.000 0.311 95 I C -0.344 175.507 176.117 -0.444 0.000 1.072 95 I CA -0.853 60.380 61.300 -0.113 0.000 1.015 95 I CB 1.984 39.903 38.000 -0.136 0.000 1.233 95 I HN 0.445 nan 8.210 nan 0.000 0.473 96 N N 1.946 120.158 118.700 -0.813 0.000 2.437 96 N HA 0.167 4.907 4.740 0.000 0.000 0.259 96 N C -0.144 175.133 175.510 -0.388 0.000 0.983 96 N CA -0.113 52.364 53.050 -0.955 0.000 0.937 96 N CB 1.237 38.948 38.487 -1.293 0.000 1.122 96 N HN 0.795 nan 8.380 nan 0.000 0.499 97 D N 2.361 122.637 120.400 -0.208 0.000 2.216 97 D HA 0.107 4.747 4.640 0.000 0.000 0.208 97 D C 0.012 176.287 176.300 -0.042 0.000 0.960 97 D CA 0.668 54.615 54.000 -0.088 0.000 0.861 97 D CB 0.441 41.258 40.800 0.030 0.000 0.985 97 D HN 0.748 nan 8.370 nan 0.000 0.493 98 G N 0.816 109.602 108.800 -0.023 0.000 3.853 98 G HA2 0.099 4.059 3.960 0.000 0.000 0.236 98 G HA3 0.099 4.059 3.960 0.000 0.000 0.236 98 G C -0.263 174.658 174.900 0.035 0.000 3.905 98 G CA 0.012 45.112 45.100 -0.001 0.000 0.533 98 G HN -0.005 nan 8.290 nan 0.000 0.246 99 D N -0.994 119.438 120.400 0.052 0.000 2.911 99 D HA -0.142 4.498 4.640 0.000 0.000 0.199 99 D C 0.620 177.025 176.300 0.175 0.000 1.041 99 D CA 1.668 55.748 54.000 0.132 0.000 1.013 99 D CB -0.578 40.277 40.800 0.092 0.000 1.093 99 D HN 0.659 nan 8.370 nan 0.000 0.431 100 K N 0.964 121.454 120.400 0.149 0.000 2.206 100 K HA 0.493 4.813 4.320 0.000 0.000 0.264 100 K C -2.447 174.289 176.600 0.227 0.000 0.967 100 K CA -1.590 54.818 56.287 0.202 0.000 0.844 100 K CB 2.044 34.683 32.500 0.233 0.000 1.099 100 K HN -0.032 nan 8.250 nan 0.000 0.441 101 P HA 0.122 nan 4.420 nan 0.000 0.275 101 P C -1.091 176.306 177.300 0.161 0.000 1.228 101 P CA -0.334 62.952 63.100 0.311 0.000 0.786 101 P CB 0.860 32.763 31.700 0.337 0.000 0.927 102 K N 1.273 121.701 120.400 0.047 0.000 2.427 102 K HA 0.354 4.674 4.320 0.000 0.000 0.252 102 K C -0.645 175.944 176.600 -0.018 0.000 0.931 102 K CA -0.992 55.237 56.287 -0.097 0.000 0.793 102 K CB 2.823 35.140 32.500 -0.305 0.000 1.211 102 K HN 0.306 nan 8.250 nan 0.000 0.426 103 V N 0.029 119.929 119.914 -0.024 0.000 2.461 103 V HA 0.349 4.469 4.120 0.000 0.000 0.275 103 V C -0.080 175.989 176.094 -0.042 0.000 1.047 103 V CA -0.620 61.681 62.300 0.002 0.000 0.955 103 V CB 1.106 32.846 31.823 -0.138 0.000 0.988 103 V HN 0.749 nan 8.190 nan 0.000 0.471 104 Q N 3.246 123.040 119.800 -0.010 0.000 2.271 104 Q HA 0.752 5.092 4.340 0.000 0.000 0.258 104 Q C -0.730 175.257 176.000 -0.022 0.000 0.936 104 Q CA -0.622 55.143 55.803 -0.064 0.000 0.909 104 Q CB 2.010 30.714 28.738 -0.057 0.000 1.253 104 Q HN 1.087 nan 8.270 nan 0.000 0.440 105 V N -0.496 119.373 119.914 -0.074 0.000 3.160 105 V HA 0.656 4.776 4.120 0.000 0.000 0.310 105 V C -0.667 175.426 176.094 -0.001 0.000 1.181 105 V CA -0.985 61.297 62.300 -0.029 0.000 1.047 105 V CB 2.111 33.865 31.823 -0.115 0.000 1.068 105 V HN 0.668 nan 8.190 nan 0.000 0.441 106 S N 1.751 117.494 115.700 0.072 0.000 2.489 106 S HA 0.653 5.123 4.470 0.000 0.000 0.277 106 S C -1.139 173.599 174.600 0.229 0.000 1.230 106 S CA -0.109 58.157 58.200 0.110 0.000 1.053 106 S CB 0.294 63.558 63.200 0.106 0.000 0.955 106 S HN 0.948 nan 8.310 nan 0.000 0.488 107 Y N 2.962 123.295 120.300 0.055 0.000 2.322 107 Y HA 0.321 4.871 4.550 0.000 0.000 0.324 107 Y C -0.265 175.695 175.900 0.101 0.000 1.027 107 Y CA -1.596 56.586 58.100 0.136 0.000 1.179 107 Y CB 0.245 38.798 38.460 0.155 0.000 1.136 107 Y HN 0.812 nan 8.280 nan 0.000 0.449 108 K N 4.463 124.833 120.400 -0.050 0.000 3.244 108 K HA -0.161 4.159 4.320 0.000 0.000 0.270 108 K C 0.745 177.307 176.600 -0.063 0.000 1.016 108 K CA 0.924 57.124 56.287 -0.145 0.000 0.754 108 K CB -1.524 30.762 32.500 -0.358 0.000 1.326 108 K HN 1.407 nan 8.250 nan 0.000 0.465 109 G N 0.205 109.007 108.800 0.004 0.000 2.305 109 G HA2 -0.334 3.626 3.960 0.000 0.000 0.287 109 G HA3 -0.334 3.626 3.960 0.000 0.000 0.287 109 G C -0.230 174.669 174.900 -0.002 0.000 1.036 109 G CA 1.000 46.105 45.100 0.008 0.000 0.887 109 G HN 0.565 nan 8.290 nan 0.000 0.505 110 E N -1.197 119.006 120.200 0.006 0.000 2.372 110 E HA 0.477 4.827 4.350 0.000 0.000 0.279 110 E C -0.579 176.023 176.600 0.004 0.000 0.946 110 E CA -0.672 55.724 56.400 -0.007 0.000 0.769 110 E CB 1.226 30.907 29.700 -0.031 0.000 1.230 110 E HN 0.061 nan 8.360 nan 0.000 0.442 111 T N 3.948 118.488 114.554 -0.024 0.000 2.729 111 T HA 0.320 4.670 4.350 0.000 0.000 0.296 111 T C -0.565 174.071 174.700 -0.106 0.000 0.928 111 T CA -0.487 61.583 62.100 -0.050 0.000 1.045 111 T CB 0.300 69.136 68.868 -0.054 0.000 0.902 111 T HN 0.113 nan 8.240 nan 0.000 0.500 112 K N 1.832 122.138 120.400 -0.157 0.000 2.328 112 K HA 0.824 5.144 4.320 0.000 0.000 0.246 112 K C -0.798 175.482 176.600 -0.533 0.000 0.955 112 K CA -0.953 55.120 56.287 -0.357 0.000 0.817 112 K CB 2.679 34.967 32.500 -0.354 0.000 1.208 112 K HN 0.566 nan 8.250 nan 0.000 0.432 113 A N 2.262 124.631 122.820 -0.750 0.000 2.393 113 A HA 0.796 5.116 4.320 0.000 0.000 0.306 113 A C -1.422 175.599 177.584 -0.939 0.000 1.050 113 A CA -0.688 50.946 52.037 -0.670 0.000 0.724 113 A CB 0.549 19.297 19.000 -0.421 0.000 1.248 113 A HN 0.535 nan 8.150 nan 0.000 0.424 114 F N 0.707 120.478 119.950 -0.299 0.000 2.520 114 F HA 0.519 5.046 4.527 0.000 0.000 0.322 114 F C -0.267 175.393 175.800 -0.233 0.000 1.103 114 F CA -0.525 57.332 58.000 -0.239 0.000 0.926 114 F CB 1.409 40.311 39.000 -0.165 0.000 1.154 114 F HN 0.561 nan 8.300 nan 0.000 0.453 115 Y N 3.314 123.678 120.300 0.107 0.000 2.457 115 Y HA 0.102 4.652 4.550 0.000 0.000 0.341 115 Y C -1.183 174.749 175.900 0.052 0.000 1.240 115 Y CA -1.214 56.922 58.100 0.059 0.000 1.437 115 Y CB 0.157 38.641 38.460 0.040 0.000 1.328 115 Y HN 0.398 nan 8.280 nan 0.000 0.588 116 P HA -0.282 nan 4.420 nan 0.000 0.216 116 P C 1.032 178.377 177.300 0.074 0.000 1.154 116 P CA 2.134 65.283 63.100 0.082 0.000 0.865 116 P CB 0.154 31.899 31.700 0.076 0.000 0.789 117 E N 0.685 120.946 120.200 0.102 0.000 2.268 117 E HA -0.183 4.167 4.350 0.000 0.000 0.195 117 E C 1.681 178.326 176.600 0.074 0.000 0.995 117 E CA 1.025 57.465 56.400 0.067 0.000 0.836 117 E CB -0.738 28.986 29.700 0.039 0.000 0.763 117 E HN 0.355 nan 8.360 nan 0.000 0.491 118 E N 1.181 121.459 120.200 0.130 0.000 2.047 118 E HA -0.112 4.238 4.350 0.000 0.000 0.191 118 E C 2.369 178.985 176.600 0.026 0.000 0.987 118 E CA 1.509 57.986 56.400 0.128 0.000 0.799 118 E CB -0.200 29.660 29.700 0.267 0.000 0.752 118 E HN 0.448 nan 8.360 nan 0.000 0.449 119 I N -0.843 119.718 120.570 -0.015 0.000 2.315 119 I HA -0.127 4.043 4.170 0.000 0.000 0.248 119 I C 1.961 178.031 176.117 -0.077 0.000 1.117 119 I CA 1.192 62.429 61.300 -0.105 0.000 1.404 119 I CB -0.711 37.195 38.000 -0.157 0.000 1.071 119 I HN -0.112 nan 8.210 nan 0.000 0.419 120 S N 1.930 117.608 115.700 -0.036 0.000 2.399 120 S HA -0.154 4.316 4.470 0.000 0.000 0.231 120 S C 2.223 176.816 174.600 -0.012 0.000 1.022 120 S CA 1.817 60.006 58.200 -0.018 0.000 0.983 120 S CB -0.414 62.792 63.200 0.010 0.000 0.803 120 S HN 0.816 nan 8.310 nan 0.000 0.480 121 S N 1.556 117.253 115.700 -0.005 0.000 2.423 121 S HA -0.040 4.430 4.470 0.000 0.000 0.231 121 S C 1.813 176.400 174.600 -0.021 0.000 1.014 121 S CA 0.938 59.137 58.200 -0.002 0.000 0.965 121 S CB -0.460 62.749 63.200 0.015 0.000 0.785 121 S HN 0.453 nan 8.310 nan 0.000 0.495 122 M N 0.845 120.414 119.600 -0.050 0.000 2.156 122 M HA 0.010 4.490 4.480 0.000 0.000 0.264 122 M C 2.267 178.526 176.300 -0.069 0.000 1.067 122 M CA 1.153 56.404 55.300 -0.082 0.000 1.131 122 M CB -0.586 31.922 32.600 -0.154 0.000 1.368 122 M HN 0.216 nan 8.290 nan 0.000 0.416 123 V N 1.017 120.896 119.914 -0.058 0.000 2.287 123 V HA -0.264 3.856 4.120 0.000 0.000 0.248 123 V C 2.327 178.412 176.094 -0.015 0.000 1.053 123 V CA 1.711 63.993 62.300 -0.031 0.000 1.027 123 V CB -0.737 31.076 31.823 -0.016 0.000 0.646 123 V HN 0.460 nan 8.190 nan 0.000 0.447 124 L N -0.298 120.918 121.223 -0.012 0.000 2.083 124 L HA -0.181 4.159 4.340 0.000 0.000 0.209 124 L C 2.651 179.519 176.870 -0.004 0.000 1.083 124 L CA 1.933 56.771 54.840 -0.003 0.000 0.752 124 L CB -0.961 41.099 42.059 0.001 0.000 0.899 124 L HN 0.372 nan 8.230 nan 0.000 0.433 125 T N -0.733 113.815 114.554 -0.011 0.000 2.759 125 T HA -0.245 4.105 4.350 0.000 0.000 0.269 125 T C 1.896 176.588 174.700 -0.013 0.000 1.042 125 T CA 1.605 63.699 62.100 -0.011 0.000 1.140 125 T CB -0.113 68.745 68.868 -0.017 0.000 0.864 125 T HN 0.106 nan 8.240 nan 0.000 0.455 126 K N 0.986 121.375 120.400 -0.019 0.000 2.025 126 K HA 0.027 4.347 4.320 0.000 0.000 0.207 126 K C 2.131 178.726 176.600 -0.008 0.000 1.049 126 K CA 1.199 57.475 56.287 -0.018 0.000 0.933 126 K CB -0.349 32.137 32.500 -0.023 0.000 0.714 126 K HN 0.113 nan 8.250 nan 0.000 0.438 127 M N 1.131 120.730 119.600 -0.003 0.000 2.159 127 M HA -0.111 4.369 4.480 0.000 0.000 0.263 127 M C 2.045 178.346 176.300 0.002 0.000 1.063 127 M CA 1.601 56.902 55.300 0.003 0.000 1.110 127 M CB -0.980 31.625 32.600 0.009 0.000 1.374 127 M HN 0.216 nan 8.290 nan 0.000 0.411 128 K N 0.706 121.107 120.400 0.002 0.000 2.057 128 K HA -0.156 4.164 4.320 0.000 0.000 0.206 128 K C 1.746 178.346 176.600 0.001 0.000 1.050 128 K CA 1.389 57.679 56.287 0.005 0.000 0.935 128 K CB 0.063 32.567 32.500 0.008 0.000 0.715 128 K HN 0.381 nan 8.250 nan 0.000 0.439 129 E N 0.593 120.791 120.200 -0.003 0.000 2.106 129 E HA -0.141 4.209 4.350 0.000 0.000 0.192 129 E C 2.072 178.669 176.600 -0.005 0.000 0.984 129 E CA 1.140 57.537 56.400 -0.005 0.000 0.806 129 E CB -0.085 29.611 29.700 -0.007 0.000 0.750 129 E HN 0.304 nan 8.360 nan 0.000 0.458 130 I N 1.255 121.823 120.570 -0.003 0.000 2.151 130 I HA -0.340 3.830 4.170 0.000 0.000 0.243 130 I C 2.516 178.643 176.117 0.016 0.000 1.080 130 I CA 1.267 62.567 61.300 0.000 0.000 1.339 130 I CB -0.312 37.682 38.000 -0.009 0.000 1.039 130 I HN 0.113 nan 8.210 nan 0.000 0.409 131 A N 0.246 123.072 122.820 0.010 0.000 1.877 131 A HA -0.229 4.091 4.320 0.000 0.000 0.216 131 A C 2.215 179.792 177.584 -0.011 0.000 1.186 131 A CA 1.766 53.818 52.037 0.025 0.000 0.620 131 A CB -0.648 18.359 19.000 0.012 0.000 0.822 131 A HN 0.451 nan 8.150 nan 0.000 0.443 132 E N -0.214 119.958 120.200 -0.045 0.000 2.110 132 E HA -0.125 4.225 4.350 0.000 0.000 0.193 132 E C 2.284 178.824 176.600 -0.100 0.000 0.988 132 E CA 0.932 57.272 56.400 -0.100 0.000 0.804 132 E CB -0.306 29.367 29.700 -0.045 0.000 0.745 132 E HN 0.625 nan 8.360 nan 0.000 0.458 133 A N 0.759 123.558 122.820 -0.036 0.000 1.908 133 A HA -0.231 4.089 4.320 0.000 0.000 0.218 133 A C 2.055 179.633 177.584 -0.009 0.000 1.181 133 A CA 1.569 53.595 52.037 -0.018 0.000 0.627 133 A CB -0.702 18.303 19.000 0.009 0.000 0.818 133 A HN 0.436 nan 8.150 nan 0.000 0.445 134 Y N 0.166 120.401 120.300 -0.109 0.000 2.243 134 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 134 Y C 1.863 177.668 175.900 -0.159 0.000 1.124 134 Y CA 1.517 59.553 58.100 -0.107 0.000 1.159 134 Y CB -0.224 38.183 38.460 -0.088 0.000 1.008 134 Y HN 0.181 nan 8.280 nan 0.000 0.527 135 L N -0.471 120.533 121.223 -0.365 0.000 2.109 135 L HA 0.058 4.398 4.340 0.000 0.000 0.207 135 L C 1.933 178.419 176.870 -0.639 0.000 1.086 135 L CA 1.160 55.601 54.840 -0.666 0.000 0.760 135 L CB -0.791 40.721 42.059 -0.911 0.000 0.910 135 L HN 0.479 nan 8.230 nan 0.000 0.437 136 G N -0.781 107.766 108.800 -0.421 0.000 2.132 136 G HA2 -0.292 3.668 3.960 0.000 0.000 0.234 136 G HA3 -0.292 3.668 3.960 0.000 0.000 0.234 136 G C -0.131 174.726 174.900 -0.071 0.000 0.989 136 G CA 0.222 45.203 45.100 -0.199 0.000 0.676 136 G HN 0.453 nan 8.290 nan 0.000 0.522 137 Y N -3.384 116.896 120.300 -0.033 0.000 2.656 137 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 137 Y C -2.998 172.896 175.900 -0.010 0.000 1.179 137 Y CA -3.298 54.789 58.100 -0.022 0.000 1.050 137 Y CB 0.028 38.472 38.460 -0.026 0.000 1.308 137 Y HN 0.048 nan 8.280 nan 0.000 0.456 138 P HA 0.229 nan 4.420 nan 0.000 0.268 138 P C -0.897 176.523 177.300 0.200 0.000 1.204 138 P CA -0.151 63.037 63.100 0.148 0.000 0.768 138 P CB 1.104 32.866 31.700 0.104 0.000 0.842 139 V N 3.301 123.281 119.914 0.111 0.000 2.417 139 V HA 0.272 4.392 4.120 0.000 0.000 0.291 139 V C 1.071 177.207 176.094 0.070 0.000 1.024 139 V CA 0.076 62.440 62.300 0.106 0.000 0.861 139 V CB 1.359 33.219 31.823 0.061 0.000 0.985 139 V HN 0.762 nan 8.190 nan 0.000 0.436 140 T N 0.052 114.646 114.554 0.066 0.000 3.004 140 T HA 0.289 4.639 4.350 0.000 0.000 0.266 140 T C 0.429 175.149 174.700 0.034 0.000 0.986 140 T CA -0.258 61.868 62.100 0.043 0.000 0.902 140 T CB 0.137 69.026 68.868 0.035 0.000 1.118 140 T HN 0.438 nan 8.240 nan 0.000 0.522 141 N N 1.636 120.359 118.700 0.039 0.000 2.314 141 N HA 0.748 5.488 4.740 0.000 0.000 0.294 141 N C -1.382 174.145 175.510 0.028 0.000 1.029 141 N CA -0.302 52.765 53.050 0.030 0.000 0.845 141 N CB 2.126 40.630 38.487 0.029 0.000 1.321 141 N HN 0.492 nan 8.380 nan 0.000 0.481 142 A N 1.191 124.022 122.820 0.018 0.000 2.547 142 A HA 0.552 4.872 4.320 0.000 0.000 0.297 142 A C -1.059 176.528 177.584 0.005 0.000 1.056 142 A CA -0.571 51.474 52.037 0.014 0.000 0.688 142 A CB 1.127 20.135 19.000 0.014 0.000 1.282 142 A HN 0.309 nan 8.150 nan 0.000 0.400 143 V N 2.912 122.826 119.914 0.000 0.000 2.439 143 V HA 0.451 4.571 4.120 0.000 0.000 0.282 143 V C -0.229 175.858 176.094 -0.011 0.000 1.039 143 V CA -0.048 62.247 62.300 -0.009 0.000 0.913 143 V CB 1.066 32.879 31.823 -0.017 0.000 0.983 143 V HN 0.662 nan 8.190 nan 0.000 0.460 144 I N 4.160 124.720 120.570 -0.016 0.000 2.474 144 I HA 0.477 4.647 4.170 0.000 0.000 0.294 144 I C 0.458 176.550 176.117 -0.041 0.000 1.005 144 I CA -0.403 60.885 61.300 -0.021 0.000 1.113 144 I CB 2.358 40.353 38.000 -0.008 0.000 1.289 144 I HN 0.681 nan 8.210 nan 0.000 0.436 145 T N 3.049 117.566 114.554 -0.062 0.000 2.934 145 T HA 0.781 5.131 4.350 0.000 0.000 0.283 145 T C -0.252 174.352 174.700 -0.160 0.000 1.005 145 T CA -0.661 61.377 62.100 -0.104 0.000 1.041 145 T CB 1.838 70.644 68.868 -0.104 0.000 1.042 145 T HN 0.513 nan 8.240 nan 0.000 0.505 146 V N -2.277 117.491 119.914 -0.243 0.000 3.114 146 V HA 0.743 4.863 4.120 0.000 0.000 0.308 146 V C -3.261 172.463 176.094 -0.616 0.000 1.168 146 V CA -3.257 58.753 62.300 -0.483 0.000 1.015 146 V CB 1.443 33.075 31.823 -0.319 0.000 1.050 146 V HN 0.681 nan 8.190 nan 0.000 0.433 147 P HA 0.224 nan 4.420 nan 0.000 0.267 147 P C 0.769 177.679 177.300 -0.649 0.000 1.200 147 P CA 0.770 63.319 63.100 -0.919 0.000 0.772 147 P CB 0.838 31.595 31.700 -1.571 0.000 0.855 148 A N 2.893 125.490 122.820 -0.371 0.000 2.019 148 A HA -0.210 4.110 4.320 0.000 0.000 0.219 148 A C 1.598 179.154 177.584 -0.047 0.000 1.164 148 A CA 1.679 53.630 52.037 -0.145 0.000 0.644 148 A CB -1.627 17.355 19.000 -0.030 0.000 0.805 148 A HN 0.755 nan 8.150 nan 0.000 0.449 149 Y N -3.629 116.711 120.300 0.066 0.000 2.544 149 Y HA 0.408 4.958 4.550 0.000 0.000 0.286 149 Y C 0.574 176.611 175.900 0.230 0.000 1.141 149 Y CA -1.469 56.702 58.100 0.118 0.000 1.299 149 Y CB -1.091 37.425 38.460 0.093 0.000 1.030 149 Y HN 0.135 nan 8.280 nan 0.000 0.543 150 F N 4.264 124.089 119.950 -0.209 0.000 2.612 150 F HA -0.089 4.438 4.527 0.000 0.000 0.389 150 F C 0.992 176.789 175.800 -0.006 0.000 1.055 150 F CA -0.533 57.412 58.000 -0.091 0.000 1.232 150 F CB 0.286 39.183 39.000 -0.172 0.000 1.044 150 F HN 0.325 nan 8.300 nan 0.000 0.560 151 N N 1.893 120.623 118.700 0.049 0.000 2.322 151 N HA 0.012 4.752 4.740 0.000 0.000 0.270 151 N C 0.390 175.897 175.510 -0.005 0.000 1.286 151 N CA -0.340 52.722 53.050 0.021 0.000 0.948 151 N CB 0.285 38.772 38.487 -0.001 0.000 1.164 151 N HN 0.391 nan 8.380 nan 0.000 0.551 152 D N -1.065 119.333 120.400 -0.003 0.000 2.144 152 D HA -0.139 4.501 4.640 0.000 0.000 0.200 152 D C 1.678 177.961 176.300 -0.028 0.000 0.978 152 D CA 1.105 55.103 54.000 -0.004 0.000 0.833 152 D CB -0.464 40.336 40.800 -0.000 0.000 0.961 152 D HN 0.553 nan 8.370 nan 0.000 0.470 153 S N 0.073 115.743 115.700 -0.050 0.000 2.356 153 S HA -0.201 4.269 4.470 0.000 0.000 0.223 153 S C 1.875 176.409 174.600 -0.109 0.000 1.032 153 S CA 1.319 59.478 58.200 -0.067 0.000 1.005 153 S CB -0.083 63.078 63.200 -0.065 0.000 0.867 153 S HN 0.234 nan 8.310 nan 0.000 0.449 154 Q N 0.115 119.793 119.800 -0.203 0.000 2.096 154 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 154 Q C 2.524 178.446 176.000 -0.130 0.000 0.982 154 Q CA 1.613 57.177 55.803 -0.398 0.000 0.850 154 Q CB -0.183 27.920 28.738 -1.059 0.000 0.901 154 Q HN 0.516 nan 8.270 nan 0.000 0.422 155 R N 0.040 120.541 120.500 0.003 0.000 2.075 155 R HA -0.120 4.220 4.340 0.000 0.000 0.232 155 R C 2.427 178.752 176.300 0.041 0.000 1.126 155 R CA 1.016 57.171 56.100 0.091 0.000 0.963 155 R CB -0.101 30.245 30.300 0.077 0.000 0.858 155 R HN 0.218 nan 8.270 nan 0.000 0.435 156 Q N 0.367 120.170 119.800 0.004 0.000 2.020 156 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 156 Q C 2.212 178.207 176.000 -0.008 0.000 0.982 156 Q CA 2.000 57.799 55.803 -0.006 0.000 0.838 156 Q CB -0.328 28.398 28.738 -0.019 0.000 0.899 156 Q HN 0.354 nan 8.270 nan 0.000 0.423 157 A N 0.046 122.853 122.820 -0.021 0.000 1.940 157 A HA -0.182 4.138 4.320 0.000 0.000 0.219 157 A C 2.311 179.904 177.584 0.015 0.000 1.176 157 A CA 2.127 54.154 52.037 -0.017 0.000 0.631 157 A CB -0.825 18.155 19.000 -0.032 0.000 0.814 157 A HN 0.444 nan 8.150 nan 0.000 0.446 158 T N -0.415 114.166 114.554 0.045 0.000 2.708 158 T HA -0.150 4.200 4.350 0.000 0.000 0.266 158 T C 1.971 176.695 174.700 0.039 0.000 1.037 158 T CA 1.653 63.795 62.100 0.069 0.000 1.146 158 T CB -0.194 68.753 68.868 0.131 0.000 0.865 158 T HN 0.640 nan 8.240 nan 0.000 0.435 159 K N 0.917 121.335 120.400 0.030 0.000 2.032 159 K HA -0.206 4.114 4.320 0.000 0.000 0.209 159 K C 1.864 178.470 176.600 0.011 0.000 1.048 159 K CA 1.937 58.235 56.287 0.017 0.000 0.927 159 K CB -0.213 32.294 32.500 0.012 0.000 0.712 159 K HN 0.133 nan 8.250 nan 0.000 0.441 160 D N 0.343 120.747 120.400 0.005 0.000 2.133 160 D HA -0.196 4.444 4.640 0.000 0.000 0.195 160 D C 1.773 178.079 176.300 0.009 0.000 0.997 160 D CA 1.583 55.583 54.000 -0.000 0.000 0.840 160 D CB -0.345 40.446 40.800 -0.016 0.000 0.947 160 D HN 0.419 nan 8.370 nan 0.000 0.452 161 A N 0.530 123.359 122.820 0.016 0.000 1.902 161 A HA -0.026 4.294 4.320 0.000 0.000 0.217 161 A C 2.409 180.003 177.584 0.017 0.000 1.181 161 A CA 2.131 54.181 52.037 0.021 0.000 0.623 161 A CB -1.107 17.909 19.000 0.025 0.000 0.818 161 A HN 0.315 nan 8.150 nan 0.000 0.443 162 G N -0.519 108.290 108.800 0.016 0.000 2.418 162 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 162 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 162 G C 1.508 176.416 174.900 0.013 0.000 1.158 162 G CA 1.282 46.390 45.100 0.013 0.000 0.771 162 G HN 0.321 nan 8.290 nan 0.000 0.545 163 V N 1.405 121.327 119.914 0.012 0.000 2.237 163 V HA -0.190 3.930 4.120 0.000 0.000 0.245 163 V C 2.796 178.900 176.094 0.016 0.000 1.046 163 V CA 1.756 64.064 62.300 0.012 0.000 1.007 163 V CB -0.552 31.276 31.823 0.008 0.000 0.638 163 V HN 0.401 nan 8.190 nan 0.000 0.445 164 I N 0.869 121.450 120.570 0.019 0.000 2.185 164 I HA -0.317 3.853 4.170 0.000 0.000 0.246 164 I C 2.520 178.651 176.117 0.023 0.000 1.088 164 I CA 1.766 63.081 61.300 0.026 0.000 1.347 164 I CB -0.603 37.418 38.000 0.035 0.000 1.041 164 I HN 0.320 nan 8.210 nan 0.000 0.415 165 A N 0.207 123.038 122.820 0.018 0.000 2.172 165 A HA 0.134 4.454 4.320 0.000 0.000 0.216 165 A C 1.942 179.536 177.584 0.015 0.000 1.154 165 A CA 1.138 53.183 52.037 0.014 0.000 0.701 165 A CB -0.748 18.257 19.000 0.009 0.000 0.789 165 A HN 0.678 nan 8.150 nan 0.000 0.465 166 G N -2.068 106.742 108.800 0.017 0.000 2.141 166 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 166 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 166 G C -0.051 174.860 174.900 0.019 0.000 0.984 166 G CA 0.172 45.283 45.100 0.018 0.000 0.660 166 G HN 0.437 nan 8.290 nan 0.000 0.525 167 L N 0.402 121.636 121.223 0.017 0.000 2.322 167 L HA 0.494 4.834 4.340 0.000 0.000 0.279 167 L C 0.453 177.332 176.870 0.015 0.000 1.036 167 L CA -1.121 53.729 54.840 0.017 0.000 0.807 167 L CB 1.512 43.581 42.059 0.016 0.000 1.226 167 L HN 0.177 nan 8.230 nan 0.000 0.433 168 N N 1.579 120.288 118.700 0.015 0.000 2.411 168 N HA 0.183 4.923 4.740 0.000 0.000 0.259 168 N C -0.883 174.633 175.510 0.010 0.000 1.103 168 N CA -0.375 52.682 53.050 0.012 0.000 0.954 168 N CB 1.039 39.533 38.487 0.012 0.000 1.085 168 N HN 0.285 nan 8.380 nan 0.000 0.485 169 V N 6.400 126.319 119.914 0.008 0.000 2.352 169 V HA 0.048 4.168 4.120 0.000 0.000 0.253 169 V C 1.694 177.790 176.094 0.003 0.000 1.083 169 V CA -0.223 62.081 62.300 0.006 0.000 0.993 169 V CB -0.040 31.787 31.823 0.006 0.000 1.111 169 V HN 0.758 nan 8.190 nan 0.000 0.490 170 L N 3.118 124.343 121.223 0.002 0.000 2.042 170 L HA -0.012 4.328 4.340 0.000 0.000 0.210 170 L C 1.352 178.220 176.870 -0.003 0.000 1.076 170 L CA 1.586 56.426 54.840 -0.001 0.000 0.749 170 L CB -0.144 41.913 42.059 -0.002 0.000 0.893 170 L HN 0.604 nan 8.230 nan 0.000 0.432 171 R N -1.042 119.454 120.500 -0.007 0.000 2.690 171 R HA 0.389 4.729 4.340 0.000 0.000 0.269 171 R C -1.726 174.566 176.300 -0.014 0.000 1.037 171 R CA -0.703 55.391 56.100 -0.010 0.000 0.877 171 R CB 1.654 31.944 30.300 -0.016 0.000 1.255 171 R HN -0.199 nan 8.270 nan 0.000 0.467 172 I N 5.839 126.401 120.570 -0.014 0.000 2.328 172 I HA 0.309 4.479 4.170 0.000 0.000 0.287 172 I C 0.199 176.292 176.117 -0.040 0.000 1.012 172 I CA -0.579 60.710 61.300 -0.019 0.000 1.195 172 I CB 1.014 39.015 38.000 0.002 0.000 1.350 172 I HN 0.483 nan 8.210 nan 0.000 0.464 173 I N 4.305 124.836 120.570 -0.067 0.000 2.648 173 I HA 0.519 4.689 4.170 0.000 0.000 0.304 173 I C -0.038 176.001 176.117 -0.130 0.000 1.009 173 I CA -0.662 60.577 61.300 -0.101 0.000 1.114 173 I CB 1.603 39.524 38.000 -0.132 0.000 1.293 173 I HN 0.332 nan 8.210 nan 0.000 0.449 174 N N 3.928 122.539 118.700 -0.148 0.000 2.454 174 N HA 0.002 4.742 4.740 0.000 0.000 0.254 174 N C 0.782 176.190 175.510 -0.170 0.000 1.228 174 N CA 0.136 53.087 53.050 -0.165 0.000 0.900 174 N CB 0.990 39.394 38.487 -0.139 0.000 1.089 174 N HN 0.626 nan 8.380 nan 0.000 0.449 175 E N 2.150 122.246 120.200 -0.174 0.000 2.031 175 E HA -0.151 4.199 4.350 0.000 0.000 0.193 175 E C -0.747 175.805 176.600 -0.081 0.000 0.994 175 E CA 1.163 57.484 56.400 -0.131 0.000 0.800 175 E CB -0.563 29.049 29.700 -0.148 0.000 0.752 175 E HN 0.581 nan 8.360 nan 0.000 0.447 176 P HA -0.139 nan 4.420 nan 0.000 0.219 176 P C 1.074 178.351 177.300 -0.039 0.000 1.146 176 P CA 1.417 64.509 63.100 -0.013 0.000 0.808 176 P CB 0.011 31.717 31.700 0.010 0.000 0.779 177 T N -0.314 114.143 114.554 -0.162 0.000 2.896 177 T HA 0.051 4.401 4.350 0.000 0.000 0.263 177 T C 2.040 176.537 174.700 -0.338 0.000 1.050 177 T CA 1.295 63.146 62.100 -0.415 0.000 1.140 177 T CB -0.625 67.847 68.868 -0.659 0.000 0.877 177 T HN 0.056 nan 8.240 nan 0.000 0.457 178 A N 1.672 124.376 122.820 -0.193 0.000 1.877 178 A HA 0.114 4.434 4.320 0.000 0.000 0.216 178 A C 2.642 180.224 177.584 -0.003 0.000 1.186 178 A CA 1.878 53.860 52.037 -0.091 0.000 0.620 178 A CB -1.164 17.797 19.000 -0.064 0.000 0.822 178 A HN 0.490 nan 8.150 nan 0.000 0.443 179 A N -0.117 122.718 122.820 0.025 0.000 1.908 179 A HA 0.078 4.398 4.320 0.000 0.000 0.218 179 A C 2.508 180.209 177.584 0.195 0.000 1.181 179 A CA 2.364 54.464 52.037 0.105 0.000 0.627 179 A CB -1.043 18.035 19.000 0.131 0.000 0.818 179 A HN 1.122 nan 8.150 nan 0.000 0.445 180 A N 0.181 123.107 122.820 0.177 0.000 1.930 180 A HA -0.050 4.270 4.320 0.000 0.000 0.217 180 A C 2.162 179.922 177.584 0.294 0.000 1.175 180 A CA 1.552 53.757 52.037 0.280 0.000 0.627 180 A CB -0.702 18.532 19.000 0.390 0.000 0.815 180 A HN 1.105 nan 8.150 nan 0.000 0.443 181 I N -2.244 118.456 120.570 0.217 0.000 2.439 181 I HA 0.036 4.206 4.170 0.000 0.000 0.251 181 I C 2.282 178.486 176.117 0.145 0.000 1.139 181 I CA 1.429 62.852 61.300 0.204 0.000 1.438 181 I CB -0.283 37.808 38.000 0.153 0.000 1.085 181 I HN 0.176 nan 8.210 nan 0.000 0.427 182 A N 0.836 123.710 122.820 0.090 0.000 1.948 182 A HA -0.246 4.074 4.320 0.000 0.000 0.220 182 A C 1.956 179.395 177.584 -0.242 0.000 1.177 182 A CA 1.950 53.958 52.037 -0.048 0.000 0.636 182 A CB -1.436 17.394 19.000 -0.284 0.000 0.815 182 A HN 0.702 nan 8.150 nan 0.000 0.449 183 Y N -0.702 119.610 120.300 0.021 0.000 2.461 183 Y HA 0.335 4.885 4.550 0.000 0.000 0.277 183 Y C 1.739 177.671 175.900 0.052 0.000 1.182 183 Y CA 0.287 58.395 58.100 0.012 0.000 1.276 183 Y CB -0.041 38.422 38.460 0.005 0.000 1.087 183 Y HN 0.462 nan 8.280 nan 0.000 0.519 184 G N 0.754 109.661 108.800 0.180 0.000 2.225 184 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 184 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 184 G C 0.789 175.763 174.900 0.124 0.000 1.024 184 G CA 0.585 45.771 45.100 0.142 0.000 0.784 184 G HN 0.510 nan 8.290 nan 0.000 0.507 185 L N 0.343 121.658 121.223 0.154 0.000 2.465 185 L HA 0.069 4.409 4.340 0.000 0.000 0.224 185 L C 2.322 179.191 176.870 -0.001 0.000 1.145 185 L CA 1.174 56.068 54.840 0.090 0.000 0.834 185 L CB -0.203 41.931 42.059 0.126 0.000 0.944 185 L HN 0.467 nan 8.230 nan 0.000 0.451 186 D N -0.052 120.369 120.400 0.034 0.000 2.349 186 D HA -0.116 4.524 4.640 0.000 0.000 0.224 186 D C 1.349 177.624 176.300 -0.041 0.000 1.029 186 D CA 0.280 54.235 54.000 -0.075 0.000 0.879 186 D CB 0.017 40.865 40.800 0.081 0.000 0.906 186 D HN 0.330 nan 8.370 nan 0.000 0.528 187 R N 0.362 120.859 120.500 -0.005 0.000 2.546 187 R HA 0.115 4.455 4.340 0.000 0.000 0.320 187 R C 1.042 177.336 176.300 -0.010 0.000 1.021 187 R CA 0.302 56.402 56.100 0.001 0.000 1.088 187 R CB 0.170 30.487 30.300 0.028 0.000 1.278 187 R HN 0.198 nan 8.270 nan 0.000 0.557 188 T N -2.384 112.152 114.554 -0.031 0.000 3.107 188 T HA 0.241 4.591 4.350 0.000 0.000 0.249 188 T C 1.039 175.713 174.700 -0.044 0.000 1.096 188 T CA 0.319 62.398 62.100 -0.035 0.000 1.012 188 T CB 0.383 69.224 68.868 -0.044 0.000 0.977 188 T HN 0.391 nan 8.240 nan 0.000 0.527 189 G N 2.112 110.883 108.800 -0.047 0.000 2.698 189 G HA2 -0.207 3.753 3.960 0.000 0.000 0.233 189 G HA3 -0.207 3.753 3.960 0.000 0.000 0.233 189 G C -0.628 174.237 174.900 -0.058 0.000 1.352 189 G CA -0.557 44.516 45.100 -0.045 0.000 0.879 189 G HN 0.697 nan 8.290 nan 0.000 0.567 190 K N 0.547 120.919 120.400 -0.048 0.000 2.440 190 K HA 0.451 4.771 4.320 0.000 0.000 0.270 190 K C 0.693 177.257 176.600 -0.060 0.000 0.980 190 K CA 0.877 57.134 56.287 -0.050 0.000 0.953 190 K CB 0.061 32.539 32.500 -0.036 0.000 0.925 190 K HN 2.399 nan 8.250 nan 0.000 0.497 191 G N 1.960 110.722 108.800 -0.063 0.000 3.421 191 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 191 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 191 G C -0.664 174.176 174.900 -0.100 0.000 1.056 191 G CA -0.638 44.416 45.100 -0.076 0.000 0.891 191 G HN 0.697 nan 8.290 nan 0.000 0.514 192 E N 2.461 122.607 120.200 -0.089 0.000 2.338 192 E HA 0.613 4.963 4.350 0.000 0.000 0.272 192 E C 0.172 176.690 176.600 -0.136 0.000 1.029 192 E CA -0.448 55.901 56.400 -0.086 0.000 0.872 192 E CB 1.384 31.061 29.700 -0.037 0.000 1.015 192 E HN 0.559 nan 8.360 nan 0.000 0.417 193 R N 2.700 123.136 120.500 -0.108 0.000 2.599 193 R HA 0.277 4.617 4.340 0.000 0.000 0.295 193 R C -0.834 175.540 176.300 0.123 0.000 0.963 193 R CA -0.691 55.367 56.100 -0.070 0.000 0.883 193 R CB 1.703 31.928 30.300 -0.124 0.000 1.171 193 R HN 0.644 nan 8.270 nan 0.000 0.450 194 N N 1.208 120.127 118.700 0.365 0.000 2.444 194 N HA 0.239 4.979 4.740 0.000 0.000 0.271 194 N C -1.080 174.494 175.510 0.107 0.000 1.069 194 N CA -0.383 52.775 53.050 0.180 0.000 0.965 194 N CB 1.538 40.093 38.487 0.113 0.000 1.092 194 N HN 0.059 nan 8.380 nan 0.000 0.476 195 V N 3.210 123.167 119.914 0.073 0.000 2.487 195 V HA 0.335 4.455 4.120 0.000 0.000 0.298 195 V C -0.287 175.830 176.094 0.038 0.000 1.028 195 V CA -0.812 61.515 62.300 0.045 0.000 0.860 195 V CB 1.670 33.542 31.823 0.082 0.000 0.991 195 V HN 0.531 nan 8.190 nan 0.000 0.427 196 L N 5.944 127.159 121.223 -0.015 0.000 2.287 196 L HA 0.671 5.011 4.340 0.000 0.000 0.287 196 L C -1.001 175.904 176.870 0.058 0.000 1.022 196 L CA -0.352 54.499 54.840 0.019 0.000 0.814 196 L CB 1.153 43.195 42.059 -0.029 0.000 1.217 196 L HN 0.543 nan 8.230 nan 0.000 0.420 197 I N 5.564 126.197 120.570 0.105 0.000 2.336 197 I HA 0.273 4.443 4.170 0.000 0.000 0.292 197 I C -0.726 175.514 176.117 0.205 0.000 0.991 197 I CA 0.090 61.472 61.300 0.136 0.000 1.227 197 I CB 1.293 39.358 38.000 0.108 0.000 1.366 197 I HN 0.410 nan 8.210 nan 0.000 0.466 198 F N 6.241 126.248 119.950 0.095 0.000 2.366 198 F HA 0.419 4.946 4.527 0.000 0.000 0.366 198 F C -0.347 175.561 175.800 0.180 0.000 1.096 198 F CA -0.570 57.530 58.000 0.167 0.000 1.060 198 F CB 0.639 39.736 39.000 0.162 0.000 1.282 198 F HN 0.387 nan 8.300 nan 0.000 0.450 199 D N 6.934 127.358 120.400 0.041 0.000 2.458 199 D HA 0.202 4.842 4.640 0.000 0.000 0.258 199 D C -1.636 174.700 176.300 0.060 0.000 1.134 199 D CA -0.234 53.820 54.000 0.090 0.000 0.915 199 D CB 0.849 41.700 40.800 0.084 0.000 1.028 199 D HN 0.495 nan 8.370 nan 0.000 0.508 200 L N 3.126 124.354 121.223 0.008 0.000 2.318 200 L HA 0.770 5.110 4.340 0.000 0.000 0.277 200 L C -0.357 176.513 176.870 0.001 0.000 1.008 200 L CA -0.100 54.667 54.840 -0.121 0.000 0.846 200 L CB 1.488 43.341 42.059 -0.343 0.000 1.220 200 L HN 0.371 nan 8.230 nan 0.000 0.423 201 G N 2.511 111.328 108.800 0.029 0.000 2.193 201 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 201 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 201 G C -0.012 174.950 174.900 0.102 0.000 1.427 201 G CA 0.011 45.157 45.100 0.077 0.000 1.137 201 G HN 1.076 nan 8.290 nan 0.000 0.576 202 G N 0.225 109.080 108.800 0.092 0.000 2.368 202 G HA2 0.340 4.300 3.960 0.000 0.000 0.290 202 G HA3 0.340 4.300 3.960 0.000 0.000 0.290 202 G C 1.702 176.659 174.900 0.095 0.000 1.098 202 G CA 1.268 46.432 45.100 0.106 0.000 1.073 202 G HN 2.738 nan 8.290 nan 0.000 0.511 203 G N -1.153 107.692 108.800 0.076 0.000 2.377 203 G HA2 -0.031 3.929 3.960 0.000 0.000 0.250 203 G HA3 -0.031 3.929 3.960 0.000 0.000 0.250 203 G C 1.100 176.057 174.900 0.095 0.000 1.039 203 G CA 1.564 46.712 45.100 0.079 0.000 0.625 203 G HN 2.612 nan 8.290 nan 0.000 0.526 204 T N -1.493 113.123 114.554 0.104 0.000 2.845 204 T HA 0.619 4.969 4.350 0.000 0.000 0.288 204 T C -0.695 174.114 174.700 0.180 0.000 0.980 204 T CA -0.578 61.600 62.100 0.130 0.000 1.071 204 T CB 2.013 70.951 68.868 0.117 0.000 0.941 204 T HN 0.903 nan 8.240 nan 0.000 0.487 205 F N 2.975 122.908 119.950 -0.029 0.000 2.610 205 F HA 0.457 4.984 4.527 0.000 0.000 0.355 205 F C -1.463 174.277 175.800 -0.101 0.000 1.140 205 F CA -1.945 55.998 58.000 -0.095 0.000 1.037 205 F CB 0.955 39.897 39.000 -0.097 0.000 1.287 205 F HN 0.617 nan 8.300 nan 0.000 0.457 206 D N 5.010 125.470 120.400 0.100 0.000 2.502 206 D HA 0.473 5.113 4.640 0.000 0.000 0.249 206 D C -0.929 175.296 176.300 -0.126 0.000 1.092 206 D CA -0.147 53.826 54.000 -0.045 0.000 0.839 206 D CB 3.077 43.927 40.800 0.083 0.000 1.264 206 D HN 0.157 nan 8.370 nan 0.000 0.511 207 V N 1.898 121.696 119.914 -0.193 0.000 2.444 207 V HA 0.467 4.587 4.120 0.000 0.000 0.294 207 V C -0.256 175.828 176.094 -0.016 0.000 1.022 207 V CA -0.421 61.810 62.300 -0.115 0.000 0.850 207 V CB 1.794 33.506 31.823 -0.185 0.000 0.992 207 V HN 0.500 nan 8.190 nan 0.000 0.426 208 S N 5.607 121.330 115.700 0.039 0.000 2.526 208 S HA 0.716 5.186 4.470 0.000 0.000 0.293 208 S C -0.612 174.033 174.600 0.074 0.000 1.092 208 S CA -0.524 57.710 58.200 0.057 0.000 0.980 208 S CB 1.876 65.110 63.200 0.058 0.000 1.048 208 S HN 0.524 nan 8.310 nan 0.000 0.483 209 I N 3.143 123.758 120.570 0.075 0.000 2.362 209 I HA 0.407 4.577 4.170 0.000 0.000 0.289 209 I C -0.837 175.335 176.117 0.091 0.000 0.994 209 I CA -0.488 60.861 61.300 0.081 0.000 1.158 209 I CB 0.931 38.979 38.000 0.079 0.000 1.315 209 I HN 0.337 nan 8.210 nan 0.000 0.451 210 L N 5.180 126.469 121.223 0.110 0.000 2.322 210 L HA 0.623 4.963 4.340 0.000 0.000 0.269 210 L C -0.074 176.865 176.870 0.114 0.000 1.012 210 L CA -0.645 54.280 54.840 0.141 0.000 0.815 210 L CB 2.005 44.205 42.059 0.234 0.000 1.295 210 L HN 0.430 nan 8.230 nan 0.000 0.438 211 T N 2.438 117.051 114.554 0.100 0.000 2.823 211 T HA 0.653 5.003 4.350 0.000 0.000 0.279 211 T C -0.348 174.342 174.700 -0.017 0.000 0.998 211 T CA -0.255 61.875 62.100 0.050 0.000 0.994 211 T CB 1.041 69.936 68.868 0.045 0.000 0.960 211 T HN 0.263 nan 8.240 nan 0.000 0.448 212 I N 2.950 123.460 120.570 -0.100 0.000 2.436 212 I HA 0.485 4.655 4.170 0.000 0.000 0.289 212 I C -0.790 175.212 176.117 -0.192 0.000 1.010 212 I CA -0.746 60.387 61.300 -0.278 0.000 1.098 212 I CB 1.862 39.614 38.000 -0.413 0.000 1.266 212 I HN 0.486 nan 8.210 nan 0.000 0.434 213 D N 5.881 126.168 120.400 -0.187 0.000 2.602 213 D HA 0.210 4.850 4.640 0.000 0.000 0.245 213 D C -0.571 175.658 176.300 -0.118 0.000 1.325 213 D CA -0.037 53.889 54.000 -0.123 0.000 0.952 213 D CB 0.994 41.749 40.800 -0.075 0.000 1.317 213 D HN 0.476 nan 8.370 nan 0.000 0.577 214 D N 3.196 123.531 120.400 -0.108 0.000 2.746 214 D HA -0.127 4.513 4.640 0.000 0.000 0.236 214 D C 1.086 177.331 176.300 -0.091 0.000 1.129 214 D CA 1.840 55.792 54.000 -0.080 0.000 0.691 214 D CB -1.098 39.671 40.800 -0.052 0.000 1.077 214 D HN 0.952 nan 8.370 nan 0.000 0.432 215 G N -0.956 107.754 108.800 -0.149 0.000 2.189 215 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 215 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 215 G C 0.391 175.178 174.900 -0.188 0.000 0.975 215 G CA 0.432 45.434 45.100 -0.164 0.000 0.644 215 G HN 0.511 nan 8.290 nan 0.000 0.537 216 I N 1.081 121.543 120.570 -0.181 0.000 2.304 216 I HA 0.465 4.635 4.170 0.000 0.000 0.291 216 I C 0.183 176.214 176.117 -0.143 0.000 1.018 216 I CA -1.005 60.251 61.300 -0.074 0.000 1.260 216 I CB 0.265 38.252 38.000 -0.022 0.000 1.390 216 I HN -0.058 nan 8.210 nan 0.000 0.475 217 F N 4.546 124.504 119.950 0.014 0.000 2.394 217 F HA 0.357 4.884 4.527 0.000 0.000 0.340 217 F C 0.748 176.560 175.800 0.019 0.000 1.105 217 F CA -0.323 57.688 58.000 0.018 0.000 1.124 217 F CB 1.066 40.077 39.000 0.018 0.000 1.145 217 F HN 0.450 nan 8.300 nan 0.000 0.505 218 E N 2.313 122.633 120.200 0.199 0.000 2.246 218 E HA 0.477 4.827 4.350 0.000 0.000 0.266 218 E C -1.678 175.002 176.600 0.134 0.000 0.880 218 E CA -0.754 55.726 56.400 0.134 0.000 0.762 218 E CB 1.707 31.456 29.700 0.081 0.000 1.180 218 E HN 0.390 nan 8.360 nan 0.000 0.416 219 V N 5.743 125.723 119.914 0.110 0.000 2.508 219 V HA 0.104 4.224 4.120 0.000 0.000 0.281 219 V C 0.996 177.136 176.094 0.077 0.000 1.041 219 V CA -0.167 62.188 62.300 0.092 0.000 1.016 219 V CB 1.063 32.929 31.823 0.071 0.000 0.984 219 V HN 0.725 nan 8.190 nan 0.000 0.478 220 K N 2.913 123.358 120.400 0.076 0.000 2.287 220 K HA 0.485 4.805 4.320 0.000 0.000 0.199 220 K C 0.448 177.083 176.600 0.059 0.000 1.061 220 K CA 0.937 57.263 56.287 0.065 0.000 0.976 220 K CB 0.948 33.487 32.500 0.066 0.000 0.898 220 K HN 0.772 nan 8.250 nan 0.000 0.492 221 A N 0.987 123.844 122.820 0.061 0.000 2.589 221 A HA 0.534 4.854 4.320 0.000 0.000 0.296 221 A C -0.990 176.626 177.584 0.053 0.000 1.062 221 A CA -0.573 51.496 52.037 0.052 0.000 0.686 221 A CB 1.374 20.403 19.000 0.048 0.000 1.282 221 A HN 0.095 nan 8.150 nan 0.000 0.404 222 T N -1.093 113.489 114.554 0.047 0.000 2.886 222 T HA 0.830 5.180 4.350 0.000 0.000 0.292 222 T C -0.533 174.161 174.700 -0.009 0.000 1.012 222 T CA -0.044 62.084 62.100 0.045 0.000 0.982 222 T CB 1.709 70.646 68.868 0.115 0.000 1.018 222 T HN 2.130 nan 8.240 nan 0.000 0.451 223 A N 1.866 124.649 122.820 -0.062 0.000 2.375 223 A HA 0.854 5.174 4.320 0.000 0.000 0.291 223 A C 0.118 177.568 177.584 -0.222 0.000 1.160 223 A CA -0.678 51.277 52.037 -0.137 0.000 0.747 223 A CB 0.913 19.823 19.000 -0.149 0.000 1.170 223 A HN 1.382 nan 8.150 nan 0.000 0.458 224 G N 1.102 109.772 108.800 -0.217 0.000 2.416 224 G HA2 0.556 4.516 3.960 0.000 0.000 0.324 224 G HA3 0.556 4.516 3.960 0.000 0.000 0.324 224 G C -1.379 173.401 174.900 -0.200 0.000 1.194 224 G CA -0.221 44.737 45.100 -0.237 0.000 0.922 224 G HN 0.558 nan 8.290 nan 0.000 0.467 225 D N 1.370 121.680 120.400 -0.150 0.000 2.502 225 D HA 0.298 4.938 4.640 0.000 0.000 0.249 225 D C 1.493 177.813 176.300 0.033 0.000 1.092 225 D CA -0.291 53.679 54.000 -0.050 0.000 0.839 225 D CB 2.268 43.069 40.800 0.001 0.000 1.264 225 D HN 0.375 nan 8.370 nan 0.000 0.511 226 T N -0.542 114.019 114.554 0.011 0.000 2.735 226 T HA -0.017 4.333 4.350 0.000 0.000 0.256 226 T C 1.082 175.807 174.700 0.042 0.000 1.042 226 T CA 1.209 63.321 62.100 0.020 0.000 1.147 226 T CB -0.513 68.349 68.868 -0.010 0.000 0.865 226 T HN 0.498 nan 8.240 nan 0.000 0.421 227 H N 0.166 119.257 119.070 0.035 0.000 2.691 227 H HA 0.823 5.379 4.556 0.000 0.000 0.281 227 H C -0.909 174.453 175.328 0.055 0.000 1.121 227 H CA -1.082 54.985 56.048 0.032 0.000 1.254 227 H CB 0.277 30.037 29.762 -0.002 0.000 1.390 227 H HN 0.531 nan 8.280 nan 0.000 0.491 228 L N 3.908 125.177 121.223 0.077 0.000 2.639 228 L HA 0.655 4.995 4.340 0.000 0.000 0.264 228 L C 0.279 177.189 176.870 0.066 0.000 0.948 228 L CA 0.418 55.300 54.840 0.072 0.000 0.912 228 L CB 1.617 43.732 42.059 0.094 0.000 1.294 228 L HN 0.745 nan 8.230 nan 0.000 0.412 229 G N 2.048 110.909 108.800 0.102 0.000 2.683 229 G HA2 0.517 4.477 3.960 0.000 0.000 0.149 229 G HA3 0.517 4.477 3.960 0.000 0.000 0.149 229 G C 0.345 175.335 174.900 0.150 0.000 1.467 229 G CA 0.602 45.760 45.100 0.097 0.000 0.806 229 G HN 1.014 nan 8.290 nan 0.000 0.709 230 G N -0.884 108.018 108.800 0.170 0.000 2.920 230 G HA2 0.367 4.327 3.960 0.000 0.000 0.215 230 G HA3 0.367 4.327 3.960 0.000 0.000 0.215 230 G C 1.276 176.297 174.900 0.201 0.000 1.523 230 G CA 1.684 46.900 45.100 0.194 0.000 0.667 230 G HN 0.742 nan 8.290 nan 0.000 1.029 231 E N 1.815 122.081 120.200 0.110 0.000 2.187 231 E HA -0.229 4.121 4.350 0.000 0.000 0.199 231 E C 1.822 178.448 176.600 0.044 0.000 1.004 231 E CA 2.042 58.484 56.400 0.069 0.000 0.813 231 E CB -0.963 28.758 29.700 0.034 0.000 0.736 231 E HN 0.469 nan 8.360 nan 0.000 0.468 232 D N -0.525 119.880 120.400 0.008 0.000 2.106 232 D HA -0.127 4.513 4.640 0.000 0.000 0.191 232 D C 1.831 177.998 176.300 -0.222 0.000 0.997 232 D CA 1.556 55.458 54.000 -0.163 0.000 0.834 232 D CB -0.475 40.134 40.800 -0.319 0.000 0.956 232 D HN 0.583 nan 8.370 nan 0.000 0.448 233 F N 1.469 121.400 119.950 -0.032 0.000 2.206 233 F HA -0.070 4.457 4.527 0.000 0.000 0.298 233 F C 2.261 178.132 175.800 0.117 0.000 1.090 233 F CA 0.653 58.670 58.000 0.029 0.000 1.323 233 F CB -0.226 38.824 39.000 0.083 0.000 1.028 233 F HN -0.184 nan 8.300 nan 0.000 0.492 234 D N 0.061 120.616 120.400 0.258 0.000 2.123 234 D HA -0.175 4.465 4.640 0.000 0.000 0.196 234 D C 1.805 178.181 176.300 0.127 0.000 0.992 234 D CA 1.072 55.177 54.000 0.175 0.000 0.833 234 D CB -0.622 40.251 40.800 0.122 0.000 0.954 234 D HN 0.177 nan 8.370 nan 0.000 0.455 235 N N 0.730 119.474 118.700 0.074 0.000 2.223 235 N HA -0.090 4.650 4.740 0.000 0.000 0.185 235 N C 1.734 177.266 175.510 0.037 0.000 1.016 235 N CA 0.584 53.657 53.050 0.038 0.000 0.863 235 N CB 0.003 38.488 38.487 -0.003 0.000 0.983 235 N HN 0.331 nan 8.380 nan 0.000 0.429 236 R N 0.179 120.699 120.500 0.034 0.000 2.090 236 R HA 0.070 4.410 4.340 0.000 0.000 0.228 236 R C 2.225 178.563 176.300 0.063 0.000 1.110 236 R CA 0.516 56.630 56.100 0.023 0.000 0.973 236 R CB -0.519 29.770 30.300 -0.019 0.000 0.869 236 R HN 0.216 nan 8.270 nan 0.000 0.440 237 L N 0.737 122.035 121.223 0.126 0.000 2.017 237 L HA -0.177 4.163 4.340 0.000 0.000 0.208 237 L C 2.537 179.504 176.870 0.162 0.000 1.073 237 L CA 1.103 56.019 54.840 0.127 0.000 0.745 237 L CB -0.588 41.627 42.059 0.259 0.000 0.894 237 L HN -0.034 nan 8.230 nan 0.000 0.432 238 V N 0.203 120.228 119.914 0.185 0.000 2.231 238 V HA -0.327 3.793 4.120 0.000 0.000 0.248 238 V C 2.258 178.424 176.094 0.119 0.000 1.054 238 V CA 2.172 64.576 62.300 0.174 0.000 1.015 238 V CB -0.758 31.124 31.823 0.098 0.000 0.638 238 V HN 0.495 nan 8.190 nan 0.000 0.444 239 N N -0.387 118.354 118.700 0.068 0.000 2.149 239 N HA -0.215 4.525 4.740 0.000 0.000 0.188 239 N C 1.809 177.347 175.510 0.047 0.000 1.019 239 N CA 1.961 55.036 53.050 0.042 0.000 0.857 239 N CB -0.601 37.902 38.487 0.026 0.000 0.997 239 N HN 0.782 nan 8.380 nan 0.000 0.426 240 H N -0.365 118.653 119.070 -0.087 0.000 2.357 240 H HA 0.002 4.558 4.556 0.000 0.000 0.301 240 H C 1.495 176.751 175.328 -0.119 0.000 1.082 240 H CA 1.530 57.472 56.048 -0.177 0.000 1.342 240 H CB -0.268 29.285 29.762 -0.348 0.000 1.389 240 H HN 0.071 nan 8.280 nan 0.000 0.511 241 F N -0.401 119.569 119.950 0.033 0.000 2.187 241 F HA -0.039 4.488 4.527 0.000 0.000 0.295 241 F C 2.651 178.455 175.800 0.006 0.000 1.091 241 F CA 0.816 58.867 58.000 0.084 0.000 1.308 241 F CB -0.935 38.248 39.000 0.305 0.000 1.030 241 F HN 0.027 nan 8.300 nan 0.000 0.487 242 V N 0.226 120.208 119.914 0.113 0.000 2.277 242 V HA -0.352 3.768 4.120 0.000 0.000 0.253 242 V C 2.470 178.588 176.094 0.040 0.000 1.067 242 V CA 2.402 64.695 62.300 -0.012 0.000 1.047 242 V CB -0.574 31.227 31.823 -0.037 0.000 0.649 242 V HN 0.231 nan 8.190 nan 0.000 0.447 243 E N -0.008 120.212 120.200 0.033 0.000 2.072 243 E HA -0.216 4.134 4.350 0.000 0.000 0.191 243 E C 2.244 178.880 176.600 0.061 0.000 0.985 243 E CA 1.632 58.050 56.400 0.030 0.000 0.801 243 E CB -0.289 29.417 29.700 0.010 0.000 0.750 243 E HN 0.684 nan 8.360 nan 0.000 0.452 244 E N -1.046 119.203 120.200 0.082 0.000 2.077 244 E HA -0.208 4.142 4.350 0.000 0.000 0.193 244 E C 1.836 178.606 176.600 0.284 0.000 0.989 244 E CA 1.015 57.525 56.400 0.184 0.000 0.800 244 E CB -0.303 29.571 29.700 0.289 0.000 0.746 244 E HN 0.344 nan 8.360 nan 0.000 0.452 245 F N 1.295 121.286 119.950 0.067 0.000 2.216 245 F HA -0.189 4.338 4.527 0.000 0.000 0.300 245 F C 2.399 178.230 175.800 0.052 0.000 1.085 245 F CA 2.391 60.368 58.000 -0.039 0.000 1.326 245 F CB -0.371 38.338 39.000 -0.484 0.000 1.027 245 F HN 0.018 nan 8.300 nan 0.000 0.497 246 K N 0.590 121.039 120.400 0.082 0.000 2.031 246 K HA -0.006 4.314 4.320 0.000 0.000 0.205 246 K C 2.277 178.867 176.600 -0.017 0.000 1.049 246 K CA 1.736 58.029 56.287 0.010 0.000 0.939 246 K CB -1.659 30.862 32.500 0.034 0.000 0.717 246 K HN 0.397 nan 8.250 nan 0.000 0.438 247 R N 0.613 121.120 120.500 0.011 0.000 2.073 247 R HA -0.051 4.289 4.340 0.000 0.000 0.234 247 R C 2.862 179.137 176.300 -0.042 0.000 1.134 247 R CA 2.712 58.810 56.100 -0.002 0.000 0.952 247 R CB -1.678 28.635 30.300 0.023 0.000 0.850 247 R HN 0.752 nan 8.270 nan 0.000 0.433 248 K N 0.119 120.491 120.400 -0.047 0.000 2.025 248 K HA -0.114 4.206 4.320 0.000 0.000 0.207 248 K C 2.070 178.436 176.600 -0.390 0.000 1.049 248 K CA 1.869 58.048 56.287 -0.180 0.000 0.933 248 K CB -0.541 31.894 32.500 -0.108 0.000 0.714 248 K HN 0.865 nan 8.250 nan 0.000 0.438 249 H N -1.813 117.103 119.070 -0.256 0.000 2.755 249 H HA 0.317 4.873 4.556 0.000 0.000 0.273 249 H C 1.238 176.439 175.328 -0.212 0.000 1.055 249 H CA 0.711 56.577 56.048 -0.303 0.000 1.191 249 H CB 1.120 30.517 29.762 -0.609 0.000 1.536 249 H HN 0.569 nan 8.280 nan 0.000 0.529 250 K N -0.503 119.851 120.400 -0.076 0.000 3.160 250 K HA -0.194 4.126 4.320 0.000 0.000 0.280 250 K C 0.321 176.915 176.600 -0.010 0.000 1.154 250 K CA 1.545 57.811 56.287 -0.034 0.000 0.822 250 K CB -3.023 29.465 32.500 -0.020 0.000 1.239 250 K HN 0.771 nan 8.250 nan 0.000 0.489 251 K N -0.294 120.086 120.400 -0.034 0.000 2.378 251 K HA 0.735 5.055 4.320 0.000 0.000 0.252 251 K C -0.236 176.412 176.600 0.080 0.000 0.931 251 K CA 0.340 56.659 56.287 0.054 0.000 0.794 251 K CB 0.920 33.507 32.500 0.143 0.000 1.181 251 K HN 1.388 nan 8.250 nan 0.000 0.425 252 D N 0.450 120.880 120.400 0.050 0.000 2.359 252 D HA 0.527 5.167 4.640 0.000 0.000 0.230 252 D C 0.922 177.080 176.300 -0.236 0.000 1.118 252 D CA 0.111 54.096 54.000 -0.026 0.000 0.844 252 D CB 0.728 41.514 40.800 -0.023 0.000 1.059 252 D HN 1.236 nan 8.370 nan 0.000 0.493 253 I N 0.880 121.234 120.570 -0.359 0.000 3.578 253 I HA 0.286 4.456 4.170 0.000 0.000 0.295 253 I C 1.861 177.619 176.117 -0.599 0.000 1.280 253 I CA 0.767 61.522 61.300 -0.910 0.000 1.347 253 I CB -1.439 35.962 38.000 -0.999 0.000 1.051 253 I HN 0.621 nan 8.210 nan 0.000 0.460 254 S N -0.073 115.438 115.700 -0.314 0.000 2.580 254 S HA 0.415 4.885 4.470 0.000 0.000 0.266 254 S C 1.152 175.669 174.600 -0.139 0.000 1.354 254 S CA 1.017 59.108 58.200 -0.182 0.000 1.008 254 S CB 0.694 63.831 63.200 -0.104 0.000 0.898 254 S HN 2.308 nan 8.310 nan 0.000 0.555 255 Q N -2.522 117.235 119.800 -0.072 0.000 2.481 255 Q HA -0.203 4.137 4.340 0.000 0.000 0.258 255 Q C 0.157 176.161 176.000 0.006 0.000 0.961 255 Q CA 1.987 57.776 55.803 -0.024 0.000 1.121 255 Q CB -2.949 25.785 28.738 -0.006 0.000 1.503 255 Q HN 2.293 nan 8.270 nan 0.000 0.544 256 N N -0.906 117.785 118.700 -0.014 0.000 2.696 256 N HA 0.746 5.486 4.740 0.000 0.000 0.246 256 N C 1.169 176.690 175.510 0.018 0.000 1.057 256 N CA 0.925 54.008 53.050 0.055 0.000 0.867 256 N CB 0.579 39.173 38.487 0.179 0.000 1.141 256 N HN 1.388 nan 8.380 nan 0.000 0.517 257 K N 0.143 120.555 120.400 0.020 0.000 2.077 257 K HA -0.228 4.092 4.320 0.000 0.000 0.213 257 K C 2.613 179.217 176.600 0.006 0.000 1.051 257 K CA 2.702 58.995 56.287 0.008 0.000 0.929 257 K CB -1.350 31.158 32.500 0.013 0.000 0.715 257 K HN 0.974 nan 8.250 nan 0.000 0.451 258 R N 0.079 120.591 120.500 0.020 0.000 2.092 258 R HA 0.381 4.721 4.340 0.000 0.000 0.231 258 R C 2.826 179.130 176.300 0.007 0.000 1.119 258 R CA 1.913 58.023 56.100 0.016 0.000 0.970 258 R CB -1.409 28.905 30.300 0.023 0.000 0.864 258 R HN 0.922 nan 8.270 nan 0.000 0.440 259 A N 0.647 123.476 122.820 0.014 0.000 1.969 259 A HA 0.287 4.607 4.320 0.000 0.000 0.218 259 A C 2.721 180.253 177.584 -0.087 0.000 1.169 259 A CA 1.770 53.791 52.037 -0.028 0.000 0.635 259 A CB -0.661 18.336 19.000 -0.005 0.000 0.810 259 A HN 0.961 nan 8.150 nan 0.000 0.445 260 V N -0.910 118.959 119.914 -0.075 0.000 2.719 260 V HA 0.007 4.127 4.120 0.000 0.000 0.252 260 V C 2.729 178.806 176.094 -0.029 0.000 1.065 260 V CA 2.636 64.896 62.300 -0.066 0.000 1.086 260 V CB -1.448 30.341 31.823 -0.057 0.000 0.700 260 V HN 0.599 nan 8.190 nan 0.000 0.467 261 R N 0.077 120.566 120.500 -0.019 0.000 2.073 261 R HA -0.100 4.240 4.340 0.000 0.000 0.234 261 R C 2.568 178.862 176.300 -0.009 0.000 1.134 261 R CA 2.733 58.829 56.100 -0.007 0.000 0.952 261 R CB -1.510 28.789 30.300 -0.002 0.000 0.850 261 R HN 0.794 nan 8.270 nan 0.000 0.433 262 R N 0.750 121.240 120.500 -0.017 0.000 2.096 262 R HA 0.236 4.576 4.340 0.000 0.000 0.235 262 R C 2.445 178.733 176.300 -0.021 0.000 1.127 262 R CA 1.475 57.563 56.100 -0.019 0.000 0.968 262 R CB -1.174 29.113 30.300 -0.022 0.000 0.861 262 R HN 0.560 nan 8.270 nan 0.000 0.440 263 L N -0.151 121.056 121.223 -0.027 0.000 2.027 263 L HA -0.149 4.191 4.340 0.000 0.000 0.206 263 L C 3.327 180.219 176.870 0.036 0.000 1.074 263 L CA 1.868 56.707 54.840 -0.002 0.000 0.745 263 L CB -0.602 41.447 42.059 -0.018 0.000 0.898 263 L HN 0.535 nan 8.230 nan 0.000 0.433 264 R N -0.430 120.089 120.500 0.032 0.000 2.091 264 R HA -0.190 4.150 4.340 0.000 0.000 0.238 264 R C 1.962 178.283 176.300 0.034 0.000 1.136 264 R CA 2.228 58.356 56.100 0.047 0.000 0.959 264 R CB -2.262 28.058 30.300 0.034 0.000 0.856 264 R HN 0.532 nan 8.270 nan 0.000 0.437 265 T N 0.540 115.102 114.554 0.013 0.000 2.684 265 T HA -0.085 4.265 4.350 0.000 0.000 0.267 265 T C 2.396 177.091 174.700 -0.008 0.000 1.036 265 T CA 1.810 63.909 62.100 -0.000 0.000 1.148 265 T CB -0.586 68.276 68.868 -0.010 0.000 0.863 265 T HN 0.697 nan 8.240 nan 0.000 0.436 266 A N 0.408 123.219 122.820 -0.015 0.000 1.969 266 A HA -0.090 4.230 4.320 0.000 0.000 0.218 266 A C 2.687 180.264 177.584 -0.012 0.000 1.169 266 A CA 1.353 53.367 52.037 -0.038 0.000 0.635 266 A CB -1.241 17.716 19.000 -0.071 0.000 0.810 266 A HN 0.643 nan 8.150 nan 0.000 0.445 267 C N -1.193 118.135 119.300 0.047 0.000 2.440 267 C HA -0.023 4.437 4.460 0.000 0.000 0.278 267 C C 2.604 177.621 174.990 0.046 0.000 1.295 267 C CA 1.111 60.195 59.018 0.111 0.000 1.738 267 C CB -1.047 26.808 27.740 0.192 0.000 1.987 267 C HN 0.778 nan 8.230 nan 0.000 0.492 268 E N 1.020 121.237 120.200 0.028 0.000 2.077 268 E HA -0.244 4.106 4.350 0.000 0.000 0.193 268 E C 2.333 178.915 176.600 -0.029 0.000 0.989 268 E CA 1.387 57.791 56.400 0.006 0.000 0.800 268 E CB -0.030 29.676 29.700 0.011 0.000 0.746 268 E HN 0.721 nan 8.360 nan 0.000 0.452 269 R N -0.011 120.469 120.500 -0.033 0.000 2.119 269 R HA 0.128 4.468 4.340 0.000 0.000 0.222 269 R C 2.130 178.388 176.300 -0.069 0.000 1.088 269 R CA 1.134 57.204 56.100 -0.050 0.000 0.984 269 R CB -0.332 29.939 30.300 -0.047 0.000 0.884 269 R HN 0.094 nan 8.270 nan 0.000 0.447 270 A N 1.360 124.140 122.820 -0.066 0.000 1.902 270 A HA -0.120 4.200 4.320 0.000 0.000 0.217 270 A C 2.532 180.021 177.584 -0.159 0.000 1.181 270 A CA 2.309 54.297 52.037 -0.081 0.000 0.623 270 A CB -0.985 17.998 19.000 -0.027 0.000 0.818 270 A HN 0.542 nan 8.150 nan 0.000 0.443 271 K N -0.850 119.424 120.400 -0.209 0.000 2.097 271 K HA -0.118 4.202 4.320 0.000 0.000 0.206 271 K C 2.439 178.881 176.600 -0.264 0.000 1.049 271 K CA 2.420 58.466 56.287 -0.401 0.000 0.933 271 K CB -1.491 30.814 32.500 -0.325 0.000 0.717 271 K HN 0.753 nan 8.250 nan 0.000 0.442 272 R N 0.575 120.988 120.500 -0.144 0.000 2.075 272 R HA -0.068 4.272 4.340 0.000 0.000 0.232 272 R C 2.758 179.007 176.300 -0.086 0.000 1.126 272 R CA 2.236 58.279 56.100 -0.095 0.000 0.963 272 R CB -1.809 28.452 30.300 -0.065 0.000 0.858 272 R HN 0.608 nan 8.270 nan 0.000 0.435 273 T N 1.647 116.147 114.554 -0.089 0.000 2.699 273 T HA -0.081 4.269 4.350 0.000 0.000 0.268 273 T C 1.944 176.602 174.700 -0.069 0.000 1.036 273 T CA 1.504 63.562 62.100 -0.070 0.000 1.147 273 T CB -0.298 68.531 68.868 -0.065 0.000 0.862 273 T HN 0.357 nan 8.240 nan 0.000 0.446 274 L N 0.926 122.085 121.223 -0.108 0.000 2.456 274 L HA -0.017 4.323 4.340 0.000 0.000 0.224 274 L C 2.551 179.401 176.870 -0.032 0.000 1.148 274 L CA 0.462 55.252 54.840 -0.082 0.000 0.825 274 L CB -0.433 41.523 42.059 -0.172 0.000 0.937 274 L HN 0.222 nan 8.230 nan 0.000 0.450 275 S N -0.634 115.042 115.700 -0.041 0.000 2.428 275 S HA -0.081 4.389 4.470 0.000 0.000 0.230 275 S C 1.871 176.463 174.600 -0.013 0.000 1.014 275 S CA 1.386 59.578 58.200 -0.014 0.000 0.957 275 S CB 0.097 63.286 63.200 -0.018 0.000 0.784 275 S HN 0.612 nan 8.310 nan 0.000 0.499 276 S N -0.773 114.915 115.700 -0.020 0.000 2.632 276 S HA 0.356 4.826 4.470 0.000 0.000 0.237 276 S C 0.350 174.942 174.600 -0.014 0.000 1.037 276 S CA -0.575 57.615 58.200 -0.016 0.000 1.009 276 S CB 0.633 63.823 63.200 -0.018 0.000 0.974 276 S HN 0.132 nan 8.310 nan 0.000 0.544 277 S N 1.792 117.483 115.700 -0.014 0.000 2.566 277 S HA 0.492 4.962 4.470 0.000 0.000 0.298 277 S C 0.802 175.402 174.600 0.001 0.000 1.083 277 S CA -0.384 57.811 58.200 -0.009 0.000 0.978 277 S CB 1.748 64.941 63.200 -0.013 0.000 1.073 277 S HN 0.447 nan 8.310 nan 0.000 0.491 278 T N -0.876 113.682 114.554 0.007 0.000 3.148 278 T HA 0.177 4.527 4.350 0.000 0.000 0.253 278 T C -0.046 174.672 174.700 0.030 0.000 1.134 278 T CA 0.327 62.438 62.100 0.019 0.000 1.051 278 T CB -0.211 68.666 68.868 0.016 0.000 0.959 278 T HN 0.489 nan 8.240 nan 0.000 0.525 279 Q N 0.187 119.999 119.800 0.021 0.000 2.418 279 Q HA 0.812 5.152 4.340 0.000 0.000 0.282 279 Q C -1.365 174.640 176.000 0.009 0.000 1.044 279 Q CA -0.851 54.968 55.803 0.028 0.000 0.813 279 Q CB 2.059 30.813 28.738 0.025 0.000 1.428 279 Q HN 0.296 nan 8.270 nan 0.000 0.402 280 A N 0.540 123.368 122.820 0.013 0.000 2.449 280 A HA 0.847 5.167 4.320 0.000 0.000 0.302 280 A C -0.888 176.683 177.584 -0.022 0.000 1.048 280 A CA -0.696 51.332 52.037 -0.015 0.000 0.708 280 A CB 1.684 20.665 19.000 -0.032 0.000 1.274 280 A HN 0.514 nan 8.150 nan 0.000 0.410 281 S N 1.050 116.715 115.700 -0.058 0.000 2.585 281 S HA 0.655 5.125 4.470 0.000 0.000 0.277 281 S C -0.451 174.046 174.600 -0.172 0.000 1.241 281 S CA -0.414 57.724 58.200 -0.104 0.000 1.041 281 S CB 0.528 63.669 63.200 -0.098 0.000 0.987 281 S HN 0.511 nan 8.310 nan 0.000 0.512 282 L N 2.821 123.880 121.223 -0.274 0.000 2.349 282 L HA 0.525 4.865 4.340 0.000 0.000 0.278 282 L C -0.452 176.143 176.870 -0.459 0.000 0.996 282 L CA -0.302 54.319 54.840 -0.364 0.000 0.825 282 L CB 1.596 43.336 42.059 -0.532 0.000 1.243 282 L HN 0.660 nan 8.230 nan 0.000 0.412 283 E N 4.790 124.709 120.200 -0.468 0.000 2.279 283 E HA 0.499 4.849 4.350 0.000 0.000 0.252 283 E C -1.139 175.178 176.600 -0.471 0.000 0.894 283 E CA -0.271 55.657 56.400 -0.787 0.000 0.785 283 E CB 2.417 31.526 29.700 -0.985 0.000 1.237 283 E HN 0.435 nan 8.360 nan 0.000 0.418 284 I N 2.656 123.047 120.570 -0.298 0.000 2.382 284 I HA 0.227 4.397 4.170 0.000 0.000 0.286 284 I C -0.744 175.428 176.117 0.092 0.000 1.002 284 I CA -0.935 60.328 61.300 -0.061 0.000 1.135 284 I CB 1.365 39.376 38.000 0.017 0.000 1.288 284 I HN 0.329 nan 8.210 nan 0.000 0.448 285 D N 5.704 126.163 120.400 0.098 0.000 2.351 285 D HA 0.408 5.048 4.640 0.000 0.000 0.251 285 D C 0.742 177.107 176.300 0.108 0.000 1.137 285 D CA 0.473 54.574 54.000 0.168 0.000 0.879 285 D CB 0.823 41.703 40.800 0.133 0.000 1.181 285 D HN 0.846 nan 8.370 nan 0.000 0.448 286 S N 0.086 115.858 115.700 0.120 0.000 3.310 286 S HA -0.099 4.371 4.470 0.000 0.000 0.381 286 S C 1.423 176.059 174.600 0.059 0.000 0.908 286 S CA 0.621 58.869 58.200 0.080 0.000 1.333 286 S CB -1.909 61.318 63.200 0.046 0.000 0.931 286 S HN 0.744 nan 8.310 nan 0.000 0.570 287 L N 0.246 121.503 121.223 0.056 0.000 2.017 287 L HA 0.393 4.733 4.340 0.000 0.000 0.208 287 L C 2.266 179.155 176.870 0.031 0.000 1.073 287 L CA 3.097 57.920 54.840 -0.028 0.000 0.745 287 L CB -1.245 40.691 42.059 -0.205 0.000 0.894 287 L HN 1.316 nan 8.230 nan 0.000 0.432 288 F N -0.000 119.863 119.950 -0.145 0.000 2.362 288 F HA 0.320 4.847 4.527 0.000 0.000 0.264 288 F C 0.329 176.111 175.800 -0.029 0.000 0.905 288 F CA 0.464 58.395 58.000 -0.115 0.000 1.142 288 F CB 0.436 39.342 39.000 -0.157 0.000 1.250 288 F HN 0.395 nan 8.300 nan 0.000 0.771 289 E N -0.400 119.704 120.200 -0.159 0.000 3.191 289 E HA 0.468 4.818 4.350 0.000 0.000 0.303 289 E C 0.329 176.884 176.600 -0.075 0.000 1.197 289 E CA -0.043 56.211 56.400 -0.244 0.000 0.901 289 E CB 0.484 29.906 29.700 -0.464 0.000 1.446 289 E HN 0.516 nan 8.360 nan 0.000 0.385 290 G N 1.420 110.210 108.800 -0.016 0.000 2.148 290 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 290 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 290 G C -0.032 174.898 174.900 0.050 0.000 0.981 290 G CA 0.407 45.515 45.100 0.013 0.000 0.670 290 G HN 0.429 nan 8.290 nan 0.000 0.528 291 I N 1.016 121.640 120.570 0.090 0.000 2.355 291 I HA 0.444 4.614 4.170 0.000 0.000 0.288 291 I C -0.338 175.889 176.117 0.182 0.000 0.999 291 I CA -1.276 60.094 61.300 0.118 0.000 1.163 291 I CB 1.448 39.509 38.000 0.102 0.000 1.316 291 I HN -0.150 nan 8.210 nan 0.000 0.454 292 D N 4.607 125.122 120.400 0.192 0.000 2.362 292 D HA 0.185 4.825 4.640 0.000 0.000 0.242 292 D C -0.872 175.715 176.300 0.479 0.000 1.132 292 D CA 0.281 54.466 54.000 0.309 0.000 0.907 292 D CB 1.185 42.133 40.800 0.247 0.000 1.195 292 D HN 0.322 nan 8.370 nan 0.000 0.429 293 F N 2.357 122.500 119.950 0.322 0.000 2.646 293 F HA 0.228 4.755 4.527 0.000 0.000 0.364 293 F C -1.591 174.359 175.800 0.249 0.000 1.137 293 F CA -0.895 57.272 58.000 0.278 0.000 1.085 293 F CB 0.223 39.289 39.000 0.110 0.000 1.331 293 F HN 0.089 nan 8.300 nan 0.000 0.472 294 Y N 3.456 123.644 120.300 -0.188 0.000 2.356 294 Y HA 0.576 5.126 4.550 0.000 0.000 0.334 294 Y C 0.573 176.243 175.900 -0.384 0.000 0.958 294 Y CA -0.641 57.309 58.100 -0.249 0.000 1.196 294 Y CB 1.615 40.022 38.460 -0.088 0.000 1.137 294 Y HN 0.532 nan 8.280 nan 0.000 0.485 295 T N 1.297 115.598 114.554 -0.422 0.000 2.647 295 T HA 0.814 5.164 4.350 0.000 0.000 0.295 295 T C -1.051 173.520 174.700 -0.214 0.000 1.126 295 T CA -0.440 61.446 62.100 -0.357 0.000 1.040 295 T CB 1.179 69.684 68.868 -0.604 0.000 1.472 295 T HN 0.560 nan 8.240 nan 0.000 0.500 296 S N 0.214 115.881 115.700 -0.056 0.000 2.596 296 S HA 0.812 5.282 4.470 0.000 0.000 0.270 296 S C -1.577 173.156 174.600 0.221 0.000 1.155 296 S CA -0.801 57.422 58.200 0.038 0.000 0.827 296 S CB 1.410 64.627 63.200 0.029 0.000 1.130 296 S HN 0.914 nan 8.310 nan 0.000 0.467 297 I N 1.718 122.421 120.570 0.223 0.000 2.722 297 I HA 0.568 4.738 4.170 0.000 0.000 0.295 297 I C -0.257 175.952 176.117 0.154 0.000 1.161 297 I CA -0.396 61.062 61.300 0.262 0.000 1.032 297 I CB 2.405 40.645 38.000 0.401 0.000 1.244 297 I HN 1.084 nan 8.210 nan 0.000 0.421 298 T N 2.501 117.135 114.554 0.133 0.000 2.899 298 T HA 0.309 4.659 4.350 0.000 0.000 0.284 298 T C 1.063 175.846 174.700 0.139 0.000 1.004 298 T CA -0.396 61.767 62.100 0.104 0.000 1.043 298 T CB 1.575 70.490 68.868 0.079 0.000 1.013 298 T HN 0.808 nan 8.240 nan 0.000 0.518 299 R N 1.272 121.845 120.500 0.122 0.000 2.096 299 R HA -0.117 4.223 4.340 0.000 0.000 0.240 299 R C 2.505 178.903 176.300 0.163 0.000 1.139 299 R CA 1.937 58.144 56.100 0.178 0.000 0.952 299 R CB -1.151 29.212 30.300 0.105 0.000 0.854 299 R HN 0.837 nan 8.270 nan 0.000 0.436 300 A N 0.648 123.516 122.820 0.080 0.000 1.908 300 A HA -0.218 4.102 4.320 0.000 0.000 0.218 300 A C 2.204 179.808 177.584 0.033 0.000 1.181 300 A CA 1.785 53.842 52.037 0.034 0.000 0.627 300 A CB -0.596 18.414 19.000 0.018 0.000 0.818 300 A HN 0.377 nan 8.150 nan 0.000 0.445 301 R N -0.896 119.639 120.500 0.058 0.000 2.073 301 R HA -0.116 4.224 4.340 0.000 0.000 0.234 301 R C 1.815 178.129 176.300 0.023 0.000 1.134 301 R CA 1.955 58.066 56.100 0.019 0.000 0.952 301 R CB -0.986 29.326 30.300 0.020 0.000 0.850 301 R HN 0.519 nan 8.270 nan 0.000 0.433 302 F N 1.631 121.569 119.950 -0.018 0.000 2.095 302 F HA -0.167 4.360 4.527 0.000 0.000 0.298 302 F C 1.571 177.457 175.800 0.144 0.000 1.104 302 F CA 2.124 60.146 58.000 0.036 0.000 1.232 302 F CB -0.379 38.673 39.000 0.087 0.000 0.987 302 F HN 0.163 nan 8.300 nan 0.000 0.475 303 E N -0.277 119.780 120.200 -0.239 0.000 2.110 303 E HA -0.260 4.090 4.350 0.000 0.000 0.193 303 E C 2.035 178.584 176.600 -0.085 0.000 0.988 303 E CA 1.343 57.598 56.400 -0.241 0.000 0.804 303 E CB -0.299 29.257 29.700 -0.239 0.000 0.745 303 E HN 0.450 nan 8.360 nan 0.000 0.458 304 E N 1.278 121.433 120.200 -0.076 0.000 2.072 304 E HA -0.137 4.213 4.350 0.000 0.000 0.191 304 E C 1.914 178.474 176.600 -0.067 0.000 0.985 304 E CA 0.859 57.228 56.400 -0.052 0.000 0.801 304 E CB -0.223 29.451 29.700 -0.044 0.000 0.750 304 E HN 0.200 nan 8.360 nan 0.000 0.452 305 L N -0.548 120.611 121.223 -0.106 0.000 2.127 305 L HA -0.167 4.173 4.340 0.000 0.000 0.211 305 L C 1.390 178.191 176.870 -0.115 0.000 1.089 305 L CA 0.961 55.729 54.840 -0.120 0.000 0.757 305 L CB -0.029 41.938 42.059 -0.154 0.000 0.899 305 L HN 0.287 nan 8.230 nan 0.000 0.434 306 C N -1.084 118.139 119.300 -0.129 0.000 2.563 306 C HA 0.127 4.587 4.460 0.000 0.000 0.307 306 C C 2.446 177.428 174.990 -0.014 0.000 1.371 306 C CA -0.061 58.857 59.018 -0.168 0.000 1.772 306 C CB -1.368 26.217 27.740 -0.258 0.000 2.283 306 C HN 0.562 nan 8.230 nan 0.000 0.570 307 S N 2.158 117.876 115.700 0.031 0.000 2.382 307 S HA -0.203 4.267 4.470 0.000 0.000 0.228 307 S C 1.554 176.195 174.600 0.068 0.000 1.027 307 S CA 2.008 60.267 58.200 0.098 0.000 0.991 307 S CB -0.330 62.890 63.200 0.033 0.000 0.823 307 S HN 0.780 nan 8.310 nan 0.000 0.469 308 D N 2.092 122.482 120.400 -0.018 0.000 2.149 308 D HA -0.065 4.575 4.640 0.000 0.000 0.201 308 D C 2.112 178.368 176.300 -0.073 0.000 0.972 308 D CA 0.689 54.666 54.000 -0.037 0.000 0.835 308 D CB -0.640 40.124 40.800 -0.061 0.000 0.966 308 D HN 0.446 nan 8.370 nan 0.000 0.476 309 L N -0.699 120.404 121.223 -0.200 0.000 2.046 309 L HA -0.132 4.208 4.340 0.000 0.000 0.208 309 L C 2.596 179.391 176.870 -0.125 0.000 1.077 309 L CA 0.980 55.606 54.840 -0.357 0.000 0.747 309 L CB -0.418 41.056 42.059 -0.975 0.000 0.896 309 L HN -0.114 nan 8.230 nan 0.000 0.432 310 F N -0.237 119.773 119.950 0.100 0.000 2.163 310 F HA -0.110 4.417 4.527 0.000 0.000 0.297 310 F C 2.748 178.594 175.800 0.077 0.000 1.094 310 F CA 1.052 59.139 58.000 0.144 0.000 1.290 310 F CB -0.496 38.551 39.000 0.080 0.000 1.017 310 F HN -0.121 nan 8.300 nan 0.000 0.483 311 R N 0.134 120.760 120.500 0.211 0.000 2.105 311 R HA -0.173 4.167 4.340 0.000 0.000 0.239 311 R C 2.369 178.725 176.300 0.094 0.000 1.135 311 R CA 1.643 57.811 56.100 0.112 0.000 0.967 311 R CB -0.599 29.738 30.300 0.061 0.000 0.861 311 R HN 0.352 nan 8.270 nan 0.000 0.442 312 S N -0.217 115.538 115.700 0.093 0.000 2.537 312 S HA -0.100 4.370 4.470 0.000 0.000 0.240 312 S C 1.729 176.452 174.600 0.204 0.000 0.981 312 S CA 1.415 59.673 58.200 0.096 0.000 0.948 312 S CB -0.332 62.899 63.200 0.051 0.000 0.759 312 S HN 0.470 nan 8.310 nan 0.000 0.531 313 T N -0.250 114.469 114.554 0.275 0.000 3.055 313 T HA 0.228 4.578 4.350 0.000 0.000 0.265 313 T C 1.497 176.470 174.700 0.455 0.000 1.111 313 T CA 0.338 62.736 62.100 0.497 0.000 1.118 313 T CB -0.529 68.640 68.868 0.501 0.000 0.909 313 T HN 0.448 nan 8.240 nan 0.000 0.501 314 L N 0.240 121.560 121.223 0.163 0.000 2.591 314 L HA 0.237 4.577 4.340 0.000 0.000 0.228 314 L C 2.559 179.377 176.870 -0.087 0.000 1.133 314 L CA 0.396 55.191 54.840 -0.074 0.000 0.880 314 L CB -0.352 41.509 42.059 -0.331 0.000 1.033 314 L HN 0.316 nan 8.230 nan 0.000 0.450 315 E N 0.798 121.005 120.200 0.011 0.000 2.028 315 E HA -0.168 4.182 4.350 0.000 0.000 0.191 315 E C -0.666 175.897 176.600 -0.061 0.000 0.988 315 E CA 1.120 57.507 56.400 -0.022 0.000 0.799 315 E CB -0.635 29.068 29.700 0.006 0.000 0.755 315 E HN 0.407 nan 8.360 nan 0.000 0.447 316 P HA -0.057 nan 4.420 nan 0.000 0.229 316 P C 1.227 178.462 177.300 -0.109 0.000 1.160 316 P CA 0.619 63.594 63.100 -0.208 0.000 0.777 316 P CB 0.192 31.567 31.700 -0.542 0.000 0.814 317 V N 0.439 120.340 119.914 -0.021 0.000 2.323 317 V HA -0.198 3.922 4.120 0.000 0.000 0.244 317 V C 2.333 178.459 176.094 0.054 0.000 1.041 317 V CA 1.754 64.101 62.300 0.078 0.000 1.025 317 V CB -0.938 30.957 31.823 0.120 0.000 0.656 317 V HN 0.160 nan 8.190 nan 0.000 0.451 318 E N 0.287 120.468 120.200 -0.031 0.000 2.150 318 E HA -0.195 4.155 4.350 0.000 0.000 0.193 318 E C 2.450 179.069 176.600 0.032 0.000 0.985 318 E CA 1.533 57.944 56.400 0.018 0.000 0.814 318 E CB -0.174 29.515 29.700 -0.017 0.000 0.752 318 E HN 0.689 nan 8.360 nan 0.000 0.466 319 K N 1.262 121.661 120.400 -0.001 0.000 2.001 319 K HA 0.035 4.355 4.320 0.000 0.000 0.208 319 K C 2.227 178.835 176.600 0.012 0.000 1.048 319 K CA 1.272 57.556 56.287 -0.005 0.000 0.932 319 K CB -1.196 31.282 32.500 -0.036 0.000 0.715 319 K HN 0.176 nan 8.250 nan 0.000 0.437 320 A N 1.025 123.853 122.820 0.013 0.000 1.927 320 A HA -0.110 4.210 4.320 0.000 0.000 0.220 320 A C 2.465 180.089 177.584 0.068 0.000 1.185 320 A CA 1.828 53.886 52.037 0.036 0.000 0.639 320 A CB -0.542 18.486 19.000 0.046 0.000 0.820 320 A HN 0.466 nan 8.150 nan 0.000 0.451 321 L N -1.651 119.631 121.223 0.098 0.000 2.275 321 L HA -0.120 4.220 4.340 0.000 0.000 0.215 321 L C 2.799 179.714 176.870 0.076 0.000 1.119 321 L CA 0.960 55.867 54.840 0.112 0.000 0.790 321 L CB -0.319 41.839 42.059 0.165 0.000 0.919 321 L HN 0.362 nan 8.230 nan 0.000 0.443 322 R N -0.333 120.201 120.500 0.057 0.000 2.062 322 R HA -0.098 4.242 4.340 0.000 0.000 0.226 322 R C 1.833 178.153 176.300 0.034 0.000 1.125 322 R CA 1.161 57.285 56.100 0.040 0.000 0.966 322 R CB -0.175 30.142 30.300 0.029 0.000 0.861 322 R HN 0.230 nan 8.270 nan 0.000 0.433 323 D N 0.643 121.062 120.400 0.031 0.000 2.149 323 D HA -0.140 4.500 4.640 0.000 0.000 0.198 323 D C 1.437 177.759 176.300 0.036 0.000 0.990 323 D CA 1.516 55.533 54.000 0.029 0.000 0.839 323 D CB -0.062 40.753 40.800 0.025 0.000 0.948 323 D HN 0.264 nan 8.370 nan 0.000 0.460 324 A N -0.294 122.553 122.820 0.046 0.000 2.218 324 A HA 0.325 4.645 4.320 0.000 0.000 0.209 324 A C 1.283 178.895 177.584 0.046 0.000 1.168 324 A CA 1.239 53.306 52.037 0.050 0.000 0.804 324 A CB -0.578 18.458 19.000 0.061 0.000 0.834 324 A HN 0.211 nan 8.150 nan 0.000 0.482 325 K N -0.697 119.728 120.400 0.042 0.000 3.148 325 K HA -0.130 4.190 4.320 0.000 0.000 0.267 325 K C -0.256 176.368 176.600 0.040 0.000 0.996 325 K CA 1.682 57.992 56.287 0.037 0.000 0.737 325 K CB -3.000 29.519 32.500 0.030 0.000 1.308 325 K HN 0.686 nan 8.250 nan 0.000 0.470 326 L N 0.027 121.280 121.223 0.050 0.000 2.341 326 L HA 0.594 4.934 4.340 0.000 0.000 0.267 326 L C 0.387 177.291 176.870 0.057 0.000 1.009 326 L CA -1.261 53.610 54.840 0.051 0.000 0.819 326 L CB 2.085 44.179 42.059 0.059 0.000 1.323 326 L HN 0.484 nan 8.230 nan 0.000 0.425 327 D N 0.989 121.413 120.400 0.040 0.000 2.283 327 D HA 0.090 4.730 4.640 0.000 0.000 0.248 327 D C 0.688 177.021 176.300 0.056 0.000 1.072 327 D CA -0.408 53.610 54.000 0.030 0.000 0.929 327 D CB 1.831 42.629 40.800 -0.002 0.000 1.182 327 D HN 0.641 nan 8.370 nan 0.000 0.433 328 K N 1.649 122.074 120.400 0.042 0.000 2.218 328 K HA -0.177 4.143 4.320 0.000 0.000 0.205 328 K C 1.611 178.305 176.600 0.156 0.000 1.046 328 K CA 1.553 57.915 56.287 0.126 0.000 0.933 328 K CB -0.235 32.064 32.500 -0.334 0.000 0.728 328 K HN 0.265 nan 8.250 nan 0.000 0.454 329 A N 1.414 124.242 122.820 0.014 0.000 2.067 329 A HA -0.143 4.177 4.320 0.000 0.000 0.219 329 A C 1.858 179.401 177.584 -0.069 0.000 1.158 329 A CA 1.192 53.222 52.037 -0.013 0.000 0.661 329 A CB -0.341 18.637 19.000 -0.036 0.000 0.801 329 A HN 0.487 nan 8.150 nan 0.000 0.452 330 Q N -0.602 119.152 119.800 -0.077 0.000 2.444 330 Q HA 0.142 4.482 4.340 0.000 0.000 0.206 330 Q C -0.341 175.413 176.000 -0.411 0.000 0.948 330 Q CA -0.089 55.593 55.803 -0.203 0.000 0.946 330 Q CB 0.202 28.898 28.738 -0.071 0.000 1.027 330 Q HN 0.448 nan 8.270 nan 0.000 0.513 331 I N 0.963 121.392 120.570 -0.235 0.000 2.396 331 I HA 0.013 4.183 4.170 0.000 0.000 0.289 331 I C 0.622 176.539 176.117 -0.333 0.000 1.056 331 I CA 0.388 61.542 61.300 -0.242 0.000 1.365 331 I CB 0.814 38.714 38.000 -0.168 0.000 1.407 331 I HN 0.181 nan 8.210 nan 0.000 0.509 332 H N 3.101 122.140 119.070 -0.051 0.000 2.486 332 H HA 0.187 4.743 4.556 0.000 0.000 0.287 332 H C -0.349 174.931 175.328 -0.079 0.000 1.010 332 H CA 0.455 56.473 56.048 -0.049 0.000 1.324 332 H CB 0.552 30.295 29.762 -0.032 0.000 1.446 332 H HN 0.511 nan 8.280 nan 0.000 0.537 333 D N 0.227 120.624 120.400 -0.005 0.000 2.732 333 D HA 0.361 5.001 4.640 0.000 0.000 0.229 333 D C -0.880 175.340 176.300 -0.133 0.000 1.152 333 D CA -0.461 53.504 54.000 -0.058 0.000 0.854 333 D CB 3.112 43.903 40.800 -0.016 0.000 1.590 333 D HN -0.006 nan 8.370 nan 0.000 0.468 334 L N 0.975 122.101 121.223 -0.160 0.000 2.381 334 L HA 0.507 4.847 4.340 0.000 0.000 0.274 334 L C -0.790 175.987 176.870 -0.155 0.000 0.988 334 L CA -0.956 53.778 54.840 -0.176 0.000 0.824 334 L CB 2.300 44.221 42.059 -0.230 0.000 1.263 334 L HN 0.030 nan 8.230 nan 0.000 0.410 335 V N 4.487 124.351 119.914 -0.083 0.000 2.495 335 V HA 0.476 4.596 4.120 0.000 0.000 0.298 335 V C -0.151 175.966 176.094 0.039 0.000 1.031 335 V CA -0.492 61.750 62.300 -0.096 0.000 0.871 335 V CB 2.152 33.967 31.823 -0.014 0.000 0.988 335 V HN 0.505 nan 8.190 nan 0.000 0.432 336 L N 5.361 126.600 121.223 0.027 0.000 2.287 336 L HA 0.754 5.094 4.340 0.000 0.000 0.287 336 L C -0.620 176.356 176.870 0.176 0.000 1.022 336 L CA -0.546 54.378 54.840 0.140 0.000 0.814 336 L CB 1.706 43.811 42.059 0.076 0.000 1.217 336 L HN 0.362 nan 8.230 nan 0.000 0.420 337 V N 1.425 121.466 119.914 0.210 0.000 3.040 337 V HA 0.911 5.031 4.120 0.000 0.000 0.312 337 V C 0.069 176.265 176.094 0.169 0.000 1.115 337 V CA -0.331 62.075 62.300 0.176 0.000 0.998 337 V CB 2.111 34.028 31.823 0.156 0.000 1.042 337 V HN 0.958 nan 8.190 nan 0.000 0.433 338 G N 1.946 110.836 108.800 0.149 0.000 2.895 338 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 338 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 338 G C 0.703 175.676 174.900 0.120 0.000 1.108 338 G CA -0.040 45.145 45.100 0.142 0.000 0.761 338 G HN 1.533 nan 8.290 nan 0.000 0.611 339 G N 0.274 109.138 108.800 0.108 0.000 2.450 339 G HA2 0.002 3.962 3.960 0.000 0.000 0.220 339 G HA3 0.002 3.962 3.960 0.000 0.000 0.220 339 G C 1.979 176.907 174.900 0.048 0.000 1.130 339 G CA 1.943 47.082 45.100 0.065 0.000 0.760 339 G HN 1.419 nan 8.290 nan 0.000 0.557 340 S N 0.438 116.166 115.700 0.047 0.000 2.515 340 S HA -0.080 4.390 4.470 0.000 0.000 0.231 340 S C 2.503 177.141 174.600 0.063 0.000 0.987 340 S CA 1.415 59.630 58.200 0.026 0.000 0.936 340 S CB -0.269 62.920 63.200 -0.017 0.000 0.766 340 S HN 0.717 nan 8.310 nan 0.000 0.528 341 T N 0.543 115.159 114.554 0.103 0.000 3.051 341 T HA 0.021 4.371 4.350 0.000 0.000 0.269 341 T C 1.538 176.267 174.700 0.048 0.000 1.127 341 T CA 0.456 62.621 62.100 0.109 0.000 1.107 341 T CB -0.271 68.693 68.868 0.160 0.000 0.898 341 T HN 0.338 nan 8.240 nan 0.000 0.517 342 R N 0.595 121.118 120.500 0.038 0.000 2.148 342 R HA 0.183 4.523 4.340 0.000 0.000 0.227 342 R C 0.534 176.839 176.300 0.008 0.000 1.103 342 R CA 0.463 56.573 56.100 0.017 0.000 0.983 342 R CB -0.593 29.713 30.300 0.011 0.000 0.874 342 R HN 0.468 nan 8.270 nan 0.000 0.451 343 I N 2.891 123.472 120.570 0.018 0.000 2.664 343 I HA -0.025 4.145 4.170 0.000 0.000 0.284 343 I C -1.513 174.587 176.117 -0.028 0.000 1.154 343 I CA -1.353 59.961 61.300 0.023 0.000 1.402 343 I CB 0.678 38.729 38.000 0.086 0.000 1.395 343 I HN -0.177 nan 8.210 nan 0.000 0.545 344 P HA -0.240 nan 4.420 nan 0.000 0.217 344 P C 1.549 178.757 177.300 -0.153 0.000 1.151 344 P CA 1.291 64.345 63.100 -0.077 0.000 0.849 344 P CB 0.180 31.847 31.700 -0.056 0.000 0.787 345 K N -0.252 119.981 120.400 -0.279 0.000 2.097 345 K HA -0.092 4.228 4.320 0.000 0.000 0.205 345 K C 1.741 178.128 176.600 -0.356 0.000 1.050 345 K CA 1.162 57.154 56.287 -0.491 0.000 0.938 345 K CB -0.932 30.851 32.500 -1.195 0.000 0.718 345 K HN -0.121 nan 8.250 nan 0.000 0.442 346 V N 1.540 121.322 119.914 -0.220 0.000 2.332 346 V HA -0.291 3.829 4.120 0.000 0.000 0.248 346 V C 2.342 178.331 176.094 -0.174 0.000 1.055 346 V CA 2.115 64.355 62.300 -0.100 0.000 1.038 346 V CB -0.596 31.239 31.823 0.019 0.000 0.651 346 V HN 0.451 nan 8.190 nan 0.000 0.450 347 Q N -0.262 119.454 119.800 -0.141 0.000 2.079 347 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 347 Q C 2.352 178.293 176.000 -0.099 0.000 0.974 347 Q CA 1.514 57.243 55.803 -0.124 0.000 0.840 347 Q CB -0.233 28.455 28.738 -0.084 0.000 0.898 347 Q HN 0.560 nan 8.270 nan 0.000 0.430 348 K N 0.593 120.931 120.400 -0.103 0.000 2.057 348 K HA -0.094 4.226 4.320 0.000 0.000 0.207 348 K C 2.042 178.609 176.600 -0.055 0.000 1.049 348 K CA 0.904 57.144 56.287 -0.079 0.000 0.931 348 K CB -0.030 32.409 32.500 -0.101 0.000 0.714 348 K HN 0.119 nan 8.250 nan 0.000 0.440 349 L N 0.269 121.447 121.223 -0.075 0.000 2.017 349 L HA -0.212 4.128 4.340 0.000 0.000 0.208 349 L C 2.196 179.085 176.870 0.032 0.000 1.073 349 L CA 0.638 55.462 54.840 -0.026 0.000 0.745 349 L CB -0.354 41.684 42.059 -0.035 0.000 0.894 349 L HN 0.170 nan 8.230 nan 0.000 0.432 350 L N -0.184 121.033 121.223 -0.010 0.000 1.994 350 L HA -0.267 4.073 4.340 0.000 0.000 0.208 350 L C 2.600 179.609 176.870 0.232 0.000 1.071 350 L CA 1.782 56.673 54.840 0.085 0.000 0.745 350 L CB -0.854 41.134 42.059 -0.118 0.000 0.892 350 L HN 0.284 nan 8.230 nan 0.000 0.431 351 Q N -1.021 118.839 119.800 0.101 0.000 2.050 351 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 351 Q C 1.921 177.984 176.000 0.105 0.000 0.980 351 Q CA 2.113 57.975 55.803 0.098 0.000 0.840 351 Q CB -0.050 28.701 28.738 0.023 0.000 0.898 351 Q HN 0.542 nan 8.270 nan 0.000 0.424 352 D N -0.897 119.547 120.400 0.072 0.000 2.097 352 D HA -0.194 4.446 4.640 0.000 0.000 0.195 352 D C 1.502 177.833 176.300 0.052 0.000 0.989 352 D CA 1.154 55.183 54.000 0.048 0.000 0.827 352 D CB -0.206 40.612 40.800 0.030 0.000 0.966 352 D HN 0.312 nan 8.370 nan 0.000 0.456 353 F N -0.183 119.721 119.950 -0.077 0.000 2.126 353 F HA -0.056 4.471 4.527 0.000 0.000 0.299 353 F C 1.083 176.706 175.800 -0.295 0.000 1.096 353 F CA 1.102 58.977 58.000 -0.208 0.000 1.255 353 F CB -0.211 38.611 39.000 -0.297 0.000 0.997 353 F HN -0.084 nan 8.300 nan 0.000 0.479 354 F N 1.850 121.823 119.950 0.038 0.000 2.873 354 F HA 0.209 4.736 4.527 0.000 0.000 0.289 354 F C 0.611 176.367 175.800 -0.074 0.000 1.206 354 F CA -0.330 57.639 58.000 -0.052 0.000 1.401 354 F CB -1.199 37.830 39.000 0.049 0.000 0.996 354 F HN -0.015 nan 8.300 nan 0.000 0.511 355 N N 0.665 119.365 118.700 0.000 0.000 2.708 355 N HA -0.229 4.511 4.740 0.000 0.000 0.249 355 N C 1.360 176.881 175.510 0.018 0.000 1.097 355 N CA 1.188 54.228 53.050 -0.017 0.000 0.710 355 N CB -1.359 37.103 38.487 -0.042 0.000 1.032 355 N HN 0.676 nan 8.380 nan 0.000 0.551 356 G N -1.058 107.767 108.800 0.042 0.000 2.176 356 G HA2 -0.371 3.589 3.960 0.000 0.000 0.232 356 G HA3 -0.371 3.589 3.960 0.000 0.000 0.232 356 G C 0.189 175.108 174.900 0.031 0.000 0.986 356 G CA 0.369 45.486 45.100 0.029 0.000 0.643 356 G HN 0.609 nan 8.290 nan 0.000 0.522 357 R N 1.680 122.212 120.500 0.053 0.000 2.566 357 R HA 0.240 4.580 4.340 0.000 0.000 0.273 357 R C 0.375 176.671 176.300 -0.008 0.000 0.981 357 R CA 0.571 56.684 56.100 0.021 0.000 1.091 357 R CB 0.203 30.512 30.300 0.014 0.000 0.924 357 R HN 0.327 nan 8.270 nan 0.000 0.411 358 D N 3.076 123.460 120.400 -0.027 0.000 2.368 358 D HA 0.098 4.738 4.640 0.000 0.000 0.240 358 D C -0.116 176.138 176.300 -0.077 0.000 1.169 358 D CA 0.318 54.292 54.000 -0.043 0.000 0.906 358 D CB 0.617 41.393 40.800 -0.040 0.000 1.187 358 D HN 0.311 nan 8.370 nan 0.000 0.435 359 L N 1.730 122.900 121.223 -0.088 0.000 2.341 359 L HA 0.252 4.592 4.340 0.000 0.000 0.278 359 L C 0.297 177.055 176.870 -0.187 0.000 1.005 359 L CA -0.832 53.931 54.840 -0.129 0.000 0.818 359 L CB 1.276 43.275 42.059 -0.102 0.000 1.259 359 L HN 0.059 nan 8.230 nan 0.000 0.418 360 N N 3.972 122.477 118.700 -0.326 0.000 2.402 360 N HA 0.100 4.840 4.740 0.000 0.000 0.252 360 N C 0.198 175.380 175.510 -0.548 0.000 1.118 360 N CA -0.003 52.651 53.050 -0.660 0.000 0.945 360 N CB 0.956 38.724 38.487 -1.198 0.000 1.147 360 N HN 0.666 nan 8.380 nan 0.000 0.495 361 K N -1.497 118.787 120.400 -0.193 0.000 2.608 361 K HA 0.051 4.371 4.320 0.000 0.000 0.209 361 K C 1.090 177.773 176.600 0.138 0.000 1.369 361 K CA -0.251 56.054 56.287 0.029 0.000 1.029 361 K CB -0.065 32.428 32.500 -0.012 0.000 1.139 361 K HN 0.191 nan 8.250 nan 0.000 0.623 362 S N 1.072 116.889 115.700 0.196 0.000 2.423 362 S HA 0.044 4.514 4.470 0.000 0.000 0.231 362 S C 0.933 175.582 174.600 0.081 0.000 1.014 362 S CA 0.026 58.305 58.200 0.131 0.000 0.965 362 S CB -0.647 62.623 63.200 0.117 0.000 0.785 362 S HN 0.319 nan 8.310 nan 0.000 0.495 363 I N 3.017 123.636 120.570 0.083 0.000 2.416 363 I HA 0.110 4.281 4.170 0.000 0.000 0.288 363 I C 0.649 176.757 176.117 -0.016 0.000 1.051 363 I CA -0.421 60.801 61.300 -0.131 0.000 1.375 363 I CB 0.213 37.872 38.000 -0.567 0.000 1.407 363 I HN 0.267 nan 8.210 nan 0.000 0.516 364 N N 8.990 127.679 118.700 -0.018 0.000 2.142 364 N HA -0.080 4.660 4.740 0.000 0.000 0.282 364 N C -1.428 174.100 175.510 0.030 0.000 1.342 364 N CA -0.757 52.299 53.050 0.009 0.000 0.831 364 N CB 0.764 39.253 38.487 0.003 0.000 1.083 364 N HN 0.399 nan 8.380 nan 0.000 0.492 365 P HA -0.119 nan 4.420 nan 0.000 0.226 365 P C -0.077 177.287 177.300 0.108 0.000 1.153 365 P CA 1.030 64.186 63.100 0.093 0.000 0.777 365 P CB 0.283 32.042 31.700 0.099 0.000 0.794 366 D N 0.292 120.739 120.400 0.078 0.000 2.277 366 D HA -0.059 4.581 4.640 0.000 0.000 0.208 366 D C 1.436 177.820 176.300 0.140 0.000 0.962 366 D CA 0.932 54.994 54.000 0.103 0.000 0.865 366 D CB 0.076 40.819 40.800 -0.095 0.000 0.939 366 D HN 0.405 nan 8.370 nan 0.000 0.510 367 E N 0.065 120.317 120.200 0.085 0.000 2.498 367 E HA 0.226 4.576 4.350 0.000 0.000 0.203 367 E C 1.695 178.359 176.600 0.107 0.000 1.013 367 E CA -0.105 56.354 56.400 0.099 0.000 0.927 367 E CB 0.662 30.406 29.700 0.074 0.000 1.012 367 E HN 0.056 nan 8.360 nan 0.000 0.482 368 A N 0.923 123.780 122.820 0.062 0.000 2.015 368 A HA -0.096 4.224 4.320 0.000 0.000 0.219 368 A C 2.288 179.901 177.584 0.049 0.000 1.163 368 A CA 0.901 52.931 52.037 -0.011 0.000 0.646 368 A CB -0.266 18.730 19.000 -0.007 0.000 0.806 368 A HN 0.105 nan 8.150 nan 0.000 0.448 369 V N -0.444 119.516 119.914 0.077 0.000 2.346 369 V HA -0.147 3.973 4.120 0.000 0.000 0.244 369 V C 3.028 179.163 176.094 0.067 0.000 1.037 369 V CA 1.691 64.024 62.300 0.055 0.000 1.029 369 V CB -1.101 30.739 31.823 0.028 0.000 0.663 369 V HN 0.569 nan 8.190 nan 0.000 0.454 370 A N -1.074 121.799 122.820 0.089 0.000 1.933 370 A HA -0.275 4.045 4.320 0.000 0.000 0.218 370 A C 2.153 179.801 177.584 0.107 0.000 1.175 370 A CA 2.067 54.152 52.037 0.080 0.000 0.628 370 A CB -0.796 18.253 19.000 0.081 0.000 0.814 370 A HN 0.671 nan 8.150 nan 0.000 0.444 371 Y N 0.403 120.701 120.300 -0.003 0.000 2.114 371 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 371 Y C 2.501 178.399 175.900 -0.003 0.000 1.143 371 Y CA 1.527 59.625 58.100 -0.004 0.000 1.135 371 Y CB -0.494 37.942 38.460 -0.040 0.000 0.980 371 Y HN 0.288 nan 8.280 nan 0.000 0.499 372 G N -0.395 108.570 108.800 0.274 0.000 2.422 372 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 372 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 372 G C 1.726 176.658 174.900 0.054 0.000 1.146 372 G CA 0.765 45.955 45.100 0.150 0.000 0.769 372 G HN 0.581 nan 8.290 nan 0.000 0.547 373 A N 1.049 123.889 122.820 0.035 0.000 1.933 373 A HA 0.308 4.628 4.320 0.000 0.000 0.218 373 A C 2.752 180.335 177.584 -0.003 0.000 1.175 373 A CA 2.111 54.148 52.037 -0.000 0.000 0.628 373 A CB -0.588 18.410 19.000 -0.003 0.000 0.814 373 A HN 0.703 nan 8.150 nan 0.000 0.444 374 A N -0.691 122.133 122.820 0.006 0.000 1.929 374 A HA 0.102 4.422 4.320 0.000 0.000 0.216 374 A C 2.185 179.757 177.584 -0.019 0.000 1.176 374 A CA 1.481 53.521 52.037 0.003 0.000 0.628 374 A CB -0.730 18.266 19.000 -0.008 0.000 0.816 374 A HN 0.327 nan 8.150 nan 0.000 0.444 375 V N -0.182 119.701 119.914 -0.051 0.000 2.295 375 V HA -0.267 3.853 4.120 0.000 0.000 0.246 375 V C 2.749 178.722 176.094 -0.202 0.000 1.049 375 V CA 2.358 64.545 62.300 -0.187 0.000 1.024 375 V CB -0.661 31.124 31.823 -0.064 0.000 0.648 375 V HN 0.658 nan 8.190 nan 0.000 0.447 376 Q N 0.262 120.007 119.800 -0.092 0.000 2.119 376 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 376 Q C 2.142 178.100 176.000 -0.070 0.000 0.972 376 Q CA 1.906 57.666 55.803 -0.072 0.000 0.847 376 Q CB -0.619 28.093 28.738 -0.044 0.000 0.903 376 Q HN 0.592 nan 8.270 nan 0.000 0.433 377 A N 0.226 123.014 122.820 -0.054 0.000 1.908 377 A HA -0.108 4.212 4.320 0.000 0.000 0.218 377 A C 2.264 179.823 177.584 -0.042 0.000 1.181 377 A CA 1.963 53.981 52.037 -0.031 0.000 0.627 377 A CB -1.133 17.864 19.000 -0.005 0.000 0.818 377 A HN 0.487 nan 8.150 nan 0.000 0.445 378 A N -0.260 122.510 122.820 -0.083 0.000 1.930 378 A HA -0.046 4.274 4.320 0.000 0.000 0.217 378 A C 2.103 179.608 177.584 -0.131 0.000 1.175 378 A CA 1.466 53.438 52.037 -0.107 0.000 0.627 378 A CB -0.577 18.280 19.000 -0.239 0.000 0.815 378 A HN 0.494 nan 8.150 nan 0.000 0.443 379 I N -0.260 120.212 120.570 -0.164 0.000 2.179 379 I HA -0.246 3.924 4.170 0.000 0.000 0.242 379 I C 2.104 178.185 176.117 -0.059 0.000 1.088 379 I CA 1.138 62.369 61.300 -0.115 0.000 1.357 379 I CB -0.244 37.695 38.000 -0.102 0.000 1.051 379 I HN 0.258 nan 8.210 nan 0.000 0.409 380 L N -0.222 120.973 121.223 -0.046 0.000 2.465 380 L HA -0.053 4.287 4.340 0.000 0.000 0.224 380 L C 0.955 177.815 176.870 -0.017 0.000 1.145 380 L CA 0.149 54.974 54.840 -0.024 0.000 0.834 380 L CB -0.312 41.736 42.059 -0.018 0.000 0.944 380 L HN 0.244 nan 8.230 nan 0.000 0.451 381 M N -0.179 119.410 119.600 -0.019 0.000 2.288 381 M HA 0.251 4.731 4.480 0.000 0.000 0.334 381 M C 0.923 177.218 176.300 -0.009 0.000 1.150 381 M CA -0.124 55.171 55.300 -0.009 0.000 1.118 381 M CB 0.672 33.272 32.600 0.001 0.000 1.501 381 M HN -0.035 nan 8.290 nan 0.000 0.462 382 G N 0.000 108.797 108.800 -0.006 0.000 5.446 382 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 382 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925