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 1ngc_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFSVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.902 174.900 0.003 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 P HA 0.546 nan 4.420 nan 0.000 0.271 5 P C 0.179 177.485 177.300 0.010 0.000 1.218 5 P CA -0.129 62.976 63.100 0.007 0.000 0.780 5 P CB 1.146 32.847 31.700 0.003 0.000 0.901 6 A N 1.807 124.634 122.820 0.013 0.000 2.340 6 A HA 0.572 4.892 4.320 0.000 0.000 0.268 6 A C 0.124 177.711 177.584 0.007 0.000 1.100 6 A CA -0.370 51.671 52.037 0.006 0.000 0.803 6 A CB 0.259 19.260 19.000 0.001 0.000 1.043 6 A HN 0.470 nan 8.150 nan 0.000 0.488 7 V N -0.937 118.976 119.914 -0.002 0.000 3.113 7 V HA 0.974 5.094 4.120 0.000 0.000 0.316 7 V C 0.252 176.336 176.094 -0.017 0.000 1.125 7 V CA -0.290 62.005 62.300 -0.009 0.000 1.026 7 V CB 1.544 33.360 31.823 -0.012 0.000 1.080 7 V HN 1.366 nan 8.190 nan 0.000 0.444 8 G N 1.034 109.820 108.800 -0.024 0.000 2.470 8 G HA2 0.743 4.703 3.960 0.000 0.000 0.320 8 G HA3 0.743 4.703 3.960 0.000 0.000 0.320 8 G C -1.128 173.757 174.900 -0.025 0.000 1.245 8 G CA -0.688 44.397 45.100 -0.026 0.000 0.935 8 G HN 0.779 nan 8.290 nan 0.000 0.476 9 I N 1.685 122.242 120.570 -0.023 0.000 2.466 9 I HA 0.222 4.392 4.170 0.000 0.000 0.289 9 I C -1.241 174.863 176.117 -0.021 0.000 1.026 9 I CA -0.839 60.450 61.300 -0.018 0.000 1.078 9 I CB 2.524 40.515 38.000 -0.015 0.000 1.249 9 I HN 0.396 nan 8.210 nan 0.000 0.429 10 D N 6.987 127.380 120.400 -0.012 0.000 2.396 10 D HA 0.223 4.863 4.640 0.000 0.000 0.225 10 D C -0.873 175.426 176.300 -0.003 0.000 1.121 10 D CA -0.391 53.601 54.000 -0.014 0.000 0.853 10 D CB 1.168 41.969 40.800 0.001 0.000 1.043 10 D HN 0.258 nan 8.370 nan 0.000 0.500 11 L N 4.993 126.206 121.223 -0.016 0.000 2.328 11 L HA 0.566 4.906 4.340 0.000 0.000 0.280 11 L C 0.391 177.261 176.870 0.001 0.000 1.111 11 L CA -0.195 54.644 54.840 -0.002 0.000 0.909 11 L CB 0.371 42.427 42.059 -0.005 0.000 1.277 11 L HN 0.415 nan 8.230 nan 0.000 0.433 12 G N 2.028 110.846 108.800 0.030 0.000 2.504 12 G HA2 0.337 4.297 3.960 0.000 0.000 0.288 12 G HA3 0.337 4.297 3.960 0.000 0.000 0.288 12 G C 0.576 175.519 174.900 0.070 0.000 1.182 12 G CA 0.025 45.155 45.100 0.049 0.000 0.894 12 G HN 0.546 nan 8.290 nan 0.000 0.521 13 T N -0.206 114.401 114.554 0.089 0.000 2.746 13 T HA -0.142 4.208 4.350 0.000 0.000 0.267 13 T C 2.574 177.353 174.700 0.132 0.000 1.039 13 T CA 2.389 64.562 62.100 0.122 0.000 1.142 13 T CB -0.195 68.757 68.868 0.141 0.000 0.866 13 T HN 0.736 nan 8.240 nan 0.000 0.444 14 T N -2.363 112.271 114.554 0.133 0.000 2.999 14 T HA 0.265 4.615 4.350 0.000 0.000 0.247 14 T C 0.047 174.668 174.700 -0.132 0.000 1.012 14 T CA -0.305 61.841 62.100 0.077 0.000 1.048 14 T CB 0.053 69.009 68.868 0.146 0.000 1.020 14 T HN 0.264 nan 8.240 nan 0.000 0.478 15 Y N 1.042 121.389 120.300 0.079 0.000 2.477 15 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 15 Y C -0.199 175.721 175.900 0.034 0.000 0.981 15 Y CA -0.963 57.166 58.100 0.048 0.000 1.033 15 Y CB 2.664 41.140 38.460 0.027 0.000 1.245 15 Y HN 0.051 nan 8.280 nan 0.000 0.455 16 S N 1.263 117.067 115.700 0.172 0.000 2.607 16 S HA 0.736 5.206 4.470 0.000 0.000 0.303 16 S C -1.366 173.286 174.600 0.087 0.000 1.086 16 S CA -0.659 57.598 58.200 0.095 0.000 0.995 16 S CB 1.913 65.143 63.200 0.049 0.000 1.084 16 S HN 0.745 nan 8.310 nan 0.000 0.507 17 C N 1.912 121.240 119.300 0.047 0.000 2.985 17 C HA 0.837 5.297 4.460 0.000 0.000 0.314 17 C C -1.092 173.899 174.990 0.002 0.000 1.215 17 C CA -0.308 58.725 59.018 0.026 0.000 1.414 17 C CB 0.837 28.594 27.740 0.027 0.000 1.842 17 C HN 0.753 nan 8.230 nan 0.000 0.477 18 V N 4.707 124.610 119.914 -0.019 0.000 2.638 18 V HA 0.968 5.088 4.120 0.000 0.000 0.306 18 V C 0.052 176.104 176.094 -0.070 0.000 1.052 18 V CA 0.839 63.118 62.300 -0.036 0.000 0.885 18 V CB 1.694 33.497 31.823 -0.033 0.000 0.999 18 V HN 1.370 nan 8.190 nan 0.000 0.424 19 G N 3.508 112.265 108.800 -0.073 0.000 2.642 19 G HA2 0.707 4.667 3.960 0.000 0.000 0.293 19 G HA3 0.707 4.667 3.960 0.000 0.000 0.293 19 G C -1.790 173.052 174.900 -0.097 0.000 1.341 19 G CA -0.490 44.541 45.100 -0.114 0.000 0.916 19 G HN 1.250 nan 8.290 nan 0.000 0.474 20 V N 0.899 120.742 119.914 -0.118 0.000 2.760 20 V HA 0.735 4.856 4.120 0.000 0.000 0.309 20 V C -1.679 174.389 176.094 -0.044 0.000 1.077 20 V CA -1.086 61.180 62.300 -0.057 0.000 0.910 20 V CB 1.707 33.503 31.823 -0.045 0.000 1.008 20 V HN 0.745 nan 8.190 nan 0.000 0.424 21 F N 6.190 126.057 119.950 -0.139 0.000 2.411 21 F HA 0.688 5.215 4.527 -0.000 0.000 0.355 21 F C -0.105 175.625 175.800 -0.117 0.000 1.117 21 F CA 0.340 58.257 58.000 -0.139 0.000 1.139 21 F CB 0.854 39.787 39.000 -0.113 0.000 1.120 21 F HN 0.656 nan 8.300 nan 0.000 0.493 22 Q N 4.740 124.165 119.800 -0.625 0.000 2.309 22 Q HA 0.239 4.579 4.340 0.000 0.000 0.273 22 Q C -0.846 174.788 176.000 -0.609 0.000 1.040 22 Q CA -0.829 54.638 55.803 -0.560 0.000 0.834 22 Q CB 1.330 29.829 28.738 -0.399 0.000 1.345 22 Q HN 0.918 nan 8.270 nan 0.000 0.414 23 H N 1.846 120.697 119.070 -0.365 0.000 2.770 23 H HA -0.256 4.300 4.556 0.001 0.000 0.309 23 H C 0.900 176.011 175.328 -0.362 0.000 1.206 23 H CA 0.835 56.724 56.048 -0.265 0.000 1.147 23 H CB -1.284 28.377 29.762 -0.168 0.000 1.422 23 H HN 1.109 nan 8.280 nan 0.000 0.420 24 G N -0.449 108.022 108.800 -0.549 0.000 2.228 24 G HA2 -0.394 3.566 3.960 0.000 0.000 0.270 24 G HA3 -0.394 3.566 3.960 0.000 0.000 0.270 24 G C 0.285 174.928 174.900 -0.430 0.000 0.976 24 G CA 1.048 45.919 45.100 -0.381 0.000 0.636 24 G HN 0.530 nan 8.290 nan 0.000 0.542 25 K N -0.127 119.937 120.400 -0.560 0.000 2.207 25 K HA 0.663 4.983 4.320 0.000 0.000 0.255 25 K C 0.012 176.370 176.600 -0.403 0.000 0.941 25 K CA -0.866 55.243 56.287 -0.298 0.000 0.825 25 K CB 2.821 35.231 32.500 -0.150 0.000 1.119 25 K HN 0.032 nan 8.250 nan 0.000 0.430 26 V N 1.881 121.626 119.914 -0.282 0.000 2.644 26 V HA 0.262 4.382 4.120 0.000 0.000 0.295 26 V C -0.317 175.568 176.094 -0.349 0.000 1.053 26 V CA -0.458 61.611 62.300 -0.384 0.000 0.987 26 V CB 1.438 32.704 31.823 -0.929 0.000 1.006 26 V HN 0.756 nan 8.190 nan 0.000 0.472 27 E N 3.045 123.072 120.200 -0.288 0.000 2.241 27 E HA 0.433 4.783 4.350 0.000 0.000 0.263 27 E C -1.403 175.043 176.600 -0.258 0.000 0.882 27 E CA -0.678 55.574 56.400 -0.247 0.000 0.769 27 E CB 1.368 30.925 29.700 -0.238 0.000 1.185 27 E HN 0.455 nan 8.360 nan 0.000 0.415 28 I N 5.928 126.377 120.570 -0.201 0.000 2.301 28 I HA 0.219 4.389 4.170 0.000 0.000 0.292 28 I C 0.191 176.180 176.117 -0.214 0.000 1.046 28 I CA -0.389 60.817 61.300 -0.157 0.000 1.282 28 I CB 0.374 38.335 38.000 -0.066 0.000 1.409 28 I HN 0.579 nan 8.210 nan 0.000 0.484 29 I N 5.744 126.162 120.570 -0.253 0.000 2.452 29 I HA 0.222 4.392 4.170 0.000 0.000 0.287 29 I C 0.950 176.982 176.117 -0.141 0.000 1.079 29 I CA -0.155 60.963 61.300 -0.304 0.000 1.387 29 I CB 0.745 38.561 38.000 -0.307 0.000 1.404 29 I HN 0.606 nan 8.210 nan 0.000 0.522 30 A N 5.859 128.617 122.820 -0.104 0.000 2.340 30 A HA 0.388 4.708 4.320 0.000 0.000 0.268 30 A C 0.146 177.729 177.584 -0.002 0.000 1.100 30 A CA -0.634 51.384 52.037 -0.032 0.000 0.803 30 A CB 0.288 19.282 19.000 -0.009 0.000 1.043 30 A HN 0.848 nan 8.150 nan 0.000 0.488 31 N N 0.601 119.305 118.700 0.006 0.000 2.374 31 N HA 0.073 4.813 4.740 0.000 0.000 0.284 31 N C 0.296 175.818 175.510 0.020 0.000 1.280 31 N CA 0.073 53.132 53.050 0.015 0.000 0.963 31 N CB 0.071 38.565 38.487 0.012 0.000 1.141 31 N HN 0.581 nan 8.380 nan 0.000 0.565 32 D N -0.809 119.601 120.400 0.017 0.000 2.149 32 D HA -0.214 4.426 4.640 0.000 0.000 0.198 32 D C 0.971 177.278 176.300 0.011 0.000 0.990 32 D CA 1.358 55.367 54.000 0.015 0.000 0.839 32 D CB -0.111 40.695 40.800 0.009 0.000 0.948 32 D HN 0.623 nan 8.370 nan 0.000 0.460 33 Q N -0.372 119.433 119.800 0.008 0.000 2.403 33 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 33 Q C 1.050 177.054 176.000 0.007 0.000 0.932 33 Q CA 0.440 56.246 55.803 0.006 0.000 0.945 33 Q CB 0.729 29.468 28.738 0.002 0.000 1.045 33 Q HN 0.463 nan 8.270 nan 0.000 0.511 34 G N 1.206 110.012 108.800 0.010 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 -0.073 174.829 174.900 0.004 0.000 0.982 34 G CA -0.189 44.917 45.100 0.009 0.000 0.641 34 G HN 0.242 nan 8.290 nan 0.000 0.527 35 N N -0.071 118.632 118.700 0.005 0.000 2.530 35 N HA 0.433 5.173 4.740 0.000 0.000 0.277 35 N C 1.224 176.734 175.510 -0.001 0.000 1.168 35 N CA -0.247 52.805 53.050 0.003 0.000 0.979 35 N CB 0.791 39.290 38.487 0.020 0.000 1.141 35 N HN 0.315 nan 8.380 nan 0.000 0.459 36 R N -0.531 119.961 120.500 -0.012 0.000 2.297 36 R HA 0.055 4.396 4.340 0.000 0.000 0.197 36 R C 0.171 176.468 176.300 -0.004 0.000 0.943 36 R CA 0.454 56.543 56.100 -0.019 0.000 1.038 36 R CB 0.175 30.458 30.300 -0.028 0.000 0.957 36 R HN 0.685 nan 8.270 nan 0.000 0.484 37 T N -2.698 111.867 114.554 0.018 0.000 2.909 37 T HA 0.388 4.738 4.350 0.000 0.000 0.299 37 T C -0.396 174.403 174.700 0.165 0.000 1.073 37 T CA -0.839 61.308 62.100 0.077 0.000 0.999 37 T CB 2.387 71.283 68.868 0.046 0.000 1.098 37 T HN -0.041 nan 8.240 nan 0.000 0.477 38 T N 0.895 115.560 114.554 0.185 0.000 2.861 38 T HA 0.675 5.025 4.350 0.000 0.000 0.287 38 T C -3.072 171.672 174.700 0.073 0.000 1.003 38 T CA -2.227 59.957 62.100 0.138 0.000 0.977 38 T CB 1.267 70.163 68.868 0.047 0.000 0.996 38 T HN 0.417 nan 8.240 nan 0.000 0.448 39 P HA 0.145 nan 4.420 nan 0.000 0.265 39 P C -0.193 177.064 177.300 -0.072 0.000 1.187 39 P CA -0.076 62.787 63.100 -0.396 0.000 0.766 39 P CB 0.348 31.733 31.700 -0.526 0.000 0.820 40 S N 1.662 117.378 115.700 0.028 0.000 3.324 40 S HA 0.191 4.661 4.470 0.000 0.000 0.229 40 S C -0.448 174.235 174.600 0.138 0.000 1.417 40 S CA 0.049 58.291 58.200 0.071 0.000 1.211 40 S CB -1.139 62.086 63.200 0.043 0.000 1.157 40 S HN 0.304 nan 8.310 nan 0.000 0.491 41 Y N 0.400 120.623 120.300 -0.128 0.000 2.409 41 Y HA 0.589 5.139 4.550 0.000 0.000 0.339 41 Y C 0.044 175.833 175.900 -0.185 0.000 1.033 41 Y CA -1.330 56.702 58.100 -0.114 0.000 1.094 41 Y CB 1.363 39.761 38.460 -0.104 0.000 1.210 41 Y HN -0.025 nan 8.280 nan 0.000 0.456 42 V N 2.521 122.328 119.914 -0.177 0.000 2.577 42 V HA 0.856 4.976 4.120 0.000 0.000 0.303 42 V C -0.648 175.133 176.094 -0.522 0.000 1.042 42 V CA -1.025 61.036 62.300 -0.399 0.000 0.872 42 V CB 1.487 32.998 31.823 -0.521 0.000 0.998 42 V HN 0.854 nan 8.190 nan 0.000 0.423 43 A N 4.382 126.854 122.820 -0.579 0.000 2.386 43 A HA 0.969 5.289 4.320 0.000 0.000 0.311 43 A C -1.355 175.841 177.584 -0.647 0.000 1.068 43 A CA -0.388 51.380 52.037 -0.449 0.000 0.743 43 A CB 1.126 20.044 19.000 -0.137 0.000 1.258 43 A HN 0.617 nan 8.150 nan 0.000 0.429 44 F N 1.193 121.132 119.950 -0.019 0.000 2.482 44 F HA 0.645 5.172 4.527 -0.001 0.000 0.331 44 F C 0.994 176.888 175.800 0.156 0.000 1.115 44 F CA -0.105 57.921 58.000 0.043 0.000 0.955 44 F CB 2.570 41.587 39.000 0.029 0.000 1.136 44 F HN 0.733 nan 8.300 nan 0.000 0.452 45 T N -2.626 112.157 114.554 0.383 0.000 2.676 45 T HA 0.323 4.673 4.350 0.000 0.000 0.269 45 T C 0.529 175.364 174.700 0.225 0.000 0.952 45 T CA -0.663 61.587 62.100 0.250 0.000 1.040 45 T CB 1.320 70.279 68.868 0.151 0.000 1.352 45 T HN 0.338 nan 8.240 nan 0.000 0.554 46 D N 0.979 121.445 120.400 0.111 0.000 2.144 46 D HA -0.022 4.618 4.640 0.000 0.000 0.200 46 D C 2.087 178.381 176.300 -0.012 0.000 0.978 46 D CA 2.193 56.211 54.000 0.030 0.000 0.833 46 D CB -0.328 40.486 40.800 0.023 0.000 0.961 46 D HN 0.823 nan 8.370 nan 0.000 0.470 47 T N -2.514 112.068 114.554 0.046 0.000 3.001 47 T HA 0.152 4.502 4.350 0.000 0.000 0.251 47 T C 0.672 175.444 174.700 0.121 0.000 1.040 47 T CA -0.260 61.865 62.100 0.042 0.000 0.985 47 T CB 0.794 69.686 68.868 0.039 0.000 1.011 47 T HN 0.343 nan 8.240 nan 0.000 0.509 48 E N 0.122 120.467 120.200 0.240 0.000 2.442 48 E HA 0.462 4.812 4.350 0.000 0.000 0.278 48 E C -1.503 175.290 176.600 0.321 0.000 1.082 48 E CA -1.330 55.256 56.400 0.309 0.000 0.861 48 E CB 1.258 31.041 29.700 0.138 0.000 1.462 48 E HN 0.082 nan 8.360 nan 0.000 0.458 49 R N 1.205 121.773 120.500 0.113 0.000 2.360 49 R HA 0.402 4.742 4.340 0.000 0.000 0.318 49 R C -1.452 174.750 176.300 -0.163 0.000 0.950 49 R CA -0.659 55.351 56.100 -0.150 0.000 0.837 49 R CB 0.751 30.914 30.300 -0.228 0.000 1.165 49 R HN 0.346 nan 8.270 nan 0.000 0.458 50 L N 6.120 127.210 121.223 -0.221 0.000 2.309 50 L HA 0.557 4.897 4.340 0.000 0.000 0.282 50 L C -0.224 176.521 176.870 -0.209 0.000 1.036 50 L CA -0.628 54.118 54.840 -0.156 0.000 0.806 50 L CB 1.572 43.571 42.059 -0.100 0.000 1.220 50 L HN 0.617 nan 8.230 nan 0.000 0.429 51 I N 1.581 122.066 120.570 -0.142 0.000 2.582 51 I HA 0.708 4.878 4.170 0.000 0.000 0.292 51 I C 0.674 176.747 176.117 -0.074 0.000 1.066 51 I CA -0.427 60.795 61.300 -0.131 0.000 1.053 51 I CB 1.881 39.801 38.000 -0.133 0.000 1.241 51 I HN 0.719 nan 8.210 nan 0.000 0.421 52 G N 4.646 113.416 108.800 -0.050 0.000 2.520 52 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 52 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 52 G C 0.385 175.245 174.900 -0.067 0.000 1.161 52 G CA 0.314 45.389 45.100 -0.042 0.000 0.946 52 G HN 0.564 nan 8.290 nan 0.000 0.565 53 D N 0.827 121.191 120.400 -0.059 0.000 2.104 53 D HA -0.021 4.619 4.640 0.000 0.000 0.194 53 D C 2.879 179.138 176.300 -0.068 0.000 0.994 53 D CA 2.357 56.315 54.000 -0.070 0.000 0.830 53 D CB -0.741 40.039 40.800 -0.033 0.000 0.959 53 D HN 0.839 nan 8.370 nan 0.000 0.452 54 A N 1.172 123.964 122.820 -0.047 0.000 1.948 54 A HA -0.141 4.179 4.320 0.000 0.000 0.220 54 A C 2.313 179.874 177.584 -0.039 0.000 1.177 54 A CA 2.423 54.437 52.037 -0.037 0.000 0.636 54 A CB -0.574 18.407 19.000 -0.032 0.000 0.815 54 A HN 0.273 nan 8.150 nan 0.000 0.449 55 A N -0.563 122.230 122.820 -0.046 0.000 1.872 55 A HA -0.086 4.234 4.320 0.000 0.000 0.214 55 A C 2.119 179.710 177.584 0.012 0.000 1.187 55 A CA 1.822 53.849 52.037 -0.017 0.000 0.614 55 A CB -0.383 18.612 19.000 -0.009 0.000 0.826 55 A HN 0.516 nan 8.150 nan 0.000 0.442 56 K N -0.107 120.230 120.400 -0.106 0.000 2.211 56 K HA -0.074 4.246 4.320 0.000 0.000 0.203 56 K C 0.600 177.113 176.600 -0.144 0.000 1.050 56 K CA 1.100 57.216 56.287 -0.286 0.000 0.945 56 K CB -0.099 32.023 32.500 -0.631 0.000 0.732 56 K HN 0.353 nan 8.250 nan 0.000 0.451 57 N N 1.484 120.130 118.700 -0.089 0.000 2.551 57 N HA -0.092 4.648 4.740 0.000 0.000 0.199 57 N C 0.024 175.527 175.510 -0.013 0.000 1.277 57 N CA 0.648 53.669 53.050 -0.048 0.000 0.870 57 N CB 0.616 39.081 38.487 -0.036 0.000 1.028 57 N HN 0.453 nan 8.380 nan 0.000 0.452 58 Q N -3.041 116.763 119.800 0.006 0.000 1.932 58 Q HA 0.186 4.526 4.340 0.000 0.000 0.191 58 Q C 0.800 176.840 176.000 0.067 0.000 0.777 58 Q CA -0.172 55.651 55.803 0.033 0.000 0.953 58 Q CB -0.546 28.210 28.738 0.031 0.000 1.231 58 Q HN -0.082 nan 8.270 nan 0.000 0.418 59 V N 0.712 120.677 119.914 0.085 0.000 2.469 59 V HA -0.124 3.996 4.120 0.000 0.000 0.251 59 V C 1.950 178.123 176.094 0.131 0.000 1.064 59 V CA 2.335 64.724 62.300 0.149 0.000 1.066 59 V CB -0.356 31.590 31.823 0.204 0.000 0.667 59 V HN 0.596 nan 8.190 nan 0.000 0.461 60 A N -1.281 121.593 122.820 0.091 0.000 2.209 60 A HA -0.002 4.318 4.320 0.000 0.000 0.212 60 A C 2.080 179.710 177.584 0.077 0.000 1.158 60 A CA 1.670 53.756 52.037 0.082 0.000 0.742 60 A CB -0.350 18.686 19.000 0.059 0.000 0.790 60 A HN 0.619 nan 8.150 nan 0.000 0.472 61 M N -2.089 117.557 119.600 0.078 0.000 2.538 61 M HA 0.200 4.681 4.480 0.000 0.000 0.259 61 M C 0.170 176.521 176.300 0.084 0.000 1.217 61 M CA 0.451 55.793 55.300 0.070 0.000 1.131 61 M CB 0.754 33.388 32.600 0.056 0.000 1.382 61 M HN 0.307 nan 8.290 nan 0.000 0.520 62 N N 0.538 119.300 118.700 0.103 0.000 2.679 62 N HA 0.239 4.979 4.740 0.000 0.000 0.302 62 N C -2.215 173.389 175.510 0.156 0.000 1.941 62 N CA -1.779 51.343 53.050 0.120 0.000 0.875 62 N CB 0.673 39.227 38.487 0.112 0.000 1.278 62 N HN 0.079 nan 8.380 nan 0.000 0.490 63 P HA -0.160 nan 4.420 nan 0.000 0.215 63 P C 1.088 178.530 177.300 0.238 0.000 1.157 63 P CA 1.683 64.911 63.100 0.213 0.000 0.868 63 P CB -0.086 31.722 31.700 0.179 0.000 0.788 64 T N -4.031 110.638 114.554 0.192 0.000 3.035 64 T HA 0.022 4.372 4.350 0.000 0.000 0.268 64 T C 1.401 176.233 174.700 0.220 0.000 1.109 64 T CA 0.768 62.988 62.100 0.200 0.000 1.119 64 T CB -0.734 68.222 68.868 0.147 0.000 0.900 64 T HN 0.051 nan 8.240 nan 0.000 0.503 65 N N 0.831 119.654 118.700 0.206 0.000 2.187 65 N HA 0.116 4.856 4.740 0.000 0.000 0.212 65 N C -0.559 175.071 175.510 0.201 0.000 1.152 65 N CA 0.072 53.259 53.050 0.229 0.000 0.872 65 N CB 1.069 39.697 38.487 0.236 0.000 1.025 65 N HN 0.339 nan 8.380 nan 0.000 0.514 66 T N 1.438 116.091 114.554 0.164 0.000 2.770 66 T HA 0.356 4.706 4.350 0.000 0.000 0.297 66 T C 0.271 174.967 174.700 -0.007 0.000 0.997 66 T CA -0.337 61.821 62.100 0.095 0.000 0.949 66 T CB 1.935 70.926 68.868 0.204 0.000 0.941 66 T HN -0.259 nan 8.240 nan 0.000 0.457 67 V N 5.824 125.565 119.914 -0.288 0.000 2.509 67 V HA 0.765 4.885 4.120 0.000 0.000 0.284 67 V C -0.234 175.470 176.094 -0.650 0.000 1.047 67 V CA -0.609 61.221 62.300 -0.784 0.000 0.952 67 V CB 0.359 31.735 31.823 -0.745 0.000 0.988 67 V HN 0.860 nan 8.190 nan 0.000 0.469 68 F N 0.245 119.715 119.950 -0.799 0.000 2.789 68 F HA 0.702 5.229 4.527 0.000 0.000 0.319 68 F C -0.036 175.525 175.800 -0.398 0.000 1.168 68 F CA -1.391 56.189 58.000 -0.701 0.000 0.934 68 F CB 0.918 39.232 39.000 -1.143 0.000 1.375 68 F HN 0.400 nan 8.300 nan 0.000 0.480 69 D N -0.253 120.204 120.400 0.095 0.000 3.012 69 D HA -0.192 4.448 4.640 0.000 0.000 0.222 69 D C 1.296 177.566 176.300 -0.050 0.000 1.167 69 D CA 1.101 55.192 54.000 0.152 0.000 0.854 69 D CB -1.183 39.882 40.800 0.441 0.000 1.107 69 D HN 0.950 nan 8.370 nan 0.000 0.421 70 A N 0.012 122.742 122.820 -0.150 0.000 2.019 70 A HA -0.207 4.113 4.320 0.000 0.000 0.219 70 A C 2.052 179.641 177.584 0.008 0.000 1.164 70 A CA 2.006 53.957 52.037 -0.143 0.000 0.644 70 A CB -0.243 18.662 19.000 -0.157 0.000 0.805 70 A HN 0.330 nan 8.150 nan 0.000 0.449 71 K N -0.235 120.213 120.400 0.080 0.000 2.209 71 K HA -0.098 4.222 4.320 0.000 0.000 0.204 71 K C 2.018 178.758 176.600 0.234 0.000 1.048 71 K CA 1.120 57.513 56.287 0.177 0.000 0.940 71 K CB -0.118 32.495 32.500 0.188 0.000 0.729 71 K HN 0.472 nan 8.250 nan 0.000 0.451 72 R N -0.204 120.437 120.500 0.235 0.000 2.235 72 R HA -0.015 4.325 4.340 0.000 0.000 0.213 72 R C 1.586 178.034 176.300 0.247 0.000 1.059 72 R CA 0.424 56.702 56.100 0.297 0.000 0.997 72 R CB 0.105 30.686 30.300 0.469 0.000 0.884 72 R HN 0.161 nan 8.270 nan 0.000 0.462 73 L N 0.446 121.768 121.223 0.165 0.000 2.286 73 L HA 0.179 4.519 4.340 0.000 0.000 0.203 73 L C 1.288 178.195 176.870 0.062 0.000 1.068 73 L CA 0.228 55.143 54.840 0.125 0.000 0.811 73 L CB -0.609 41.491 42.059 0.068 0.000 0.989 73 L HN 0.113 nan 8.230 nan 0.000 0.467 74 I N 1.082 121.677 120.570 0.043 0.000 3.076 74 I HA -0.135 4.035 4.170 0.000 0.000 0.321 74 I C 1.435 177.510 176.117 -0.070 0.000 1.216 74 I CA 1.393 62.700 61.300 0.011 0.000 1.460 74 I CB 0.400 38.430 38.000 0.049 0.000 1.313 74 I HN 0.622 nan 8.210 nan 0.000 0.546 75 G N 5.617 114.383 108.800 -0.056 0.000 2.212 75 G HA2 -0.337 3.624 3.960 0.000 0.000 0.267 75 G HA3 -0.337 3.624 3.960 0.000 0.000 0.267 75 G C 0.376 175.229 174.900 -0.080 0.000 1.002 75 G CA 0.728 45.775 45.100 -0.089 0.000 0.729 75 G HN 0.755 nan 8.290 nan 0.000 0.517 76 R N -0.727 119.753 120.500 -0.033 0.000 2.873 76 R HA 0.719 5.060 4.340 0.000 0.000 0.264 76 R C 0.436 176.762 176.300 0.044 0.000 1.026 76 R CA -1.044 55.052 56.100 -0.006 0.000 1.002 76 R CB 0.948 31.250 30.300 0.003 0.000 1.174 76 R HN 0.251 nan 8.270 nan 0.000 0.488 77 R N 1.021 121.552 120.500 0.052 0.000 2.573 77 R HA 0.183 4.523 4.340 0.000 0.000 0.272 77 R C 0.597 176.980 176.300 0.138 0.000 1.009 77 R CA -0.419 55.740 56.100 0.100 0.000 1.059 77 R CB 0.629 30.977 30.300 0.079 0.000 1.112 77 R HN 0.549 nan 8.270 nan 0.000 0.517 78 F N 1.996 121.979 119.950 0.055 0.000 2.186 78 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 78 F C 1.690 177.517 175.800 0.045 0.000 1.090 78 F CA 1.768 59.805 58.000 0.062 0.000 1.307 78 F CB 0.155 39.190 39.000 0.058 0.000 1.019 78 F HN 0.614 nan 8.300 nan 0.000 0.489 79 D N -0.910 119.608 120.400 0.196 0.000 2.378 79 D HA -0.158 4.482 4.640 0.000 0.000 0.227 79 D C 0.123 176.426 176.300 0.006 0.000 1.012 79 D CA 0.279 54.340 54.000 0.102 0.000 0.905 79 D CB -0.858 40.012 40.800 0.116 0.000 0.895 79 D HN 0.317 nan 8.370 nan 0.000 0.532 80 D N 0.784 121.174 120.400 -0.016 0.000 2.417 80 D HA 0.122 4.762 4.640 0.000 0.000 0.250 80 D C 1.180 177.443 176.300 -0.061 0.000 1.166 80 D CA -0.006 53.978 54.000 -0.026 0.000 0.881 80 D CB 1.618 42.412 40.800 -0.010 0.000 1.164 80 D HN 0.063 nan 8.370 nan 0.000 0.467 81 A N 3.916 126.710 122.820 -0.043 0.000 1.948 81 A HA -0.172 4.148 4.320 0.000 0.000 0.220 81 A C 2.297 179.842 177.584 -0.065 0.000 1.177 81 A CA 1.207 53.211 52.037 -0.056 0.000 0.636 81 A CB -0.446 18.532 19.000 -0.036 0.000 0.815 81 A HN 0.565 nan 8.150 nan 0.000 0.449 82 V N -0.417 119.477 119.914 -0.034 0.000 2.255 82 V HA -0.279 3.841 4.120 0.000 0.000 0.247 82 V C 2.575 178.642 176.094 -0.044 0.000 1.051 82 V CA 2.177 64.472 62.300 -0.009 0.000 1.018 82 V CB -0.971 30.874 31.823 0.036 0.000 0.641 82 V HN 0.393 nan 8.190 nan 0.000 0.445 83 V N -0.463 119.421 119.914 -0.051 0.000 2.287 83 V HA -0.284 3.836 4.120 0.000 0.000 0.248 83 V C 2.633 178.600 176.094 -0.211 0.000 1.053 83 V CA 1.914 64.167 62.300 -0.078 0.000 1.027 83 V CB -0.768 30.992 31.823 -0.106 0.000 0.646 83 V HN 0.525 nan 8.190 nan 0.000 0.447 84 Q N 0.054 119.710 119.800 -0.241 0.000 2.096 84 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 84 Q C 2.508 178.359 176.000 -0.249 0.000 0.982 84 Q CA 2.177 57.827 55.803 -0.255 0.000 0.850 84 Q CB -0.703 27.921 28.738 -0.189 0.000 0.901 84 Q HN 0.683 nan 8.270 nan 0.000 0.422 85 S N 1.375 116.944 115.700 -0.218 0.000 2.338 85 S HA -0.132 4.338 4.470 0.000 0.000 0.218 85 S C 1.542 175.923 174.600 -0.365 0.000 1.032 85 S CA 1.266 59.322 58.200 -0.240 0.000 0.999 85 S CB -0.363 62.738 63.200 -0.165 0.000 0.905 85 S HN 0.324 nan 8.310 nan 0.000 0.439 86 D N 2.271 122.439 120.400 -0.387 0.000 2.127 86 D HA -0.178 4.462 4.640 0.000 0.000 0.190 86 D C 2.053 177.612 176.300 -1.234 0.000 1.000 86 D CA 1.645 55.214 54.000 -0.718 0.000 0.839 86 D CB -0.537 39.848 40.800 -0.691 0.000 0.955 86 D HN 0.567 nan 8.370 nan 0.000 0.446 87 M N -0.660 118.375 119.600 -0.942 0.000 2.337 87 M HA -0.080 4.401 4.480 0.000 0.000 0.261 87 M C 1.378 177.405 176.300 -0.454 0.000 1.067 87 M CA 1.408 56.395 55.300 -0.521 0.000 1.074 87 M CB -0.223 32.365 32.600 -0.019 0.000 1.395 87 M HN -0.237 nan 8.290 nan 0.000 0.431 88 K N 0.331 120.386 120.400 -0.574 0.000 2.442 88 K HA -0.071 4.249 4.320 0.000 0.000 0.198 88 K C 1.000 177.171 176.600 -0.714 0.000 1.044 88 K CA 0.986 56.911 56.287 -0.602 0.000 0.948 88 K CB -0.320 31.759 32.500 -0.701 0.000 0.762 88 K HN 0.663 nan 8.250 nan 0.000 0.472 89 H N -2.441 116.405 119.070 -0.373 0.000 2.893 89 H HA 0.080 4.636 4.556 0.000 0.000 0.270 89 H C -0.029 175.191 175.328 -0.181 0.000 1.095 89 H CA -0.307 55.581 56.048 -0.266 0.000 1.186 89 H CB 0.323 29.923 29.762 -0.270 0.000 1.562 89 H HN 0.018 nan 8.280 nan 0.000 0.536 90 W N 3.788 124.951 121.300 -0.229 0.000 2.351 90 W HA 0.245 4.905 4.660 0.001 0.000 0.311 90 W C -1.486 174.729 176.519 -0.507 0.000 1.168 90 W CA -2.555 54.435 57.345 -0.591 0.000 1.200 90 W CB 0.695 29.368 29.460 -1.311 0.000 1.221 90 W HN 0.018 nan 8.180 nan 0.000 0.519 91 P HA -0.049 nan 4.420 nan 0.000 0.241 91 P C -0.115 177.211 177.300 0.043 0.000 1.191 91 P CA 0.605 63.727 63.100 0.036 0.000 0.771 91 P CB 0.058 31.879 31.700 0.202 0.000 0.929 92 F N -1.616 118.373 119.950 0.066 0.000 2.483 92 F HA 0.639 5.166 4.527 0.001 0.000 0.329 92 F C 0.358 176.184 175.800 0.043 0.000 1.064 92 F CA -2.198 55.810 58.000 0.013 0.000 0.986 92 F CB 0.315 39.257 39.000 -0.097 0.000 1.218 92 F HN -0.394 nan 8.300 nan 0.000 0.484 93 M N 2.103 121.870 119.600 0.278 0.000 2.249 93 M HA 0.495 4.975 4.480 0.000 0.000 0.351 93 M C -1.194 175.263 176.300 0.261 0.000 1.180 93 M CA -0.684 54.736 55.300 0.200 0.000 1.127 93 M CB 1.638 34.316 32.600 0.130 0.000 1.546 93 M HN 0.503 nan 8.290 nan 0.000 0.461 94 V N 4.736 124.801 119.914 0.251 0.000 2.407 94 V HA 0.456 4.576 4.120 0.000 0.000 0.291 94 V C -0.328 175.973 176.094 0.344 0.000 1.018 94 V CA -0.812 61.670 62.300 0.304 0.000 0.842 94 V CB 1.491 33.535 31.823 0.369 0.000 0.996 94 V HN 0.701 nan 8.190 nan 0.000 0.426 95 V N 1.900 121.942 119.914 0.214 0.000 2.769 95 V HA 0.710 4.830 4.120 0.000 0.000 0.312 95 V C -0.150 175.845 176.094 -0.165 0.000 1.058 95 V CA -0.806 61.516 62.300 0.037 0.000 0.952 95 V CB 2.047 33.840 31.823 -0.051 0.000 1.019 95 V HN 0.705 nan 8.190 nan 0.000 0.445 96 N N 1.990 120.289 118.700 -0.668 0.000 2.524 96 N HA 0.322 5.062 4.740 0.000 0.000 0.283 96 N C -1.174 174.142 175.510 -0.322 0.000 1.142 96 N CA -0.058 52.491 53.050 -0.836 0.000 0.984 96 N CB 1.424 39.154 38.487 -1.262 0.000 1.155 96 N HN 1.008 nan 8.380 nan 0.000 0.467 97 D N 2.149 122.458 120.400 -0.151 0.000 2.328 97 D HA 0.286 4.926 4.640 0.000 0.000 0.243 97 D C -0.627 175.684 176.300 0.019 0.000 1.324 97 D CA -0.162 53.805 54.000 -0.055 0.000 0.966 97 D CB 0.172 40.958 40.800 -0.024 0.000 1.324 97 D HN 0.687 nan 8.370 nan 0.000 0.549 98 A N 2.259 125.067 122.820 -0.019 0.000 2.832 98 A HA -0.044 4.276 4.320 0.000 0.000 0.280 98 A C 1.518 179.115 177.584 0.023 0.000 1.464 98 A CA 1.883 53.922 52.037 0.004 0.000 0.804 98 A CB -1.936 17.079 19.000 0.024 0.000 1.020 98 A HN 1.598 nan 8.150 nan 0.000 0.563 99 G N -2.294 106.517 108.800 0.018 0.000 2.284 99 G HA2 -0.247 3.713 3.960 0.000 0.000 0.230 99 G HA3 -0.247 3.713 3.960 0.000 0.000 0.230 99 G C 0.242 175.226 174.900 0.140 0.000 1.021 99 G CA 0.475 45.618 45.100 0.073 0.000 0.619 99 G HN 1.169 nan 8.290 nan 0.000 0.510 100 R N 1.846 122.428 120.500 0.137 0.000 2.441 100 R HA 0.427 4.768 4.340 0.000 0.000 0.284 100 R C -2.477 173.985 176.300 0.270 0.000 1.070 100 R CA -1.327 54.897 56.100 0.206 0.000 1.047 100 R CB 1.345 31.781 30.300 0.227 0.000 1.016 100 R HN 0.271 nan 8.270 nan 0.000 0.477 101 P HA 0.279 nan 4.420 nan 0.000 0.286 101 P C -1.123 176.328 177.300 0.251 0.000 1.261 101 P CA -0.464 62.871 63.100 0.393 0.000 0.821 101 P CB 1.403 33.341 31.700 0.397 0.000 1.013 102 K N 1.076 121.562 120.400 0.144 0.000 2.469 102 K HA 0.490 4.811 4.320 0.000 0.000 0.254 102 K C -0.984 175.633 176.600 0.028 0.000 0.939 102 K CA -1.112 55.169 56.287 -0.010 0.000 0.812 102 K CB 2.469 34.825 32.500 -0.241 0.000 1.301 102 K HN 0.134 nan 8.250 nan 0.000 0.433 103 V N 2.343 122.258 119.914 0.002 0.000 2.432 103 V HA 0.173 4.293 4.120 0.000 0.000 0.275 103 V C -0.135 175.959 176.094 0.000 0.000 1.043 103 V CA -0.493 61.817 62.300 0.016 0.000 0.925 103 V CB 1.198 32.949 31.823 -0.120 0.000 0.985 103 V HN 0.688 nan 8.190 nan 0.000 0.466 104 Q N 4.186 124.003 119.800 0.029 0.000 2.347 104 Q HA 0.653 4.993 4.340 0.000 0.000 0.262 104 Q C -0.867 175.144 176.000 0.019 0.000 0.980 104 Q CA -0.442 55.351 55.803 -0.017 0.000 0.867 104 Q CB 1.765 30.494 28.738 -0.015 0.000 1.242 104 Q HN 0.782 nan 8.270 nan 0.000 0.453 105 V N 0.326 120.222 119.914 -0.031 0.000 3.155 105 V HA 0.627 4.747 4.120 0.000 0.000 0.313 105 V C -0.996 175.097 176.094 -0.001 0.000 1.162 105 V CA -1.029 61.277 62.300 0.011 0.000 1.048 105 V CB 1.992 33.809 31.823 -0.009 0.000 1.092 105 V HN 0.851 nan 8.190 nan 0.000 0.447 106 E N 0.866 121.113 120.200 0.078 0.000 2.114 106 E HA 0.391 4.741 4.350 0.000 0.000 0.266 106 E C -2.194 174.523 176.600 0.195 0.000 0.896 106 E CA -0.643 55.812 56.400 0.092 0.000 0.750 106 E CB 1.359 31.109 29.700 0.083 0.000 1.121 106 E HN 0.755 nan 8.360 nan 0.000 0.413 107 Y N 4.099 124.406 120.300 0.011 0.000 2.335 107 Y HA 0.250 4.800 4.550 0.000 0.000 0.338 107 Y C -0.314 175.619 175.900 0.054 0.000 0.977 107 Y CA -1.281 56.864 58.100 0.075 0.000 1.114 107 Y CB 0.880 39.371 38.460 0.052 0.000 1.182 107 Y HN 0.602 nan 8.280 nan 0.000 0.463 108 K N 4.947 125.190 120.400 -0.261 0.000 3.156 108 K HA -0.250 4.070 4.320 0.000 0.000 0.266 108 K C 0.995 177.506 176.600 -0.149 0.000 0.966 108 K CA 0.929 57.027 56.287 -0.316 0.000 0.719 108 K CB -1.582 30.557 32.500 -0.601 0.000 1.333 108 K HN 1.305 nan 8.250 nan 0.000 0.468 109 G N -0.638 108.130 108.800 -0.054 0.000 2.328 109 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 109 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 109 G C -0.000 174.884 174.900 -0.026 0.000 1.014 109 G CA 0.722 45.804 45.100 -0.030 0.000 0.620 109 G HN 0.394 nan 8.290 nan 0.000 0.530 110 E N 1.200 121.376 120.200 -0.040 0.000 2.231 110 E HA 0.489 4.839 4.350 0.000 0.000 0.277 110 E C -0.053 176.537 176.600 -0.017 0.000 0.999 110 E CA -0.135 56.245 56.400 -0.033 0.000 0.827 110 E CB 1.119 30.791 29.700 -0.047 0.000 1.101 110 E HN 0.161 nan 8.360 nan 0.000 0.393 111 T N 4.237 118.770 114.554 -0.036 0.000 2.779 111 T HA 0.259 4.609 4.350 0.000 0.000 0.296 111 T C 0.091 174.726 174.700 -0.108 0.000 0.938 111 T CA -0.109 61.959 62.100 -0.053 0.000 1.119 111 T CB 0.382 69.220 68.868 -0.050 0.000 0.891 111 T HN 0.105 nan 8.240 nan 0.000 0.526 112 K N 1.898 122.203 120.400 -0.158 0.000 2.435 112 K HA 0.660 4.980 4.320 0.000 0.000 0.251 112 K C -0.539 175.797 176.600 -0.440 0.000 0.954 112 K CA -0.967 55.123 56.287 -0.328 0.000 0.820 112 K CB 2.154 34.429 32.500 -0.376 0.000 1.292 112 K HN 0.628 nan 8.250 nan 0.000 0.436 113 S N 1.036 116.370 115.700 -0.609 0.000 2.542 113 S HA 0.764 5.235 4.470 0.000 0.000 0.293 113 S C -0.961 173.144 174.600 -0.825 0.000 1.089 113 S CA -0.747 57.141 58.200 -0.521 0.000 0.961 113 S CB 0.658 63.647 63.200 -0.352 0.000 1.062 113 S HN 0.419 nan 8.310 nan 0.000 0.483 114 F N 0.467 120.242 119.950 -0.291 0.000 2.576 114 F HA 0.518 5.044 4.527 -0.001 0.000 0.313 114 F C -0.723 174.941 175.800 -0.226 0.000 1.078 114 F CA -0.994 56.856 58.000 -0.249 0.000 0.921 114 F CB 1.278 40.174 39.000 -0.173 0.000 1.232 114 F HN 0.562 nan 8.300 nan 0.000 0.459 115 Y N 3.521 123.899 120.300 0.131 0.000 2.309 115 Y HA 0.197 4.748 4.550 0.002 0.000 0.327 115 Y C -1.273 174.662 175.900 0.057 0.000 1.172 115 Y CA -1.966 56.174 58.100 0.067 0.000 1.280 115 Y CB 0.373 38.859 38.460 0.044 0.000 1.234 115 Y HN 0.323 nan 8.280 nan 0.000 0.512 116 P HA -0.271 nan 4.420 nan 0.000 0.217 116 P C 0.829 178.167 177.300 0.063 0.000 1.151 116 P CA 2.096 65.241 63.100 0.075 0.000 0.849 116 P CB 0.258 31.996 31.700 0.063 0.000 0.787 117 E N 0.752 121.009 120.200 0.094 0.000 2.268 117 E HA -0.177 4.173 4.350 0.000 0.000 0.195 117 E C 1.631 178.270 176.600 0.065 0.000 0.995 117 E CA 1.005 57.442 56.400 0.062 0.000 0.836 117 E CB -0.748 28.977 29.700 0.041 0.000 0.763 117 E HN 0.417 nan 8.360 nan 0.000 0.491 118 E N 0.972 121.241 120.200 0.115 0.000 2.112 118 E HA -0.053 4.297 4.350 0.000 0.000 0.190 118 E C 2.342 178.939 176.600 -0.006 0.000 0.979 118 E CA 0.952 57.415 56.400 0.105 0.000 0.814 118 E CB 0.095 29.944 29.700 0.248 0.000 0.762 118 E HN 0.086 nan 8.360 nan 0.000 0.460 119 V N 1.246 121.136 119.914 -0.041 0.000 2.261 119 V HA -0.237 3.883 4.120 0.000 0.000 0.246 119 V C 2.273 178.302 176.094 -0.108 0.000 1.047 119 V CA 1.888 64.104 62.300 -0.140 0.000 1.015 119 V CB -0.476 31.245 31.823 -0.170 0.000 0.642 119 V HN 0.182 nan 8.190 nan 0.000 0.446 120 S N 0.858 116.523 115.700 -0.058 0.000 2.399 120 S HA -0.190 4.280 4.470 0.000 0.000 0.231 120 S C 2.212 176.794 174.600 -0.031 0.000 1.022 120 S CA 1.619 59.797 58.200 -0.037 0.000 0.983 120 S CB -0.387 62.812 63.200 -0.001 0.000 0.803 120 S HN 0.835 nan 8.310 nan 0.000 0.480 121 S N 1.576 117.262 115.700 -0.022 0.000 2.402 121 S HA -0.026 4.445 4.470 0.000 0.000 0.229 121 S C 1.818 176.396 174.600 -0.037 0.000 1.021 121 S CA 0.865 59.056 58.200 -0.016 0.000 0.974 121 S CB -0.491 62.711 63.200 0.003 0.000 0.800 121 S HN 0.395 nan 8.310 nan 0.000 0.484 122 M N 1.069 120.628 119.600 -0.069 0.000 2.086 122 M HA -0.058 4.422 4.480 0.000 0.000 0.261 122 M C 2.288 178.538 176.300 -0.082 0.000 1.067 122 M CA 1.529 56.772 55.300 -0.096 0.000 1.116 122 M CB -0.647 31.852 32.600 -0.168 0.000 1.348 122 M HN 0.240 nan 8.290 nan 0.000 0.407 123 V N 0.182 120.049 119.914 -0.078 0.000 2.343 123 V HA -0.249 3.871 4.120 0.000 0.000 0.247 123 V C 2.295 178.369 176.094 -0.033 0.000 1.051 123 V CA 1.322 63.590 62.300 -0.054 0.000 1.036 123 V CB -0.647 31.150 31.823 -0.043 0.000 0.654 123 V HN 0.348 nan 8.190 nan 0.000 0.451 124 L N 0.107 121.315 121.223 -0.026 0.000 2.079 124 L HA -0.161 4.179 4.340 0.000 0.000 0.210 124 L C 2.571 179.432 176.870 -0.015 0.000 1.081 124 L CA 2.263 57.094 54.840 -0.015 0.000 0.752 124 L CB -1.373 40.680 42.059 -0.010 0.000 0.896 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 T N -1.399 113.143 114.554 -0.021 0.000 2.821 125 T HA -0.190 4.160 4.350 0.000 0.000 0.267 125 T C 1.939 176.629 174.700 -0.017 0.000 1.046 125 T CA 1.314 63.404 62.100 -0.017 0.000 1.139 125 T CB -0.023 68.832 68.868 -0.020 0.000 0.871 125 T HN 0.070 nan 8.240 nan 0.000 0.454 126 K N 1.178 121.563 120.400 -0.025 0.000 2.057 126 K HA 0.016 4.336 4.320 0.000 0.000 0.207 126 K C 2.108 178.702 176.600 -0.010 0.000 1.049 126 K CA 1.274 57.548 56.287 -0.021 0.000 0.931 126 K CB -0.389 32.092 32.500 -0.031 0.000 0.714 126 K HN 0.118 nan 8.250 nan 0.000 0.440 127 M N 0.985 120.579 119.600 -0.009 0.000 2.086 127 M HA -0.112 4.368 4.480 0.000 0.000 0.261 127 M C 2.106 178.405 176.300 -0.002 0.000 1.067 127 M CA 1.687 56.984 55.300 -0.005 0.000 1.116 127 M CB -1.050 31.547 32.600 -0.005 0.000 1.348 127 M HN 0.216 nan 8.290 nan 0.000 0.407 128 K N 0.987 121.386 120.400 -0.002 0.000 2.063 128 K HA -0.219 4.101 4.320 0.000 0.000 0.208 128 K C 1.840 178.446 176.600 0.010 0.000 1.048 128 K CA 1.972 58.261 56.287 0.003 0.000 0.928 128 K CB -0.089 32.411 32.500 0.001 0.000 0.713 128 K HN 0.578 nan 8.250 nan 0.000 0.442 129 E N 0.327 120.531 120.200 0.007 0.000 2.150 129 E HA -0.170 4.180 4.350 0.000 0.000 0.193 129 E C 2.026 178.640 176.600 0.022 0.000 0.985 129 E CA 1.004 57.412 56.400 0.012 0.000 0.814 129 E CB -0.323 29.380 29.700 0.006 0.000 0.752 129 E HN 0.370 nan 8.360 nan 0.000 0.466 130 I N 1.756 122.338 120.570 0.020 0.000 2.202 130 I HA -0.235 3.935 4.170 0.000 0.000 0.242 130 I C 2.732 178.883 176.117 0.056 0.000 1.091 130 I CA 1.111 62.430 61.300 0.031 0.000 1.368 130 I CB -0.345 37.663 38.000 0.014 0.000 1.058 130 I HN 0.235 nan 8.210 nan 0.000 0.410 131 A N 0.612 123.456 122.820 0.039 0.000 1.877 131 A HA -0.234 4.086 4.320 0.000 0.000 0.216 131 A C 2.205 179.848 177.584 0.098 0.000 1.186 131 A CA 1.769 53.841 52.037 0.058 0.000 0.620 131 A CB -0.668 18.347 19.000 0.025 0.000 0.822 131 A HN 0.442 nan 8.150 nan 0.000 0.443 132 E N -0.233 120.002 120.200 0.058 0.000 2.118 132 E HA -0.145 4.205 4.350 0.000 0.000 0.195 132 E C 2.280 178.907 176.600 0.044 0.000 0.992 132 E CA 0.968 57.395 56.400 0.044 0.000 0.804 132 E CB -0.315 29.399 29.700 0.024 0.000 0.741 132 E HN 0.627 nan 8.360 nan 0.000 0.458 133 A N 0.733 123.585 122.820 0.054 0.000 1.933 133 A HA -0.209 4.111 4.320 0.000 0.000 0.218 133 A C 2.007 179.618 177.584 0.045 0.000 1.175 133 A CA 1.331 53.393 52.037 0.042 0.000 0.628 133 A CB -0.636 18.393 19.000 0.048 0.000 0.814 133 A HN 0.393 nan 8.150 nan 0.000 0.444 134 Y N 0.298 120.590 120.300 -0.014 0.000 2.153 134 Y HA -0.018 4.532 4.550 -0.000 0.000 0.289 134 Y C 1.904 177.792 175.900 -0.020 0.000 1.127 134 Y CA 1.725 59.815 58.100 -0.017 0.000 1.131 134 Y CB -0.189 38.259 38.460 -0.020 0.000 0.995 134 Y HN 0.169 nan 8.280 nan 0.000 0.505 135 L N -0.177 121.098 121.223 0.088 0.000 2.376 135 L HA 0.033 4.373 4.340 0.000 0.000 0.219 135 L C 1.660 178.495 176.870 -0.059 0.000 1.133 135 L CA 0.888 55.734 54.840 0.010 0.000 0.816 135 L CB -1.056 41.051 42.059 0.079 0.000 0.933 135 L HN 0.572 nan 8.230 nan 0.000 0.449 136 G N 1.328 110.097 108.800 -0.052 0.000 2.249 136 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 136 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 136 G C -0.039 174.845 174.900 -0.026 0.000 1.036 136 G CA 0.927 45.998 45.100 -0.049 0.000 0.824 136 G HN 0.417 nan 8.290 nan 0.000 0.504 137 K N -0.584 119.810 120.400 -0.010 0.000 2.597 137 K HA 0.653 4.973 4.320 0.000 0.000 0.282 137 K C 0.226 176.829 176.600 0.005 0.000 0.975 137 K CA -0.011 56.273 56.287 -0.004 0.000 0.867 137 K CB 0.416 32.912 32.500 -0.006 0.000 1.465 137 K HN 0.550 nan 8.250 nan 0.000 0.417 138 T N 0.024 114.580 114.554 0.004 0.000 2.870 138 T HA 0.453 4.803 4.350 0.000 0.000 0.300 138 T C -0.040 174.664 174.700 0.008 0.000 0.989 138 T CA -0.662 61.442 62.100 0.006 0.000 1.139 138 T CB 0.617 69.488 68.868 0.005 0.000 0.920 138 T HN 0.225 nan 8.240 nan 0.000 0.537 139 V N 4.280 124.200 119.914 0.010 0.000 2.407 139 V HA 0.351 4.471 4.120 0.000 0.000 0.278 139 V C 0.852 176.949 176.094 0.006 0.000 1.037 139 V CA -0.339 61.967 62.300 0.009 0.000 0.900 139 V CB 1.200 33.030 31.823 0.012 0.000 0.983 139 V HN 1.204 nan 8.190 nan 0.000 0.459 140 T N 3.063 117.620 114.554 0.004 0.000 3.221 140 T HA 0.139 4.489 4.350 0.000 0.000 0.250 140 T C 0.601 175.302 174.700 0.001 0.000 0.988 140 T CA -0.008 62.094 62.100 0.003 0.000 1.163 140 T CB 0.114 68.983 68.868 0.003 0.000 1.098 140 T HN 0.641 nan 8.240 nan 0.000 0.422 141 N N 1.322 120.022 118.700 0.001 0.000 2.529 141 N HA 0.607 5.347 4.740 0.000 0.000 0.278 141 N C -0.757 174.750 175.510 -0.004 0.000 1.146 141 N CA -0.274 52.775 53.050 -0.002 0.000 0.980 141 N CB 1.022 39.508 38.487 -0.002 0.000 1.124 141 N HN 0.486 nan 8.380 nan 0.000 0.458 142 A N 1.020 123.835 122.820 -0.007 0.000 2.610 142 A HA 0.631 4.951 4.320 0.000 0.000 0.291 142 A C -1.510 176.064 177.584 -0.016 0.000 1.086 142 A CA -0.609 51.422 52.037 -0.011 0.000 0.677 142 A CB 1.187 20.182 19.000 -0.009 0.000 1.278 142 A HN 0.381 nan 8.150 nan 0.000 0.414 143 V N 1.117 121.017 119.914 -0.022 0.000 2.409 143 V HA 0.561 4.681 4.120 0.000 0.000 0.291 143 V C -0.510 175.565 176.094 -0.031 0.000 1.020 143 V CA -0.474 61.808 62.300 -0.029 0.000 0.848 143 V CB 1.418 33.218 31.823 -0.038 0.000 0.990 143 V HN 0.729 nan 8.190 nan 0.000 0.430 144 V N 3.887 123.782 119.914 -0.032 0.000 2.581 144 V HA 0.623 4.743 4.120 0.000 0.000 0.303 144 V C 0.414 176.476 176.094 -0.054 0.000 1.041 144 V CA -0.517 61.762 62.300 -0.035 0.000 0.907 144 V CB 2.289 34.099 31.823 -0.022 0.000 0.994 144 V HN 0.986 nan 8.190 nan 0.000 0.442 145 T N 1.256 115.768 114.554 -0.070 0.000 2.934 145 T HA 0.825 5.176 4.350 0.000 0.000 0.283 145 T C -0.622 173.983 174.700 -0.158 0.000 1.005 145 T CA -0.757 61.279 62.100 -0.108 0.000 1.041 145 T CB 1.985 70.790 68.868 -0.106 0.000 1.042 145 T HN 0.487 nan 8.240 nan 0.000 0.505 146 V N 2.077 121.848 119.914 -0.237 0.000 3.048 146 V HA 0.496 4.616 4.120 0.000 0.000 0.303 146 V C -2.612 173.143 176.094 -0.564 0.000 1.214 146 V CA -2.341 59.697 62.300 -0.437 0.000 0.984 146 V CB 2.755 34.402 31.823 -0.294 0.000 1.054 146 V HN 0.806 nan 8.190 nan 0.000 0.430 147 P HA 0.120 nan 4.420 nan 0.000 0.269 147 P C 0.249 177.176 177.300 -0.621 0.000 1.211 147 P CA 0.514 63.103 63.100 -0.852 0.000 0.781 147 P CB 0.626 31.459 31.700 -1.446 0.000 0.877 148 A N 1.855 124.438 122.820 -0.394 0.000 2.015 148 A HA -0.175 4.145 4.320 0.000 0.000 0.219 148 A C 1.502 179.044 177.584 -0.070 0.000 1.163 148 A CA 1.442 53.379 52.037 -0.167 0.000 0.646 148 A CB -1.562 17.407 19.000 -0.051 0.000 0.806 148 A HN 0.746 nan 8.150 nan 0.000 0.448 149 Y N -3.650 116.680 120.300 0.050 0.000 2.529 149 Y HA 0.493 5.044 4.550 0.001 0.000 0.290 149 Y C 0.015 176.070 175.900 0.260 0.000 1.177 149 Y CA -1.824 56.348 58.100 0.121 0.000 1.305 149 Y CB -0.770 37.747 38.460 0.095 0.000 1.047 149 Y HN 0.059 nan 8.280 nan 0.000 0.522 150 F N 4.022 123.859 119.950 -0.188 0.000 2.495 150 F HA 0.150 4.676 4.527 -0.001 0.000 0.365 150 F C 0.627 176.422 175.800 -0.008 0.000 1.090 150 F CA -1.435 56.519 58.000 -0.078 0.000 1.235 150 F CB 0.033 38.948 39.000 -0.142 0.000 1.119 150 F HN 0.287 nan 8.300 nan 0.000 0.562 151 N N 1.456 120.208 118.700 0.086 0.000 2.364 151 N HA 0.072 4.812 4.740 0.000 0.000 0.264 151 N C 0.505 176.028 175.510 0.022 0.000 1.263 151 N CA -0.390 52.686 53.050 0.043 0.000 0.959 151 N CB 0.321 38.814 38.487 0.010 0.000 1.204 151 N HN 0.374 nan 8.380 nan 0.000 0.550 152 D N -0.567 119.842 120.400 0.015 0.000 2.149 152 D HA -0.130 4.510 4.640 0.000 0.000 0.198 152 D C 1.463 177.757 176.300 -0.009 0.000 0.990 152 D CA 1.350 55.356 54.000 0.010 0.000 0.839 152 D CB -0.387 40.417 40.800 0.007 0.000 0.948 152 D HN 0.557 nan 8.370 nan 0.000 0.460 153 S N 0.801 116.482 115.700 -0.032 0.000 2.356 153 S HA -0.173 4.297 4.470 0.000 0.000 0.223 153 S C 1.979 176.534 174.600 -0.076 0.000 1.032 153 S CA 0.913 59.083 58.200 -0.050 0.000 1.005 153 S CB -0.265 62.900 63.200 -0.058 0.000 0.867 153 S HN 0.366 nan 8.310 nan 0.000 0.449 154 Q N 0.622 120.333 119.800 -0.149 0.000 2.124 154 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 154 Q C 2.402 178.399 176.000 -0.004 0.000 0.977 154 Q CA 1.107 56.753 55.803 -0.262 0.000 0.850 154 Q CB -0.156 28.071 28.738 -0.851 0.000 0.901 154 Q HN 0.443 nan 8.270 nan 0.000 0.429 155 R N 0.035 120.578 120.500 0.071 0.000 2.090 155 R HA -0.081 4.259 4.340 0.000 0.000 0.228 155 R C 2.372 178.704 176.300 0.053 0.000 1.110 155 R CA 0.761 56.929 56.100 0.114 0.000 0.973 155 R CB -0.073 30.280 30.300 0.088 0.000 0.869 155 R HN 0.244 nan 8.270 nan 0.000 0.440 156 Q N 0.552 120.364 119.800 0.019 0.000 2.030 156 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 156 Q C 2.172 178.174 176.000 0.002 0.000 0.986 156 Q CA 2.100 57.905 55.803 0.003 0.000 0.843 156 Q CB -0.237 28.494 28.738 -0.013 0.000 0.904 156 Q HN 0.348 nan 8.270 nan 0.000 0.420 157 A N -0.115 122.702 122.820 -0.004 0.000 1.933 157 A HA -0.163 4.157 4.320 0.000 0.000 0.218 157 A C 2.287 179.887 177.584 0.026 0.000 1.175 157 A CA 2.055 54.090 52.037 -0.003 0.000 0.628 157 A CB -0.781 18.209 19.000 -0.017 0.000 0.814 157 A HN 0.433 nan 8.150 nan 0.000 0.444 158 T N -0.518 114.070 114.554 0.057 0.000 2.777 158 T HA -0.116 4.234 4.350 0.000 0.000 0.266 158 T C 1.989 176.712 174.700 0.038 0.000 1.040 158 T CA 1.518 63.661 62.100 0.071 0.000 1.141 158 T CB -0.147 68.792 68.868 0.119 0.000 0.868 158 T HN 0.576 nan 8.240 nan 0.000 0.444 159 K N 0.817 121.234 120.400 0.029 0.000 2.057 159 K HA -0.174 4.146 4.320 0.000 0.000 0.207 159 K C 1.754 178.360 176.600 0.009 0.000 1.049 159 K CA 1.650 57.946 56.287 0.014 0.000 0.931 159 K CB -0.150 32.356 32.500 0.010 0.000 0.714 159 K HN 0.182 nan 8.250 nan 0.000 0.440 160 D N 0.471 120.875 120.400 0.007 0.000 2.117 160 D HA -0.136 4.504 4.640 0.000 0.000 0.197 160 D C 1.770 178.076 176.300 0.009 0.000 0.987 160 D CA 1.306 55.307 54.000 0.002 0.000 0.829 160 D CB -0.239 40.556 40.800 -0.009 0.000 0.961 160 D HN 0.345 nan 8.370 nan 0.000 0.460 161 A N 0.735 123.564 122.820 0.015 0.000 1.978 161 A HA -0.078 4.242 4.320 0.000 0.000 0.220 161 A C 2.333 179.924 177.584 0.012 0.000 1.170 161 A CA 2.128 54.175 52.037 0.018 0.000 0.636 161 A CB -0.947 18.066 19.000 0.022 0.000 0.810 161 A HN 0.321 nan 8.150 nan 0.000 0.448 162 G N -0.580 108.226 108.800 0.010 0.000 2.394 162 G HA2 -0.128 3.833 3.960 0.000 0.000 0.215 162 G HA3 -0.128 3.833 3.960 0.000 0.000 0.215 162 G C 1.767 176.670 174.900 0.006 0.000 1.165 162 G CA 1.897 47.001 45.100 0.006 0.000 0.784 162 G HN 0.659 nan 8.290 nan 0.000 0.535 163 T N 0.624 115.182 114.554 0.006 0.000 2.708 163 T HA -0.157 4.193 4.350 0.000 0.000 0.266 163 T C 2.502 177.207 174.700 0.010 0.000 1.037 163 T CA 1.361 63.464 62.100 0.006 0.000 1.146 163 T CB -0.446 68.425 68.868 0.005 0.000 0.865 163 T HN 0.541 nan 8.240 nan 0.000 0.435 164 I N -0.117 120.461 120.570 0.014 0.000 2.916 164 I HA 0.286 4.456 4.170 0.000 0.000 0.267 164 I C 2.267 178.395 176.117 0.017 0.000 1.263 164 I CA 0.974 62.286 61.300 0.020 0.000 1.471 164 I CB -0.492 37.526 38.000 0.031 0.000 1.089 164 I HN 0.279 nan 8.210 nan 0.000 0.468 165 A N 1.143 123.970 122.820 0.011 0.000 2.275 165 A HA 0.451 4.771 4.320 0.000 0.000 0.212 165 A C 1.849 179.437 177.584 0.006 0.000 1.201 165 A CA 0.526 52.566 52.037 0.006 0.000 0.843 165 A CB -0.574 18.426 19.000 0.001 0.000 0.873 165 A HN 0.847 nan 8.150 nan 0.000 0.492 166 G N -1.648 107.156 108.800 0.007 0.000 2.141 166 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 166 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 166 G C -0.206 174.696 174.900 0.004 0.000 0.982 166 G CA 0.237 45.341 45.100 0.007 0.000 0.662 166 G HN 0.353 nan 8.290 nan 0.000 0.527 167 L N 1.190 122.415 121.223 0.003 0.000 2.307 167 L HA 0.482 4.822 4.340 0.000 0.000 0.282 167 L C 0.392 177.262 176.870 0.001 0.000 1.051 167 L CA -1.124 53.716 54.840 0.001 0.000 0.804 167 L CB 1.513 43.572 42.059 -0.000 0.000 1.197 167 L HN 0.261 nan 8.230 nan 0.000 0.431 168 N N 3.429 122.129 118.700 -0.000 0.000 2.645 168 N HA 0.092 4.832 4.740 0.000 0.000 0.233 168 N C -1.044 174.464 175.510 -0.003 0.000 1.058 168 N CA -0.351 52.699 53.050 -0.001 0.000 0.942 168 N CB 0.788 39.275 38.487 -0.000 0.000 1.210 168 N HN 0.302 nan 8.380 nan 0.000 0.512 169 V N 5.546 125.458 119.914 -0.003 0.000 2.390 169 V HA -0.033 4.087 4.120 0.000 0.000 0.260 169 V C 1.819 177.909 176.094 -0.008 0.000 1.043 169 V CA -0.244 62.053 62.300 -0.006 0.000 1.047 169 V CB 0.372 32.193 31.823 -0.005 0.000 1.066 169 V HN 0.611 nan 8.190 nan 0.000 0.481 170 L N 3.902 125.119 121.223 -0.011 0.000 2.083 170 L HA 0.039 4.379 4.340 0.000 0.000 0.209 170 L C 1.209 178.070 176.870 -0.015 0.000 1.083 170 L CA 1.594 56.426 54.840 -0.012 0.000 0.752 170 L CB -0.656 41.394 42.059 -0.015 0.000 0.899 170 L HN 0.783 nan 8.230 nan 0.000 0.433 171 R N -1.696 118.793 120.500 -0.019 0.000 2.739 171 R HA 0.372 4.712 4.340 0.000 0.000 0.266 171 R C -1.862 174.420 176.300 -0.028 0.000 1.044 171 R CA -0.539 55.547 56.100 -0.022 0.000 0.885 171 R CB 0.895 31.178 30.300 -0.028 0.000 1.260 171 R HN -0.205 nan 8.270 nan 0.000 0.477 172 I N 5.822 126.375 120.570 -0.028 0.000 2.330 172 I HA 0.407 4.577 4.170 0.000 0.000 0.289 172 I C 0.162 176.246 176.117 -0.055 0.000 1.001 172 I CA -0.539 60.739 61.300 -0.036 0.000 1.193 172 I CB 1.016 39.007 38.000 -0.017 0.000 1.345 172 I HN 0.590 nan 8.210 nan 0.000 0.461 173 I N 3.772 124.294 120.570 -0.080 0.000 2.740 173 I HA 0.590 4.760 4.170 0.000 0.000 0.303 173 I C -0.197 175.838 176.117 -0.137 0.000 1.044 173 I CA -0.884 60.351 61.300 -0.109 0.000 1.064 173 I CB 2.035 39.961 38.000 -0.125 0.000 1.249 173 I HN 0.267 nan 8.210 nan 0.000 0.433 174 N N 3.575 122.180 118.700 -0.158 0.000 2.441 174 N HA 0.047 4.787 4.740 0.000 0.000 0.251 174 N C 0.579 175.981 175.510 -0.179 0.000 1.242 174 N CA 0.009 52.952 53.050 -0.179 0.000 0.898 174 N CB 0.885 39.276 38.487 -0.160 0.000 1.100 174 N HN 0.699 nan 8.380 nan 0.000 0.443 175 E N 1.538 121.628 120.200 -0.183 0.000 2.077 175 E HA -0.131 4.219 4.350 0.000 0.000 0.193 175 E C -0.808 175.731 176.600 -0.103 0.000 0.989 175 E CA 1.013 57.329 56.400 -0.140 0.000 0.800 175 E CB -0.581 29.032 29.700 -0.146 0.000 0.746 175 E HN 0.588 nan 8.360 nan 0.000 0.452 176 P HA -0.141 nan 4.420 nan 0.000 0.216 176 P C 1.253 178.505 177.300 -0.080 0.000 1.153 176 P CA 1.447 64.518 63.100 -0.048 0.000 0.848 176 P CB -0.058 31.626 31.700 -0.027 0.000 0.787 177 T N 0.255 114.689 114.554 -0.199 0.000 2.788 177 T HA -0.068 4.282 4.350 0.000 0.000 0.268 177 T C 2.073 176.569 174.700 -0.341 0.000 1.044 177 T CA 1.673 63.496 62.100 -0.461 0.000 1.139 177 T CB -0.748 67.737 68.868 -0.638 0.000 0.867 177 T HN 0.103 nan 8.240 nan 0.000 0.454 178 A N 1.252 123.953 122.820 -0.199 0.000 1.969 178 A HA 0.226 4.546 4.320 0.000 0.000 0.218 178 A C 2.600 180.160 177.584 -0.041 0.000 1.169 178 A CA 1.640 53.609 52.037 -0.113 0.000 0.635 178 A CB -0.913 18.036 19.000 -0.085 0.000 0.810 178 A HN 0.498 nan 8.150 nan 0.000 0.445 179 A N -0.157 122.653 122.820 -0.016 0.000 1.930 179 A HA 0.220 4.540 4.320 0.000 0.000 0.217 179 A C 2.459 180.121 177.584 0.130 0.000 1.175 179 A CA 1.843 53.910 52.037 0.050 0.000 0.627 179 A CB -0.857 18.190 19.000 0.079 0.000 0.815 179 A HN 0.948 nan 8.150 nan 0.000 0.443 180 A N 0.118 123.019 122.820 0.136 0.000 1.873 180 A HA -0.053 4.267 4.320 0.000 0.000 0.215 180 A C 2.070 179.795 177.584 0.235 0.000 1.186 180 A CA 1.455 53.639 52.037 0.245 0.000 0.616 180 A CB -0.612 18.640 19.000 0.421 0.000 0.823 180 A HN 0.476 nan 8.150 nan 0.000 0.442 181 I N -0.060 120.609 120.570 0.165 0.000 2.361 181 I HA -0.281 3.889 4.170 0.000 0.000 0.251 181 I C 2.877 179.046 176.117 0.086 0.000 1.133 181 I CA 0.902 62.285 61.300 0.138 0.000 1.413 181 I CB -0.283 37.752 38.000 0.058 0.000 1.073 181 I HN 0.365 nan 8.210 nan 0.000 0.424 182 A N 0.119 122.949 122.820 0.016 0.000 1.933 182 A HA -0.212 4.108 4.320 0.000 0.000 0.218 182 A C 1.909 179.300 177.584 -0.321 0.000 1.175 182 A CA 1.524 53.462 52.037 -0.166 0.000 0.628 182 A CB -0.784 17.972 19.000 -0.407 0.000 0.814 182 A HN 0.446 nan 8.150 nan 0.000 0.444 183 Y N -0.663 119.595 120.300 -0.071 0.000 2.490 183 Y HA 0.325 4.875 4.550 0.000 0.000 0.281 183 Y C 1.839 177.742 175.900 0.004 0.000 1.174 183 Y CA 0.127 58.194 58.100 -0.056 0.000 1.295 183 Y CB -0.148 38.285 38.460 -0.046 0.000 1.062 183 Y HN 0.458 nan 8.280 nan 0.000 0.522 184 G N 0.259 109.148 108.800 0.148 0.000 2.153 184 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 184 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 184 G C 0.814 175.782 174.900 0.113 0.000 0.994 184 G CA 0.492 45.664 45.100 0.121 0.000 0.698 184 G HN 0.441 nan 8.290 nan 0.000 0.521 185 L N 0.859 122.168 121.223 0.143 0.000 2.675 185 L HA 0.121 4.461 4.340 0.000 0.000 0.238 185 L C 2.140 179.030 176.870 0.034 0.000 1.155 185 L CA 1.049 55.944 54.840 0.091 0.000 0.881 185 L CB -0.208 41.917 42.059 0.109 0.000 1.008 185 L HN 0.499 nan 8.230 nan 0.000 0.443 186 D N -0.615 119.836 120.400 0.086 0.000 2.360 186 D HA -0.042 4.598 4.640 0.000 0.000 0.210 186 D C 0.537 176.827 176.300 -0.016 0.000 1.047 186 D CA -0.123 53.890 54.000 0.022 0.000 0.854 186 D CB 0.232 41.197 40.800 0.274 0.000 0.936 186 D HN 0.209 nan 8.370 nan 0.000 0.514 187 K N 1.180 121.583 120.400 0.005 0.000 2.355 187 K HA 0.141 4.461 4.320 0.000 0.000 0.270 187 K C 0.073 176.656 176.600 -0.029 0.000 1.003 187 K CA -0.037 56.250 56.287 -0.001 0.000 0.957 187 K CB 0.895 33.403 32.500 0.013 0.000 0.939 187 K HN -0.040 nan 8.250 nan 0.000 0.482 188 K N 1.725 122.111 120.400 -0.024 0.000 2.316 188 K HA 0.059 4.379 4.320 0.000 0.000 0.289 188 K C 0.499 177.083 176.600 -0.027 0.000 1.070 188 K CA -0.271 55.997 56.287 -0.032 0.000 0.928 188 K CB 0.676 33.162 32.500 -0.023 0.000 1.039 188 K HN 0.385 nan 8.250 nan 0.000 0.480 189 V N -0.227 119.666 119.914 -0.035 0.000 3.214 189 V HA 0.321 4.441 4.120 0.000 0.000 0.330 189 V C 0.718 176.792 176.094 -0.034 0.000 1.403 189 V CA -0.096 62.184 62.300 -0.033 0.000 1.143 189 V CB -0.228 31.571 31.823 -0.039 0.000 1.098 189 V HN 0.918 nan 8.190 nan 0.000 0.463 190 G N 0.300 109.082 108.800 -0.031 0.000 2.371 190 G HA2 0.240 4.200 3.960 0.000 0.000 0.299 190 G HA3 0.240 4.200 3.960 0.000 0.000 0.299 190 G C 0.169 175.051 174.900 -0.030 0.000 1.014 190 G CA 0.561 45.644 45.100 -0.027 0.000 1.097 190 G HN 2.246 nan 8.290 nan 0.000 0.512 191 A N -0.901 121.899 122.820 -0.033 0.000 2.581 191 A HA 0.699 5.020 4.320 0.000 0.000 0.294 191 A C -0.406 177.165 177.584 -0.021 0.000 1.035 191 A CA -0.206 51.813 52.037 -0.031 0.000 0.684 191 A CB 0.662 19.632 19.000 -0.051 0.000 1.282 191 A HN 0.527 nan 8.150 nan 0.000 0.417 192 E N 0.273 120.476 120.200 0.005 0.000 2.316 192 E HA 0.412 4.763 4.350 0.000 0.000 0.275 192 E C -0.046 176.621 176.600 0.111 0.000 1.029 192 E CA -0.230 56.190 56.400 0.032 0.000 0.871 192 E CB 0.705 30.431 29.700 0.044 0.000 1.022 192 E HN 0.516 nan 8.360 nan 0.000 0.418 193 R N 3.253 123.813 120.500 0.100 0.000 2.513 193 R HA 0.275 4.615 4.340 0.000 0.000 0.301 193 R C -1.278 175.067 176.300 0.075 0.000 0.968 193 R CA -0.484 55.770 56.100 0.258 0.000 0.872 193 R CB 0.884 31.271 30.300 0.144 0.000 1.177 193 R HN 0.428 nan 8.270 nan 0.000 0.444 194 N N 2.694 121.320 118.700 -0.123 0.000 2.425 194 N HA 0.318 5.059 4.740 0.000 0.000 0.268 194 N C -1.312 174.106 175.510 -0.153 0.000 0.991 194 N CA -0.683 52.243 53.050 -0.207 0.000 0.931 194 N CB 2.236 40.519 38.487 -0.340 0.000 1.130 194 N HN 0.167 nan 8.380 nan 0.000 0.493 195 V N 2.819 122.701 119.914 -0.053 0.000 2.628 195 V HA 0.412 4.533 4.120 0.000 0.000 0.306 195 V C -0.282 175.802 176.094 -0.016 0.000 1.045 195 V CA -0.871 61.413 62.300 -0.027 0.000 0.905 195 V CB 1.881 33.726 31.823 0.036 0.000 0.997 195 V HN 0.515 nan 8.190 nan 0.000 0.436 196 L N 5.311 126.506 121.223 -0.047 0.000 2.313 196 L HA 0.612 4.952 4.340 0.000 0.000 0.283 196 L C -0.963 175.924 176.870 0.028 0.000 1.013 196 L CA -0.358 54.476 54.840 -0.009 0.000 0.816 196 L CB 1.056 43.081 42.059 -0.055 0.000 1.236 196 L HN 0.456 nan 8.230 nan 0.000 0.419 197 I N 5.382 125.997 120.570 0.075 0.000 2.339 197 I HA 0.215 4.385 4.170 0.000 0.000 0.290 197 I C -0.704 175.512 176.117 0.165 0.000 0.994 197 I CA -0.202 61.159 61.300 0.102 0.000 1.191 197 I CB 1.087 39.129 38.000 0.070 0.000 1.343 197 I HN 0.526 nan 8.210 nan 0.000 0.458 198 F N 6.266 126.247 119.950 0.051 0.000 2.325 198 F HA 0.362 4.889 4.527 0.000 0.000 0.369 198 F C -0.122 175.773 175.800 0.159 0.000 1.095 198 F CA -0.490 57.582 58.000 0.121 0.000 1.082 198 F CB 0.571 39.654 39.000 0.139 0.000 1.289 198 F HN 0.360 nan 8.300 nan 0.000 0.462 199 D N 6.531 126.901 120.400 -0.050 0.000 2.454 199 D HA 0.231 4.871 4.640 0.000 0.000 0.225 199 D C -1.528 174.818 176.300 0.076 0.000 1.081 199 D CA -0.249 53.766 54.000 0.025 0.000 0.864 199 D CB 1.198 42.006 40.800 0.014 0.000 1.040 199 D HN 0.494 nan 8.370 nan 0.000 0.517 200 L N 4.631 125.906 121.223 0.087 0.000 2.337 200 L HA 0.642 4.982 4.340 0.000 0.000 0.269 200 L C 0.390 177.320 176.870 0.101 0.000 1.018 200 L CA -0.293 54.602 54.840 0.093 0.000 0.876 200 L CB 1.150 43.182 42.059 -0.044 0.000 1.236 200 L HN 0.375 nan 8.230 nan 0.000 0.436 201 G N 2.031 110.889 108.800 0.097 0.000 2.882 201 G HA2 0.400 4.360 3.960 0.000 0.000 0.164 201 G HA3 0.400 4.360 3.960 0.000 0.000 0.164 201 G C 0.725 175.671 174.900 0.077 0.000 1.429 201 G CA 0.034 45.189 45.100 0.092 0.000 1.059 201 G HN 0.625 nan 8.290 nan 0.000 0.581 202 G N -1.145 107.723 108.800 0.113 0.000 2.408 202 G HA2 0.312 4.273 3.960 0.000 0.000 0.215 202 G HA3 0.312 4.273 3.960 0.000 0.000 0.215 202 G C 1.115 176.046 174.900 0.051 0.000 1.156 202 G CA 1.494 46.663 45.100 0.116 0.000 0.793 202 G HN 1.233 nan 8.290 nan 0.000 0.535 203 G N -0.894 107.945 108.800 0.066 0.000 3.738 203 G HA2 0.383 4.343 3.960 0.000 0.000 0.241 203 G HA3 0.383 4.343 3.960 0.000 0.000 0.241 203 G C 0.165 175.087 174.900 0.036 0.000 1.068 203 G CA 0.779 45.907 45.100 0.047 0.000 0.899 203 G HN 0.648 nan 8.290 nan 0.000 0.519 204 T N -1.705 112.886 114.554 0.061 0.000 2.893 204 T HA 0.706 5.056 4.350 0.000 0.000 0.291 204 T C -1.675 173.118 174.700 0.155 0.000 1.028 204 T CA -0.939 61.209 62.100 0.080 0.000 0.995 204 T CB 2.734 71.658 68.868 0.093 0.000 1.051 204 T HN 0.117 nan 8.240 nan 0.000 0.470 205 F N 1.794 121.712 119.950 -0.054 0.000 2.507 205 F HA 0.756 5.283 4.527 0.000 0.000 0.328 205 F C -0.704 175.043 175.800 -0.089 0.000 1.136 205 F CA -1.162 56.778 58.000 -0.100 0.000 0.930 205 F CB 1.938 40.877 39.000 -0.102 0.000 1.166 205 F HN 0.781 nan 8.300 nan 0.000 0.436 206 S N 5.166 120.643 115.700 -0.371 0.000 2.619 206 S HA 0.778 5.248 4.470 0.000 0.000 0.280 206 S C -1.935 172.394 174.600 -0.452 0.000 1.150 206 S CA -0.469 57.497 58.200 -0.391 0.000 0.978 206 S CB 1.290 64.453 63.200 -0.061 0.000 1.041 206 S HN 0.436 nan 8.310 nan 0.000 0.485 207 V N 4.314 123.967 119.914 -0.434 0.000 2.409 207 V HA 0.643 4.763 4.120 0.000 0.000 0.291 207 V C -0.357 175.690 176.094 -0.079 0.000 1.020 207 V CA -0.494 61.672 62.300 -0.224 0.000 0.848 207 V CB 1.581 33.285 31.823 -0.198 0.000 0.990 207 V HN 0.883 nan 8.190 nan 0.000 0.430 208 S N 5.598 121.293 115.700 -0.008 0.000 2.521 208 S HA 0.687 5.157 4.470 0.000 0.000 0.295 208 S C -0.568 174.060 174.600 0.047 0.000 1.098 208 S CA -0.482 57.731 58.200 0.021 0.000 0.999 208 S CB 1.746 64.959 63.200 0.021 0.000 1.034 208 S HN 0.542 nan 8.310 nan 0.000 0.483 209 I N 3.565 124.165 120.570 0.050 0.000 2.328 209 I HA 0.359 4.529 4.170 0.000 0.000 0.287 209 I C -0.899 175.253 176.117 0.059 0.000 1.012 209 I CA -0.447 60.884 61.300 0.052 0.000 1.195 209 I CB 0.822 38.853 38.000 0.051 0.000 1.350 209 I HN 0.334 nan 8.210 nan 0.000 0.464 210 L N 5.851 127.118 121.223 0.073 0.000 2.325 210 L HA 0.550 4.890 4.340 0.000 0.000 0.278 210 L C -0.100 176.804 176.870 0.057 0.000 1.023 210 L CA -0.500 54.407 54.840 0.113 0.000 0.811 210 L CB 1.853 44.051 42.059 0.232 0.000 1.249 210 L HN 0.457 nan 8.230 nan 0.000 0.431 211 T N 3.802 118.382 114.554 0.044 0.000 2.770 211 T HA 0.605 4.956 4.350 0.000 0.000 0.283 211 T C -0.225 174.435 174.700 -0.066 0.000 0.988 211 T CA -0.234 61.861 62.100 -0.009 0.000 0.957 211 T CB 0.878 69.748 68.868 0.003 0.000 0.930 211 T HN 0.267 nan 8.240 nan 0.000 0.443 212 I N 3.092 123.575 120.570 -0.144 0.000 2.389 212 I HA 0.498 4.668 4.170 0.000 0.000 0.288 212 I C 0.034 176.046 176.117 -0.176 0.000 0.999 212 I CA -0.645 60.472 61.300 -0.304 0.000 1.129 212 I CB 1.695 39.378 38.000 -0.528 0.000 1.288 212 I HN 0.542 nan 8.210 nan 0.000 0.444 213 E N 5.051 125.161 120.200 -0.150 0.000 2.263 213 E HA 0.252 4.602 4.350 0.000 0.000 0.268 213 E C -0.834 175.717 176.600 -0.080 0.000 0.884 213 E CA -0.423 55.926 56.400 -0.086 0.000 0.766 213 E CB 1.151 30.824 29.700 -0.044 0.000 1.196 213 E HN 0.591 nan 8.360 nan 0.000 0.416 214 D N 3.332 123.692 120.400 -0.068 0.000 2.911 214 D HA -0.226 4.414 4.640 0.000 0.000 0.227 214 D C 0.728 176.997 176.300 -0.050 0.000 1.164 214 D CA 2.396 56.367 54.000 -0.048 0.000 0.782 214 D CB -1.001 39.783 40.800 -0.027 0.000 1.094 214 D HN 0.924 nan 8.370 nan 0.000 0.425 215 G N -1.888 106.854 108.800 -0.096 0.000 2.213 215 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 215 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 215 G C 0.256 175.119 174.900 -0.061 0.000 0.991 215 G CA 0.048 45.100 45.100 -0.079 0.000 0.629 215 G HN 0.437 nan 8.290 nan 0.000 0.517 216 I N 2.004 122.536 120.570 -0.064 0.000 2.371 216 I HA 0.588 4.758 4.170 0.000 0.000 0.290 216 I C 0.420 176.515 176.117 -0.038 0.000 1.028 216 I CA -0.918 60.395 61.300 0.021 0.000 1.345 216 I CB 0.464 38.479 38.000 0.025 0.000 1.407 216 I HN 0.038 nan 8.210 nan 0.000 0.501 217 F N 4.252 124.208 119.950 0.009 0.000 2.370 217 F HA 0.490 5.018 4.527 0.001 0.000 0.319 217 F C 0.643 176.449 175.800 0.010 0.000 1.129 217 F CA -0.409 57.597 58.000 0.010 0.000 1.109 217 F CB 0.732 39.736 39.000 0.007 0.000 1.262 217 F HN 0.394 nan 8.300 nan 0.000 0.534 218 E N 0.936 121.261 120.200 0.209 0.000 2.404 218 E HA 0.273 4.624 4.350 0.000 0.000 0.298 218 E C -1.944 174.722 176.600 0.110 0.000 0.908 218 E CA -0.338 56.133 56.400 0.120 0.000 0.808 218 E CB 1.415 31.155 29.700 0.067 0.000 1.380 218 E HN 0.371 nan 8.360 nan 0.000 0.392 219 V N 6.165 126.138 119.914 0.097 0.000 2.390 219 V HA 0.048 4.168 4.120 0.000 0.000 0.260 219 V C 1.360 177.490 176.094 0.060 0.000 1.043 219 V CA 0.377 62.723 62.300 0.077 0.000 1.047 219 V CB 0.468 32.327 31.823 0.059 0.000 1.066 219 V HN 0.655 nan 8.190 nan 0.000 0.481 220 K N 1.998 122.431 120.400 0.055 0.000 2.228 220 K HA 0.084 4.404 4.320 0.000 0.000 0.202 220 K C 0.838 177.462 176.600 0.040 0.000 1.051 220 K CA 0.648 56.960 56.287 0.043 0.000 0.960 220 K CB 0.314 32.835 32.500 0.035 0.000 0.743 220 K HN 0.626 nan 8.250 nan 0.000 0.458 221 S N -0.345 115.380 115.700 0.042 0.000 2.567 221 S HA 0.318 4.788 4.470 0.000 0.000 0.270 221 S C -1.610 173.010 174.600 0.034 0.000 1.152 221 S CA -0.759 57.463 58.200 0.037 0.000 0.835 221 S CB 1.878 65.100 63.200 0.037 0.000 1.115 221 S HN 0.206 nan 8.310 nan 0.000 0.459 222 T N 0.022 114.589 114.554 0.023 0.000 2.932 222 T HA 0.916 5.266 4.350 0.000 0.000 0.318 222 T C -0.570 174.112 174.700 -0.029 0.000 1.265 222 T CA -0.176 61.928 62.100 0.007 0.000 1.036 222 T CB 0.986 69.881 68.868 0.044 0.000 1.209 222 T HN 1.648 nan 8.240 nan 0.000 0.484 223 A N 0.233 123.002 122.820 -0.085 0.000 2.536 223 A HA 1.075 5.395 4.320 0.000 0.000 0.293 223 A C 0.091 177.519 177.584 -0.259 0.000 1.119 223 A CA -0.125 51.835 52.037 -0.129 0.000 0.654 223 A CB 0.929 19.874 19.000 -0.092 0.000 1.291 223 A HN 2.543 nan 8.150 nan 0.000 0.439 224 G N -0.763 107.870 108.800 -0.278 0.000 2.302 224 G HA2 0.492 4.452 3.960 0.000 0.000 0.264 224 G HA3 0.492 4.452 3.960 0.000 0.000 0.264 224 G C -2.238 172.567 174.900 -0.158 0.000 1.335 224 G CA 0.272 45.104 45.100 -0.446 0.000 0.982 224 G HN 1.414 nan 8.290 nan 0.000 0.473 225 D N -0.831 119.539 120.400 -0.050 0.000 2.890 225 D HA 0.532 5.172 4.640 0.000 0.000 0.233 225 D C 1.413 177.727 176.300 0.024 0.000 1.306 225 D CA 0.475 54.505 54.000 0.050 0.000 0.929 225 D CB 1.492 42.396 40.800 0.173 0.000 1.512 225 D HN 0.732 nan 8.370 nan 0.000 0.568 226 T N 0.041 114.554 114.554 -0.067 0.000 3.113 226 T HA -0.060 4.290 4.350 0.000 0.000 0.263 226 T C 0.681 175.146 174.700 -0.390 0.000 1.143 226 T CA 0.899 62.882 62.100 -0.196 0.000 1.090 226 T CB -0.171 68.538 68.868 -0.266 0.000 0.922 226 T HN 0.450 nan 8.240 nan 0.000 0.521 227 H N 0.256 119.350 119.070 0.040 0.000 2.591 227 H HA 0.456 5.012 4.556 0.000 0.000 0.241 227 H C -0.688 174.643 175.328 0.004 0.000 1.292 227 H CA -0.491 55.569 56.048 0.020 0.000 1.022 227 H CB 0.400 30.156 29.762 -0.010 0.000 1.875 227 H HN 0.250 nan 8.280 nan 0.000 0.570 228 L N 0.800 122.066 121.223 0.071 0.000 2.476 228 L HA 0.662 5.003 4.340 0.000 0.000 0.269 228 L C -0.735 176.095 176.870 -0.067 0.000 0.965 228 L CA -0.146 54.699 54.840 0.007 0.000 0.845 228 L CB 1.710 43.815 42.059 0.077 0.000 1.259 228 L HN 0.502 nan 8.230 nan 0.000 0.403 229 G N 1.968 110.619 108.800 -0.248 0.000 2.554 229 G HA2 0.366 4.327 3.960 0.000 0.000 0.306 229 G HA3 0.366 4.327 3.960 0.000 0.000 0.306 229 G C 0.395 174.915 174.900 -0.633 0.000 1.320 229 G CA 0.030 44.958 45.100 -0.287 0.000 0.800 229 G HN 0.672 nan 8.290 nan 0.000 0.481 230 G N -0.625 107.967 108.800 -0.348 0.000 2.479 230 G HA2 -0.049 3.911 3.960 0.000 0.000 0.220 230 G HA3 -0.049 3.911 3.960 0.000 0.000 0.220 230 G C 1.162 175.959 174.900 -0.172 0.000 1.115 230 G CA 1.563 46.514 45.100 -0.248 0.000 0.757 230 G HN 0.639 nan 8.290 nan 0.000 0.560 231 E N 0.419 120.535 120.200 -0.140 0.000 2.152 231 E HA -0.069 4.281 4.350 0.000 0.000 0.192 231 E C 1.916 178.473 176.600 -0.071 0.000 0.983 231 E CA 1.018 57.392 56.400 -0.043 0.000 0.818 231 E CB -0.045 29.652 29.700 -0.004 0.000 0.758 231 E HN 0.451 nan 8.360 nan 0.000 0.467 232 D N 0.096 120.365 120.400 -0.218 0.000 2.178 232 D HA -0.133 4.507 4.640 0.000 0.000 0.202 232 D C 1.324 177.630 176.300 0.008 0.000 0.974 232 D CA 0.825 54.737 54.000 -0.146 0.000 0.841 232 D CB -0.039 40.635 40.800 -0.211 0.000 0.953 232 D HN 0.118 nan 8.370 nan 0.000 0.478 233 F N 1.241 121.245 119.950 0.091 0.000 2.206 233 F HA -0.033 4.494 4.527 0.001 0.000 0.298 233 F C 1.986 177.894 175.800 0.181 0.000 1.090 233 F CA 0.503 58.574 58.000 0.118 0.000 1.323 233 F CB -0.818 38.351 39.000 0.282 0.000 1.028 233 F HN -0.093 nan 8.300 nan 0.000 0.492 234 D N 0.204 120.789 120.400 0.308 0.000 2.117 234 D HA -0.152 4.488 4.640 0.000 0.000 0.197 234 D C 1.880 178.299 176.300 0.199 0.000 0.987 234 D CA 1.061 55.210 54.000 0.248 0.000 0.829 234 D CB -0.549 40.351 40.800 0.167 0.000 0.961 234 D HN 0.180 nan 8.370 nan 0.000 0.460 235 N N 0.952 119.734 118.700 0.137 0.000 2.104 235 N HA -0.127 4.614 4.740 0.000 0.000 0.190 235 N C 1.779 177.353 175.510 0.106 0.000 1.024 235 N CA 0.678 53.789 53.050 0.102 0.000 0.853 235 N CB -0.179 38.340 38.487 0.054 0.000 1.008 235 N HN 0.170 nan 8.380 nan 0.000 0.424 236 R N 0.602 121.164 120.500 0.103 0.000 2.096 236 R HA 0.023 4.363 4.340 0.000 0.000 0.235 236 R C 2.215 178.568 176.300 0.088 0.000 1.127 236 R CA 0.812 56.947 56.100 0.057 0.000 0.968 236 R CB -0.515 29.781 30.300 -0.007 0.000 0.861 236 R HN 0.396 nan 8.270 nan 0.000 0.440 237 M N -0.084 119.618 119.600 0.170 0.000 2.086 237 M HA -0.147 4.333 4.480 0.000 0.000 0.261 237 M C 2.380 178.852 176.300 0.287 0.000 1.067 237 M CA 1.366 56.801 55.300 0.225 0.000 1.116 237 M CB -0.337 32.490 32.600 0.379 0.000 1.348 237 M HN -0.115 nan 8.290 nan 0.000 0.407 238 V N 1.178 121.262 119.914 0.283 0.000 2.233 238 V HA -0.336 3.784 4.120 0.000 0.000 0.247 238 V C 1.679 177.891 176.094 0.198 0.000 1.050 238 V CA 2.477 64.940 62.300 0.273 0.000 1.010 238 V CB -1.063 30.864 31.823 0.174 0.000 0.637 238 V HN 0.526 nan 8.190 nan 0.000 0.444 239 N N -0.744 118.031 118.700 0.125 0.000 2.137 239 N HA -0.263 4.477 4.740 0.000 0.000 0.190 239 N C 1.827 177.380 175.510 0.072 0.000 1.017 239 N CA 1.578 54.675 53.050 0.078 0.000 0.859 239 N CB -0.326 38.191 38.487 0.051 0.000 1.002 239 N HN 0.716 nan 8.380 nan 0.000 0.428 240 H N -0.332 118.709 119.070 -0.049 0.000 2.357 240 H HA -0.035 4.521 4.556 0.000 0.000 0.301 240 H C 1.318 176.566 175.328 -0.132 0.000 1.082 240 H CA 1.559 57.507 56.048 -0.167 0.000 1.342 240 H CB -0.196 29.356 29.762 -0.349 0.000 1.389 240 H HN 0.156 nan 8.280 nan 0.000 0.511 241 F N -0.178 119.790 119.950 0.029 0.000 2.367 241 F HA 0.065 4.592 4.527 0.000 0.000 0.298 241 F C 2.370 178.215 175.800 0.075 0.000 1.094 241 F CA 0.491 58.551 58.000 0.099 0.000 1.409 241 F CB -0.345 38.860 39.000 0.341 0.000 1.064 241 F HN 0.194 nan 8.300 nan 0.000 0.528 242 I N -0.305 120.366 120.570 0.170 0.000 2.286 242 I HA -0.314 3.856 4.170 0.000 0.000 0.248 242 I C 2.553 178.697 176.117 0.046 0.000 1.115 242 I CA 1.239 62.565 61.300 0.044 0.000 1.392 242 I CB -0.538 37.466 38.000 0.008 0.000 1.065 242 I HN 0.098 nan 8.210 nan 0.000 0.418 243 A N 0.066 122.901 122.820 0.025 0.000 1.897 243 A HA -0.239 4.081 4.320 0.000 0.000 0.215 243 A C 2.300 179.892 177.584 0.014 0.000 1.181 243 A CA 1.665 53.704 52.037 0.003 0.000 0.620 243 A CB -0.537 18.450 19.000 -0.023 0.000 0.821 243 A HN 0.481 nan 8.150 nan 0.000 0.443 244 E N -1.290 118.923 120.200 0.021 0.000 2.072 244 E HA -0.199 4.151 4.350 0.000 0.000 0.191 244 E C 1.761 178.443 176.600 0.138 0.000 0.985 244 E CA 1.160 57.613 56.400 0.089 0.000 0.801 244 E CB -0.269 29.548 29.700 0.194 0.000 0.750 244 E HN 0.558 nan 8.360 nan 0.000 0.452 245 F N 1.667 121.609 119.950 -0.013 0.000 2.126 245 F HA -0.176 4.352 4.527 0.000 0.000 0.299 245 F C 2.286 178.038 175.800 -0.081 0.000 1.096 245 F CA 1.713 59.611 58.000 -0.170 0.000 1.255 245 F CB 0.002 38.719 39.000 -0.471 0.000 0.997 245 F HN -0.105 nan 8.300 nan 0.000 0.479 246 K N -0.293 120.165 120.400 0.098 0.000 2.147 246 K HA -0.176 4.144 4.320 0.000 0.000 0.205 246 K C 2.289 178.863 176.600 -0.044 0.000 1.049 246 K CA 1.202 57.510 56.287 0.035 0.000 0.936 246 K CB -0.022 32.498 32.500 0.033 0.000 0.722 246 K HN 0.255 nan 8.250 nan 0.000 0.446 247 R N 0.324 120.788 120.500 -0.061 0.000 2.055 247 R HA -0.072 4.268 4.340 0.000 0.000 0.228 247 R C 2.229 178.432 176.300 -0.160 0.000 1.143 247 R CA 1.515 57.568 56.100 -0.080 0.000 0.945 247 R CB -0.078 30.192 30.300 -0.050 0.000 0.841 247 R HN 0.073 nan 8.270 nan 0.000 0.429 248 K N -0.524 119.708 120.400 -0.281 0.000 2.057 248 K HA -0.131 4.189 4.320 0.000 0.000 0.206 248 K C 1.181 177.375 176.600 -0.677 0.000 1.050 248 K CA 1.469 57.448 56.287 -0.513 0.000 0.935 248 K CB -0.031 32.039 32.500 -0.716 0.000 0.715 248 K HN 0.427 nan 8.250 nan 0.000 0.439 249 H N 0.426 119.298 119.070 -0.330 0.000 2.674 249 H HA 0.150 4.706 4.556 0.000 0.000 0.274 249 H C -0.608 174.626 175.328 -0.157 0.000 1.121 249 H CA -0.516 55.338 56.048 -0.322 0.000 1.132 249 H CB 0.611 29.977 29.762 -0.660 0.000 1.606 249 H HN 0.021 nan 8.280 nan 0.000 0.558 250 K N 0.638 121.010 120.400 -0.046 0.000 3.213 250 K HA -0.271 4.049 4.320 0.000 0.000 0.266 250 K C -0.954 175.688 176.600 0.069 0.000 0.911 250 K CA 0.801 57.095 56.287 0.010 0.000 0.684 250 K CB -1.818 30.686 32.500 0.008 0.000 1.402 250 K HN 0.284 nan 8.250 nan 0.000 0.465 251 K N 0.896 121.367 120.400 0.118 0.000 2.482 251 K HA 0.289 4.609 4.320 0.000 0.000 0.251 251 K C -1.596 175.049 176.600 0.075 0.000 0.936 251 K CA -0.614 55.769 56.287 0.160 0.000 0.791 251 K CB 1.811 34.520 32.500 0.349 0.000 1.213 251 K HN 0.290 nan 8.250 nan 0.000 0.428 252 D N 3.001 123.362 120.400 -0.065 0.000 2.373 252 D HA 0.173 4.813 4.640 0.000 0.000 0.227 252 D C 0.665 176.727 176.300 -0.398 0.000 1.091 252 D CA -0.502 53.409 54.000 -0.147 0.000 0.840 252 D CB 0.579 41.337 40.800 -0.070 0.000 1.060 252 D HN 0.588 nan 8.370 nan 0.000 0.502 253 I N 0.781 121.017 120.570 -0.557 0.000 3.810 253 I HA 0.116 4.286 4.170 0.000 0.000 0.322 253 I C 0.969 176.888 176.117 -0.331 0.000 1.288 253 I CA -0.277 60.560 61.300 -0.772 0.000 1.143 253 I CB 0.175 37.631 38.000 -0.907 0.000 1.012 253 I HN 0.118 nan 8.210 nan 0.000 0.423 254 S N 2.606 118.186 115.700 -0.201 0.000 2.365 254 S HA -0.227 4.243 4.470 0.000 0.000 0.225 254 S C 1.763 176.336 174.600 -0.045 0.000 1.039 254 S CA 2.360 60.504 58.200 -0.093 0.000 1.033 254 S CB -0.320 62.846 63.200 -0.056 0.000 0.887 254 S HN 0.752 nan 8.310 nan 0.000 0.447 255 E N 2.328 122.511 120.200 -0.028 0.000 2.110 255 E HA -0.092 4.258 4.350 0.000 0.000 0.193 255 E C 0.795 177.424 176.600 0.047 0.000 0.988 255 E CA 0.652 57.065 56.400 0.021 0.000 0.804 255 E CB -0.748 28.977 29.700 0.042 0.000 0.745 255 E HN 0.354 nan 8.360 nan 0.000 0.458 256 N N 1.464 120.205 118.700 0.070 0.000 2.434 256 N HA -0.012 4.728 4.740 0.000 0.000 0.273 256 N C -0.148 175.397 175.510 0.058 0.000 1.210 256 N CA 0.027 53.142 53.050 0.108 0.000 0.992 256 N CB 0.398 39.031 38.487 0.243 0.000 1.355 256 N HN -0.021 nan 8.380 nan 0.000 0.495 257 K N 2.328 122.761 120.400 0.056 0.000 2.127 257 K HA -0.190 4.130 4.320 0.000 0.000 0.208 257 K C 1.808 178.439 176.600 0.052 0.000 1.047 257 K CA 1.287 57.606 56.287 0.053 0.000 0.927 257 K CB -0.039 32.499 32.500 0.064 0.000 0.716 257 K HN 0.482 nan 8.250 nan 0.000 0.450 258 R N 0.430 120.962 120.500 0.054 0.000 2.075 258 R HA -0.061 4.279 4.340 0.000 0.000 0.232 258 R C 2.163 178.486 176.300 0.038 0.000 1.126 258 R CA 1.370 57.499 56.100 0.049 0.000 0.963 258 R CB -0.262 30.066 30.300 0.046 0.000 0.858 258 R HN 0.233 nan 8.270 nan 0.000 0.435 259 A N 0.481 123.323 122.820 0.036 0.000 1.877 259 A HA -0.108 4.212 4.320 0.000 0.000 0.216 259 A C 2.269 179.841 177.584 -0.020 0.000 1.186 259 A CA 1.670 53.708 52.037 0.001 0.000 0.620 259 A CB -0.618 18.374 19.000 -0.013 0.000 0.822 259 A HN 0.228 nan 8.150 nan 0.000 0.443 260 V N -0.332 119.574 119.914 -0.012 0.000 2.295 260 V HA -0.252 3.868 4.120 0.000 0.000 0.246 260 V C 2.639 178.753 176.094 0.033 0.000 1.049 260 V CA 2.326 64.628 62.300 0.003 0.000 1.024 260 V CB -0.763 31.065 31.823 0.009 0.000 0.648 260 V HN 0.542 nan 8.190 nan 0.000 0.447 261 R N -0.629 119.895 120.500 0.040 0.000 2.092 261 R HA -0.069 4.271 4.340 0.000 0.000 0.231 261 R C 2.578 178.902 176.300 0.040 0.000 1.119 261 R CA 1.166 57.295 56.100 0.047 0.000 0.970 261 R CB -0.160 30.174 30.300 0.057 0.000 0.864 261 R HN 0.427 nan 8.270 nan 0.000 0.440 262 R N -0.068 120.453 120.500 0.036 0.000 2.115 262 R HA -0.100 4.240 4.340 0.000 0.000 0.226 262 R C 2.134 178.458 176.300 0.040 0.000 1.100 262 R CA 0.794 56.914 56.100 0.033 0.000 0.980 262 R CB -0.274 30.046 30.300 0.033 0.000 0.875 262 R HN 0.147 nan 8.270 nan 0.000 0.445 263 L N 1.163 122.413 121.223 0.047 0.000 2.056 263 L HA -0.103 4.237 4.340 0.000 0.000 0.207 263 L C 2.428 179.351 176.870 0.087 0.000 1.078 263 L CA 1.617 56.500 54.840 0.071 0.000 0.749 263 L CB -0.409 41.698 42.059 0.080 0.000 0.901 263 L HN -0.028 nan 8.230 nan 0.000 0.433 264 R N -1.298 119.251 120.500 0.082 0.000 2.081 264 R HA -0.157 4.183 4.340 0.000 0.000 0.235 264 R C 1.993 178.335 176.300 0.070 0.000 1.131 264 R CA 1.953 58.107 56.100 0.091 0.000 0.960 264 R CB -0.344 30.000 30.300 0.073 0.000 0.856 264 R HN 0.390 nan 8.270 nan 0.000 0.436 265 T N 0.353 114.933 114.554 0.043 0.000 2.788 265 T HA -0.107 4.243 4.350 0.000 0.000 0.268 265 T C 1.709 176.422 174.700 0.021 0.000 1.044 265 T CA 1.313 63.427 62.100 0.024 0.000 1.139 265 T CB -0.167 68.706 68.868 0.008 0.000 0.867 265 T HN 0.432 nan 8.240 nan 0.000 0.454 266 A N 0.237 123.069 122.820 0.021 0.000 1.968 266 A HA -0.052 4.268 4.320 0.000 0.000 0.217 266 A C 2.649 180.240 177.584 0.012 0.000 1.169 266 A CA 1.063 53.097 52.037 -0.005 0.000 0.638 266 A CB -1.118 17.865 19.000 -0.029 0.000 0.812 266 A HN 0.612 nan 8.150 nan 0.000 0.446 267 C N -0.949 118.392 119.300 0.069 0.000 2.453 267 C HA -0.058 4.402 4.460 0.000 0.000 0.277 267 C C 2.676 177.725 174.990 0.098 0.000 1.262 267 C CA 1.110 60.209 59.018 0.136 0.000 1.718 267 C CB -0.819 27.062 27.740 0.234 0.000 2.031 267 C HN 0.686 nan 8.230 nan 0.000 0.480 268 E N 1.106 121.357 120.200 0.085 0.000 2.085 268 E HA -0.229 4.122 4.350 0.000 0.000 0.194 268 E C 2.347 178.961 176.600 0.023 0.000 0.994 268 E CA 1.255 57.697 56.400 0.071 0.000 0.801 268 E CB -0.379 29.362 29.700 0.069 0.000 0.743 268 E HN 0.573 nan 8.360 nan 0.000 0.453 269 R N -0.251 120.253 120.500 0.006 0.000 2.092 269 R HA -0.054 4.286 4.340 0.000 0.000 0.231 269 R C 2.282 178.556 176.300 -0.044 0.000 1.119 269 R CA 1.124 57.211 56.100 -0.021 0.000 0.970 269 R CB -0.169 30.117 30.300 -0.024 0.000 0.864 269 R HN 0.143 nan 8.270 nan 0.000 0.440 270 A N 1.309 124.105 122.820 -0.040 0.000 1.898 270 A HA -0.187 4.133 4.320 0.000 0.000 0.216 270 A C 2.044 179.550 177.584 -0.129 0.000 1.181 270 A CA 1.471 53.471 52.037 -0.062 0.000 0.620 270 A CB -0.453 18.535 19.000 -0.021 0.000 0.819 270 A HN 0.338 nan 8.150 nan 0.000 0.442 271 K N -0.192 120.116 120.400 -0.153 0.000 2.044 271 K HA -0.214 4.106 4.320 0.000 0.000 0.210 271 K C 2.248 178.706 176.600 -0.238 0.000 1.049 271 K CA 1.709 57.800 56.287 -0.326 0.000 0.927 271 K CB -0.224 32.186 32.500 -0.149 0.000 0.713 271 K HN 0.465 nan 8.250 nan 0.000 0.443 272 R N -0.297 120.133 120.500 -0.116 0.000 2.096 272 R HA -0.090 4.250 4.340 0.000 0.000 0.235 272 R C 2.347 178.594 176.300 -0.089 0.000 1.127 272 R CA 1.862 57.912 56.100 -0.084 0.000 0.968 272 R CB -0.451 29.813 30.300 -0.059 0.000 0.861 272 R HN 0.289 nan 8.270 nan 0.000 0.440 273 T N 1.476 115.974 114.554 -0.094 0.000 2.777 273 T HA -0.075 4.275 4.350 0.000 0.000 0.266 273 T C 1.615 176.261 174.700 -0.090 0.000 1.040 273 T CA 0.765 62.817 62.100 -0.079 0.000 1.141 273 T CB -0.116 68.710 68.868 -0.071 0.000 0.868 273 T HN -0.004 nan 8.240 nan 0.000 0.444 274 L N 1.528 122.665 121.223 -0.144 0.000 2.349 274 L HA 0.018 4.358 4.340 0.000 0.000 0.220 274 L C 2.407 179.218 176.870 -0.099 0.000 1.130 274 L CA 1.268 56.016 54.840 -0.153 0.000 0.791 274 L CB -1.093 40.766 42.059 -0.334 0.000 0.918 274 L HN 0.173 nan 8.230 nan 0.000 0.444 275 S N -2.449 113.195 115.700 -0.092 0.000 2.522 275 S HA -0.031 4.439 4.470 0.000 0.000 0.227 275 S C 2.027 176.607 174.600 -0.032 0.000 0.986 275 S CA 0.969 59.141 58.200 -0.047 0.000 0.929 275 S CB 0.135 63.311 63.200 -0.041 0.000 0.769 275 S HN 0.463 nan 8.310 nan 0.000 0.529 276 S N -0.276 115.403 115.700 -0.036 0.000 2.663 276 S HA 0.331 4.802 4.470 0.000 0.000 0.247 276 S C 0.463 175.050 174.600 -0.022 0.000 1.074 276 S CA -0.327 57.858 58.200 -0.026 0.000 0.955 276 S CB 0.320 63.505 63.200 -0.026 0.000 0.901 276 S HN 0.322 nan 8.310 nan 0.000 0.505 277 S N 0.669 116.353 115.700 -0.027 0.000 2.689 277 S HA 0.403 4.873 4.470 0.000 0.000 0.306 277 S C 0.778 175.371 174.600 -0.013 0.000 1.104 277 S CA -0.222 57.967 58.200 -0.019 0.000 0.973 277 S CB 1.610 64.795 63.200 -0.024 0.000 1.121 277 S HN 0.472 nan 8.310 nan 0.000 0.523 278 T N -1.622 112.930 114.554 -0.003 0.000 3.081 278 T HA 0.209 4.560 4.350 0.000 0.000 0.250 278 T C 0.189 174.898 174.700 0.015 0.000 1.100 278 T CA -0.016 62.090 62.100 0.010 0.000 1.038 278 T CB -0.456 68.420 68.868 0.013 0.000 0.962 278 T HN 0.727 nan 8.240 nan 0.000 0.516 279 Q N -0.312 119.490 119.800 0.003 0.000 2.472 279 Q HA 0.738 5.078 4.340 0.000 0.000 0.281 279 Q C -2.024 173.971 176.000 -0.008 0.000 0.997 279 Q CA -1.496 54.313 55.803 0.010 0.000 0.828 279 Q CB 1.615 30.364 28.738 0.018 0.000 1.443 279 Q HN 0.182 nan 8.270 nan 0.000 0.390 280 A N 0.973 123.790 122.820 -0.005 0.000 2.549 280 A HA 0.800 5.120 4.320 0.000 0.000 0.297 280 A C -0.878 176.688 177.584 -0.030 0.000 1.061 280 A CA -0.388 51.632 52.037 -0.027 0.000 0.690 280 A CB 2.003 20.977 19.000 -0.043 0.000 1.287 280 A HN 0.956 nan 8.150 nan 0.000 0.402 281 S N 1.498 117.158 115.700 -0.067 0.000 2.541 281 S HA 0.733 5.203 4.470 0.000 0.000 0.283 281 S C -0.309 174.192 174.600 -0.166 0.000 1.196 281 S CA -0.592 57.543 58.200 -0.109 0.000 1.062 281 S CB 0.894 64.021 63.200 -0.123 0.000 1.009 281 S HN 0.506 nan 8.310 nan 0.000 0.502 282 I N 2.536 122.959 120.570 -0.244 0.000 2.328 282 I HA 0.371 4.542 4.170 0.000 0.000 0.287 282 I C 0.235 176.141 176.117 -0.351 0.000 1.012 282 I CA -0.036 61.076 61.300 -0.313 0.000 1.195 282 I CB 0.919 38.604 38.000 -0.525 0.000 1.350 282 I HN 0.856 nan 8.210 nan 0.000 0.464 283 E N 8.529 128.529 120.200 -0.333 0.000 2.149 283 E HA 0.427 4.777 4.350 0.000 0.000 0.255 283 E C -1.270 175.205 176.600 -0.208 0.000 0.888 283 E CA -0.408 55.677 56.400 -0.526 0.000 0.742 283 E CB 1.066 30.369 29.700 -0.662 0.000 1.164 283 E HN 0.515 nan 8.360 nan 0.000 0.422 284 I N 3.495 124.095 120.570 0.050 0.000 2.410 284 I HA 0.220 4.390 4.170 0.000 0.000 0.286 284 I C -0.248 176.068 176.117 0.332 0.000 1.009 284 I CA -0.910 60.496 61.300 0.177 0.000 1.111 284 I CB 1.551 39.665 38.000 0.191 0.000 1.262 284 I HN 0.208 nan 8.210 nan 0.000 0.443 285 D N 4.509 125.061 120.400 0.253 0.000 2.351 285 D HA 0.052 4.692 4.640 0.000 0.000 0.251 285 D C 0.528 176.910 176.300 0.137 0.000 1.137 285 D CA 0.531 54.662 54.000 0.218 0.000 0.879 285 D CB 1.346 42.243 40.800 0.161 0.000 1.181 285 D HN 0.546 nan 8.370 nan 0.000 0.448 286 S N 1.475 117.241 115.700 0.111 0.000 3.436 286 S HA -0.212 4.258 4.470 0.000 0.000 0.393 286 S C 0.970 175.618 174.600 0.079 0.000 0.914 286 S CA -0.201 58.043 58.200 0.074 0.000 1.317 286 S CB -0.819 62.405 63.200 0.040 0.000 0.920 286 S HN 0.486 nan 8.310 nan 0.000 0.564 287 L N 2.675 123.965 121.223 0.111 0.000 2.007 287 L HA 0.301 4.641 4.340 0.000 0.000 0.205 287 L C 0.546 177.440 176.870 0.041 0.000 1.073 287 L CA 1.926 56.798 54.840 0.052 0.000 0.744 287 L CB -0.066 41.992 42.059 -0.000 0.000 0.898 287 L HN 0.723 nan 8.230 nan 0.000 0.435 288 Y N 0.469 120.684 120.300 -0.141 0.000 2.350 288 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 288 Y C 0.675 176.567 175.900 -0.013 0.000 0.961 288 Y CA -1.054 56.971 58.100 -0.125 0.000 1.100 288 Y CB 0.972 39.282 38.460 -0.250 0.000 1.179 288 Y HN 0.531 nan 8.280 nan 0.000 0.454 289 E N 2.556 122.572 120.200 -0.307 0.000 3.213 289 E HA -0.299 4.051 4.350 0.000 0.000 0.374 289 E C 0.374 176.929 176.600 -0.075 0.000 1.500 289 E CA 1.381 57.650 56.400 -0.218 0.000 1.497 289 E CB -1.378 28.216 29.700 -0.178 0.000 1.692 289 E HN 0.878 nan 8.360 nan 0.000 0.494 290 G N 0.719 109.498 108.800 -0.035 0.000 3.863 290 G HA2 0.465 4.426 3.960 0.000 0.000 0.290 290 G HA3 0.465 4.426 3.960 0.000 0.000 0.290 290 G C -0.005 174.892 174.900 -0.005 0.000 1.018 290 G CA -0.290 44.801 45.100 -0.016 0.000 0.824 290 G HN 0.179 nan 8.290 nan 0.000 0.507 291 I N 1.914 122.500 120.570 0.027 0.000 2.337 291 I HA 0.193 4.363 4.170 0.000 0.000 0.291 291 I C -0.712 175.455 176.117 0.083 0.000 1.046 291 I CA -0.737 60.560 61.300 -0.004 0.000 1.324 291 I CB 1.166 39.137 38.000 -0.049 0.000 1.409 291 I HN -0.056 nan 8.210 nan 0.000 0.494 292 D N 6.478 126.891 120.400 0.021 0.000 2.312 292 D HA 0.115 4.756 4.640 0.000 0.000 0.252 292 D C -0.536 175.927 176.300 0.272 0.000 1.150 292 D CA -0.013 54.035 54.000 0.080 0.000 0.870 292 D CB 1.478 42.151 40.800 -0.212 0.000 1.153 292 D HN 0.210 nan 8.370 nan 0.000 0.457 293 F N 3.936 124.054 119.950 0.280 0.000 2.334 293 F HA 0.188 4.715 4.527 0.000 0.000 0.365 293 F C -1.169 174.907 175.800 0.461 0.000 1.124 293 F CA -1.006 57.213 58.000 0.365 0.000 1.166 293 F CB -0.130 39.076 39.000 0.343 0.000 1.355 293 F HN 0.137 nan 8.300 nan 0.000 0.532 294 Y N 3.789 124.060 120.300 -0.047 0.000 2.334 294 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 294 Y C 0.625 176.344 175.900 -0.301 0.000 0.960 294 Y CA -0.882 57.116 58.100 -0.170 0.000 1.164 294 Y CB 1.477 39.913 38.460 -0.041 0.000 1.155 294 Y HN 0.567 nan 8.280 nan 0.000 0.478 295 T N 1.041 115.414 114.554 -0.301 0.000 2.630 295 T HA 0.779 5.129 4.350 0.000 0.000 0.300 295 T C -1.341 173.254 174.700 -0.175 0.000 1.261 295 T CA -0.204 61.741 62.100 -0.258 0.000 1.060 295 T CB 0.960 69.557 68.868 -0.452 0.000 1.670 295 T HN 0.607 nan 8.240 nan 0.000 0.473 296 S N -0.120 115.566 115.700 -0.023 0.000 2.595 296 S HA 0.728 5.198 4.470 0.000 0.000 0.270 296 S C -1.965 172.773 174.600 0.230 0.000 1.145 296 S CA -0.871 57.361 58.200 0.053 0.000 0.825 296 S CB 0.665 63.876 63.200 0.018 0.000 1.107 296 S HN 0.847 nan 8.310 nan 0.000 0.461 297 I N 0.265 120.964 120.570 0.216 0.000 2.934 297 I HA 0.814 4.984 4.170 0.000 0.000 0.306 297 I C 0.143 176.331 176.117 0.118 0.000 1.110 297 I CA -0.795 60.639 61.300 0.225 0.000 1.019 297 I CB 1.864 40.034 38.000 0.285 0.000 1.227 297 I HN 0.917 nan 8.210 nan 0.000 0.434 298 T N -1.207 113.406 114.554 0.097 0.000 2.940 298 T HA 0.494 4.844 4.350 0.000 0.000 0.288 298 T C 0.768 175.528 174.700 0.101 0.000 1.033 298 T CA -0.750 61.393 62.100 0.072 0.000 1.033 298 T CB 1.984 70.884 68.868 0.053 0.000 1.079 298 T HN 0.790 nan 8.240 nan 0.000 0.496 299 R N 0.571 121.126 120.500 0.091 0.000 2.105 299 R HA -0.088 4.252 4.340 0.000 0.000 0.239 299 R C 2.421 178.819 176.300 0.163 0.000 1.135 299 R CA 1.611 57.800 56.100 0.148 0.000 0.967 299 R CB -0.968 29.389 30.300 0.095 0.000 0.861 299 R HN 0.838 nan 8.270 nan 0.000 0.442 300 A N 1.224 124.096 122.820 0.086 0.000 1.865 300 A HA -0.183 4.137 4.320 0.000 0.000 0.217 300 A C 2.207 179.801 177.584 0.018 0.000 1.191 300 A CA 1.375 53.440 52.037 0.046 0.000 0.623 300 A CB -0.566 18.448 19.000 0.025 0.000 0.826 300 A HN 0.279 nan 8.150 nan 0.000 0.444 301 R N -1.959 118.549 120.500 0.012 0.000 2.081 301 R HA -0.125 4.215 4.340 0.000 0.000 0.235 301 R C 2.015 178.267 176.300 -0.080 0.000 1.131 301 R CA 1.560 57.623 56.100 -0.063 0.000 0.960 301 R CB -0.700 29.549 30.300 -0.085 0.000 0.856 301 R HN 0.628 nan 8.270 nan 0.000 0.436 302 F N 2.330 122.218 119.950 -0.103 0.000 2.095 302 F HA -0.204 4.323 4.527 0.000 0.000 0.298 302 F C 1.940 177.678 175.800 -0.104 0.000 1.104 302 F CA 1.681 59.628 58.000 -0.089 0.000 1.232 302 F CB -0.225 38.774 39.000 -0.001 0.000 0.987 302 F HN 0.018 nan 8.300 nan 0.000 0.475 303 E N -0.187 119.926 120.200 -0.145 0.000 2.085 303 E HA -0.272 4.079 4.350 0.000 0.000 0.194 303 E C 1.961 178.370 176.600 -0.319 0.000 0.994 303 E CA 1.609 57.904 56.400 -0.175 0.000 0.801 303 E CB -0.239 29.491 29.700 0.051 0.000 0.743 303 E HN 0.674 nan 8.360 nan 0.000 0.453 304 E N 0.875 120.935 120.200 -0.233 0.000 2.274 304 E HA -0.115 4.235 4.350 0.000 0.000 0.194 304 E C 1.835 178.252 176.600 -0.305 0.000 0.996 304 E CA 0.671 56.934 56.400 -0.228 0.000 0.840 304 E CB -0.415 29.199 29.700 -0.143 0.000 0.772 304 E HN 0.229 nan 8.360 nan 0.000 0.491 305 L N 0.094 121.090 121.223 -0.378 0.000 2.201 305 L HA -0.025 4.316 4.340 0.000 0.000 0.212 305 L C 0.922 177.518 176.870 -0.457 0.000 1.105 305 L CA 1.316 55.935 54.840 -0.368 0.000 0.775 305 L CB -0.249 41.597 42.059 -0.354 0.000 0.913 305 L HN 0.184 nan 8.230 nan 0.000 0.440 306 N N -1.125 117.119 118.700 -0.760 0.000 2.187 306 N HA 0.185 4.925 4.740 0.000 0.000 0.212 306 N C 1.556 176.438 175.510 -1.046 0.000 1.152 306 N CA 0.449 52.877 53.050 -1.037 0.000 0.872 306 N CB 0.514 37.909 38.487 -1.821 0.000 1.025 306 N HN 0.109 nan 8.380 nan 0.000 0.514 307 A N 2.077 124.521 122.820 -0.627 0.000 1.881 307 A HA -0.323 3.997 4.320 0.000 0.000 0.219 307 A C 1.911 179.375 177.584 -0.201 0.000 1.215 307 A CA 2.328 54.169 52.037 -0.327 0.000 0.648 307 A CB -0.714 18.170 19.000 -0.193 0.000 0.832 307 A HN 0.544 nan 8.150 nan 0.000 0.455 308 D N -0.586 119.707 120.400 -0.178 0.000 2.144 308 D HA -0.146 4.494 4.640 0.000 0.000 0.199 308 D C 1.762 178.029 176.300 -0.056 0.000 0.984 308 D CA 1.363 55.310 54.000 -0.089 0.000 0.834 308 D CB -0.509 40.246 40.800 -0.076 0.000 0.955 308 D HN 0.294 nan 8.370 nan 0.000 0.465 309 L N 0.072 121.231 121.223 -0.107 0.000 2.027 309 L HA -0.068 4.273 4.340 0.000 0.000 0.206 309 L C 2.553 179.504 176.870 0.135 0.000 1.074 309 L CA 1.030 55.883 54.840 0.021 0.000 0.745 309 L CB -1.314 40.797 42.059 0.086 0.000 0.898 309 L HN -0.046 nan 8.230 nan 0.000 0.433 310 F N 0.145 120.019 119.950 -0.126 0.000 2.069 310 F HA -0.199 4.328 4.527 0.000 0.000 0.298 310 F C 2.799 178.555 175.800 -0.072 0.000 1.113 310 F CA 1.310 59.218 58.000 -0.154 0.000 1.214 310 F CB -1.152 37.709 39.000 -0.232 0.000 0.978 310 F HN 0.128 nan 8.300 nan 0.000 0.474 311 R N 0.310 120.895 120.500 0.143 0.000 2.083 311 R HA -0.128 4.212 4.340 0.000 0.000 0.237 311 R C 2.447 178.784 176.300 0.061 0.000 1.137 311 R CA 1.521 57.664 56.100 0.072 0.000 0.951 311 R CB -0.999 29.323 30.300 0.038 0.000 0.851 311 R HN 0.356 nan 8.270 nan 0.000 0.434 312 G N -0.921 107.918 108.800 0.064 0.000 2.501 312 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 312 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 312 G C 1.241 176.209 174.900 0.113 0.000 1.114 312 G CA 1.128 46.270 45.100 0.071 0.000 0.757 312 G HN 0.342 nan 8.290 nan 0.000 0.559 313 T N 0.700 115.323 114.554 0.116 0.000 2.929 313 T HA -0.007 4.343 4.350 0.000 0.000 0.271 313 T C 2.309 177.189 174.700 0.301 0.000 1.085 313 T CA 0.633 62.840 62.100 0.178 0.000 1.125 313 T CB -0.151 68.766 68.868 0.083 0.000 0.874 313 T HN 0.266 nan 8.240 nan 0.000 0.494 314 L N 0.234 121.513 121.223 0.093 0.000 2.313 314 L HA -0.002 4.339 4.340 0.000 0.000 0.214 314 L C 2.340 179.143 176.870 -0.112 0.000 1.119 314 L CA 0.592 55.361 54.840 -0.119 0.000 0.809 314 L CB -0.404 41.473 42.059 -0.303 0.000 0.933 314 L HN 0.108 nan 8.230 nan 0.000 0.449 315 D N 0.648 121.053 120.400 0.008 0.000 2.092 315 D HA -0.146 4.494 4.640 0.000 0.000 0.193 315 D C -0.380 175.938 176.300 0.029 0.000 0.994 315 D CA 1.483 55.495 54.000 0.019 0.000 0.828 315 D CB -1.446 39.383 40.800 0.048 0.000 0.963 315 D HN 0.210 nan 8.370 nan 0.000 0.450 316 P HA -0.075 nan 4.420 nan 0.000 0.219 316 P C 1.610 178.915 177.300 0.008 0.000 1.146 316 P CA 0.603 63.712 63.100 0.016 0.000 0.808 316 P CB 0.178 31.854 31.700 -0.041 0.000 0.779 317 V N -0.044 119.894 119.914 0.040 0.000 2.307 317 V HA -0.222 3.899 4.120 0.000 0.000 0.245 317 V C 2.285 178.401 176.094 0.038 0.000 1.045 317 V CA 1.728 64.059 62.300 0.051 0.000 1.024 317 V CB -1.053 30.749 31.823 -0.036 0.000 0.651 317 V HN 0.173 nan 8.190 nan 0.000 0.449 318 E N 0.108 120.294 120.200 -0.023 0.000 2.077 318 E HA -0.288 4.062 4.350 0.000 0.000 0.193 318 E C 2.246 178.886 176.600 0.067 0.000 0.989 318 E CA 1.475 57.917 56.400 0.070 0.000 0.800 318 E CB -0.125 29.611 29.700 0.060 0.000 0.746 318 E HN 0.374 nan 8.360 nan 0.000 0.452 319 K N 1.134 121.557 120.400 0.039 0.000 2.032 319 K HA -0.133 4.187 4.320 0.000 0.000 0.209 319 K C 1.879 178.501 176.600 0.036 0.000 1.048 319 K CA 1.547 57.853 56.287 0.031 0.000 0.927 319 K CB -0.508 32.000 32.500 0.013 0.000 0.712 319 K HN 0.094 nan 8.250 nan 0.000 0.441 320 A N 0.451 123.294 122.820 0.038 0.000 1.908 320 A HA -0.152 4.168 4.320 0.000 0.000 0.218 320 A C 2.046 179.672 177.584 0.069 0.000 1.181 320 A CA 1.565 53.630 52.037 0.045 0.000 0.627 320 A CB -0.698 18.331 19.000 0.049 0.000 0.818 320 A HN 0.293 nan 8.150 nan 0.000 0.445 321 L N 0.422 121.704 121.223 0.098 0.000 1.970 321 L HA -0.201 4.139 4.340 0.000 0.000 0.212 321 L C 2.806 179.719 176.870 0.072 0.000 1.071 321 L CA 2.554 57.460 54.840 0.109 0.000 0.751 321 L CB -1.024 41.123 42.059 0.146 0.000 0.889 321 L HN 0.680 nan 8.230 nan 0.000 0.432 322 R N -1.086 119.451 120.500 0.062 0.000 2.120 322 R HA -0.150 4.190 4.340 0.000 0.000 0.234 322 R C 1.628 177.950 176.300 0.036 0.000 1.123 322 R CA 1.674 57.801 56.100 0.044 0.000 0.975 322 R CB -0.745 29.578 30.300 0.039 0.000 0.866 322 R HN 0.283 nan 8.270 nan 0.000 0.446 323 D N 1.560 121.981 120.400 0.035 0.000 2.097 323 D HA -0.061 4.579 4.640 0.000 0.000 0.197 323 D C 1.901 178.219 176.300 0.030 0.000 0.984 323 D CA 1.860 55.878 54.000 0.029 0.000 0.826 323 D CB -0.287 40.528 40.800 0.026 0.000 0.973 323 D HN 0.439 nan 8.370 nan 0.000 0.460 324 A N 0.336 123.178 122.820 0.036 0.000 2.168 324 A HA -0.082 4.238 4.320 0.000 0.000 0.215 324 A C 0.468 178.070 177.584 0.030 0.000 1.152 324 A CA 0.503 52.561 52.037 0.034 0.000 0.716 324 A CB -0.138 18.885 19.000 0.039 0.000 0.794 324 A HN 0.044 nan 8.150 nan 0.000 0.465 325 K N -1.431 118.988 120.400 0.032 0.000 3.181 325 K HA -0.141 4.179 4.320 0.000 0.000 0.269 325 K C -0.785 175.832 176.600 0.027 0.000 1.097 325 K CA 0.774 57.078 56.287 0.027 0.000 0.783 325 K CB -2.407 30.106 32.500 0.022 0.000 1.267 325 K HN 0.562 nan 8.250 nan 0.000 0.484 326 L N -0.340 120.905 121.223 0.035 0.000 2.371 326 L HA 0.442 4.782 4.340 0.000 0.000 0.262 326 L C 0.173 177.070 176.870 0.045 0.000 1.006 326 L CA -1.118 53.743 54.840 0.035 0.000 0.818 326 L CB 2.135 44.214 42.059 0.033 0.000 1.354 326 L HN 0.065 nan 8.230 nan 0.000 0.415 327 D N -0.043 120.378 120.400 0.036 0.000 2.268 327 D HA 0.235 4.876 4.640 0.000 0.000 0.249 327 D C 0.767 177.096 176.300 0.048 0.000 1.008 327 D CA -0.478 53.536 54.000 0.023 0.000 0.939 327 D CB 1.526 42.330 40.800 0.006 0.000 1.170 327 D HN 0.380 nan 8.370 nan 0.000 0.468 328 K N 0.227 120.630 120.400 0.005 0.000 2.089 328 K HA -0.202 4.118 4.320 0.000 0.000 0.210 328 K C 1.930 178.621 176.600 0.151 0.000 1.048 328 K CA 1.787 58.108 56.287 0.056 0.000 0.926 328 K CB -0.290 32.069 32.500 -0.235 0.000 0.714 328 K HN 0.523 nan 8.250 nan 0.000 0.448 329 S N 0.969 116.705 115.700 0.060 0.000 2.442 329 S HA -0.168 4.302 4.470 0.000 0.000 0.236 329 S C 1.779 176.427 174.600 0.079 0.000 1.007 329 S CA 0.917 59.158 58.200 0.068 0.000 0.965 329 S CB -0.166 63.053 63.200 0.033 0.000 0.773 329 S HN 0.340 nan 8.310 nan 0.000 0.504 330 Q N 0.607 120.440 119.800 0.056 0.000 2.389 330 Q HA 0.225 4.565 4.340 0.000 0.000 0.204 330 Q C 0.449 176.351 176.000 -0.164 0.000 0.944 330 Q CA 0.239 56.049 55.803 0.010 0.000 0.908 330 Q CB -0.363 28.376 28.738 0.003 0.000 1.002 330 Q HN 0.876 nan 8.270 nan 0.000 0.493 331 I N -1.994 118.523 120.570 -0.090 0.000 2.416 331 I HA 0.074 4.244 4.170 0.000 0.000 0.288 331 I C 0.499 176.512 176.117 -0.174 0.000 1.051 331 I CA 0.017 61.189 61.300 -0.214 0.000 1.375 331 I CB 0.858 38.811 38.000 -0.079 0.000 1.407 331 I HN -0.004 nan 8.210 nan 0.000 0.516 332 H N 2.998 122.045 119.070 -0.039 0.000 2.384 332 H HA 0.262 4.818 4.556 0.000 0.000 0.300 332 H C -0.270 175.005 175.328 -0.088 0.000 1.057 332 H CA 0.536 56.553 56.048 -0.053 0.000 1.370 332 H CB 0.271 30.008 29.762 -0.042 0.000 1.417 332 H HN 0.638 nan 8.280 nan 0.000 0.527 333 D N 0.470 120.856 120.400 -0.024 0.000 2.738 333 D HA 0.363 5.003 4.640 0.000 0.000 0.237 333 D C -0.728 175.471 176.300 -0.168 0.000 1.123 333 D CA -0.397 53.546 54.000 -0.094 0.000 0.856 333 D CB 3.134 43.895 40.800 -0.065 0.000 1.552 333 D HN 0.055 nan 8.370 nan 0.000 0.480 334 I N 1.479 121.916 120.570 -0.220 0.000 2.447 334 I HA 0.249 4.419 4.170 0.000 0.000 0.287 334 I C -0.195 175.805 176.117 -0.196 0.000 1.023 334 I CA -1.112 60.043 61.300 -0.242 0.000 1.083 334 I CB 2.153 39.932 38.000 -0.368 0.000 1.245 334 I HN 0.045 nan 8.210 nan 0.000 0.434 335 V N 6.809 126.654 119.914 -0.115 0.000 2.495 335 V HA 0.584 4.704 4.120 0.000 0.000 0.298 335 V C -0.626 175.496 176.094 0.047 0.000 1.031 335 V CA -0.555 61.682 62.300 -0.106 0.000 0.871 335 V CB 1.754 33.521 31.823 -0.093 0.000 0.988 335 V HN 0.584 nan 8.190 nan 0.000 0.432 336 L N 6.204 127.464 121.223 0.061 0.000 2.290 336 L HA 0.655 4.995 4.340 0.000 0.000 0.284 336 L C -0.406 176.569 176.870 0.176 0.000 1.078 336 L CA -0.381 54.554 54.840 0.158 0.000 0.815 336 L CB 1.443 43.569 42.059 0.111 0.000 1.162 336 L HN 0.560 nan 8.230 nan 0.000 0.435 337 V N 1.529 121.558 119.914 0.192 0.000 2.876 337 V HA 0.918 5.038 4.120 0.000 0.000 0.312 337 V C 0.203 176.374 176.094 0.129 0.000 1.085 337 V CA -0.559 61.823 62.300 0.136 0.000 0.945 337 V CB 1.722 33.608 31.823 0.105 0.000 1.017 337 V HN 0.988 nan 8.190 nan 0.000 0.428 338 G N 2.175 111.031 108.800 0.093 0.000 2.788 338 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 338 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 338 G C 0.631 175.576 174.900 0.076 0.000 1.147 338 G CA -0.078 45.073 45.100 0.085 0.000 0.755 338 G HN 1.423 nan 8.290 nan 0.000 0.634 339 G N 0.134 108.961 108.800 0.045 0.000 2.432 339 G HA2 0.022 3.982 3.960 0.000 0.000 0.219 339 G HA3 0.022 3.982 3.960 0.000 0.000 0.219 339 G C 2.031 176.971 174.900 0.066 0.000 1.135 339 G CA 2.003 47.113 45.100 0.016 0.000 0.767 339 G HN 1.368 nan 8.290 nan 0.000 0.550 340 S N 0.458 116.230 115.700 0.119 0.000 2.447 340 S HA -0.112 4.358 4.470 0.000 0.000 0.233 340 S C 2.526 177.217 174.600 0.151 0.000 1.006 340 S CA 1.579 59.895 58.200 0.194 0.000 0.957 340 S CB -0.352 63.028 63.200 0.300 0.000 0.773 340 S HN 0.715 nan 8.310 nan 0.000 0.507 341 T N 0.015 114.657 114.554 0.146 0.000 3.163 341 T HA 0.087 4.437 4.350 0.000 0.000 0.260 341 T C 1.374 176.110 174.700 0.061 0.000 1.156 341 T CA 0.383 62.569 62.100 0.145 0.000 1.072 341 T CB -0.248 68.749 68.868 0.217 0.000 0.937 341 T HN 0.277 nan 8.240 nan 0.000 0.528 342 R N 0.176 120.703 120.500 0.046 0.000 2.307 342 R HA 0.297 4.637 4.340 0.000 0.000 0.199 342 R C 0.303 176.599 176.300 -0.006 0.000 1.000 342 R CA 0.099 56.209 56.100 0.016 0.000 1.023 342 R CB -0.229 30.077 30.300 0.010 0.000 0.908 342 R HN 0.475 nan 8.270 nan 0.000 0.473 343 I N 2.292 122.852 120.570 -0.017 0.000 2.517 343 I HA 0.015 4.185 4.170 0.000 0.000 0.285 343 I C -1.512 174.542 176.117 -0.106 0.000 1.106 343 I CA -1.727 59.537 61.300 -0.060 0.000 1.402 343 I CB 1.130 39.054 38.000 -0.127 0.000 1.399 343 I HN -0.204 nan 8.210 nan 0.000 0.535 344 P HA -0.230 nan 4.420 nan 0.000 0.216 344 P C 1.507 178.745 177.300 -0.104 0.000 1.157 344 P CA 1.221 64.284 63.100 -0.062 0.000 0.880 344 P CB 0.200 31.887 31.700 -0.023 0.000 0.791 345 K N -0.512 119.801 120.400 -0.146 0.000 2.147 345 K HA -0.098 4.222 4.320 0.000 0.000 0.205 345 K C 1.863 178.299 176.600 -0.273 0.000 1.049 345 K CA 1.239 57.417 56.287 -0.182 0.000 0.936 345 K CB -0.954 31.450 32.500 -0.160 0.000 0.722 345 K HN -0.007 nan 8.250 nan 0.000 0.446 346 I N 0.963 121.298 120.570 -0.392 0.000 2.286 346 I HA -0.207 3.963 4.170 0.000 0.000 0.245 346 I C 2.077 178.070 176.117 -0.206 0.000 1.104 346 I CA 1.365 62.470 61.300 -0.325 0.000 1.397 346 I CB -1.030 36.800 38.000 -0.284 0.000 1.072 346 I HN 0.351 nan 8.210 nan 0.000 0.417 347 Q N 0.533 120.239 119.800 -0.157 0.000 2.084 347 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 347 Q C 2.250 178.193 176.000 -0.094 0.000 0.978 347 Q CA 1.499 57.230 55.803 -0.120 0.000 0.844 347 Q CB -0.140 28.550 28.738 -0.080 0.000 0.898 347 Q HN 0.437 nan 8.270 nan 0.000 0.426 348 K N 0.729 121.081 120.400 -0.080 0.000 1.991 348 K HA -0.211 4.109 4.320 0.000 0.000 0.212 348 K C 2.064 178.644 176.600 -0.032 0.000 1.049 348 K CA 1.052 57.312 56.287 -0.046 0.000 0.932 348 K CB -0.158 32.319 32.500 -0.038 0.000 0.717 348 K HN 0.042 nan 8.250 nan 0.000 0.441 349 L N 1.689 122.881 121.223 -0.051 0.000 2.021 349 L HA -0.216 4.124 4.340 0.000 0.000 0.215 349 L C 2.263 179.136 176.870 0.006 0.000 1.074 349 L CA 1.588 56.413 54.840 -0.025 0.000 0.760 349 L CB -0.614 41.413 42.059 -0.054 0.000 0.889 349 L HN 0.346 nan 8.230 nan 0.000 0.433 350 L N -1.549 119.639 121.223 -0.060 0.000 2.072 350 L HA -0.236 4.104 4.340 0.000 0.000 0.205 350 L C 2.539 179.512 176.870 0.172 0.000 1.079 350 L CA 1.335 56.169 54.840 -0.011 0.000 0.752 350 L CB -0.146 41.743 42.059 -0.282 0.000 0.906 350 L HN 0.453 nan 8.230 nan 0.000 0.436 351 Q N -0.193 119.650 119.800 0.071 0.000 2.084 351 Q HA -0.246 4.095 4.340 0.000 0.000 0.202 351 Q C 1.655 177.721 176.000 0.109 0.000 0.978 351 Q CA 2.049 57.907 55.803 0.090 0.000 0.844 351 Q CB 0.163 28.913 28.738 0.019 0.000 0.898 351 Q HN 0.423 nan 8.270 nan 0.000 0.426 352 D N -0.300 120.146 120.400 0.077 0.000 2.123 352 D HA -0.171 4.469 4.640 0.000 0.000 0.196 352 D C 1.405 177.741 176.300 0.061 0.000 0.992 352 D CA 0.874 54.908 54.000 0.056 0.000 0.833 352 D CB -0.306 40.522 40.800 0.046 0.000 0.954 352 D HN 0.252 nan 8.370 nan 0.000 0.455 353 F N 0.019 119.939 119.950 -0.051 0.000 2.134 353 F HA -0.097 4.430 4.527 0.000 0.000 0.299 353 F C 1.319 176.955 175.800 -0.273 0.000 1.097 353 F CA 1.026 58.928 58.000 -0.165 0.000 1.264 353 F CB -0.167 38.709 39.000 -0.206 0.000 1.001 353 F HN -0.160 nan 8.300 nan 0.000 0.479 354 F N 1.611 121.568 119.950 0.012 0.000 2.777 354 F HA 0.208 4.735 4.527 0.000 0.000 0.291 354 F C 0.434 176.185 175.800 -0.082 0.000 1.187 354 F CA -0.237 57.721 58.000 -0.069 0.000 1.406 354 F CB -1.569 37.444 39.000 0.021 0.000 0.982 354 F HN -0.013 nan 8.300 nan 0.000 0.509 355 N N 0.629 119.318 118.700 -0.018 0.000 2.689 355 N HA -0.239 4.501 4.740 0.000 0.000 0.263 355 N C 1.202 176.724 175.510 0.020 0.000 0.987 355 N CA 0.303 53.341 53.050 -0.021 0.000 0.782 355 N CB -1.091 37.361 38.487 -0.059 0.000 0.903 355 N HN 0.656 nan 8.380 nan 0.000 0.547 356 G N -0.730 108.092 108.800 0.037 0.000 2.179 356 G HA2 -0.417 3.543 3.960 0.000 0.000 0.260 356 G HA3 -0.417 3.543 3.960 0.000 0.000 0.260 356 G C 0.184 175.101 174.900 0.028 0.000 0.977 356 G CA 0.545 45.661 45.100 0.026 0.000 0.641 356 G HN 0.635 nan 8.290 nan 0.000 0.533 357 K N 1.142 121.575 120.400 0.055 0.000 2.527 357 K HA 0.263 4.583 4.320 0.000 0.000 0.278 357 K C 0.483 177.073 176.600 -0.016 0.000 0.981 357 K CA 0.253 56.553 56.287 0.023 0.000 1.009 357 K CB 0.169 32.689 32.500 0.034 0.000 0.895 357 K HN 0.421 nan 8.250 nan 0.000 0.493 358 E N 2.661 122.838 120.200 -0.039 0.000 2.360 358 E HA 0.102 4.452 4.350 0.000 0.000 0.269 358 E C -0.847 175.695 176.600 -0.096 0.000 1.022 358 E CA -0.338 56.028 56.400 -0.057 0.000 0.887 358 E CB 0.352 30.019 29.700 -0.055 0.000 0.990 358 E HN 0.198 nan 8.360 nan 0.000 0.426 359 L N 3.131 124.295 121.223 -0.099 0.000 2.295 359 L HA 0.237 4.578 4.340 0.000 0.000 0.285 359 L C -0.021 176.753 176.870 -0.159 0.000 1.035 359 L CA -0.399 54.362 54.840 -0.133 0.000 0.806 359 L CB 0.962 42.957 42.059 -0.106 0.000 1.214 359 L HN 0.476 nan 8.230 nan 0.000 0.426 360 N N 4.789 123.338 118.700 -0.252 0.000 2.411 360 N HA 0.176 4.916 4.740 0.000 0.000 0.259 360 N C 0.107 175.456 175.510 -0.268 0.000 1.103 360 N CA 0.058 52.853 53.050 -0.426 0.000 0.954 360 N CB 0.834 38.804 38.487 -0.862 0.000 1.085 360 N HN 0.564 nan 8.380 nan 0.000 0.485 361 K N -0.704 119.652 120.400 -0.074 0.000 3.017 361 K HA 0.084 4.404 4.320 0.000 0.000 0.178 361 K C 0.312 176.989 176.600 0.128 0.000 1.103 361 K CA -0.320 56.015 56.287 0.080 0.000 1.084 361 K CB -0.433 32.080 32.500 0.021 0.000 0.711 361 K HN 0.270 nan 8.250 nan 0.000 0.416 362 S N 0.253 116.077 115.700 0.206 0.000 2.436 362 S HA 0.148 4.618 4.470 0.000 0.000 0.228 362 S C 0.924 175.568 174.600 0.074 0.000 1.014 362 S CA -0.031 58.248 58.200 0.130 0.000 0.950 362 S CB -0.445 62.838 63.200 0.139 0.000 0.784 362 S HN 0.357 nan 8.310 nan 0.000 0.504 363 I N 2.957 123.562 120.570 0.058 0.000 2.353 363 I HA 0.223 4.393 4.170 0.000 0.000 0.293 363 I C -0.387 175.724 176.117 -0.011 0.000 0.992 363 I CA -0.793 60.441 61.300 -0.110 0.000 1.268 363 I CB 0.665 38.361 38.000 -0.508 0.000 1.387 363 I HN 0.016 nan 8.210 nan 0.000 0.478 364 N N 8.282 126.980 118.700 -0.003 0.000 2.301 364 N HA -0.047 4.693 4.740 0.000 0.000 0.267 364 N C -1.668 173.853 175.510 0.019 0.000 1.304 364 N CA -0.746 52.312 53.050 0.013 0.000 0.851 364 N CB 0.622 39.113 38.487 0.007 0.000 1.070 364 N HN 0.349 nan 8.380 nan 0.000 0.483 365 P HA -0.145 nan 4.420 nan 0.000 0.217 365 P C 0.514 177.841 177.300 0.044 0.000 1.148 365 P CA 1.188 64.327 63.100 0.064 0.000 0.828 365 P CB 0.196 31.946 31.700 0.082 0.000 0.783 366 D N -1.018 119.394 120.400 0.019 0.000 2.349 366 D HA -0.089 4.551 4.640 0.000 0.000 0.224 366 D C 1.146 177.453 176.300 0.012 0.000 1.029 366 D CA 0.660 54.664 54.000 0.005 0.000 0.879 366 D CB -0.652 40.121 40.800 -0.045 0.000 0.906 366 D HN 0.283 nan 8.370 nan 0.000 0.528 367 E N -0.265 119.946 120.200 0.019 0.000 2.514 367 E HA 0.300 4.651 4.350 0.000 0.000 0.215 367 E C 1.855 178.487 176.600 0.054 0.000 0.946 367 E CA 0.240 56.663 56.400 0.037 0.000 1.038 367 E CB 0.486 30.214 29.700 0.046 0.000 1.069 367 E HN 0.223 nan 8.360 nan 0.000 0.503 368 A N 1.344 124.171 122.820 0.011 0.000 1.903 368 A HA -0.211 4.109 4.320 0.000 0.000 0.219 368 A C 2.414 180.003 177.584 0.009 0.000 1.191 368 A CA 1.648 53.662 52.037 -0.038 0.000 0.638 368 A CB -0.817 18.178 19.000 -0.009 0.000 0.823 368 A HN 0.119 nan 8.150 nan 0.000 0.451 369 V N -0.330 119.596 119.914 0.020 0.000 2.295 369 V HA -0.223 3.897 4.120 0.000 0.000 0.246 369 V C 3.047 179.155 176.094 0.022 0.000 1.049 369 V CA 1.974 64.278 62.300 0.008 0.000 1.024 369 V CB -1.418 30.399 31.823 -0.010 0.000 0.648 369 V HN 0.648 nan 8.190 nan 0.000 0.447 370 A N -0.772 122.070 122.820 0.036 0.000 1.877 370 A HA -0.280 4.040 4.320 0.000 0.000 0.216 370 A C 2.187 179.806 177.584 0.058 0.000 1.186 370 A CA 2.148 54.202 52.037 0.028 0.000 0.620 370 A CB -0.871 18.140 19.000 0.019 0.000 0.822 370 A HN 0.584 nan 8.150 nan 0.000 0.443 371 Y N 0.836 121.105 120.300 -0.053 0.000 2.081 371 Y HA -0.191 4.360 4.550 0.000 0.000 0.280 371 Y C 2.562 178.432 175.900 -0.051 0.000 1.163 371 Y CA 1.639 59.707 58.100 -0.053 0.000 1.135 371 Y CB -0.909 37.497 38.460 -0.089 0.000 0.970 371 Y HN 0.232 nan 8.280 nan 0.000 0.498 372 G N -0.810 108.123 108.800 0.222 0.000 2.422 372 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 372 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 372 G C 1.832 176.747 174.900 0.026 0.000 1.146 372 G CA 0.992 46.158 45.100 0.110 0.000 0.769 372 G HN 0.616 nan 8.290 nan 0.000 0.547 373 A N 1.190 124.012 122.820 0.004 0.000 1.902 373 A HA 0.289 4.609 4.320 0.000 0.000 0.217 373 A C 2.809 180.373 177.584 -0.034 0.000 1.181 373 A CA 2.155 54.175 52.037 -0.029 0.000 0.623 373 A CB -0.753 18.229 19.000 -0.031 0.000 0.818 373 A HN 0.758 nan 8.150 nan 0.000 0.443 374 A N -0.519 122.286 122.820 -0.025 0.000 1.933 374 A HA -0.001 4.319 4.320 0.000 0.000 0.218 374 A C 2.213 179.768 177.584 -0.049 0.000 1.175 374 A CA 1.829 53.849 52.037 -0.030 0.000 0.628 374 A CB -0.847 18.121 19.000 -0.052 0.000 0.814 374 A HN 0.395 nan 8.150 nan 0.000 0.444 375 V N -0.404 119.462 119.914 -0.081 0.000 2.358 375 V HA -0.249 3.872 4.120 0.000 0.000 0.246 375 V C 2.692 178.645 176.094 -0.236 0.000 1.047 375 V CA 2.224 64.377 62.300 -0.246 0.000 1.035 375 V CB -0.762 30.979 31.823 -0.135 0.000 0.658 375 V HN 0.659 nan 8.190 nan 0.000 0.452 376 Q N 0.557 120.284 119.800 -0.122 0.000 2.124 376 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 376 Q C 2.114 178.059 176.000 -0.092 0.000 0.977 376 Q CA 1.986 57.729 55.803 -0.100 0.000 0.850 376 Q CB -0.563 28.130 28.738 -0.074 0.000 0.901 376 Q HN 0.609 nan 8.270 nan 0.000 0.429 377 A N 0.103 122.877 122.820 -0.078 0.000 1.898 377 A HA -0.036 4.285 4.320 0.000 0.000 0.216 377 A C 2.277 179.827 177.584 -0.057 0.000 1.181 377 A CA 1.744 53.750 52.037 -0.051 0.000 0.620 377 A CB -1.162 17.820 19.000 -0.030 0.000 0.819 377 A HN 0.493 nan 8.150 nan 0.000 0.442 378 A N 0.834 123.597 122.820 -0.095 0.000 1.883 378 A HA -0.155 4.165 4.320 0.000 0.000 0.217 378 A C 2.187 179.699 177.584 -0.119 0.000 1.186 378 A CA 1.755 53.730 52.037 -0.103 0.000 0.624 378 A CB -0.897 17.920 19.000 -0.305 0.000 0.822 378 A HN 1.072 nan 8.150 nan 0.000 0.444 379 I N -3.059 117.410 120.570 -0.167 0.000 2.361 379 I HA -0.126 4.044 4.170 0.000 0.000 0.251 379 I C 1.647 177.730 176.117 -0.058 0.000 1.133 379 I CA 1.368 62.602 61.300 -0.111 0.000 1.413 379 I CB -0.276 37.658 38.000 -0.110 0.000 1.073 379 I HN 0.114 nan 8.210 nan 0.000 0.424 380 L N 1.078 122.269 121.223 -0.052 0.000 2.610 380 L HA 0.196 4.536 4.340 0.000 0.000 0.232 380 L C 0.751 177.610 176.870 -0.019 0.000 1.149 380 L CA 0.635 55.457 54.840 -0.031 0.000 0.872 380 L CB -0.844 41.197 42.059 -0.031 0.000 0.992 380 L HN 0.301 nan 8.230 nan 0.000 0.447 381 S N 0.000 115.690 115.700 -0.017 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 381 S CB 0.000 63.200 63.200 0.001 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517