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 1ngd_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 TFNVSILTIE 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 0.004 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 P HA 0.524 nan 4.420 nan 0.000 0.272 5 P C 0.300 177.607 177.300 0.012 0.000 1.223 5 P CA -0.120 62.986 63.100 0.010 0.000 0.784 5 P CB 1.030 32.737 31.700 0.011 0.000 0.923 6 A N 1.827 124.653 122.820 0.012 0.000 2.407 6 A HA 0.488 4.807 4.320 -0.000 0.000 0.248 6 A C 0.277 177.865 177.584 0.007 0.000 1.082 6 A CA -0.274 51.765 52.037 0.004 0.000 0.785 6 A CB -0.103 18.896 19.000 -0.003 0.000 1.020 6 A HN 0.468 nan 8.150 nan 0.000 0.489 7 V N -0.381 119.533 119.914 -0.001 0.000 3.103 7 V HA 0.965 5.085 4.120 -0.000 0.000 0.318 7 V C 0.320 176.406 176.094 -0.014 0.000 1.114 7 V CA -0.286 62.011 62.300 -0.005 0.000 1.020 7 V CB 1.579 33.399 31.823 -0.006 0.000 1.085 7 V HN 1.342 nan 8.190 nan 0.000 0.446 8 G N 1.256 110.044 108.800 -0.021 0.000 2.478 8 G HA2 0.719 4.679 3.960 -0.000 0.000 0.317 8 G HA3 0.719 4.679 3.960 -0.000 0.000 0.317 8 G C -1.037 173.850 174.900 -0.022 0.000 1.259 8 G CA -0.641 44.445 45.100 -0.023 0.000 0.933 8 G HN 0.762 nan 8.290 nan 0.000 0.478 9 I N 1.986 122.544 120.570 -0.020 0.000 2.418 9 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 9 I C -1.142 174.964 176.117 -0.018 0.000 1.008 9 I CA -0.827 60.463 61.300 -0.016 0.000 1.104 9 I CB 2.417 40.410 38.000 -0.013 0.000 1.264 9 I HN 0.389 nan 8.210 nan 0.000 0.438 10 D N 7.217 127.611 120.400 -0.010 0.000 2.428 10 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 10 D C -0.817 175.482 176.300 -0.001 0.000 1.123 10 D CA -0.399 53.594 54.000 -0.011 0.000 0.869 10 D CB 1.106 41.908 40.800 0.004 0.000 1.032 10 D HN 0.242 nan 8.370 nan 0.000 0.506 11 L N 4.990 126.205 121.223 -0.014 0.000 2.358 11 L HA 0.561 4.900 4.340 -0.000 0.000 0.274 11 L C 0.392 177.263 176.870 0.002 0.000 1.136 11 L CA -0.201 54.639 54.840 -0.001 0.000 0.970 11 L CB 0.345 42.403 42.059 -0.002 0.000 1.314 11 L HN 0.406 nan 8.230 nan 0.000 0.427 12 G N 1.935 110.753 108.800 0.030 0.000 2.528 12 G HA2 0.335 4.295 3.960 -0.000 0.000 0.289 12 G HA3 0.335 4.295 3.960 -0.000 0.000 0.289 12 G C 0.578 175.520 174.900 0.070 0.000 1.192 12 G CA 0.014 45.143 45.100 0.048 0.000 0.921 12 G HN 0.531 nan 8.290 nan 0.000 0.512 13 T N -0.333 114.274 114.554 0.088 0.000 2.788 13 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 13 T C 2.465 177.242 174.700 0.128 0.000 1.044 13 T CA 2.330 64.502 62.100 0.120 0.000 1.139 13 T CB -0.159 68.792 68.868 0.138 0.000 0.867 13 T HN 0.745 nan 8.240 nan 0.000 0.454 14 T N -2.635 111.998 114.554 0.132 0.000 2.964 14 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 14 T C -0.078 174.536 174.700 -0.144 0.000 0.982 14 T CA -0.382 61.763 62.100 0.075 0.000 0.959 14 T CB 0.173 69.136 68.868 0.159 0.000 1.141 14 T HN 0.258 nan 8.240 nan 0.000 0.494 15 Y N 1.020 121.365 120.300 0.076 0.000 2.457 15 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 15 Y C -0.295 175.624 175.900 0.031 0.000 0.994 15 Y CA -0.954 57.174 58.100 0.047 0.000 1.031 15 Y CB 2.677 41.153 38.460 0.027 0.000 1.246 15 Y HN 0.037 nan 8.280 nan 0.000 0.449 16 S N 1.276 117.075 115.700 0.166 0.000 2.607 16 S HA 0.744 5.214 4.470 -0.000 0.000 0.303 16 S C -1.363 173.287 174.600 0.084 0.000 1.086 16 S CA -0.662 57.593 58.200 0.092 0.000 0.995 16 S CB 1.969 65.196 63.200 0.046 0.000 1.084 16 S HN 0.738 nan 8.310 nan 0.000 0.507 17 C N 1.879 121.207 119.300 0.046 0.000 2.880 17 C HA 0.824 5.283 4.460 -0.000 0.000 0.320 17 C C -1.054 173.938 174.990 0.003 0.000 1.176 17 C CA -0.313 58.721 59.018 0.026 0.000 1.390 17 C CB 0.815 28.571 27.740 0.028 0.000 1.846 17 C HN 0.746 nan 8.230 nan 0.000 0.478 18 V N 4.948 124.852 119.914 -0.016 0.000 2.588 18 V HA 0.961 5.081 4.120 -0.000 0.000 0.304 18 V C 0.100 176.154 176.094 -0.065 0.000 1.042 18 V CA 0.818 63.099 62.300 -0.032 0.000 0.877 18 V CB 1.642 33.449 31.823 -0.028 0.000 0.996 18 V HN 1.330 nan 8.190 nan 0.000 0.425 19 G N 3.603 112.361 108.800 -0.069 0.000 2.605 19 G HA2 0.706 4.666 3.960 -0.000 0.000 0.296 19 G HA3 0.706 4.666 3.960 -0.000 0.000 0.296 19 G C -1.788 173.054 174.900 -0.097 0.000 1.304 19 G CA -0.548 44.484 45.100 -0.113 0.000 0.941 19 G HN 1.205 nan 8.290 nan 0.000 0.475 20 V N 0.914 120.755 119.914 -0.121 0.000 2.808 20 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 20 V C -1.621 174.446 176.094 -0.044 0.000 1.099 20 V CA -1.056 61.210 62.300 -0.055 0.000 0.920 20 V CB 1.668 33.470 31.823 -0.036 0.000 1.014 20 V HN 0.724 nan 8.190 nan 0.000 0.425 21 F N 5.766 125.636 119.950 -0.135 0.000 2.420 21 F HA 0.677 5.203 4.527 -0.000 0.000 0.352 21 F C 0.080 175.814 175.800 -0.110 0.000 1.108 21 F CA 0.419 58.340 58.000 -0.132 0.000 1.162 21 F CB 0.867 39.803 39.000 -0.106 0.000 1.118 21 F HN 0.601 nan 8.300 nan 0.000 0.510 22 Q N 4.438 123.886 119.800 -0.586 0.000 2.295 22 Q HA 0.206 4.546 4.340 -0.000 0.000 0.268 22 Q C -1.069 174.608 176.000 -0.537 0.000 1.010 22 Q CA -0.910 54.601 55.803 -0.486 0.000 0.856 22 Q CB 1.614 30.152 28.738 -0.333 0.000 1.349 22 Q HN 0.894 nan 8.270 nan 0.000 0.412 23 H N 1.088 119.973 119.070 -0.309 0.000 2.748 23 H HA -0.239 4.317 4.556 0.000 0.000 0.322 23 H C 0.930 176.054 175.328 -0.340 0.000 1.208 23 H CA 0.686 56.597 56.048 -0.229 0.000 1.151 23 H CB -1.109 28.564 29.762 -0.148 0.000 1.505 23 H HN 1.118 nan 8.280 nan 0.000 0.429 24 G N 0.072 108.602 108.800 -0.451 0.000 2.200 24 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.267 24 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.267 24 G C 0.151 174.758 174.900 -0.487 0.000 0.993 24 G CA 1.111 45.996 45.100 -0.358 0.000 0.701 24 G HN 0.583 nan 8.290 nan 0.000 0.524 25 K N -0.612 119.348 120.400 -0.734 0.000 2.371 25 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 25 K C -0.405 175.889 176.600 -0.509 0.000 0.934 25 K CA -0.993 55.050 56.287 -0.407 0.000 0.798 25 K CB 3.068 35.448 32.500 -0.200 0.000 1.204 25 K HN 0.002 nan 8.250 nan 0.000 0.427 26 V N 2.071 121.768 119.914 -0.362 0.000 2.439 26 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 26 V C -0.296 175.568 176.094 -0.384 0.000 1.039 26 V CA -0.483 61.554 62.300 -0.439 0.000 0.913 26 V CB 1.295 32.539 31.823 -0.966 0.000 0.983 26 V HN 0.732 nan 8.190 nan 0.000 0.460 27 E N 3.813 123.834 120.200 -0.299 0.000 2.165 27 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 27 E C -1.148 175.291 176.600 -0.269 0.000 0.889 27 E CA -0.705 55.538 56.400 -0.262 0.000 0.756 27 E CB 1.382 30.920 29.700 -0.270 0.000 1.131 27 E HN 0.445 nan 8.360 nan 0.000 0.411 28 I N 5.768 126.212 120.570 -0.210 0.000 2.301 28 I HA 0.197 4.366 4.170 -0.000 0.000 0.292 28 I C 0.181 176.171 176.117 -0.211 0.000 1.046 28 I CA -0.375 60.829 61.300 -0.161 0.000 1.282 28 I CB 0.238 38.196 38.000 -0.070 0.000 1.409 28 I HN 0.535 nan 8.210 nan 0.000 0.484 29 I N 5.719 126.140 120.570 -0.248 0.000 2.517 29 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 29 I C 0.998 177.033 176.117 -0.137 0.000 1.106 29 I CA -0.098 61.028 61.300 -0.291 0.000 1.402 29 I CB 0.662 38.497 38.000 -0.276 0.000 1.399 29 I HN 0.606 nan 8.210 nan 0.000 0.535 30 A N 5.916 128.674 122.820 -0.104 0.000 2.304 30 A HA 0.412 4.732 4.320 -0.000 0.000 0.271 30 A C 0.099 177.680 177.584 -0.005 0.000 1.091 30 A CA -0.612 51.404 52.037 -0.036 0.000 0.812 30 A CB 0.364 19.354 19.000 -0.018 0.000 1.056 30 A HN 0.847 nan 8.150 nan 0.000 0.489 31 N N -0.080 118.622 118.700 0.005 0.000 2.495 31 N HA 0.189 4.929 4.740 -0.000 0.000 0.294 31 N C -0.026 175.494 175.510 0.017 0.000 1.276 31 N CA 0.151 53.208 53.050 0.013 0.000 0.973 31 N CB -0.231 38.263 38.487 0.011 0.000 1.143 31 N HN 0.547 nan 8.380 nan 0.000 0.589 32 D N -0.932 119.476 120.400 0.014 0.000 2.123 32 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 32 D C 1.137 177.442 176.300 0.009 0.000 0.992 32 D CA 1.531 55.538 54.000 0.012 0.000 0.833 32 D CB -0.209 40.594 40.800 0.006 0.000 0.954 32 D HN 0.589 nan 8.370 nan 0.000 0.455 33 Q N -0.489 119.315 119.800 0.006 0.000 2.444 33 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 33 Q C 1.050 177.053 176.000 0.006 0.000 0.948 33 Q CA 0.465 56.270 55.803 0.004 0.000 0.946 33 Q CB 0.597 29.335 28.738 0.001 0.000 1.027 33 Q HN 0.468 nan 8.270 nan 0.000 0.513 34 G N 1.412 110.217 108.800 0.009 0.000 2.157 34 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.248 34 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.248 34 G C -0.174 174.728 174.900 0.002 0.000 0.979 34 G CA -0.118 44.987 45.100 0.007 0.000 0.650 34 G HN 0.251 nan 8.290 nan 0.000 0.529 35 N N -0.350 118.353 118.700 0.005 0.000 2.524 35 N HA 0.526 5.266 4.740 -0.000 0.000 0.283 35 N C 1.204 176.714 175.510 0.001 0.000 1.142 35 N CA -0.468 52.584 53.050 0.004 0.000 0.984 35 N CB 0.802 39.303 38.487 0.022 0.000 1.155 35 N HN 0.286 nan 8.380 nan 0.000 0.467 36 R N -0.667 119.828 120.500 -0.009 0.000 2.297 36 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 36 R C 0.097 176.397 176.300 0.000 0.000 0.943 36 R CA 0.428 56.518 56.100 -0.017 0.000 1.038 36 R CB 0.145 30.428 30.300 -0.027 0.000 0.957 36 R HN 0.697 nan 8.270 nan 0.000 0.484 37 T N -2.206 112.364 114.554 0.027 0.000 2.909 37 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 37 T C -0.300 174.502 174.700 0.171 0.000 1.073 37 T CA -0.876 61.277 62.100 0.088 0.000 0.999 37 T CB 2.323 71.228 68.868 0.061 0.000 1.098 37 T HN 0.001 nan 8.240 nan 0.000 0.477 38 T N 0.213 114.875 114.554 0.180 0.000 2.841 38 T HA 0.683 5.033 4.350 -0.000 0.000 0.283 38 T C -3.123 171.608 174.700 0.051 0.000 1.000 38 T CA -2.348 59.824 62.100 0.120 0.000 0.977 38 T CB 1.280 70.171 68.868 0.038 0.000 0.979 38 T HN 0.392 nan 8.240 nan 0.000 0.446 39 P HA 0.175 nan 4.420 nan 0.000 0.266 39 P C -0.088 177.153 177.300 -0.099 0.000 1.195 39 P CA -0.191 62.647 63.100 -0.436 0.000 0.768 39 P CB 0.364 31.740 31.700 -0.539 0.000 0.838 40 S N 1.674 117.369 115.700 -0.008 0.000 3.324 40 S HA 0.190 4.660 4.470 -0.000 0.000 0.229 40 S C -0.410 174.261 174.600 0.117 0.000 1.417 40 S CA 0.039 58.269 58.200 0.051 0.000 1.211 40 S CB -1.147 62.069 63.200 0.028 0.000 1.157 40 S HN 0.310 nan 8.310 nan 0.000 0.491 41 Y N 0.412 120.634 120.300 -0.130 0.000 2.387 41 Y HA 0.592 5.141 4.550 -0.000 0.000 0.336 41 Y C 0.075 175.869 175.900 -0.176 0.000 1.067 41 Y CA -1.299 56.736 58.100 -0.108 0.000 1.114 41 Y CB 1.344 39.745 38.460 -0.099 0.000 1.208 41 Y HN -0.022 nan 8.280 nan 0.000 0.458 42 V N 2.509 122.329 119.914 -0.156 0.000 2.623 42 V HA 0.845 4.964 4.120 -0.000 0.000 0.304 42 V C -0.704 175.120 176.094 -0.451 0.000 1.054 42 V CA -1.006 61.076 62.300 -0.364 0.000 0.882 42 V CB 1.510 33.042 31.823 -0.484 0.000 1.002 42 V HN 0.852 nan 8.190 nan 0.000 0.424 43 A N 4.433 126.943 122.820 -0.515 0.000 2.371 43 A HA 0.964 5.283 4.320 -0.000 0.000 0.311 43 A C -1.362 175.876 177.584 -0.577 0.000 1.068 43 A CA -0.382 51.427 52.037 -0.380 0.000 0.744 43 A CB 1.118 20.054 19.000 -0.106 0.000 1.239 43 A HN 0.611 nan 8.150 nan 0.000 0.435 44 F N 1.205 121.145 119.950 -0.017 0.000 2.482 44 F HA 0.648 5.174 4.527 -0.001 0.000 0.331 44 F C 1.024 176.918 175.800 0.156 0.000 1.115 44 F CA -0.044 57.982 58.000 0.043 0.000 0.955 44 F CB 2.613 41.633 39.000 0.034 0.000 1.136 44 F HN 0.739 nan 8.300 nan 0.000 0.452 45 T N -2.584 112.205 114.554 0.392 0.000 2.676 45 T HA 0.324 4.674 4.350 -0.000 0.000 0.269 45 T C 0.519 175.357 174.700 0.230 0.000 0.952 45 T CA -0.663 61.592 62.100 0.257 0.000 1.040 45 T CB 1.308 70.270 68.868 0.157 0.000 1.352 45 T HN 0.335 nan 8.240 nan 0.000 0.554 46 D N 1.024 121.493 120.400 0.114 0.000 2.117 46 D HA -0.024 4.615 4.640 -0.000 0.000 0.198 46 D C 2.143 178.440 176.300 -0.005 0.000 0.982 46 D CA 2.212 56.232 54.000 0.033 0.000 0.828 46 D CB -0.421 40.393 40.800 0.024 0.000 0.967 46 D HN 0.818 nan 8.370 nan 0.000 0.464 47 T N -2.135 112.452 114.554 0.053 0.000 3.014 47 T HA 0.129 4.478 4.350 -0.000 0.000 0.250 47 T C 0.745 175.527 174.700 0.137 0.000 1.060 47 T CA -0.171 61.960 62.100 0.052 0.000 1.040 47 T CB 0.681 69.576 68.868 0.045 0.000 0.971 47 T HN 0.364 nan 8.240 nan 0.000 0.497 48 E N 0.063 120.418 120.200 0.258 0.000 2.442 48 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 48 E C -1.499 175.286 176.600 0.309 0.000 1.082 48 E CA -1.316 55.276 56.400 0.321 0.000 0.861 48 E CB 1.270 31.055 29.700 0.141 0.000 1.462 48 E HN 0.045 nan 8.360 nan 0.000 0.458 49 R N 1.129 121.680 120.500 0.085 0.000 2.337 49 R HA 0.403 4.743 4.340 -0.000 0.000 0.319 49 R C -1.474 174.709 176.300 -0.194 0.000 0.954 49 R CA -0.658 55.322 56.100 -0.201 0.000 0.840 49 R CB 0.721 30.864 30.300 -0.263 0.000 1.164 49 R HN 0.351 nan 8.270 nan 0.000 0.472 50 L N 6.206 127.277 121.223 -0.253 0.000 2.295 50 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 50 L C -0.372 176.364 176.870 -0.224 0.000 1.035 50 L CA -0.515 54.220 54.840 -0.175 0.000 0.806 50 L CB 1.647 43.641 42.059 -0.108 0.000 1.214 50 L HN 0.598 nan 8.230 nan 0.000 0.426 51 I N 1.952 122.430 120.570 -0.153 0.000 2.608 51 I HA 0.733 4.903 4.170 -0.000 0.000 0.295 51 I C 0.744 176.813 176.117 -0.079 0.000 1.049 51 I CA -0.414 60.803 61.300 -0.138 0.000 1.063 51 I CB 1.851 39.767 38.000 -0.140 0.000 1.248 51 I HN 0.717 nan 8.210 nan 0.000 0.424 52 G N 4.462 113.229 108.800 -0.054 0.000 2.509 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 52 G C 0.410 175.268 174.900 -0.071 0.000 1.152 52 G CA 0.347 45.419 45.100 -0.047 0.000 0.951 52 G HN 0.573 nan 8.290 nan 0.000 0.559 53 D N 0.859 121.221 120.400 -0.063 0.000 2.097 53 D HA 0.011 4.651 4.640 -0.000 0.000 0.195 53 D C 2.885 179.143 176.300 -0.069 0.000 0.989 53 D CA 2.245 56.201 54.000 -0.073 0.000 0.827 53 D CB -0.728 40.050 40.800 -0.037 0.000 0.966 53 D HN 0.809 nan 8.370 nan 0.000 0.456 54 A N 1.279 124.070 122.820 -0.049 0.000 1.948 54 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 54 A C 2.316 179.876 177.584 -0.040 0.000 1.177 54 A CA 2.472 54.486 52.037 -0.039 0.000 0.636 54 A CB -0.617 18.363 19.000 -0.034 0.000 0.815 54 A HN 0.270 nan 8.150 nan 0.000 0.449 55 A N -0.398 122.394 122.820 -0.047 0.000 1.841 55 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 55 A C 2.132 179.721 177.584 0.008 0.000 1.195 55 A CA 1.900 53.926 52.037 -0.019 0.000 0.611 55 A CB -0.493 18.499 19.000 -0.012 0.000 0.835 55 A HN 0.516 nan 8.150 nan 0.000 0.443 56 K N -0.194 120.145 120.400 -0.103 0.000 2.209 56 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 56 K C 0.864 177.365 176.600 -0.166 0.000 1.048 56 K CA 1.369 57.466 56.287 -0.317 0.000 0.940 56 K CB -0.167 31.901 32.500 -0.720 0.000 0.729 56 K HN 0.383 nan 8.250 nan 0.000 0.451 57 N N 1.197 119.837 118.700 -0.100 0.000 2.571 57 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 57 N C 0.372 175.873 175.510 -0.015 0.000 1.154 57 N CA 0.785 53.802 53.050 -0.054 0.000 0.907 57 N CB 0.473 38.936 38.487 -0.040 0.000 0.977 57 N HN 0.493 nan 8.380 nan 0.000 0.449 58 Q N -2.352 117.452 119.800 0.006 0.000 2.073 58 Q HA 0.222 4.562 4.340 -0.000 0.000 0.215 58 Q C 0.954 176.998 176.000 0.074 0.000 0.776 58 Q CA -0.140 55.685 55.803 0.037 0.000 1.008 58 Q CB -0.414 28.345 28.738 0.035 0.000 1.196 58 Q HN -0.080 nan 8.270 nan 0.000 0.458 59 V N 0.497 120.469 119.914 0.097 0.000 2.688 59 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 59 V C 1.962 178.145 176.094 0.148 0.000 1.084 59 V CA 2.190 64.593 62.300 0.171 0.000 1.103 59 V CB -0.356 31.618 31.823 0.253 0.000 0.688 59 V HN 0.597 nan 8.190 nan 0.000 0.480 60 A N -0.919 121.961 122.820 0.100 0.000 2.016 60 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 60 A C 2.137 179.772 177.584 0.086 0.000 1.162 60 A CA 1.821 53.912 52.037 0.089 0.000 0.662 60 A CB -0.357 18.681 19.000 0.063 0.000 0.812 60 A HN 0.616 nan 8.150 nan 0.000 0.450 61 M N -1.448 118.201 119.600 0.081 0.000 2.357 61 M HA 0.125 4.605 4.480 -0.000 0.000 0.266 61 M C 0.440 176.793 176.300 0.088 0.000 1.095 61 M CA 1.082 56.426 55.300 0.074 0.000 1.156 61 M CB 0.457 33.093 32.600 0.060 0.000 1.365 61 M HN 0.300 nan 8.290 nan 0.000 0.447 62 N N 0.418 119.182 118.700 0.107 0.000 2.818 62 N HA 0.251 4.991 4.740 -0.000 0.000 0.301 62 N C -2.202 173.403 175.510 0.158 0.000 1.821 62 N CA -2.112 51.011 53.050 0.123 0.000 0.930 62 N CB 0.467 39.024 38.487 0.117 0.000 1.263 62 N HN 0.141 nan 8.380 nan 0.000 0.487 63 P HA -0.162 nan 4.420 nan 0.000 0.216 63 P C 1.026 178.468 177.300 0.235 0.000 1.153 63 P CA 1.645 64.873 63.100 0.213 0.000 0.858 63 P CB -0.085 31.724 31.700 0.181 0.000 0.789 64 T N -4.023 110.645 114.554 0.190 0.000 3.035 64 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 64 T C 1.350 176.177 174.700 0.211 0.000 1.109 64 T CA 0.731 62.949 62.100 0.196 0.000 1.119 64 T CB -0.715 68.240 68.868 0.144 0.000 0.900 64 T HN 0.060 nan 8.240 nan 0.000 0.503 65 N N 0.986 119.805 118.700 0.198 0.000 2.234 65 N HA 0.127 4.867 4.740 -0.000 0.000 0.227 65 N C -0.664 174.962 175.510 0.193 0.000 1.151 65 N CA 0.030 53.210 53.050 0.216 0.000 0.865 65 N CB 1.142 39.767 38.487 0.230 0.000 1.066 65 N HN 0.332 nan 8.380 nan 0.000 0.515 66 T N 1.237 115.887 114.554 0.160 0.000 2.788 66 T HA 0.361 4.710 4.350 -0.000 0.000 0.296 66 T C 0.232 174.908 174.700 -0.040 0.000 1.009 66 T CA -0.352 61.809 62.100 0.100 0.000 0.949 66 T CB 2.023 71.028 68.868 0.229 0.000 0.946 66 T HN -0.254 nan 8.240 nan 0.000 0.453 67 V N 5.782 125.505 119.914 -0.319 0.000 2.481 67 V HA 0.771 4.890 4.120 -0.000 0.000 0.286 67 V C -0.274 175.431 176.094 -0.649 0.000 1.042 67 V CA -0.665 61.135 62.300 -0.833 0.000 0.928 67 V CB 0.381 31.722 31.823 -0.804 0.000 0.986 67 V HN 0.861 nan 8.190 nan 0.000 0.462 68 F N 0.236 119.737 119.950 -0.748 0.000 2.869 68 F HA 0.712 5.239 4.527 -0.000 0.000 0.325 68 F C 0.106 175.679 175.800 -0.378 0.000 1.184 68 F CA -1.399 56.205 58.000 -0.659 0.000 0.951 68 F CB 0.761 39.125 39.000 -1.060 0.000 1.421 68 F HN 0.395 nan 8.300 nan 0.000 0.501 69 D N -0.312 120.174 120.400 0.142 0.000 2.983 69 D HA -0.211 4.428 4.640 -0.000 0.000 0.225 69 D C 1.365 177.627 176.300 -0.063 0.000 1.174 69 D CA 1.103 55.199 54.000 0.160 0.000 0.831 69 D CB -1.173 39.897 40.800 0.451 0.000 1.104 69 D HN 0.926 nan 8.370 nan 0.000 0.421 70 A N 0.042 122.766 122.820 -0.159 0.000 2.024 70 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 70 A C 2.059 179.641 177.584 -0.003 0.000 1.164 70 A CA 2.040 53.983 52.037 -0.156 0.000 0.643 70 A CB -0.274 18.627 19.000 -0.165 0.000 0.806 70 A HN 0.343 nan 8.150 nan 0.000 0.451 71 K N -0.268 120.176 120.400 0.073 0.000 2.209 71 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 71 K C 2.004 178.743 176.600 0.232 0.000 1.048 71 K CA 1.136 57.526 56.287 0.172 0.000 0.940 71 K CB -0.121 32.490 32.500 0.185 0.000 0.729 71 K HN 0.475 nan 8.250 nan 0.000 0.451 72 R N -0.221 120.421 120.500 0.236 0.000 2.235 72 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 72 R C 1.515 177.968 176.300 0.254 0.000 1.059 72 R CA 0.376 56.660 56.100 0.306 0.000 0.997 72 R CB 0.121 30.710 30.300 0.482 0.000 0.884 72 R HN 0.152 nan 8.270 nan 0.000 0.462 73 L N 0.407 121.728 121.223 0.165 0.000 2.286 73 L HA 0.185 4.524 4.340 -0.000 0.000 0.203 73 L C 1.236 178.140 176.870 0.057 0.000 1.068 73 L CA 0.209 55.123 54.840 0.124 0.000 0.811 73 L CB -0.586 41.513 42.059 0.067 0.000 0.989 73 L HN 0.103 nan 8.230 nan 0.000 0.467 74 I N 1.078 121.669 120.570 0.034 0.000 3.076 74 I HA -0.143 4.027 4.170 -0.000 0.000 0.321 74 I C 1.436 177.500 176.117 -0.088 0.000 1.216 74 I CA 1.408 62.705 61.300 -0.004 0.000 1.460 74 I CB 0.363 38.381 38.000 0.029 0.000 1.313 74 I HN 0.634 nan 8.210 nan 0.000 0.546 75 G N 5.607 114.366 108.800 -0.069 0.000 2.187 75 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 75 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 75 G C 0.391 175.241 174.900 -0.084 0.000 1.000 75 G CA 0.735 45.775 45.100 -0.101 0.000 0.718 75 G HN 0.748 nan 8.290 nan 0.000 0.519 76 R N -0.776 119.704 120.500 -0.034 0.000 2.856 76 R HA 0.736 5.076 4.340 -0.000 0.000 0.258 76 R C 0.458 176.785 176.300 0.046 0.000 1.066 76 R CA -1.030 55.068 56.100 -0.003 0.000 1.045 76 R CB 0.910 31.217 30.300 0.012 0.000 1.178 76 R HN 0.246 nan 8.270 nan 0.000 0.499 77 R N 0.816 121.348 120.500 0.054 0.000 2.643 77 R HA 0.182 4.521 4.340 -0.000 0.000 0.272 77 R C 0.590 176.969 176.300 0.132 0.000 0.995 77 R CA -0.420 55.739 56.100 0.099 0.000 1.032 77 R CB 0.670 31.017 30.300 0.080 0.000 1.126 77 R HN 0.545 nan 8.270 nan 0.000 0.505 78 F N 1.799 121.783 119.950 0.056 0.000 2.186 78 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 78 F C 1.407 177.235 175.800 0.047 0.000 1.090 78 F CA 2.155 60.193 58.000 0.062 0.000 1.307 78 F CB 0.029 39.063 39.000 0.057 0.000 1.019 78 F HN 0.696 nan 8.300 nan 0.000 0.489 79 D N -1.341 119.166 120.400 0.177 0.000 2.350 79 D HA -0.162 4.478 4.640 -0.000 0.000 0.216 79 D C 0.573 176.868 176.300 -0.008 0.000 0.968 79 D CA 0.362 54.414 54.000 0.087 0.000 0.894 79 D CB -0.710 40.159 40.800 0.115 0.000 0.909 79 D HN 0.175 nan 8.370 nan 0.000 0.520 80 D N 0.367 120.755 120.400 -0.021 0.000 2.487 80 D HA 0.032 4.671 4.640 -0.000 0.000 0.243 80 D C 1.348 177.613 176.300 -0.060 0.000 1.154 80 D CA 0.223 54.207 54.000 -0.025 0.000 0.876 80 D CB 1.196 41.992 40.800 -0.006 0.000 1.161 80 D HN 0.202 nan 8.370 nan 0.000 0.478 81 A N 3.953 126.749 122.820 -0.041 0.000 1.986 81 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 81 A C 2.318 179.867 177.584 -0.057 0.000 1.171 81 A CA 1.228 53.233 52.037 -0.053 0.000 0.640 81 A CB -0.362 18.618 19.000 -0.034 0.000 0.811 81 A HN 0.562 nan 8.150 nan 0.000 0.451 82 V N -0.490 119.408 119.914 -0.026 0.000 2.261 82 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 82 V C 2.573 178.651 176.094 -0.026 0.000 1.047 82 V CA 2.086 64.388 62.300 0.003 0.000 1.015 82 V CB -0.894 30.960 31.823 0.051 0.000 0.642 82 V HN 0.392 nan 8.190 nan 0.000 0.446 83 V N -0.410 119.484 119.914 -0.034 0.000 2.287 83 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 83 V C 2.628 178.609 176.094 -0.189 0.000 1.053 83 V CA 1.855 64.122 62.300 -0.055 0.000 1.027 83 V CB -0.750 31.017 31.823 -0.093 0.000 0.646 83 V HN 0.521 nan 8.190 nan 0.000 0.447 84 Q N 0.012 119.676 119.800 -0.227 0.000 2.096 84 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 84 Q C 2.529 178.389 176.000 -0.233 0.000 0.982 84 Q CA 2.109 57.764 55.803 -0.246 0.000 0.850 84 Q CB -0.676 27.948 28.738 -0.191 0.000 0.901 84 Q HN 0.666 nan 8.270 nan 0.000 0.422 85 S N 1.324 116.905 115.700 -0.198 0.000 2.355 85 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 85 S C 1.495 175.907 174.600 -0.314 0.000 1.031 85 S CA 1.200 59.275 58.200 -0.209 0.000 0.993 85 S CB -0.227 62.887 63.200 -0.142 0.000 0.859 85 S HN 0.322 nan 8.310 nan 0.000 0.453 86 D N 2.258 122.448 120.400 -0.350 0.000 2.087 86 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 86 D C 2.028 177.643 176.300 -1.141 0.000 0.993 86 D CA 1.460 55.059 54.000 -0.669 0.000 0.828 86 D CB -0.531 39.863 40.800 -0.676 0.000 0.968 86 D HN 0.541 nan 8.370 nan 0.000 0.448 87 M N -0.163 118.917 119.600 -0.867 0.000 2.521 87 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 87 M C 1.146 177.178 176.300 -0.447 0.000 1.068 87 M CA 1.474 56.481 55.300 -0.488 0.000 1.060 87 M CB -0.315 32.280 32.600 -0.008 0.000 1.398 87 M HN -0.189 nan 8.290 nan 0.000 0.473 88 K N -0.261 119.785 120.400 -0.591 0.000 2.555 88 K HA -0.025 4.295 4.320 -0.000 0.000 0.193 88 K C 0.782 176.892 176.600 -0.816 0.000 1.032 88 K CA 0.601 56.503 56.287 -0.641 0.000 1.004 88 K CB -0.111 31.948 32.500 -0.735 0.000 0.804 88 K HN 0.646 nan 8.250 nan 0.000 0.496 89 H N -1.923 116.918 119.070 -0.383 0.000 3.241 89 H HA 0.083 4.639 4.556 -0.001 0.000 0.260 89 H C -0.059 175.153 175.328 -0.193 0.000 1.084 89 H CA -0.273 55.609 56.048 -0.277 0.000 1.203 89 H CB 0.361 29.951 29.762 -0.286 0.000 1.524 89 H HN 0.066 nan 8.280 nan 0.000 0.521 90 W N 4.364 125.515 121.300 -0.248 0.000 2.272 90 W HA 0.219 4.879 4.660 0.000 0.000 0.318 90 W C -1.492 174.695 176.519 -0.553 0.000 1.255 90 W CA -2.357 54.602 57.345 -0.644 0.000 1.200 90 W CB 0.317 28.911 29.460 -1.444 0.000 1.170 90 W HN 0.032 nan 8.180 nan 0.000 0.549 91 P HA -0.028 nan 4.420 nan 0.000 0.249 91 P C -0.331 177.000 177.300 0.051 0.000 1.241 91 P CA 0.487 63.601 63.100 0.024 0.000 0.781 91 P CB -0.082 31.733 31.700 0.191 0.000 1.088 92 F N -1.937 118.052 119.950 0.066 0.000 2.575 92 F HA 0.652 5.180 4.527 0.000 0.000 0.330 92 F C 0.229 176.058 175.800 0.049 0.000 1.056 92 F CA -2.272 55.740 58.000 0.019 0.000 0.964 92 F CB 0.419 39.369 39.000 -0.083 0.000 1.258 92 F HN -0.403 nan 8.300 nan 0.000 0.484 93 M N 1.989 121.766 119.600 0.296 0.000 2.235 93 M HA 0.527 5.007 4.480 -0.000 0.000 0.351 93 M C -1.176 175.285 176.300 0.269 0.000 1.178 93 M CA -0.677 54.748 55.300 0.209 0.000 1.143 93 M CB 1.645 34.323 32.600 0.131 0.000 1.530 93 M HN 0.483 nan 8.290 nan 0.000 0.461 94 V N 4.465 124.530 119.914 0.252 0.000 2.443 94 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 94 V C -0.335 175.950 176.094 0.319 0.000 1.021 94 V CA -0.801 61.675 62.300 0.294 0.000 0.848 94 V CB 1.611 33.653 31.823 0.365 0.000 0.998 94 V HN 0.716 nan 8.190 nan 0.000 0.424 95 V N 1.831 121.866 119.914 0.203 0.000 2.994 95 V HA 0.726 4.846 4.120 -0.000 0.000 0.318 95 V C -0.186 175.831 176.094 -0.128 0.000 1.085 95 V CA -0.840 61.489 62.300 0.047 0.000 0.998 95 V CB 2.109 33.904 31.823 -0.046 0.000 1.063 95 V HN 0.705 nan 8.190 nan 0.000 0.447 96 N N 1.648 119.989 118.700 -0.599 0.000 2.509 96 N HA 0.326 5.066 4.740 -0.000 0.000 0.287 96 N C -1.223 174.105 175.510 -0.303 0.000 1.121 96 N CA -0.110 52.474 53.050 -0.776 0.000 0.977 96 N CB 1.505 39.241 38.487 -1.253 0.000 1.167 96 N HN 1.032 nan 8.380 nan 0.000 0.476 97 D N 2.186 122.501 120.400 -0.142 0.000 2.381 97 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 97 D C -0.657 175.654 176.300 0.018 0.000 1.297 97 D CA -0.206 53.764 54.000 -0.050 0.000 0.931 97 D CB 0.126 40.918 40.800 -0.014 0.000 1.334 97 D HN 0.703 nan 8.370 nan 0.000 0.535 98 A N 2.280 125.088 122.820 -0.019 0.000 2.822 98 A HA -0.061 4.258 4.320 -0.000 0.000 0.287 98 A C 1.500 179.099 177.584 0.025 0.000 1.479 98 A CA 1.920 53.960 52.037 0.004 0.000 0.779 98 A CB -1.926 17.088 19.000 0.023 0.000 1.022 98 A HN 1.568 nan 8.150 nan 0.000 0.532 99 G N -2.078 106.735 108.800 0.021 0.000 2.345 99 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 99 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 99 G C 0.290 175.278 174.900 0.148 0.000 1.058 99 G CA 0.391 45.538 45.100 0.079 0.000 0.632 99 G HN 1.155 nan 8.290 nan 0.000 0.508 100 R N 2.176 122.761 120.500 0.141 0.000 2.490 100 R HA 0.392 4.732 4.340 -0.000 0.000 0.280 100 R C -2.356 174.102 176.300 0.262 0.000 1.077 100 R CA -1.029 55.195 56.100 0.206 0.000 1.065 100 R CB 1.030 31.469 30.300 0.232 0.000 1.003 100 R HN 0.313 nan 8.270 nan 0.000 0.470 101 P HA 0.279 nan 4.420 nan 0.000 0.284 101 P C -1.127 176.313 177.300 0.232 0.000 1.258 101 P CA -0.469 62.854 63.100 0.371 0.000 0.824 101 P CB 1.396 33.320 31.700 0.373 0.000 1.038 102 K N 0.781 121.266 120.400 0.142 0.000 2.498 102 K HA 0.459 4.779 4.320 -0.000 0.000 0.254 102 K C -1.015 175.605 176.600 0.032 0.000 0.933 102 K CA -1.057 55.229 56.287 -0.002 0.000 0.806 102 K CB 2.441 34.813 32.500 -0.214 0.000 1.301 102 K HN 0.130 nan 8.250 nan 0.000 0.432 103 V N 2.226 122.143 119.914 0.005 0.000 2.465 103 V HA 0.196 4.316 4.120 -0.000 0.000 0.279 103 V C -0.099 175.993 176.094 -0.002 0.000 1.045 103 V CA -0.479 61.829 62.300 0.013 0.000 0.938 103 V CB 1.245 32.986 31.823 -0.137 0.000 0.986 103 V HN 0.691 nan 8.190 nan 0.000 0.467 104 Q N 3.614 123.432 119.800 0.030 0.000 2.333 104 Q HA 0.671 5.010 4.340 -0.000 0.000 0.265 104 Q C -0.990 175.016 176.000 0.010 0.000 0.989 104 Q CA -0.463 55.331 55.803 -0.016 0.000 0.842 104 Q CB 1.916 30.645 28.738 -0.014 0.000 1.262 104 Q HN 0.789 nan 8.270 nan 0.000 0.451 105 V N 0.211 120.098 119.914 -0.044 0.000 3.155 105 V HA 0.625 4.745 4.120 -0.000 0.000 0.313 105 V C -0.929 175.150 176.094 -0.024 0.000 1.162 105 V CA -1.013 61.279 62.300 -0.013 0.000 1.048 105 V CB 1.977 33.766 31.823 -0.058 0.000 1.092 105 V HN 0.845 nan 8.190 nan 0.000 0.447 106 E N 0.898 121.130 120.200 0.054 0.000 2.114 106 E HA 0.364 4.713 4.350 -0.000 0.000 0.266 106 E C -2.209 174.492 176.600 0.168 0.000 0.896 106 E CA -0.636 55.806 56.400 0.070 0.000 0.750 106 E CB 1.359 31.101 29.700 0.070 0.000 1.121 106 E HN 0.754 nan 8.360 nan 0.000 0.413 107 Y N 4.513 124.801 120.300 -0.020 0.000 2.334 107 Y HA 0.236 4.786 4.550 -0.001 0.000 0.336 107 Y C -0.422 175.502 175.900 0.040 0.000 0.960 107 Y CA -1.256 56.872 58.100 0.047 0.000 1.164 107 Y CB 0.666 39.132 38.460 0.009 0.000 1.155 107 Y HN 0.604 nan 8.280 nan 0.000 0.478 108 K N 4.983 125.227 120.400 -0.259 0.000 3.257 108 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 108 K C 0.985 177.496 176.600 -0.148 0.000 0.984 108 K CA 0.844 56.947 56.287 -0.307 0.000 0.739 108 K CB -1.587 30.566 32.500 -0.578 0.000 1.351 108 K HN 1.291 nan 8.250 nan 0.000 0.463 109 G N -0.631 108.133 108.800 -0.059 0.000 2.377 109 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.250 109 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.250 109 G C -0.001 174.880 174.900 -0.032 0.000 1.039 109 G CA 0.785 45.864 45.100 -0.035 0.000 0.625 109 G HN 0.390 nan 8.290 nan 0.000 0.526 110 E N 1.129 121.300 120.200 -0.047 0.000 2.204 110 E HA 0.517 4.867 4.350 -0.000 0.000 0.276 110 E C -0.036 176.545 176.600 -0.031 0.000 0.974 110 E CA -0.217 56.159 56.400 -0.041 0.000 0.815 110 E CB 1.195 30.863 29.700 -0.054 0.000 1.119 110 E HN 0.143 nan 8.360 nan 0.000 0.393 111 T N 3.541 118.069 114.554 -0.043 0.000 2.834 111 T HA 0.235 4.584 4.350 -0.000 0.000 0.298 111 T C 0.049 174.682 174.700 -0.112 0.000 0.966 111 T CA 0.125 62.189 62.100 -0.060 0.000 1.141 111 T CB 0.312 69.147 68.868 -0.056 0.000 0.905 111 T HN 0.126 nan 8.240 nan 0.000 0.535 112 K N 1.853 122.156 120.400 -0.162 0.000 2.426 112 K HA 0.609 4.928 4.320 -0.000 0.000 0.251 112 K C -0.571 175.784 176.600 -0.409 0.000 0.941 112 K CA -0.863 55.236 56.287 -0.313 0.000 0.808 112 K CB 2.012 34.303 32.500 -0.348 0.000 1.265 112 K HN 0.638 nan 8.250 nan 0.000 0.432 113 S N 1.179 116.548 115.700 -0.552 0.000 2.566 113 S HA 0.751 5.221 4.470 -0.000 0.000 0.298 113 S C -0.961 173.183 174.600 -0.760 0.000 1.083 113 S CA -0.736 57.177 58.200 -0.478 0.000 0.978 113 S CB 0.682 63.676 63.200 -0.343 0.000 1.073 113 S HN 0.377 nan 8.310 nan 0.000 0.491 114 F N 0.484 120.265 119.950 -0.282 0.000 2.565 114 F HA 0.499 5.025 4.527 -0.002 0.000 0.313 114 F C -0.784 174.881 175.800 -0.226 0.000 1.091 114 F CA -0.955 56.901 58.000 -0.241 0.000 0.915 114 F CB 1.358 40.261 39.000 -0.161 0.000 1.208 114 F HN 0.573 nan 8.300 nan 0.000 0.453 115 Y N 3.801 124.188 120.300 0.145 0.000 2.346 115 Y HA 0.192 4.743 4.550 0.002 0.000 0.330 115 Y C -1.260 174.676 175.900 0.061 0.000 1.178 115 Y CA -1.901 56.243 58.100 0.074 0.000 1.331 115 Y CB 0.359 38.848 38.460 0.049 0.000 1.253 115 Y HN 0.333 nan 8.280 nan 0.000 0.529 116 P HA -0.273 nan 4.420 nan 0.000 0.217 116 P C 0.838 178.173 177.300 0.057 0.000 1.151 116 P CA 2.106 65.247 63.100 0.069 0.000 0.849 116 P CB 0.265 31.998 31.700 0.056 0.000 0.787 117 E N 0.850 121.104 120.200 0.090 0.000 2.204 117 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 117 E C 1.674 178.309 176.600 0.059 0.000 0.989 117 E CA 1.045 57.479 56.400 0.057 0.000 0.824 117 E CB -0.778 28.944 29.700 0.037 0.000 0.756 117 E HN 0.405 nan 8.360 nan 0.000 0.477 118 E N 0.995 121.261 120.200 0.111 0.000 2.107 118 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 118 E C 2.365 178.951 176.600 -0.024 0.000 0.982 118 E CA 1.064 57.524 56.400 0.099 0.000 0.809 118 E CB 0.052 29.905 29.700 0.255 0.000 0.756 118 E HN 0.087 nan 8.360 nan 0.000 0.459 119 V N 1.241 121.118 119.914 -0.062 0.000 2.261 119 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 119 V C 2.303 178.323 176.094 -0.124 0.000 1.047 119 V CA 1.955 64.155 62.300 -0.167 0.000 1.015 119 V CB -0.540 31.170 31.823 -0.188 0.000 0.642 119 V HN 0.189 nan 8.190 nan 0.000 0.446 120 S N 0.895 116.554 115.700 -0.069 0.000 2.383 120 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 120 S C 2.214 176.792 174.600 -0.038 0.000 1.030 120 S CA 1.704 59.878 58.200 -0.044 0.000 1.002 120 S CB -0.449 62.747 63.200 -0.007 0.000 0.829 120 S HN 0.840 nan 8.310 nan 0.000 0.467 121 S N 1.444 117.127 115.700 -0.028 0.000 2.419 121 S HA -0.062 4.407 4.470 -0.000 0.000 0.233 121 S C 1.783 176.357 174.600 -0.043 0.000 1.016 121 S CA 0.997 59.184 58.200 -0.021 0.000 0.974 121 S CB -0.491 62.708 63.200 -0.001 0.000 0.786 121 S HN 0.397 nan 8.310 nan 0.000 0.492 122 M N 0.964 120.517 119.600 -0.079 0.000 2.099 122 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 122 M C 2.277 178.523 176.300 -0.090 0.000 1.067 122 M CA 1.456 56.691 55.300 -0.108 0.000 1.124 122 M CB -0.573 31.915 32.600 -0.186 0.000 1.353 122 M HN 0.236 nan 8.290 nan 0.000 0.410 123 V N 0.306 120.169 119.914 -0.085 0.000 2.343 123 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 123 V C 2.295 178.367 176.094 -0.037 0.000 1.051 123 V CA 1.320 63.584 62.300 -0.060 0.000 1.036 123 V CB -0.684 31.110 31.823 -0.048 0.000 0.654 123 V HN 0.357 nan 8.190 nan 0.000 0.451 124 L N 0.012 121.217 121.223 -0.030 0.000 2.083 124 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 124 L C 2.584 179.443 176.870 -0.017 0.000 1.083 124 L CA 2.209 57.038 54.840 -0.018 0.000 0.752 124 L CB -1.493 40.559 42.059 -0.012 0.000 0.899 124 L HN 0.346 nan 8.230 nan 0.000 0.433 125 T N -1.226 113.313 114.554 -0.024 0.000 2.821 125 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 125 T C 1.940 176.629 174.700 -0.020 0.000 1.046 125 T CA 1.361 63.449 62.100 -0.020 0.000 1.139 125 T CB -0.002 68.851 68.868 -0.024 0.000 0.871 125 T HN 0.072 nan 8.240 nan 0.000 0.454 126 K N 1.259 121.642 120.400 -0.029 0.000 2.026 126 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 126 K C 2.102 178.694 176.600 -0.012 0.000 1.048 126 K CA 1.377 57.648 56.287 -0.025 0.000 0.929 126 K CB -0.420 32.059 32.500 -0.036 0.000 0.713 126 K HN 0.122 nan 8.250 nan 0.000 0.439 127 M N 1.046 120.639 119.600 -0.011 0.000 2.117 127 M HA -0.108 4.371 4.480 -0.000 0.000 0.262 127 M C 2.097 178.397 176.300 -0.001 0.000 1.065 127 M CA 1.684 56.982 55.300 -0.005 0.000 1.114 127 M CB -1.089 31.508 32.600 -0.005 0.000 1.361 127 M HN 0.234 nan 8.290 nan 0.000 0.408 128 K N 1.031 121.430 120.400 -0.002 0.000 2.063 128 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 128 K C 1.727 178.333 176.600 0.009 0.000 1.048 128 K CA 1.838 58.127 56.287 0.003 0.000 0.928 128 K CB -0.031 32.469 32.500 -0.000 0.000 0.713 128 K HN 0.575 nan 8.250 nan 0.000 0.442 129 E N 0.054 120.258 120.200 0.006 0.000 2.371 129 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 129 E C 2.024 178.637 176.600 0.022 0.000 1.012 129 E CA 0.522 56.929 56.400 0.011 0.000 0.860 129 E CB -0.157 29.546 29.700 0.005 0.000 0.811 129 E HN 0.377 nan 8.360 nan 0.000 0.502 130 I N 1.908 122.490 120.570 0.020 0.000 2.233 130 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 130 I C 2.694 178.845 176.117 0.057 0.000 1.093 130 I CA 1.048 62.366 61.300 0.031 0.000 1.380 130 I CB -0.267 37.741 38.000 0.013 0.000 1.067 130 I HN 0.151 nan 8.210 nan 0.000 0.413 131 A N 0.671 123.516 122.820 0.042 0.000 1.858 131 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 131 A C 2.189 179.832 177.584 0.099 0.000 1.190 131 A CA 1.812 53.887 52.037 0.064 0.000 0.617 131 A CB -0.728 18.291 19.000 0.031 0.000 0.827 131 A HN 0.430 nan 8.150 nan 0.000 0.443 132 E N -0.274 119.959 120.200 0.056 0.000 2.118 132 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 132 E C 2.260 178.884 176.600 0.039 0.000 0.992 132 E CA 0.983 57.407 56.400 0.041 0.000 0.804 132 E CB -0.316 29.396 29.700 0.022 0.000 0.741 132 E HN 0.632 nan 8.360 nan 0.000 0.458 133 A N 0.698 123.548 122.820 0.051 0.000 1.933 133 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 133 A C 2.007 179.617 177.584 0.043 0.000 1.175 133 A CA 1.326 53.387 52.037 0.040 0.000 0.628 133 A CB -0.629 18.399 19.000 0.047 0.000 0.814 133 A HN 0.393 nan 8.150 nan 0.000 0.444 134 Y N 0.340 120.631 120.300 -0.015 0.000 2.153 134 Y HA -0.036 4.513 4.550 -0.001 0.000 0.289 134 Y C 1.936 177.824 175.900 -0.020 0.000 1.127 134 Y CA 1.739 59.829 58.100 -0.018 0.000 1.131 134 Y CB -0.225 38.222 38.460 -0.021 0.000 0.995 134 Y HN 0.175 nan 8.280 nan 0.000 0.505 135 L N -0.309 120.938 121.223 0.040 0.000 2.201 135 L HA 0.011 4.350 4.340 -0.000 0.000 0.212 135 L C 1.721 178.538 176.870 -0.088 0.000 1.105 135 L CA 1.000 55.822 54.840 -0.031 0.000 0.775 135 L CB -1.040 41.057 42.059 0.062 0.000 0.913 135 L HN 0.562 nan 8.230 nan 0.000 0.440 136 G N 1.096 109.857 108.800 -0.066 0.000 2.221 136 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 136 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 136 G C -0.085 174.795 174.900 -0.034 0.000 1.041 136 G CA 0.820 45.885 45.100 -0.058 0.000 0.807 136 G HN 0.394 nan 8.290 nan 0.000 0.502 137 K N -0.720 119.670 120.400 -0.017 0.000 2.597 137 K HA 0.641 4.960 4.320 -0.000 0.000 0.282 137 K C 0.161 176.762 176.600 0.001 0.000 0.975 137 K CA -0.008 56.274 56.287 -0.009 0.000 0.867 137 K CB 0.324 32.818 32.500 -0.011 0.000 1.465 137 K HN 0.244 nan 8.250 nan 0.000 0.417 138 T N 0.897 115.452 114.554 0.001 0.000 2.870 138 T HA 0.336 4.686 4.350 -0.000 0.000 0.300 138 T C -0.058 174.646 174.700 0.006 0.000 0.989 138 T CA -0.668 61.435 62.100 0.004 0.000 1.139 138 T CB 0.598 69.467 68.868 0.003 0.000 0.920 138 T HN 0.245 nan 8.240 nan 0.000 0.537 139 V N 3.920 123.839 119.914 0.009 0.000 2.407 139 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 139 V C 0.812 176.909 176.094 0.005 0.000 1.037 139 V CA -0.211 62.094 62.300 0.009 0.000 0.900 139 V CB 1.333 33.164 31.823 0.012 0.000 0.983 139 V HN 1.135 nan 8.190 nan 0.000 0.459 140 T N 3.081 117.638 114.554 0.004 0.000 3.174 140 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 140 T C 0.589 175.289 174.700 0.001 0.000 0.984 140 T CA -0.003 62.099 62.100 0.002 0.000 1.113 140 T CB 0.147 69.016 68.868 0.002 0.000 1.088 140 T HN 0.654 nan 8.240 nan 0.000 0.442 141 N N 1.235 119.935 118.700 -0.000 0.000 2.524 141 N HA 0.631 5.371 4.740 -0.000 0.000 0.283 141 N C -0.789 174.718 175.510 -0.004 0.000 1.142 141 N CA -0.359 52.690 53.050 -0.003 0.000 0.984 141 N CB 1.121 39.606 38.487 -0.003 0.000 1.155 141 N HN 0.466 nan 8.380 nan 0.000 0.467 142 A N 0.816 123.631 122.820 -0.008 0.000 2.612 142 A HA 0.586 4.906 4.320 -0.000 0.000 0.293 142 A C -1.543 176.031 177.584 -0.016 0.000 1.075 142 A CA -0.608 51.422 52.037 -0.011 0.000 0.680 142 A CB 1.147 20.142 19.000 -0.009 0.000 1.279 142 A HN 0.383 nan 8.150 nan 0.000 0.411 143 V N 1.295 121.196 119.914 -0.021 0.000 2.409 143 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 143 V C -0.436 175.640 176.094 -0.029 0.000 1.020 143 V CA -0.469 61.814 62.300 -0.029 0.000 0.848 143 V CB 1.407 33.207 31.823 -0.037 0.000 0.990 143 V HN 0.729 nan 8.190 nan 0.000 0.430 144 V N 4.005 123.900 119.914 -0.030 0.000 2.581 144 V HA 0.615 4.734 4.120 -0.000 0.000 0.303 144 V C 0.388 176.451 176.094 -0.050 0.000 1.041 144 V CA -0.512 61.768 62.300 -0.032 0.000 0.907 144 V CB 2.352 34.164 31.823 -0.018 0.000 0.994 144 V HN 0.986 nan 8.190 nan 0.000 0.442 145 T N 1.334 115.849 114.554 -0.065 0.000 2.929 145 T HA 0.826 5.176 4.350 -0.000 0.000 0.284 145 T C -0.644 173.964 174.700 -0.153 0.000 1.014 145 T CA -0.729 61.309 62.100 -0.103 0.000 1.051 145 T CB 1.926 70.734 68.868 -0.100 0.000 1.028 145 T HN 0.416 nan 8.240 nan 0.000 0.485 146 V N 2.572 122.347 119.914 -0.230 0.000 2.971 146 V HA 0.497 4.616 4.120 -0.000 0.000 0.309 146 V C -2.538 173.213 176.094 -0.571 0.000 1.130 146 V CA -2.406 59.634 62.300 -0.434 0.000 0.964 146 V CB 2.696 34.357 31.823 -0.270 0.000 1.029 146 V HN 0.785 nan 8.190 nan 0.000 0.427 147 P HA 0.119 nan 4.420 nan 0.000 0.269 147 P C 0.283 177.216 177.300 -0.612 0.000 1.217 147 P CA 0.324 62.923 63.100 -0.836 0.000 0.783 147 P CB 0.654 31.510 31.700 -1.406 0.000 0.898 148 A N 2.211 124.827 122.820 -0.340 0.000 2.015 148 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 148 A C 1.569 179.128 177.584 -0.043 0.000 1.163 148 A CA 1.533 53.487 52.037 -0.138 0.000 0.646 148 A CB -1.602 17.378 19.000 -0.033 0.000 0.806 148 A HN 0.756 nan 8.150 nan 0.000 0.448 149 Y N -3.761 116.564 120.300 0.043 0.000 2.529 149 Y HA 0.451 5.001 4.550 0.000 0.000 0.290 149 Y C 0.112 176.163 175.900 0.250 0.000 1.177 149 Y CA -1.664 56.505 58.100 0.116 0.000 1.305 149 Y CB -0.676 37.841 38.460 0.095 0.000 1.047 149 Y HN 0.062 nan 8.280 nan 0.000 0.522 150 F N 4.282 124.087 119.950 -0.242 0.000 2.578 150 F HA 0.095 4.621 4.527 -0.001 0.000 0.381 150 F C 0.723 176.510 175.800 -0.022 0.000 1.069 150 F CA -1.178 56.751 58.000 -0.119 0.000 1.231 150 F CB -0.241 38.652 39.000 -0.179 0.000 1.086 150 F HN 0.327 nan 8.300 nan 0.000 0.564 151 N N 1.526 120.278 118.700 0.087 0.000 2.327 151 N HA 0.053 4.793 4.740 -0.000 0.000 0.257 151 N C 0.526 176.046 175.510 0.017 0.000 1.281 151 N CA -0.332 52.745 53.050 0.044 0.000 0.942 151 N CB 0.349 38.845 38.487 0.015 0.000 1.199 151 N HN 0.374 nan 8.380 nan 0.000 0.532 152 D N -0.821 119.586 120.400 0.011 0.000 2.178 152 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 152 D C 1.473 177.763 176.300 -0.017 0.000 0.980 152 D CA 1.143 55.146 54.000 0.005 0.000 0.842 152 D CB -0.361 40.442 40.800 0.006 0.000 0.948 152 D HN 0.534 nan 8.370 nan 0.000 0.472 153 S N 0.798 116.474 115.700 -0.040 0.000 2.345 153 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 153 S C 1.962 176.507 174.600 -0.092 0.000 1.031 153 S CA 0.890 59.055 58.200 -0.058 0.000 0.996 153 S CB -0.248 62.914 63.200 -0.063 0.000 0.882 153 S HN 0.358 nan 8.310 nan 0.000 0.445 154 Q N 0.616 120.309 119.800 -0.178 0.000 2.135 154 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 154 Q C 2.414 178.372 176.000 -0.070 0.000 0.981 154 Q CA 1.131 56.737 55.803 -0.328 0.000 0.856 154 Q CB -0.172 27.998 28.738 -0.947 0.000 0.902 154 Q HN 0.430 nan 8.270 nan 0.000 0.425 155 R N 0.082 120.602 120.500 0.032 0.000 2.075 155 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 155 R C 2.412 178.739 176.300 0.045 0.000 1.126 155 R CA 0.911 57.072 56.100 0.102 0.000 0.963 155 R CB -0.088 30.260 30.300 0.080 0.000 0.858 155 R HN 0.253 nan 8.270 nan 0.000 0.435 156 Q N 0.404 120.209 119.800 0.009 0.000 2.045 156 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 156 Q C 2.193 178.190 176.000 -0.005 0.000 0.991 156 Q CA 2.085 57.886 55.803 -0.004 0.000 0.851 156 Q CB -0.313 28.413 28.738 -0.019 0.000 0.911 156 Q HN 0.350 nan 8.270 nan 0.000 0.418 157 A N 0.017 122.828 122.820 -0.015 0.000 1.940 157 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 157 A C 2.292 179.886 177.584 0.016 0.000 1.176 157 A CA 2.166 54.196 52.037 -0.013 0.000 0.631 157 A CB -0.832 18.150 19.000 -0.030 0.000 0.814 157 A HN 0.445 nan 8.150 nan 0.000 0.446 158 T N -0.639 113.942 114.554 0.046 0.000 2.821 158 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 158 T C 1.967 176.688 174.700 0.034 0.000 1.046 158 T CA 1.513 63.653 62.100 0.066 0.000 1.139 158 T CB -0.133 68.807 68.868 0.120 0.000 0.871 158 T HN 0.605 nan 8.240 nan 0.000 0.454 159 K N 0.833 121.248 120.400 0.025 0.000 2.057 159 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 159 K C 1.718 178.322 176.600 0.006 0.000 1.049 159 K CA 1.555 57.849 56.287 0.012 0.000 0.931 159 K CB -0.109 32.395 32.500 0.007 0.000 0.714 159 K HN 0.166 nan 8.250 nan 0.000 0.440 160 D N 0.584 120.986 120.400 0.003 0.000 2.117 160 D HA -0.140 4.499 4.640 -0.000 0.000 0.197 160 D C 1.806 178.110 176.300 0.006 0.000 0.987 160 D CA 1.365 55.364 54.000 -0.001 0.000 0.829 160 D CB -0.272 40.520 40.800 -0.013 0.000 0.961 160 D HN 0.346 nan 8.370 nan 0.000 0.460 161 A N 0.832 123.660 122.820 0.012 0.000 1.948 161 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 161 A C 2.349 179.938 177.584 0.009 0.000 1.177 161 A CA 2.247 54.293 52.037 0.015 0.000 0.636 161 A CB -1.051 17.959 19.000 0.018 0.000 0.815 161 A HN 0.322 nan 8.150 nan 0.000 0.449 162 G N -0.492 108.313 108.800 0.008 0.000 2.414 162 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.215 162 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.215 162 G C 1.792 176.695 174.900 0.004 0.000 1.188 162 G CA 2.120 47.222 45.100 0.004 0.000 0.783 162 G HN 0.678 nan 8.290 nan 0.000 0.537 163 T N 0.803 115.360 114.554 0.004 0.000 2.684 163 T HA -0.200 4.149 4.350 -0.000 0.000 0.267 163 T C 2.505 177.210 174.700 0.008 0.000 1.036 163 T CA 1.540 63.643 62.100 0.005 0.000 1.148 163 T CB -0.491 68.378 68.868 0.003 0.000 0.863 163 T HN 0.584 nan 8.240 nan 0.000 0.436 164 I N -0.185 120.393 120.570 0.012 0.000 3.001 164 I HA 0.300 4.470 4.170 -0.000 0.000 0.268 164 I C 2.301 178.427 176.117 0.016 0.000 1.267 164 I CA 0.997 62.308 61.300 0.019 0.000 1.472 164 I CB -0.522 37.496 38.000 0.030 0.000 1.089 164 I HN 0.276 nan 8.210 nan 0.000 0.468 165 A N 1.253 124.078 122.820 0.009 0.000 2.275 165 A HA 0.454 4.774 4.320 -0.000 0.000 0.212 165 A C 1.782 179.368 177.584 0.004 0.000 1.201 165 A CA 0.483 52.522 52.037 0.004 0.000 0.843 165 A CB -0.690 18.309 19.000 -0.002 0.000 0.873 165 A HN 0.863 nan 8.150 nan 0.000 0.492 166 G N -1.482 107.322 108.800 0.006 0.000 2.137 166 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.237 166 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.237 166 G C -0.306 174.596 174.900 0.004 0.000 1.002 166 G CA 0.255 45.359 45.100 0.006 0.000 0.702 166 G HN 0.379 nan 8.290 nan 0.000 0.515 167 L N 0.737 121.962 121.223 0.002 0.000 2.307 167 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 167 L C 0.124 176.994 176.870 0.000 0.000 1.023 167 L CA -1.666 53.174 54.840 0.001 0.000 0.810 167 L CB 1.627 43.686 42.059 -0.001 0.000 1.231 167 L HN 0.234 nan 8.230 nan 0.000 0.423 168 N N 3.243 121.942 118.700 -0.001 0.000 2.521 168 N HA 0.110 4.849 4.740 -0.000 0.000 0.236 168 N C -0.971 174.536 175.510 -0.004 0.000 1.067 168 N CA -0.294 52.755 53.050 -0.002 0.000 0.939 168 N CB 0.470 38.956 38.487 -0.001 0.000 1.201 168 N HN 0.284 nan 8.380 nan 0.000 0.511 169 V N 5.279 125.191 119.914 -0.004 0.000 2.409 169 V HA -0.026 4.094 4.120 -0.000 0.000 0.270 169 V C 1.649 177.738 176.094 -0.008 0.000 1.019 169 V CA -0.308 61.988 62.300 -0.006 0.000 1.066 169 V CB 0.196 32.016 31.823 -0.005 0.000 1.021 169 V HN 0.584 nan 8.190 nan 0.000 0.476 170 L N 4.062 125.278 121.223 -0.011 0.000 2.046 170 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 170 L C 1.190 178.051 176.870 -0.015 0.000 1.077 170 L CA 1.559 56.391 54.840 -0.013 0.000 0.747 170 L CB -0.632 41.417 42.059 -0.016 0.000 0.896 170 L HN 0.775 nan 8.230 nan 0.000 0.432 171 R N -1.670 118.818 120.500 -0.019 0.000 2.687 171 R HA 0.401 4.740 4.340 -0.000 0.000 0.265 171 R C -1.823 174.460 176.300 -0.028 0.000 1.048 171 R CA -0.443 55.643 56.100 -0.023 0.000 0.884 171 R CB 0.944 31.226 30.300 -0.029 0.000 1.258 171 R HN -0.196 nan 8.270 nan 0.000 0.469 172 I N 6.040 126.594 120.570 -0.027 0.000 2.330 172 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 172 I C 0.062 176.147 176.117 -0.053 0.000 1.001 172 I CA -0.534 60.746 61.300 -0.033 0.000 1.193 172 I CB 1.016 39.008 38.000 -0.012 0.000 1.345 172 I HN 0.596 nan 8.210 nan 0.000 0.461 173 I N 3.848 124.371 120.570 -0.078 0.000 2.740 173 I HA 0.572 4.741 4.170 -0.000 0.000 0.303 173 I C -0.107 175.928 176.117 -0.137 0.000 1.044 173 I CA -0.927 60.307 61.300 -0.110 0.000 1.064 173 I CB 1.893 39.815 38.000 -0.129 0.000 1.249 173 I HN 0.277 nan 8.210 nan 0.000 0.433 174 N N 3.730 122.336 118.700 -0.157 0.000 2.441 174 N HA 0.031 4.771 4.740 -0.000 0.000 0.251 174 N C 0.619 176.025 175.510 -0.173 0.000 1.242 174 N CA 0.055 53.001 53.050 -0.174 0.000 0.898 174 N CB 0.947 39.343 38.487 -0.152 0.000 1.100 174 N HN 0.710 nan 8.380 nan 0.000 0.443 175 E N 1.865 121.960 120.200 -0.176 0.000 2.051 175 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 175 E C -0.782 175.762 176.600 -0.094 0.000 0.991 175 E CA 1.103 57.424 56.400 -0.133 0.000 0.799 175 E CB -0.615 29.001 29.700 -0.140 0.000 0.748 175 E HN 0.590 nan 8.360 nan 0.000 0.449 176 P HA -0.152 nan 4.420 nan 0.000 0.215 176 P C 1.253 178.519 177.300 -0.058 0.000 1.153 176 P CA 1.488 64.567 63.100 -0.036 0.000 0.853 176 P CB -0.085 31.605 31.700 -0.016 0.000 0.788 177 T N 0.094 114.542 114.554 -0.176 0.000 2.833 177 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 177 T C 2.059 176.574 174.700 -0.308 0.000 1.054 177 T CA 1.562 63.408 62.100 -0.424 0.000 1.135 177 T CB -0.681 67.782 68.868 -0.675 0.000 0.869 177 T HN 0.110 nan 8.240 nan 0.000 0.466 178 A N 1.302 124.015 122.820 -0.179 0.000 1.930 178 A HA 0.243 4.562 4.320 -0.000 0.000 0.217 178 A C 2.624 180.192 177.584 -0.027 0.000 1.175 178 A CA 1.609 53.587 52.037 -0.098 0.000 0.627 178 A CB -0.962 17.992 19.000 -0.076 0.000 0.815 178 A HN 0.492 nan 8.150 nan 0.000 0.443 179 A N -0.011 122.808 122.820 -0.003 0.000 1.902 179 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 179 A C 2.501 180.165 177.584 0.133 0.000 1.181 179 A CA 2.032 54.104 52.037 0.058 0.000 0.623 179 A CB -1.000 18.052 19.000 0.086 0.000 0.818 179 A HN 1.001 nan 8.150 nan 0.000 0.443 180 A N 0.045 122.958 122.820 0.154 0.000 1.877 180 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 180 A C 2.097 179.826 177.584 0.242 0.000 1.186 180 A CA 1.555 53.747 52.037 0.258 0.000 0.620 180 A CB -0.655 18.609 19.000 0.440 0.000 0.822 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 I N -0.142 120.538 120.570 0.183 0.000 2.361 181 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 181 I C 2.888 179.059 176.117 0.091 0.000 1.133 181 I CA 0.895 62.285 61.300 0.151 0.000 1.413 181 I CB -0.291 37.755 38.000 0.077 0.000 1.073 181 I HN 0.373 nan 8.210 nan 0.000 0.424 182 A N 0.130 122.960 122.820 0.018 0.000 1.933 182 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 182 A C 1.909 179.288 177.584 -0.342 0.000 1.175 182 A CA 1.548 53.481 52.037 -0.172 0.000 0.628 182 A CB -0.794 17.970 19.000 -0.393 0.000 0.814 182 A HN 0.448 nan 8.150 nan 0.000 0.444 183 Y N -0.689 119.572 120.300 -0.066 0.000 2.490 183 Y HA 0.325 4.875 4.550 -0.000 0.000 0.281 183 Y C 1.850 177.752 175.900 0.003 0.000 1.174 183 Y CA 0.132 58.200 58.100 -0.054 0.000 1.295 183 Y CB -0.151 38.283 38.460 -0.044 0.000 1.062 183 Y HN 0.461 nan 8.280 nan 0.000 0.522 184 G N 0.244 109.130 108.800 0.144 0.000 2.148 184 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 184 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 184 G C 0.792 175.758 174.900 0.110 0.000 0.981 184 G CA 0.467 45.639 45.100 0.120 0.000 0.670 184 G HN 0.430 nan 8.290 nan 0.000 0.528 185 L N 0.870 122.176 121.223 0.137 0.000 2.711 185 L HA 0.130 4.470 4.340 -0.000 0.000 0.242 185 L C 1.991 178.875 176.870 0.023 0.000 1.153 185 L CA 1.052 55.943 54.840 0.085 0.000 0.898 185 L CB -0.236 41.885 42.059 0.104 0.000 1.044 185 L HN 0.492 nan 8.230 nan 0.000 0.437 186 D N -0.817 119.620 120.400 0.061 0.000 2.369 186 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 186 D C 0.492 176.775 176.300 -0.027 0.000 1.077 186 D CA -0.178 53.813 54.000 -0.014 0.000 0.842 186 D CB 0.263 41.197 40.800 0.224 0.000 0.947 186 D HN 0.188 nan 8.370 nan 0.000 0.509 187 K N 1.327 121.727 120.400 -0.000 0.000 2.350 187 K HA 0.162 4.482 4.320 -0.000 0.000 0.279 187 K C 0.071 176.655 176.600 -0.027 0.000 1.027 187 K CA -0.173 56.112 56.287 -0.002 0.000 0.969 187 K CB 1.120 33.628 32.500 0.014 0.000 0.954 187 K HN -0.043 nan 8.250 nan 0.000 0.474 188 K N 1.817 122.203 120.400 -0.024 0.000 2.378 188 K HA 0.022 4.342 4.320 -0.000 0.000 0.288 188 K C 0.634 177.219 176.600 -0.025 0.000 1.057 188 K CA -0.191 56.078 56.287 -0.031 0.000 0.971 188 K CB 0.474 32.961 32.500 -0.022 0.000 0.975 188 K HN 0.400 nan 8.250 nan 0.000 0.475 189 V N -0.189 119.705 119.914 -0.032 0.000 3.176 189 V HA 0.311 4.431 4.120 -0.000 0.000 0.332 189 V C 0.764 176.840 176.094 -0.030 0.000 1.414 189 V CA -0.086 62.196 62.300 -0.030 0.000 1.133 189 V CB -0.127 31.674 31.823 -0.037 0.000 1.088 189 V HN 0.933 nan 8.190 nan 0.000 0.473 190 G N 0.225 109.009 108.800 -0.027 0.000 2.338 190 G HA2 0.205 4.165 3.960 -0.000 0.000 0.296 190 G HA3 0.205 4.165 3.960 -0.000 0.000 0.296 190 G C 0.174 175.059 174.900 -0.024 0.000 1.040 190 G CA 0.593 45.680 45.100 -0.023 0.000 1.004 190 G HN 2.156 nan 8.290 nan 0.000 0.509 191 A N -1.159 121.645 122.820 -0.027 0.000 2.590 191 A HA 0.731 5.050 4.320 -0.000 0.000 0.294 191 A C -0.361 177.218 177.584 -0.010 0.000 1.046 191 A CA -0.128 51.896 52.037 -0.021 0.000 0.684 191 A CB 0.804 19.780 19.000 -0.040 0.000 1.279 191 A HN 0.509 nan 8.150 nan 0.000 0.415 192 E N 0.064 120.274 120.200 0.018 0.000 2.354 192 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 192 E C -0.114 176.557 176.600 0.118 0.000 1.036 192 E CA -0.183 56.240 56.400 0.040 0.000 0.876 192 E CB 0.698 30.426 29.700 0.046 0.000 1.009 192 E HN 0.518 nan 8.360 nan 0.000 0.416 193 R N 2.744 123.303 120.500 0.099 0.000 2.575 193 R HA 0.292 4.632 4.340 -0.000 0.000 0.293 193 R C -1.448 174.882 176.300 0.051 0.000 0.983 193 R CA -0.443 55.794 56.100 0.229 0.000 0.887 193 R CB 1.014 31.389 30.300 0.124 0.000 1.184 193 R HN 0.465 nan 8.270 nan 0.000 0.445 194 N N 2.426 121.058 118.700 -0.113 0.000 2.408 194 N HA 0.404 5.144 4.740 -0.000 0.000 0.280 194 N C -1.427 174.016 175.510 -0.110 0.000 1.002 194 N CA -0.750 52.196 53.050 -0.172 0.000 0.907 194 N CB 2.396 40.704 38.487 -0.298 0.000 1.161 194 N HN 0.130 nan 8.380 nan 0.000 0.488 195 V N 2.548 122.443 119.914 -0.032 0.000 2.628 195 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 195 V C -0.409 175.685 176.094 -0.000 0.000 1.045 195 V CA -0.872 61.423 62.300 -0.010 0.000 0.905 195 V CB 1.910 33.760 31.823 0.044 0.000 0.997 195 V HN 0.513 nan 8.190 nan 0.000 0.436 196 L N 5.373 126.578 121.223 -0.030 0.000 2.305 196 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 196 L C -0.909 175.983 176.870 0.037 0.000 1.013 196 L CA -0.325 54.518 54.840 0.005 0.000 0.819 196 L CB 0.981 43.019 42.059 -0.034 0.000 1.227 196 L HN 0.459 nan 8.230 nan 0.000 0.417 197 I N 5.410 126.027 120.570 0.079 0.000 2.321 197 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 197 I C -0.653 175.563 176.117 0.164 0.000 0.998 197 I CA -0.164 61.199 61.300 0.105 0.000 1.227 197 I CB 0.986 39.030 38.000 0.074 0.000 1.368 197 I HN 0.550 nan 8.210 nan 0.000 0.466 198 F N 6.332 126.317 119.950 0.059 0.000 2.325 198 F HA 0.363 4.890 4.527 -0.000 0.000 0.369 198 F C -0.165 175.740 175.800 0.175 0.000 1.095 198 F CA -0.520 57.562 58.000 0.137 0.000 1.082 198 F CB 0.543 39.629 39.000 0.143 0.000 1.289 198 F HN 0.364 nan 8.300 nan 0.000 0.462 199 D N 6.421 126.789 120.400 -0.053 0.000 2.427 199 D HA 0.241 4.881 4.640 -0.000 0.000 0.226 199 D C -1.537 174.806 176.300 0.072 0.000 1.076 199 D CA -0.243 53.769 54.000 0.020 0.000 0.849 199 D CB 1.225 42.035 40.800 0.016 0.000 1.052 199 D HN 0.500 nan 8.370 nan 0.000 0.515 200 L N 4.597 125.853 121.223 0.054 0.000 2.337 200 L HA 0.659 4.998 4.340 -0.000 0.000 0.269 200 L C 0.364 177.281 176.870 0.079 0.000 1.018 200 L CA -0.279 54.588 54.840 0.046 0.000 0.876 200 L CB 1.166 43.161 42.059 -0.106 0.000 1.236 200 L HN 0.382 nan 8.230 nan 0.000 0.436 201 G N 2.035 110.885 108.800 0.083 0.000 2.773 201 G HA2 0.412 4.372 3.960 -0.000 0.000 0.186 201 G HA3 0.412 4.372 3.960 -0.000 0.000 0.186 201 G C 0.726 175.668 174.900 0.069 0.000 1.411 201 G CA -0.003 45.145 45.100 0.080 0.000 1.054 201 G HN 0.635 nan 8.290 nan 0.000 0.579 202 G N -1.014 107.852 108.800 0.109 0.000 2.394 202 G HA2 0.284 4.244 3.960 -0.000 0.000 0.215 202 G HA3 0.284 4.244 3.960 -0.000 0.000 0.215 202 G C 1.166 176.098 174.900 0.054 0.000 1.165 202 G CA 1.560 46.732 45.100 0.120 0.000 0.784 202 G HN 1.222 nan 8.290 nan 0.000 0.535 203 G N -1.038 107.802 108.800 0.066 0.000 3.581 203 G HA2 0.393 4.353 3.960 -0.000 0.000 0.248 203 G HA3 0.393 4.353 3.960 -0.000 0.000 0.248 203 G C 0.202 175.116 174.900 0.024 0.000 1.037 203 G CA 0.817 45.941 45.100 0.041 0.000 0.902 203 G HN 0.678 nan 8.290 nan 0.000 0.512 204 T N -1.787 112.798 114.554 0.052 0.000 2.900 204 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 204 T C -1.684 173.103 174.700 0.145 0.000 1.044 204 T CA -0.931 61.210 62.100 0.068 0.000 0.995 204 T CB 2.735 71.649 68.868 0.077 0.000 1.072 204 T HN 0.077 nan 8.240 nan 0.000 0.473 205 F N 2.047 121.961 119.950 -0.061 0.000 2.507 205 F HA 0.663 5.190 4.527 -0.000 0.000 0.328 205 F C -1.170 174.573 175.800 -0.095 0.000 1.136 205 F CA -1.764 56.173 58.000 -0.105 0.000 0.930 205 F CB 1.260 40.197 39.000 -0.105 0.000 1.166 205 F HN 0.797 nan 8.300 nan 0.000 0.436 206 N N 4.155 122.651 118.700 -0.341 0.000 2.310 206 N HA 0.639 5.379 4.740 -0.000 0.000 0.292 206 N C -1.859 173.372 175.510 -0.464 0.000 1.049 206 N CA -0.750 52.067 53.050 -0.388 0.000 0.849 206 N CB 2.802 41.240 38.487 -0.081 0.000 1.532 206 N HN 0.230 nan 8.380 nan 0.000 0.479 207 V N 1.536 121.191 119.914 -0.431 0.000 2.409 207 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 207 V C -0.613 175.430 176.094 -0.085 0.000 1.020 207 V CA -0.424 61.738 62.300 -0.230 0.000 0.848 207 V CB 1.403 33.094 31.823 -0.220 0.000 0.990 207 V HN 0.693 nan 8.190 nan 0.000 0.430 208 S N 5.568 121.262 115.700 -0.011 0.000 2.594 208 S HA 0.659 5.129 4.470 -0.000 0.000 0.296 208 S C -0.580 174.048 174.600 0.048 0.000 1.124 208 S CA -0.434 57.778 58.200 0.019 0.000 1.011 208 S CB 1.610 64.822 63.200 0.020 0.000 1.016 208 S HN 0.548 nan 8.310 nan 0.000 0.485 209 I N 3.830 124.431 120.570 0.051 0.000 2.307 209 I HA 0.349 4.518 4.170 -0.000 0.000 0.289 209 I C -0.784 175.368 176.117 0.060 0.000 1.021 209 I CA -0.402 60.930 61.300 0.054 0.000 1.224 209 I CB 0.716 38.748 38.000 0.053 0.000 1.376 209 I HN 0.344 nan 8.210 nan 0.000 0.470 210 L N 5.910 127.177 121.223 0.073 0.000 2.325 210 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 210 L C -0.102 176.801 176.870 0.055 0.000 1.023 210 L CA -0.501 54.404 54.840 0.109 0.000 0.811 210 L CB 1.859 44.048 42.059 0.217 0.000 1.249 210 L HN 0.452 nan 8.230 nan 0.000 0.431 211 T N 3.717 118.296 114.554 0.043 0.000 2.786 211 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 211 T C -0.275 174.391 174.700 -0.058 0.000 0.992 211 T CA -0.229 61.867 62.100 -0.007 0.000 0.954 211 T CB 0.852 69.722 68.868 0.003 0.000 0.934 211 T HN 0.267 nan 8.240 nan 0.000 0.440 212 I N 3.139 123.633 120.570 -0.127 0.000 2.382 212 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 212 I C -0.027 175.995 176.117 -0.158 0.000 1.002 212 I CA -0.657 60.483 61.300 -0.267 0.000 1.135 212 I CB 1.716 39.418 38.000 -0.496 0.000 1.288 212 I HN 0.542 nan 8.210 nan 0.000 0.448 213 E N 4.788 124.910 120.200 -0.131 0.000 2.292 213 E HA 0.253 4.602 4.350 -0.000 0.000 0.272 213 E C -0.465 176.092 176.600 -0.072 0.000 0.881 213 E CA -0.417 55.937 56.400 -0.076 0.000 0.754 213 E CB 1.514 31.192 29.700 -0.037 0.000 1.201 213 E HN 0.641 nan 8.360 nan 0.000 0.425 214 D N 2.778 123.145 120.400 -0.056 0.000 3.070 214 D HA -0.240 4.399 4.640 -0.000 0.000 0.220 214 D C 0.737 177.010 176.300 -0.046 0.000 1.176 214 D CA 2.462 56.439 54.000 -0.039 0.000 0.924 214 D CB -0.954 39.834 40.800 -0.022 0.000 1.124 214 D HN 0.946 nan 8.370 nan 0.000 0.411 215 G N -1.876 106.869 108.800 -0.091 0.000 2.195 215 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 215 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 215 G C 0.212 175.058 174.900 -0.089 0.000 0.984 215 G CA 0.112 45.155 45.100 -0.095 0.000 0.633 215 G HN 0.478 nan 8.290 nan 0.000 0.525 216 I N 1.534 122.057 120.570 -0.078 0.000 2.365 216 I HA 0.613 4.782 4.170 -0.000 0.000 0.291 216 I C 0.400 176.484 176.117 -0.054 0.000 1.004 216 I CA -0.995 60.312 61.300 0.011 0.000 1.311 216 I CB 0.659 38.677 38.000 0.029 0.000 1.401 216 I HN 0.017 nan 8.210 nan 0.000 0.491 217 F N 4.083 124.040 119.950 0.011 0.000 2.370 217 F HA 0.468 4.995 4.527 0.000 0.000 0.324 217 F C 0.637 176.445 175.800 0.012 0.000 1.116 217 F CA -0.377 57.630 58.000 0.012 0.000 1.123 217 F CB 0.736 39.742 39.000 0.010 0.000 1.238 217 F HN 0.397 nan 8.300 nan 0.000 0.536 218 E N 1.325 121.644 120.200 0.198 0.000 2.448 218 E HA 0.276 4.626 4.350 -0.000 0.000 0.288 218 E C -1.859 174.807 176.600 0.110 0.000 0.936 218 E CA -0.346 56.124 56.400 0.117 0.000 0.809 218 E CB 1.374 31.113 29.700 0.064 0.000 1.408 218 E HN 0.390 nan 8.360 nan 0.000 0.393 219 V N 6.135 126.110 119.914 0.102 0.000 2.377 219 V HA 0.036 4.156 4.120 -0.000 0.000 0.254 219 V C 1.409 177.540 176.094 0.061 0.000 1.060 219 V CA 0.355 62.703 62.300 0.081 0.000 1.068 219 V CB 0.268 32.129 31.823 0.063 0.000 1.113 219 V HN 0.641 nan 8.190 nan 0.000 0.484 220 K N 1.826 122.259 120.400 0.054 0.000 2.288 220 K HA 0.053 4.372 4.320 -0.000 0.000 0.201 220 K C 0.829 177.452 176.600 0.039 0.000 1.048 220 K CA 0.681 56.993 56.287 0.042 0.000 0.956 220 K CB 0.246 32.766 32.500 0.033 0.000 0.746 220 K HN 0.625 nan 8.250 nan 0.000 0.461 221 S N -0.569 115.155 115.700 0.041 0.000 2.578 221 S HA 0.260 4.730 4.470 -0.000 0.000 0.272 221 S C -1.538 173.081 174.600 0.031 0.000 1.145 221 S CA -0.790 57.431 58.200 0.035 0.000 0.835 221 S CB 1.730 64.950 63.200 0.034 0.000 1.104 221 S HN 0.222 nan 8.310 nan 0.000 0.458 222 T N 0.065 114.630 114.554 0.020 0.000 2.868 222 T HA 0.966 5.315 4.350 -0.000 0.000 0.306 222 T C -0.476 174.204 174.700 -0.033 0.000 1.224 222 T CA -0.114 61.987 62.100 0.002 0.000 1.012 222 T CB 1.101 69.991 68.868 0.037 0.000 1.221 222 T HN 1.771 nan 8.240 nan 0.000 0.499 223 A N -0.288 122.478 122.820 -0.090 0.000 2.511 223 A HA 1.047 5.367 4.320 -0.000 0.000 0.293 223 A C 0.061 177.483 177.584 -0.271 0.000 1.098 223 A CA -0.057 51.896 52.037 -0.138 0.000 0.643 223 A CB 0.737 19.674 19.000 -0.105 0.000 1.302 223 A HN 2.601 nan 8.150 nan 0.000 0.446 224 G N -0.837 107.786 108.800 -0.296 0.000 2.278 224 G HA2 0.498 4.458 3.960 -0.000 0.000 0.265 224 G HA3 0.498 4.458 3.960 -0.000 0.000 0.265 224 G C -2.211 172.587 174.900 -0.171 0.000 1.329 224 G CA 0.306 45.127 45.100 -0.465 0.000 1.017 224 G HN 1.491 nan 8.290 nan 0.000 0.472 225 D N -0.702 119.662 120.400 -0.061 0.000 2.763 225 D HA 0.526 5.166 4.640 -0.000 0.000 0.235 225 D C 1.420 177.735 176.300 0.024 0.000 1.334 225 D CA 0.456 54.482 54.000 0.043 0.000 0.950 225 D CB 1.386 42.283 40.800 0.162 0.000 1.433 225 D HN 0.719 nan 8.370 nan 0.000 0.580 226 T N -0.002 114.517 114.554 -0.058 0.000 3.098 226 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 226 T C 0.722 175.197 174.700 -0.376 0.000 1.145 226 T CA 0.860 62.855 62.100 -0.175 0.000 1.092 226 T CB -0.168 68.564 68.868 -0.226 0.000 0.908 226 T HN 0.437 nan 8.240 nan 0.000 0.526 227 H N 0.290 119.381 119.070 0.035 0.000 2.591 227 H HA 0.465 5.021 4.556 -0.000 0.000 0.241 227 H C -0.697 174.630 175.328 -0.000 0.000 1.292 227 H CA -0.498 55.559 56.048 0.014 0.000 1.022 227 H CB 0.411 30.161 29.762 -0.019 0.000 1.875 227 H HN 0.228 nan 8.280 nan 0.000 0.570 228 L N 0.739 121.998 121.223 0.061 0.000 2.505 228 L HA 0.660 5.000 4.340 -0.000 0.000 0.266 228 L C -0.741 176.087 176.870 -0.071 0.000 0.954 228 L CA -0.140 54.700 54.840 -0.001 0.000 0.852 228 L CB 1.767 43.870 42.059 0.072 0.000 1.282 228 L HN 0.516 nan 8.230 nan 0.000 0.403 229 G N 1.932 110.582 108.800 -0.250 0.000 2.489 229 G HA2 0.377 4.337 3.960 -0.000 0.000 0.305 229 G HA3 0.377 4.337 3.960 -0.000 0.000 0.305 229 G C 0.388 174.920 174.900 -0.613 0.000 1.311 229 G CA 0.026 44.959 45.100 -0.278 0.000 0.813 229 G HN 0.710 nan 8.290 nan 0.000 0.480 230 G N -0.616 107.982 108.800 -0.337 0.000 2.479 230 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 230 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 230 G C 1.173 175.973 174.900 -0.168 0.000 1.115 230 G CA 1.587 46.545 45.100 -0.236 0.000 0.757 230 G HN 0.654 nan 8.290 nan 0.000 0.560 231 E N 0.444 120.564 120.200 -0.133 0.000 2.150 231 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 231 E C 1.944 178.504 176.600 -0.067 0.000 0.985 231 E CA 1.123 57.499 56.400 -0.040 0.000 0.814 231 E CB -0.064 29.634 29.700 -0.004 0.000 0.752 231 E HN 0.477 nan 8.360 nan 0.000 0.466 232 D N -0.010 120.262 120.400 -0.214 0.000 2.178 232 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 232 D C 1.341 177.636 176.300 -0.008 0.000 0.974 232 D CA 0.784 54.695 54.000 -0.149 0.000 0.841 232 D CB -0.041 40.628 40.800 -0.217 0.000 0.953 232 D HN 0.111 nan 8.370 nan 0.000 0.478 233 F N 1.371 121.369 119.950 0.079 0.000 2.186 233 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 233 F C 1.975 177.866 175.800 0.152 0.000 1.090 233 F CA 0.570 58.622 58.000 0.086 0.000 1.307 233 F CB -0.863 38.285 39.000 0.247 0.000 1.019 233 F HN -0.094 nan 8.300 nan 0.000 0.489 234 D N 0.199 120.780 120.400 0.303 0.000 2.097 234 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 234 D C 1.917 178.335 176.300 0.197 0.000 0.989 234 D CA 1.133 55.283 54.000 0.250 0.000 0.827 234 D CB -0.646 40.258 40.800 0.172 0.000 0.966 234 D HN 0.163 nan 8.370 nan 0.000 0.456 235 N N 0.988 119.767 118.700 0.132 0.000 2.061 235 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 235 N C 1.775 177.349 175.510 0.108 0.000 1.030 235 N CA 0.795 53.904 53.050 0.099 0.000 0.856 235 N CB -0.217 38.301 38.487 0.052 0.000 1.023 235 N HN 0.182 nan 8.380 nan 0.000 0.424 236 R N 0.645 121.205 120.500 0.099 0.000 2.091 236 R HA -0.009 4.330 4.340 -0.000 0.000 0.238 236 R C 2.254 178.616 176.300 0.102 0.000 1.136 236 R CA 0.949 57.084 56.100 0.058 0.000 0.959 236 R CB -0.613 29.677 30.300 -0.017 0.000 0.856 236 R HN 0.411 nan 8.270 nan 0.000 0.437 237 M N -0.012 119.700 119.600 0.186 0.000 2.132 237 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 237 M C 2.370 178.887 176.300 0.361 0.000 1.065 237 M CA 1.278 56.744 55.300 0.277 0.000 1.122 237 M CB -0.286 32.572 32.600 0.429 0.000 1.365 237 M HN -0.111 nan 8.290 nan 0.000 0.411 238 V N 1.128 121.225 119.914 0.304 0.000 2.233 238 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 238 V C 1.903 178.123 176.094 0.210 0.000 1.050 238 V CA 2.134 64.600 62.300 0.277 0.000 1.010 238 V CB -0.967 30.960 31.823 0.174 0.000 0.637 238 V HN 0.463 nan 8.190 nan 0.000 0.444 239 N N -0.236 118.547 118.700 0.138 0.000 2.094 239 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 239 N C 1.766 177.330 175.510 0.091 0.000 1.023 239 N CA 1.931 55.035 53.050 0.090 0.000 0.857 239 N CB -0.653 37.870 38.487 0.060 0.000 1.013 239 N HN 0.763 nan 8.380 nan 0.000 0.426 240 H N -0.416 118.647 119.070 -0.012 0.000 2.321 240 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 240 H C 1.479 176.761 175.328 -0.077 0.000 1.087 240 H CA 1.580 57.557 56.048 -0.118 0.000 1.319 240 H CB -0.456 29.136 29.762 -0.284 0.000 1.379 240 H HN 0.134 nan 8.280 nan 0.000 0.501 241 F N -0.150 119.792 119.950 -0.014 0.000 2.325 241 F HA 0.023 4.550 4.527 -0.001 0.000 0.299 241 F C 2.442 178.302 175.800 0.099 0.000 1.090 241 F CA 0.639 58.688 58.000 0.081 0.000 1.392 241 F CB -0.353 38.844 39.000 0.329 0.000 1.053 241 F HN 0.204 nan 8.300 nan 0.000 0.521 242 I N -0.409 120.272 120.570 0.185 0.000 2.286 242 I HA -0.304 3.865 4.170 -0.000 0.000 0.248 242 I C 2.547 178.693 176.117 0.049 0.000 1.115 242 I CA 1.221 62.551 61.300 0.051 0.000 1.392 242 I CB -0.522 37.483 38.000 0.009 0.000 1.065 242 I HN 0.091 nan 8.210 nan 0.000 0.418 243 A N -0.017 122.819 122.820 0.027 0.000 1.969 243 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 243 A C 2.274 179.868 177.584 0.016 0.000 1.169 243 A CA 1.671 53.712 52.037 0.008 0.000 0.635 243 A CB -0.498 18.494 19.000 -0.012 0.000 0.810 243 A HN 0.498 nan 8.150 nan 0.000 0.445 244 E N -1.245 118.971 120.200 0.026 0.000 2.047 244 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 244 E C 1.755 178.440 176.600 0.143 0.000 0.987 244 E CA 1.113 57.567 56.400 0.089 0.000 0.799 244 E CB -0.286 29.517 29.700 0.173 0.000 0.752 244 E HN 0.549 nan 8.360 nan 0.000 0.449 245 F N 1.709 121.662 119.950 0.005 0.000 2.126 245 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 245 F C 2.286 178.032 175.800 -0.091 0.000 1.096 245 F CA 1.748 59.647 58.000 -0.168 0.000 1.255 245 F CB -0.009 38.675 39.000 -0.527 0.000 0.997 245 F HN -0.088 nan 8.300 nan 0.000 0.479 246 K N -0.035 120.434 120.400 0.116 0.000 2.002 246 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 246 K C 2.336 178.915 176.600 -0.034 0.000 1.048 246 K CA 1.618 57.937 56.287 0.052 0.000 0.930 246 K CB -0.133 32.391 32.500 0.041 0.000 0.714 246 K HN 0.203 nan 8.250 nan 0.000 0.438 247 R N 0.423 120.896 120.500 -0.046 0.000 2.083 247 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 247 R C 2.407 178.622 176.300 -0.142 0.000 1.137 247 R CA 1.676 57.736 56.100 -0.067 0.000 0.951 247 R CB -0.167 30.106 30.300 -0.044 0.000 0.851 247 R HN 0.113 nan 8.270 nan 0.000 0.434 248 K N -0.585 119.662 120.400 -0.257 0.000 2.148 248 K HA -0.116 4.203 4.320 -0.000 0.000 0.204 248 K C 0.589 176.771 176.600 -0.697 0.000 1.050 248 K CA 1.345 57.334 56.287 -0.497 0.000 0.942 248 K CB 0.177 32.288 32.500 -0.648 0.000 0.724 248 K HN 0.385 nan 8.250 nan 0.000 0.446 249 H N -0.236 118.660 119.070 -0.291 0.000 2.767 249 H HA 0.122 4.678 4.556 -0.000 0.000 0.260 249 H C -0.561 174.692 175.328 -0.126 0.000 1.172 249 H CA -0.402 55.472 56.048 -0.290 0.000 1.048 249 H CB 0.816 30.202 29.762 -0.627 0.000 1.697 249 H HN 0.034 nan 8.280 nan 0.000 0.606 250 K N 0.441 120.834 120.400 -0.012 0.000 3.010 250 K HA -0.278 4.042 4.320 -0.000 0.000 0.255 250 K C -0.912 175.739 176.600 0.084 0.000 0.929 250 K CA 0.912 57.217 56.287 0.030 0.000 0.687 250 K CB -1.772 30.741 32.500 0.022 0.000 1.304 250 K HN 0.229 nan 8.250 nan 0.000 0.479 251 K N 1.067 121.551 120.400 0.140 0.000 2.397 251 K HA 0.308 4.627 4.320 -0.000 0.000 0.253 251 K C -1.425 175.235 176.600 0.099 0.000 0.932 251 K CA -0.640 55.761 56.287 0.191 0.000 0.795 251 K CB 1.786 34.518 32.500 0.388 0.000 1.159 251 K HN 0.259 nan 8.250 nan 0.000 0.424 252 D N 2.928 123.307 120.400 -0.034 0.000 2.412 252 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 252 D C 0.684 176.741 176.300 -0.406 0.000 1.093 252 D CA -0.485 53.433 54.000 -0.137 0.000 0.850 252 D CB 0.500 41.265 40.800 -0.058 0.000 1.046 252 D HN 0.592 nan 8.370 nan 0.000 0.507 253 I N 0.744 120.940 120.570 -0.624 0.000 3.735 253 I HA 0.092 4.262 4.170 -0.000 0.000 0.310 253 I C 1.050 176.936 176.117 -0.384 0.000 1.270 253 I CA -0.245 60.512 61.300 -0.905 0.000 1.207 253 I CB 0.101 37.474 38.000 -1.044 0.000 1.013 253 I HN 0.112 nan 8.210 nan 0.000 0.452 254 S N 2.584 118.148 115.700 -0.226 0.000 2.365 254 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 254 S C 1.776 176.346 174.600 -0.050 0.000 1.039 254 S CA 2.434 60.572 58.200 -0.104 0.000 1.033 254 S CB -0.282 62.882 63.200 -0.061 0.000 0.887 254 S HN 0.764 nan 8.310 nan 0.000 0.447 255 E N 2.153 122.338 120.200 -0.026 0.000 2.153 255 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 255 E C 0.794 177.425 176.600 0.051 0.000 0.988 255 E CA 0.637 57.052 56.400 0.025 0.000 0.811 255 E CB -0.721 29.007 29.700 0.047 0.000 0.746 255 E HN 0.362 nan 8.360 nan 0.000 0.466 256 N N 1.369 120.116 118.700 0.077 0.000 2.498 256 N HA 0.001 4.740 4.740 -0.000 0.000 0.277 256 N C -0.113 175.432 175.510 0.059 0.000 1.208 256 N CA -0.026 53.092 53.050 0.113 0.000 1.029 256 N CB 0.322 38.963 38.487 0.257 0.000 1.403 256 N HN -0.067 nan 8.380 nan 0.000 0.500 257 K N 1.880 122.313 120.400 0.055 0.000 2.127 257 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 257 K C 1.763 178.394 176.600 0.052 0.000 1.047 257 K CA 1.285 57.604 56.287 0.053 0.000 0.927 257 K CB -0.071 32.468 32.500 0.065 0.000 0.716 257 K HN 0.491 nan 8.250 nan 0.000 0.450 258 R N 0.205 120.738 120.500 0.055 0.000 2.075 258 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 258 R C 2.135 178.458 176.300 0.037 0.000 1.126 258 R CA 1.419 57.549 56.100 0.049 0.000 0.963 258 R CB -0.271 30.058 30.300 0.048 0.000 0.858 258 R HN 0.227 nan 8.270 nan 0.000 0.435 259 A N 0.459 123.300 122.820 0.034 0.000 1.883 259 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 259 A C 2.278 179.843 177.584 -0.032 0.000 1.186 259 A CA 1.721 53.754 52.037 -0.006 0.000 0.624 259 A CB -0.644 18.339 19.000 -0.029 0.000 0.822 259 A HN 0.233 nan 8.150 nan 0.000 0.444 260 V N 0.072 119.971 119.914 -0.025 0.000 2.295 260 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 260 V C 2.627 178.737 176.094 0.027 0.000 1.049 260 V CA 2.307 64.603 62.300 -0.007 0.000 1.024 260 V CB -0.868 30.957 31.823 0.002 0.000 0.648 260 V HN 0.544 nan 8.190 nan 0.000 0.447 261 R N -0.312 120.211 120.500 0.037 0.000 2.120 261 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 261 R C 2.492 178.816 176.300 0.039 0.000 1.123 261 R CA 1.274 57.401 56.100 0.047 0.000 0.975 261 R CB -0.332 30.003 30.300 0.057 0.000 0.866 261 R HN 0.471 nan 8.270 nan 0.000 0.446 262 R N 0.210 120.730 120.500 0.034 0.000 2.119 262 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 262 R C 2.207 178.529 176.300 0.036 0.000 1.088 262 R CA 0.697 56.817 56.100 0.032 0.000 0.984 262 R CB -0.299 30.021 30.300 0.034 0.000 0.884 262 R HN 0.125 nan 8.270 nan 0.000 0.447 263 L N 1.312 122.560 121.223 0.041 0.000 2.056 263 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 263 L C 2.455 179.367 176.870 0.071 0.000 1.078 263 L CA 1.651 56.528 54.840 0.060 0.000 0.749 263 L CB -0.417 41.685 42.059 0.072 0.000 0.901 263 L HN -0.025 nan 8.230 nan 0.000 0.433 264 R N -1.228 119.317 120.500 0.075 0.000 2.073 264 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 264 R C 2.021 178.361 176.300 0.066 0.000 1.134 264 R CA 2.058 58.209 56.100 0.086 0.000 0.952 264 R CB -0.459 29.885 30.300 0.073 0.000 0.850 264 R HN 0.397 nan 8.270 nan 0.000 0.433 265 T N 0.475 115.053 114.554 0.040 0.000 2.759 265 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 265 T C 1.728 176.438 174.700 0.017 0.000 1.042 265 T CA 1.371 63.484 62.100 0.022 0.000 1.140 265 T CB -0.222 68.650 68.868 0.008 0.000 0.864 265 T HN 0.469 nan 8.240 nan 0.000 0.455 266 A N 0.230 123.057 122.820 0.012 0.000 1.929 266 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 266 A C 2.668 180.250 177.584 -0.004 0.000 1.176 266 A CA 1.118 53.144 52.037 -0.017 0.000 0.628 266 A CB -1.131 17.841 19.000 -0.047 0.000 0.816 266 A HN 0.615 nan 8.150 nan 0.000 0.444 267 C N -0.969 118.361 119.300 0.049 0.000 2.462 267 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 267 C C 2.671 177.724 174.990 0.104 0.000 1.253 267 C CA 1.124 60.216 59.018 0.124 0.000 1.713 267 C CB -0.865 27.010 27.740 0.225 0.000 2.049 267 C HN 0.683 nan 8.230 nan 0.000 0.477 268 E N 0.970 121.226 120.200 0.092 0.000 2.130 268 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 268 E C 2.331 178.949 176.600 0.030 0.000 0.998 268 E CA 1.220 57.667 56.400 0.080 0.000 0.806 268 E CB -0.360 29.385 29.700 0.075 0.000 0.738 268 E HN 0.573 nan 8.360 nan 0.000 0.459 269 R N -0.357 120.148 120.500 0.010 0.000 2.090 269 R HA -0.020 4.319 4.340 -0.000 0.000 0.228 269 R C 2.268 178.544 176.300 -0.040 0.000 1.110 269 R CA 1.029 57.118 56.100 -0.019 0.000 0.973 269 R CB -0.140 30.146 30.300 -0.024 0.000 0.869 269 R HN 0.125 nan 8.270 nan 0.000 0.440 270 A N 1.315 124.114 122.820 -0.035 0.000 1.930 270 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 270 A C 2.034 179.544 177.584 -0.123 0.000 1.175 270 A CA 1.430 53.435 52.037 -0.054 0.000 0.627 270 A CB -0.404 18.591 19.000 -0.008 0.000 0.815 270 A HN 0.329 nan 8.150 nan 0.000 0.443 271 K N -0.187 120.131 120.400 -0.136 0.000 2.032 271 K HA -0.189 4.130 4.320 -0.000 0.000 0.209 271 K C 2.256 178.710 176.600 -0.242 0.000 1.048 271 K CA 1.577 57.678 56.287 -0.309 0.000 0.927 271 K CB -0.226 32.210 32.500 -0.106 0.000 0.712 271 K HN 0.452 nan 8.250 nan 0.000 0.441 272 R N -0.251 120.179 120.500 -0.116 0.000 2.105 272 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 272 R C 2.332 178.574 176.300 -0.096 0.000 1.135 272 R CA 1.868 57.915 56.100 -0.088 0.000 0.967 272 R CB -0.488 29.776 30.300 -0.060 0.000 0.861 272 R HN 0.276 nan 8.270 nan 0.000 0.442 273 T N 1.412 115.907 114.554 -0.098 0.000 2.821 273 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 273 T C 1.589 176.229 174.700 -0.100 0.000 1.046 273 T CA 0.743 62.792 62.100 -0.084 0.000 1.139 273 T CB -0.077 68.748 68.868 -0.072 0.000 0.871 273 T HN -0.009 nan 8.240 nan 0.000 0.454 274 L N 1.338 122.465 121.223 -0.160 0.000 2.353 274 L HA 0.067 4.407 4.340 -0.000 0.000 0.220 274 L C 2.373 179.166 176.870 -0.129 0.000 1.133 274 L CA 1.237 55.970 54.840 -0.179 0.000 0.798 274 L CB -0.957 40.879 42.059 -0.373 0.000 0.922 274 L HN 0.147 nan 8.230 nan 0.000 0.445 275 S N -1.820 113.809 115.700 -0.118 0.000 2.607 275 S HA 0.017 4.486 4.470 -0.000 0.000 0.224 275 S C 1.721 176.292 174.600 -0.048 0.000 0.969 275 S CA 0.822 58.980 58.200 -0.071 0.000 0.927 275 S CB 0.128 63.292 63.200 -0.061 0.000 0.772 275 S HN 0.456 nan 8.310 nan 0.000 0.533 276 S N -0.353 115.318 115.700 -0.049 0.000 2.769 276 S HA 0.259 4.729 4.470 -0.000 0.000 0.258 276 S C 0.466 175.048 174.600 -0.030 0.000 1.080 276 S CA -0.419 57.761 58.200 -0.034 0.000 0.943 276 S CB 0.700 63.880 63.200 -0.033 0.000 0.893 276 S HN 0.256 nan 8.310 nan 0.000 0.490 277 S N 1.557 117.235 115.700 -0.036 0.000 2.664 277 S HA 0.396 4.866 4.470 -0.000 0.000 0.304 277 S C 0.998 175.584 174.600 -0.023 0.000 1.099 277 S CA -0.469 57.715 58.200 -0.028 0.000 1.003 277 S CB 1.570 64.751 63.200 -0.031 0.000 1.092 277 S HN 0.456 nan 8.310 nan 0.000 0.525 278 T N -1.592 112.955 114.554 -0.011 0.000 3.100 278 T HA 0.174 4.524 4.350 -0.000 0.000 0.253 278 T C 0.243 174.947 174.700 0.006 0.000 1.118 278 T CA 0.050 62.150 62.100 0.001 0.000 1.058 278 T CB -0.493 68.378 68.868 0.006 0.000 0.953 278 T HN 0.748 nan 8.240 nan 0.000 0.515 279 Q N -0.539 119.259 119.800 -0.004 0.000 2.578 279 Q HA 0.707 5.047 4.340 -0.000 0.000 0.284 279 Q C -2.140 173.853 176.000 -0.011 0.000 0.960 279 Q CA -1.514 54.292 55.803 0.005 0.000 0.809 279 Q CB 1.432 30.180 28.738 0.018 0.000 1.462 279 Q HN 0.183 nan 8.270 nan 0.000 0.392 280 A N 0.935 123.753 122.820 -0.004 0.000 2.515 280 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 280 A C -0.846 176.724 177.584 -0.023 0.000 1.059 280 A CA -0.369 51.653 52.037 -0.025 0.000 0.698 280 A CB 2.032 21.007 19.000 -0.041 0.000 1.289 280 A HN 0.924 nan 8.150 nan 0.000 0.404 281 S N 1.455 117.119 115.700 -0.061 0.000 2.541 281 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 281 S C -0.281 174.225 174.600 -0.158 0.000 1.196 281 S CA -0.564 57.576 58.200 -0.099 0.000 1.062 281 S CB 0.855 63.985 63.200 -0.117 0.000 1.009 281 S HN 0.493 nan 8.310 nan 0.000 0.502 282 I N 2.222 122.654 120.570 -0.230 0.000 2.337 282 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 282 I C -0.138 175.781 176.117 -0.331 0.000 1.041 282 I CA -0.188 60.923 61.300 -0.315 0.000 1.199 282 I CB 0.429 38.089 38.000 -0.568 0.000 1.370 282 I HN 0.806 nan 8.210 nan 0.000 0.470 283 E N 7.132 127.143 120.200 -0.315 0.000 2.101 283 E HA 0.536 4.886 4.350 -0.000 0.000 0.260 283 E C -0.737 175.770 176.600 -0.155 0.000 0.897 283 E CA -0.203 55.906 56.400 -0.486 0.000 0.744 283 E CB 1.848 31.104 29.700 -0.741 0.000 1.140 283 E HN 0.444 nan 8.360 nan 0.000 0.419 284 I N 2.487 123.140 120.570 0.140 0.000 2.418 284 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 284 I C -0.446 175.892 176.117 0.369 0.000 1.008 284 I CA -0.952 60.483 61.300 0.224 0.000 1.104 284 I CB 1.575 39.701 38.000 0.211 0.000 1.264 284 I HN 0.281 nan 8.210 nan 0.000 0.438 285 D N 4.532 125.095 120.400 0.271 0.000 2.308 285 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 285 D C 0.365 176.744 176.300 0.132 0.000 1.127 285 D CA 0.377 54.503 54.000 0.210 0.000 0.876 285 D CB 1.493 42.389 40.800 0.159 0.000 1.176 285 D HN 0.515 nan 8.370 nan 0.000 0.446 286 S N 1.123 116.883 115.700 0.100 0.000 3.484 286 S HA -0.208 4.261 4.470 -0.000 0.000 0.384 286 S C 1.048 175.697 174.600 0.080 0.000 0.932 286 S CA -0.205 58.038 58.200 0.071 0.000 1.293 286 S CB -0.758 62.466 63.200 0.039 0.000 0.919 286 S HN 0.484 nan 8.310 nan 0.000 0.540 287 L N 1.344 122.634 121.223 0.112 0.000 2.023 287 L HA 0.261 4.600 4.340 -0.000 0.000 0.205 287 L C 0.498 177.400 176.870 0.053 0.000 1.073 287 L CA 1.956 56.827 54.840 0.053 0.000 0.745 287 L CB -0.020 42.034 42.059 -0.009 0.000 0.900 287 L HN 0.660 nan 8.230 nan 0.000 0.435 288 Y N 0.179 120.404 120.300 -0.125 0.000 2.361 288 Y HA 0.380 4.930 4.550 -0.001 0.000 0.337 288 Y C 0.698 176.594 175.900 -0.006 0.000 0.965 288 Y CA -1.048 56.986 58.100 -0.111 0.000 1.091 288 Y CB 1.126 39.452 38.460 -0.224 0.000 1.182 288 Y HN 0.508 nan 8.280 nan 0.000 0.450 289 E N 2.655 122.696 120.200 -0.264 0.000 3.141 289 E HA -0.307 4.043 4.350 -0.000 0.000 0.398 289 E C 0.471 177.032 176.600 -0.066 0.000 1.504 289 E CA 1.521 57.805 56.400 -0.193 0.000 1.266 289 E CB -1.433 28.173 29.700 -0.157 0.000 1.586 289 E HN 0.873 nan 8.360 nan 0.000 0.497 290 G N 0.556 109.340 108.800 -0.028 0.000 3.979 290 G HA2 0.454 4.414 3.960 -0.000 0.000 0.287 290 G HA3 0.454 4.414 3.960 -0.000 0.000 0.287 290 G C -0.028 174.868 174.900 -0.007 0.000 1.011 290 G CA -0.324 44.767 45.100 -0.015 0.000 0.818 290 G HN 0.170 nan 8.290 nan 0.000 0.470 291 I N 1.982 122.567 120.570 0.025 0.000 2.396 291 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 291 I C -0.689 175.477 176.117 0.081 0.000 1.056 291 I CA -0.566 60.729 61.300 -0.009 0.000 1.365 291 I CB 1.092 39.057 38.000 -0.058 0.000 1.407 291 I HN -0.074 nan 8.210 nan 0.000 0.509 292 D N 6.509 126.909 120.400 0.000 0.000 2.277 292 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 292 D C -0.526 175.910 176.300 0.227 0.000 1.134 292 D CA -0.040 53.973 54.000 0.021 0.000 0.863 292 D CB 1.322 41.911 40.800 -0.352 0.000 1.143 292 D HN 0.183 nan 8.370 nan 0.000 0.458 293 F N 4.099 124.204 119.950 0.258 0.000 2.334 293 F HA 0.197 4.723 4.527 -0.001 0.000 0.365 293 F C -1.167 174.922 175.800 0.481 0.000 1.124 293 F CA -0.964 57.255 58.000 0.366 0.000 1.166 293 F CB -0.143 39.066 39.000 0.348 0.000 1.355 293 F HN 0.139 nan 8.300 nan 0.000 0.532 294 Y N 3.735 124.038 120.300 0.005 0.000 2.328 294 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 294 Y C 0.597 176.359 175.900 -0.231 0.000 0.958 294 Y CA -0.944 57.081 58.100 -0.125 0.000 1.167 294 Y CB 1.550 40.002 38.460 -0.014 0.000 1.151 294 Y HN 0.573 nan 8.280 nan 0.000 0.470 295 T N 0.959 115.383 114.554 -0.217 0.000 2.646 295 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 295 T C -1.350 173.282 174.700 -0.114 0.000 1.363 295 T CA -0.099 61.899 62.100 -0.170 0.000 1.056 295 T CB 0.884 69.581 68.868 -0.284 0.000 1.779 295 T HN 0.636 nan 8.240 nan 0.000 0.459 296 S N -0.173 115.545 115.700 0.030 0.000 2.615 296 S HA 0.722 5.192 4.470 -0.000 0.000 0.268 296 S C -2.020 172.726 174.600 0.244 0.000 1.146 296 S CA -0.864 57.387 58.200 0.086 0.000 0.818 296 S CB 0.668 63.888 63.200 0.033 0.000 1.111 296 S HN 0.912 nan 8.310 nan 0.000 0.465 297 I N 0.103 120.806 120.570 0.222 0.000 2.934 297 I HA 0.806 4.975 4.170 -0.000 0.000 0.306 297 I C 0.100 176.285 176.117 0.115 0.000 1.110 297 I CA -0.795 60.633 61.300 0.214 0.000 1.019 297 I CB 1.828 40.001 38.000 0.289 0.000 1.227 297 I HN 0.913 nan 8.210 nan 0.000 0.434 298 T N -0.958 113.650 114.554 0.090 0.000 2.945 298 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 298 T C 0.800 175.556 174.700 0.093 0.000 1.025 298 T CA -0.732 61.407 62.100 0.066 0.000 1.039 298 T CB 1.941 70.837 68.868 0.046 0.000 1.068 298 T HN 0.821 nan 8.240 nan 0.000 0.497 299 R N 0.681 121.229 120.500 0.080 0.000 2.105 299 R HA -0.099 4.240 4.340 -0.000 0.000 0.239 299 R C 2.371 178.767 176.300 0.161 0.000 1.135 299 R CA 1.625 57.803 56.100 0.132 0.000 0.967 299 R CB -0.955 29.392 30.300 0.077 0.000 0.861 299 R HN 0.837 nan 8.270 nan 0.000 0.442 300 A N 1.159 124.030 122.820 0.085 0.000 1.877 300 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 300 A C 2.219 179.815 177.584 0.020 0.000 1.186 300 A CA 1.196 53.262 52.037 0.048 0.000 0.620 300 A CB -0.579 18.435 19.000 0.023 0.000 0.822 300 A HN 0.222 nan 8.150 nan 0.000 0.443 301 R N -1.527 118.980 120.500 0.012 0.000 2.081 301 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 301 R C 1.949 178.202 176.300 -0.077 0.000 1.131 301 R CA 1.635 57.696 56.100 -0.065 0.000 0.960 301 R CB -0.814 29.436 30.300 -0.085 0.000 0.856 301 R HN 0.584 nan 8.270 nan 0.000 0.436 302 F N 2.129 122.018 119.950 -0.100 0.000 2.069 302 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 302 F C 1.942 177.678 175.800 -0.107 0.000 1.113 302 F CA 1.851 59.801 58.000 -0.084 0.000 1.214 302 F CB -0.241 38.759 39.000 0.000 0.000 0.978 302 F HN 0.065 nan 8.300 nan 0.000 0.474 303 E N -0.253 119.892 120.200 -0.090 0.000 2.110 303 E HA -0.281 4.068 4.350 -0.000 0.000 0.193 303 E C 2.000 178.425 176.600 -0.291 0.000 0.988 303 E CA 1.394 57.714 56.400 -0.134 0.000 0.804 303 E CB -0.300 29.458 29.700 0.096 0.000 0.745 303 E HN 0.655 nan 8.360 nan 0.000 0.458 304 E N 1.340 121.412 120.200 -0.213 0.000 2.150 304 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 304 E C 1.875 178.299 176.600 -0.293 0.000 0.985 304 E CA 1.007 57.281 56.400 -0.209 0.000 0.814 304 E CB -0.343 29.270 29.700 -0.145 0.000 0.752 304 E HN 0.240 nan 8.360 nan 0.000 0.466 305 L N -0.072 120.927 121.223 -0.375 0.000 2.156 305 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 305 L C 1.118 177.713 176.870 -0.458 0.000 1.095 305 L CA 1.361 55.976 54.840 -0.375 0.000 0.770 305 L CB -0.270 41.568 42.059 -0.368 0.000 0.914 305 L HN 0.178 nan 8.230 nan 0.000 0.439 306 N N -0.811 117.436 118.700 -0.755 0.000 2.214 306 N HA 0.187 4.927 4.740 -0.000 0.000 0.214 306 N C 1.558 176.451 175.510 -1.028 0.000 1.132 306 N CA 0.447 52.886 53.050 -1.018 0.000 0.856 306 N CB 0.490 37.923 38.487 -1.756 0.000 1.020 306 N HN 0.126 nan 8.380 nan 0.000 0.509 307 A N 2.101 124.556 122.820 -0.608 0.000 1.881 307 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 307 A C 1.926 179.398 177.584 -0.187 0.000 1.215 307 A CA 2.285 54.135 52.037 -0.312 0.000 0.648 307 A CB -0.728 18.163 19.000 -0.181 0.000 0.832 307 A HN 0.541 nan 8.150 nan 0.000 0.455 308 D N -0.461 119.841 120.400 -0.164 0.000 2.149 308 D HA -0.161 4.478 4.640 -0.000 0.000 0.198 308 D C 1.789 178.062 176.300 -0.044 0.000 0.990 308 D CA 1.499 55.452 54.000 -0.079 0.000 0.839 308 D CB -0.560 40.198 40.800 -0.069 0.000 0.948 308 D HN 0.296 nan 8.370 nan 0.000 0.460 309 L N -0.005 121.161 121.223 -0.095 0.000 2.017 309 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 309 L C 2.553 179.519 176.870 0.160 0.000 1.073 309 L CA 1.150 56.009 54.840 0.032 0.000 0.745 309 L CB -1.088 41.014 42.059 0.072 0.000 0.894 309 L HN -0.055 nan 8.230 nan 0.000 0.432 310 F N -0.001 119.894 119.950 -0.092 0.000 2.069 310 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 310 F C 2.789 178.557 175.800 -0.054 0.000 1.113 310 F CA 1.400 59.326 58.000 -0.123 0.000 1.214 310 F CB -1.193 37.687 39.000 -0.201 0.000 0.978 310 F HN 0.115 nan 8.300 nan 0.000 0.474 311 R N 0.319 120.915 120.500 0.161 0.000 2.083 311 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 311 R C 2.414 178.758 176.300 0.073 0.000 1.137 311 R CA 1.636 57.786 56.100 0.084 0.000 0.951 311 R CB -0.993 29.335 30.300 0.047 0.000 0.851 311 R HN 0.358 nan 8.270 nan 0.000 0.434 312 G N -1.074 107.773 108.800 0.078 0.000 2.535 312 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 312 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 312 G C 1.221 176.197 174.900 0.127 0.000 1.122 312 G CA 1.053 46.204 45.100 0.084 0.000 0.769 312 G HN 0.342 nan 8.290 nan 0.000 0.549 313 T N 0.802 115.435 114.554 0.131 0.000 2.929 313 T HA -0.012 4.338 4.350 -0.000 0.000 0.271 313 T C 2.289 177.174 174.700 0.307 0.000 1.085 313 T CA 0.628 62.837 62.100 0.182 0.000 1.125 313 T CB -0.145 68.780 68.868 0.095 0.000 0.874 313 T HN 0.261 nan 8.240 nan 0.000 0.494 314 L N 0.154 121.438 121.223 0.102 0.000 2.313 314 L HA 0.019 4.358 4.340 -0.000 0.000 0.214 314 L C 2.387 179.196 176.870 -0.102 0.000 1.119 314 L CA 0.612 55.391 54.840 -0.103 0.000 0.809 314 L CB -0.379 41.510 42.059 -0.282 0.000 0.933 314 L HN 0.118 nan 8.230 nan 0.000 0.449 315 D N 0.760 121.169 120.400 0.015 0.000 2.104 315 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 315 D C -0.387 175.932 176.300 0.032 0.000 0.994 315 D CA 1.531 55.545 54.000 0.023 0.000 0.830 315 D CB -1.188 39.643 40.800 0.051 0.000 0.959 315 D HN 0.246 nan 8.370 nan 0.000 0.452 316 P HA -0.063 nan 4.420 nan 0.000 0.220 316 P C 1.710 179.013 177.300 0.004 0.000 1.148 316 P CA 0.521 63.628 63.100 0.012 0.000 0.803 316 P CB 0.193 31.862 31.700 -0.052 0.000 0.782 317 V N 0.134 120.073 119.914 0.042 0.000 2.307 317 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 317 V C 2.232 178.348 176.094 0.036 0.000 1.045 317 V CA 1.752 64.084 62.300 0.053 0.000 1.024 317 V CB -1.096 30.714 31.823 -0.022 0.000 0.651 317 V HN 0.186 nan 8.190 nan 0.000 0.449 318 E N 0.141 120.325 120.200 -0.027 0.000 2.077 318 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 318 E C 2.212 178.852 176.600 0.065 0.000 0.989 318 E CA 1.350 57.790 56.400 0.068 0.000 0.800 318 E CB -0.137 29.600 29.700 0.062 0.000 0.746 318 E HN 0.381 nan 8.360 nan 0.000 0.452 319 K N 1.261 121.683 120.400 0.037 0.000 2.026 319 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 319 K C 1.927 178.547 176.600 0.034 0.000 1.048 319 K CA 1.420 57.724 56.287 0.029 0.000 0.929 319 K CB -0.445 32.061 32.500 0.010 0.000 0.713 319 K HN 0.095 nan 8.250 nan 0.000 0.439 320 A N 0.463 123.305 122.820 0.036 0.000 1.908 320 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 320 A C 2.015 179.639 177.584 0.067 0.000 1.181 320 A CA 1.580 53.644 52.037 0.044 0.000 0.627 320 A CB -0.708 18.323 19.000 0.052 0.000 0.818 320 A HN 0.277 nan 8.150 nan 0.000 0.445 321 L N 0.352 121.633 121.223 0.096 0.000 1.961 321 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 321 L C 2.811 179.721 176.870 0.067 0.000 1.072 321 L CA 2.566 57.468 54.840 0.103 0.000 0.749 321 L CB -1.074 41.068 42.059 0.138 0.000 0.889 321 L HN 0.671 nan 8.230 nan 0.000 0.432 322 R N -0.990 119.545 120.500 0.059 0.000 2.105 322 R HA -0.163 4.176 4.340 -0.000 0.000 0.239 322 R C 1.700 178.020 176.300 0.033 0.000 1.135 322 R CA 1.756 57.880 56.100 0.042 0.000 0.967 322 R CB -0.887 29.435 30.300 0.037 0.000 0.861 322 R HN 0.306 nan 8.270 nan 0.000 0.442 323 D N 1.335 121.755 120.400 0.033 0.000 2.117 323 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 323 D C 1.893 178.210 176.300 0.029 0.000 0.982 323 D CA 1.804 55.820 54.000 0.027 0.000 0.828 323 D CB -0.227 40.587 40.800 0.023 0.000 0.967 323 D HN 0.453 nan 8.370 nan 0.000 0.464 324 A N 0.422 123.263 122.820 0.034 0.000 2.209 324 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 324 A C 0.598 178.199 177.584 0.028 0.000 1.158 324 A CA 0.480 52.536 52.037 0.032 0.000 0.742 324 A CB -0.108 18.915 19.000 0.038 0.000 0.790 324 A HN 0.080 nan 8.150 nan 0.000 0.472 325 K N -1.470 118.947 120.400 0.029 0.000 3.161 325 K HA -0.146 4.173 4.320 -0.000 0.000 0.270 325 K C -0.671 175.943 176.600 0.023 0.000 1.115 325 K CA 0.810 57.111 56.287 0.024 0.000 0.789 325 K CB -2.458 30.053 32.500 0.019 0.000 1.256 325 K HN 0.555 nan 8.250 nan 0.000 0.492 326 L N -0.368 120.874 121.223 0.031 0.000 2.333 326 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 326 L C 0.101 176.994 176.870 0.039 0.000 1.014 326 L CA -1.112 53.746 54.840 0.030 0.000 0.820 326 L CB 1.964 44.041 42.059 0.030 0.000 1.352 326 L HN 0.013 nan 8.230 nan 0.000 0.421 327 D N -0.537 119.882 120.400 0.031 0.000 2.272 327 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 327 D C 0.675 176.998 176.300 0.038 0.000 0.990 327 D CA -0.527 53.483 54.000 0.017 0.000 0.931 327 D CB 1.668 42.468 40.800 -0.001 0.000 1.195 327 D HN 0.370 nan 8.370 nan 0.000 0.477 328 K N 0.215 120.607 120.400 -0.012 0.000 2.107 328 K HA -0.213 4.107 4.320 -0.000 0.000 0.211 328 K C 1.936 178.613 176.600 0.128 0.000 1.049 328 K CA 1.844 58.145 56.287 0.024 0.000 0.927 328 K CB -0.307 32.027 32.500 -0.276 0.000 0.714 328 K HN 0.527 nan 8.250 nan 0.000 0.452 329 S N 1.066 116.794 115.700 0.046 0.000 2.419 329 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 329 S C 1.854 176.500 174.600 0.077 0.000 1.019 329 S CA 1.128 59.364 58.200 0.059 0.000 0.982 329 S CB -0.231 62.985 63.200 0.026 0.000 0.789 329 S HN 0.356 nan 8.310 nan 0.000 0.490 330 Q N 0.600 120.430 119.800 0.049 0.000 2.432 330 Q HA 0.261 4.600 4.340 -0.000 0.000 0.205 330 Q C 0.425 176.323 176.000 -0.170 0.000 0.945 330 Q CA 0.208 56.008 55.803 -0.006 0.000 0.924 330 Q CB -0.283 28.446 28.738 -0.015 0.000 1.016 330 Q HN 0.863 nan 8.270 nan 0.000 0.503 331 I N -1.731 118.804 120.570 -0.060 0.000 2.396 331 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 331 I C 0.463 176.522 176.117 -0.096 0.000 1.056 331 I CA 0.060 61.274 61.300 -0.143 0.000 1.365 331 I CB 0.799 38.800 38.000 0.002 0.000 1.407 331 I HN 0.025 nan 8.210 nan 0.000 0.509 332 H N 3.530 122.587 119.070 -0.021 0.000 2.343 332 H HA 0.212 4.767 4.556 -0.001 0.000 0.303 332 H C -0.217 175.065 175.328 -0.077 0.000 1.068 332 H CA 0.730 56.754 56.048 -0.040 0.000 1.359 332 H CB 0.247 29.989 29.762 -0.033 0.000 1.402 332 H HN 0.635 nan 8.280 nan 0.000 0.515 333 D N 0.438 120.841 120.400 0.006 0.000 2.671 333 D HA 0.364 5.003 4.640 -0.000 0.000 0.232 333 D C -0.727 175.482 176.300 -0.152 0.000 1.114 333 D CA -0.390 53.563 54.000 -0.079 0.000 0.858 333 D CB 3.137 43.901 40.800 -0.059 0.000 1.544 333 D HN 0.063 nan 8.370 nan 0.000 0.471 334 I N 1.660 122.103 120.570 -0.211 0.000 2.439 334 I HA 0.187 4.357 4.170 -0.000 0.000 0.283 334 I C -0.156 175.846 176.117 -0.191 0.000 1.023 334 I CA -1.046 60.111 61.300 -0.238 0.000 1.100 334 I CB 2.051 39.823 38.000 -0.381 0.000 1.238 334 I HN 0.048 nan 8.210 nan 0.000 0.445 335 V N 6.933 126.781 119.914 -0.110 0.000 2.435 335 V HA 0.565 4.684 4.120 -0.000 0.000 0.290 335 V C -0.489 175.637 176.094 0.052 0.000 1.030 335 V CA -0.506 61.736 62.300 -0.097 0.000 0.881 335 V CB 1.678 33.466 31.823 -0.059 0.000 0.983 335 V HN 0.571 nan 8.190 nan 0.000 0.445 336 L N 6.347 127.609 121.223 0.065 0.000 2.290 336 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 336 L C -0.436 176.540 176.870 0.177 0.000 1.078 336 L CA -0.331 54.605 54.840 0.159 0.000 0.815 336 L CB 1.448 43.572 42.059 0.108 0.000 1.162 336 L HN 0.584 nan 8.230 nan 0.000 0.435 337 V N 1.444 121.473 119.914 0.192 0.000 2.876 337 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 337 V C 0.190 176.357 176.094 0.122 0.000 1.085 337 V CA -0.617 61.763 62.300 0.134 0.000 0.945 337 V CB 1.655 33.540 31.823 0.104 0.000 1.017 337 V HN 0.987 nan 8.190 nan 0.000 0.428 338 G N 2.077 110.929 108.800 0.086 0.000 2.788 338 G HA2 0.240 4.200 3.960 -0.000 0.000 0.686 338 G HA3 0.240 4.200 3.960 -0.000 0.000 0.686 338 G C 0.592 175.531 174.900 0.066 0.000 1.147 338 G CA -0.098 45.047 45.100 0.075 0.000 0.755 338 G HN 1.444 nan 8.290 nan 0.000 0.634 339 G N -0.071 108.748 108.800 0.032 0.000 2.443 339 G HA2 0.092 4.051 3.960 -0.000 0.000 0.219 339 G HA3 0.092 4.051 3.960 -0.000 0.000 0.219 339 G C 1.949 176.882 174.900 0.055 0.000 1.131 339 G CA 1.935 47.038 45.100 0.005 0.000 0.775 339 G HN 1.272 nan 8.290 nan 0.000 0.547 340 S N 0.477 116.242 115.700 0.108 0.000 2.453 340 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 340 S C 2.582 177.269 174.600 0.144 0.000 1.005 340 S CA 1.529 59.841 58.200 0.186 0.000 0.949 340 S CB -0.315 63.060 63.200 0.292 0.000 0.774 340 S HN 0.702 nan 8.310 nan 0.000 0.510 341 T N 0.267 114.904 114.554 0.139 0.000 3.098 341 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 341 T C 1.398 176.128 174.700 0.051 0.000 1.145 341 T CA 0.515 62.697 62.100 0.137 0.000 1.092 341 T CB -0.294 68.698 68.868 0.207 0.000 0.908 341 T HN 0.280 nan 8.240 nan 0.000 0.526 342 R N 0.205 120.727 120.500 0.037 0.000 2.307 342 R HA 0.287 4.627 4.340 -0.000 0.000 0.199 342 R C 0.312 176.600 176.300 -0.019 0.000 1.000 342 R CA 0.113 56.216 56.100 0.006 0.000 1.023 342 R CB -0.271 30.030 30.300 0.001 0.000 0.908 342 R HN 0.484 nan 8.270 nan 0.000 0.473 343 I N 2.138 122.689 120.570 -0.032 0.000 2.452 343 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 343 I C -1.503 174.543 176.117 -0.119 0.000 1.079 343 I CA -1.839 59.415 61.300 -0.077 0.000 1.387 343 I CB 1.193 39.104 38.000 -0.148 0.000 1.404 343 I HN -0.209 nan 8.210 nan 0.000 0.522 344 P HA -0.229 nan 4.420 nan 0.000 0.214 344 P C 1.513 178.746 177.300 -0.111 0.000 1.163 344 P CA 1.232 64.289 63.100 -0.071 0.000 0.889 344 P CB 0.196 31.877 31.700 -0.032 0.000 0.790 345 K N -0.431 119.882 120.400 -0.144 0.000 2.152 345 K HA -0.119 4.200 4.320 -0.000 0.000 0.206 345 K C 1.873 178.305 176.600 -0.280 0.000 1.048 345 K CA 1.339 57.519 56.287 -0.179 0.000 0.933 345 K CB -0.993 31.418 32.500 -0.149 0.000 0.721 345 K HN 0.001 nan 8.250 nan 0.000 0.447 346 I N 0.783 121.107 120.570 -0.410 0.000 2.353 346 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 346 I C 2.101 178.080 176.117 -0.229 0.000 1.119 346 I CA 1.344 62.433 61.300 -0.352 0.000 1.417 346 I CB -0.974 36.833 38.000 -0.322 0.000 1.078 346 I HN 0.354 nan 8.210 nan 0.000 0.421 347 Q N 0.559 120.254 119.800 -0.174 0.000 2.046 347 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 347 Q C 2.275 178.213 176.000 -0.102 0.000 0.975 347 Q CA 1.509 57.231 55.803 -0.134 0.000 0.836 347 Q CB -0.095 28.588 28.738 -0.091 0.000 0.896 347 Q HN 0.399 nan 8.270 nan 0.000 0.428 348 K N 0.678 121.028 120.400 -0.084 0.000 1.991 348 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 348 K C 2.067 178.648 176.600 -0.032 0.000 1.049 348 K CA 1.166 57.424 56.287 -0.047 0.000 0.932 348 K CB -0.217 32.260 32.500 -0.038 0.000 0.717 348 K HN 0.068 nan 8.250 nan 0.000 0.441 349 L N 1.675 122.867 121.223 -0.052 0.000 2.051 349 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 349 L C 2.179 179.056 176.870 0.011 0.000 1.076 349 L CA 1.574 56.400 54.840 -0.022 0.000 0.758 349 L CB -0.510 41.517 42.059 -0.053 0.000 0.890 349 L HN 0.348 nan 8.230 nan 0.000 0.433 350 L N -1.519 119.670 121.223 -0.056 0.000 2.109 350 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 350 L C 2.503 179.489 176.870 0.194 0.000 1.086 350 L CA 1.378 56.218 54.840 -0.000 0.000 0.760 350 L CB -0.125 41.767 42.059 -0.278 0.000 0.910 350 L HN 0.461 nan 8.230 nan 0.000 0.437 351 Q N -0.142 119.708 119.800 0.082 0.000 2.046 351 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 351 Q C 1.668 177.739 176.000 0.119 0.000 0.975 351 Q CA 2.097 57.960 55.803 0.099 0.000 0.836 351 Q CB 0.160 28.912 28.738 0.022 0.000 0.896 351 Q HN 0.412 nan 8.270 nan 0.000 0.428 352 D N -0.287 120.162 120.400 0.082 0.000 2.149 352 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 352 D C 1.395 177.733 176.300 0.063 0.000 0.990 352 D CA 0.895 54.930 54.000 0.058 0.000 0.839 352 D CB -0.276 40.553 40.800 0.048 0.000 0.948 352 D HN 0.256 nan 8.370 nan 0.000 0.460 353 F N -0.163 119.765 119.950 -0.037 0.000 2.186 353 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 353 F C 1.297 176.938 175.800 -0.266 0.000 1.090 353 F CA 0.911 58.822 58.000 -0.148 0.000 1.307 353 F CB -0.111 38.785 39.000 -0.174 0.000 1.019 353 F HN -0.175 nan 8.300 nan 0.000 0.489 354 F N 1.586 121.545 119.950 0.014 0.000 2.777 354 F HA 0.215 4.742 4.527 -0.000 0.000 0.291 354 F C 0.383 176.133 175.800 -0.082 0.000 1.187 354 F CA -0.257 57.703 58.000 -0.066 0.000 1.406 354 F CB -1.508 37.509 39.000 0.030 0.000 0.982 354 F HN -0.035 nan 8.300 nan 0.000 0.509 355 N N 0.718 119.403 118.700 -0.025 0.000 2.686 355 N HA -0.232 4.507 4.740 -0.000 0.000 0.261 355 N C 1.200 176.721 175.510 0.019 0.000 1.001 355 N CA 0.358 53.393 53.050 -0.025 0.000 0.764 355 N CB -1.063 37.386 38.487 -0.064 0.000 0.898 355 N HN 0.653 nan 8.380 nan 0.000 0.544 356 G N -0.634 108.188 108.800 0.037 0.000 2.184 356 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.264 356 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.264 356 G C 0.212 175.130 174.900 0.030 0.000 0.975 356 G CA 0.643 45.759 45.100 0.027 0.000 0.642 356 G HN 0.676 nan 8.290 nan 0.000 0.536 357 K N 1.309 121.744 120.400 0.059 0.000 2.527 357 K HA 0.279 4.599 4.320 -0.000 0.000 0.278 357 K C 0.567 177.159 176.600 -0.013 0.000 0.981 357 K CA 0.330 56.635 56.287 0.029 0.000 1.009 357 K CB 0.189 32.720 32.500 0.052 0.000 0.895 357 K HN 0.446 nan 8.250 nan 0.000 0.493 358 E N 2.872 123.050 120.200 -0.036 0.000 2.392 358 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 358 E C -0.820 175.722 176.600 -0.097 0.000 1.024 358 E CA -0.371 55.995 56.400 -0.057 0.000 0.903 358 E CB 0.352 30.019 29.700 -0.054 0.000 0.963 358 E HN 0.210 nan 8.360 nan 0.000 0.432 359 L N 3.004 124.166 121.223 -0.101 0.000 2.309 359 L HA 0.254 4.594 4.340 -0.000 0.000 0.282 359 L C -0.062 176.710 176.870 -0.162 0.000 1.036 359 L CA -0.502 54.255 54.840 -0.137 0.000 0.806 359 L CB 0.993 42.984 42.059 -0.113 0.000 1.220 359 L HN 0.474 nan 8.230 nan 0.000 0.429 360 N N 4.316 122.865 118.700 -0.252 0.000 2.411 360 N HA 0.213 4.953 4.740 -0.000 0.000 0.259 360 N C 0.101 175.458 175.510 -0.256 0.000 1.103 360 N CA 0.018 52.816 53.050 -0.421 0.000 0.954 360 N CB 0.899 38.861 38.487 -0.874 0.000 1.085 360 N HN 0.576 nan 8.380 nan 0.000 0.485 361 K N -1.014 119.341 120.400 -0.074 0.000 3.066 361 K HA 0.084 4.404 4.320 -0.000 0.000 0.168 361 K C 0.359 177.029 176.600 0.116 0.000 1.076 361 K CA -0.299 56.031 56.287 0.072 0.000 1.082 361 K CB -0.461 32.048 32.500 0.015 0.000 0.700 361 K HN 0.265 nan 8.250 nan 0.000 0.403 362 S N 0.367 116.178 115.700 0.185 0.000 2.436 362 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 362 S C 0.955 175.598 174.600 0.071 0.000 1.014 362 S CA 0.024 58.296 58.200 0.119 0.000 0.950 362 S CB -0.455 62.820 63.200 0.125 0.000 0.784 362 S HN 0.346 nan 8.310 nan 0.000 0.504 363 I N 3.101 123.705 120.570 0.056 0.000 2.342 363 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 363 I C -0.344 175.766 176.117 -0.011 0.000 1.010 363 I CA -0.715 60.523 61.300 -0.104 0.000 1.308 363 I CB 0.508 38.220 38.000 -0.480 0.000 1.400 363 I HN 0.029 nan 8.210 nan 0.000 0.488 364 N N 8.703 127.403 118.700 0.000 0.000 2.315 364 N HA -0.060 4.680 4.740 -0.000 0.000 0.270 364 N C -1.634 173.887 175.510 0.019 0.000 1.329 364 N CA -0.786 52.272 53.050 0.013 0.000 0.860 364 N CB 0.523 39.014 38.487 0.008 0.000 1.095 364 N HN 0.345 nan 8.380 nan 0.000 0.487 365 P HA -0.151 nan 4.420 nan 0.000 0.217 365 P C 0.460 177.785 177.300 0.041 0.000 1.148 365 P CA 1.225 64.361 63.100 0.060 0.000 0.828 365 P CB 0.183 31.928 31.700 0.075 0.000 0.783 366 D N -1.153 119.257 120.400 0.016 0.000 2.349 366 D HA -0.073 4.567 4.640 -0.000 0.000 0.224 366 D C 1.135 177.441 176.300 0.009 0.000 1.029 366 D CA 0.562 54.562 54.000 0.001 0.000 0.879 366 D CB -0.620 40.148 40.800 -0.052 0.000 0.906 366 D HN 0.272 nan 8.370 nan 0.000 0.528 367 E N -0.379 119.833 120.200 0.019 0.000 2.514 367 E HA 0.301 4.651 4.350 -0.000 0.000 0.215 367 E C 1.825 178.460 176.600 0.058 0.000 0.946 367 E CA 0.231 56.653 56.400 0.038 0.000 1.038 367 E CB 0.537 30.264 29.700 0.045 0.000 1.069 367 E HN 0.223 nan 8.360 nan 0.000 0.503 368 A N 1.250 124.081 122.820 0.019 0.000 1.892 368 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 368 A C 2.391 179.986 177.584 0.019 0.000 1.188 368 A CA 1.570 53.591 52.037 -0.027 0.000 0.631 368 A CB -0.783 18.207 19.000 -0.016 0.000 0.822 368 A HN 0.114 nan 8.150 nan 0.000 0.447 369 V N -0.236 119.692 119.914 0.024 0.000 2.295 369 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 369 V C 3.048 179.157 176.094 0.026 0.000 1.049 369 V CA 1.980 64.287 62.300 0.011 0.000 1.024 369 V CB -1.440 30.378 31.823 -0.007 0.000 0.648 369 V HN 0.644 nan 8.190 nan 0.000 0.447 370 A N -0.745 122.097 122.820 0.037 0.000 1.883 370 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 370 A C 2.187 179.807 177.584 0.060 0.000 1.186 370 A CA 2.202 54.257 52.037 0.030 0.000 0.624 370 A CB -0.884 18.128 19.000 0.021 0.000 0.822 370 A HN 0.585 nan 8.150 nan 0.000 0.444 371 Y N 0.800 121.071 120.300 -0.048 0.000 2.081 371 Y HA -0.189 4.361 4.550 -0.000 0.000 0.280 371 Y C 2.573 178.448 175.900 -0.042 0.000 1.163 371 Y CA 1.651 59.722 58.100 -0.048 0.000 1.135 371 Y CB -0.911 37.498 38.460 -0.085 0.000 0.970 371 Y HN 0.233 nan 8.280 nan 0.000 0.498 372 G N -0.842 108.095 108.800 0.227 0.000 2.422 372 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 372 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 372 G C 1.827 176.748 174.900 0.036 0.000 1.146 372 G CA 0.968 46.139 45.100 0.119 0.000 0.769 372 G HN 0.612 nan 8.290 nan 0.000 0.547 373 A N 1.148 123.974 122.820 0.010 0.000 1.930 373 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 373 A C 2.796 180.363 177.584 -0.028 0.000 1.175 373 A CA 2.104 54.126 52.037 -0.024 0.000 0.627 373 A CB -0.704 18.279 19.000 -0.028 0.000 0.815 373 A HN 0.737 nan 8.150 nan 0.000 0.443 374 A N -0.509 122.300 122.820 -0.019 0.000 1.933 374 A HA 0.008 4.327 4.320 -0.000 0.000 0.218 374 A C 2.216 179.777 177.584 -0.038 0.000 1.175 374 A CA 1.787 53.811 52.037 -0.023 0.000 0.628 374 A CB -0.845 18.129 19.000 -0.043 0.000 0.814 374 A HN 0.377 nan 8.150 nan 0.000 0.444 375 V N -0.314 119.566 119.914 -0.057 0.000 2.307 375 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 375 V C 2.715 178.684 176.094 -0.207 0.000 1.045 375 V CA 2.272 64.453 62.300 -0.199 0.000 1.024 375 V CB -0.759 31.014 31.823 -0.083 0.000 0.651 375 V HN 0.670 nan 8.190 nan 0.000 0.449 376 Q N 0.497 120.233 119.800 -0.106 0.000 2.170 376 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 376 Q C 2.087 178.034 176.000 -0.088 0.000 0.976 376 Q CA 1.999 57.748 55.803 -0.091 0.000 0.858 376 Q CB -0.557 28.139 28.738 -0.069 0.000 0.907 376 Q HN 0.611 nan 8.270 nan 0.000 0.433 377 A N 0.119 122.894 122.820 -0.076 0.000 1.873 377 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 377 A C 2.291 179.836 177.584 -0.065 0.000 1.186 377 A CA 1.737 53.742 52.037 -0.054 0.000 0.616 377 A CB -1.181 17.800 19.000 -0.032 0.000 0.823 377 A HN 0.495 nan 8.150 nan 0.000 0.442 378 A N 0.624 123.380 122.820 -0.106 0.000 1.908 378 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 378 A C 2.166 179.662 177.584 -0.146 0.000 1.181 378 A CA 1.717 53.675 52.037 -0.132 0.000 0.627 378 A CB -0.826 17.965 19.000 -0.349 0.000 0.818 378 A HN 1.071 nan 8.150 nan 0.000 0.445 379 I N -3.536 116.929 120.570 -0.174 0.000 2.500 379 I HA -0.043 4.127 4.170 -0.000 0.000 0.252 379 I C 1.704 177.782 176.117 -0.065 0.000 1.142 379 I CA 1.067 62.294 61.300 -0.120 0.000 1.451 379 I CB -0.186 37.745 38.000 -0.115 0.000 1.093 379 I HN 0.087 nan 8.210 nan 0.000 0.430 380 L N 1.502 122.690 121.223 -0.058 0.000 2.465 380 L HA 0.122 4.462 4.340 -0.000 0.000 0.224 380 L C 1.311 178.166 176.870 -0.025 0.000 1.145 380 L CA 0.660 55.479 54.840 -0.036 0.000 0.834 380 L CB -0.869 41.169 42.059 -0.034 0.000 0.944 380 L HN 0.579 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.685 115.700 -0.025 0.000 2.498 381 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 381 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 381 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517