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 1nga_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 NSPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.901 174.900 0.002 0.000 0.946 4 G CA 0.000 45.100 45.100 0.000 0.000 0.502 5 P HA 0.592 nan 4.420 nan 0.000 0.274 5 P C 0.216 177.522 177.300 0.010 0.000 1.231 5 P CA -0.186 62.919 63.100 0.008 0.000 0.790 5 P CB 1.517 33.221 31.700 0.007 0.000 0.951 6 A N 1.717 124.543 122.820 0.010 0.000 2.351 6 A HA 0.517 4.838 4.320 0.001 0.000 0.257 6 A C 0.376 177.964 177.584 0.006 0.000 1.087 6 A CA -0.429 51.611 52.037 0.004 0.000 0.798 6 A CB 0.234 19.232 19.000 -0.004 0.000 1.033 6 A HN 0.506 nan 8.150 nan 0.000 0.488 7 V N -0.773 119.140 119.914 -0.002 0.000 3.019 7 V HA 0.952 5.072 4.120 0.001 0.000 0.317 7 V C 0.280 176.365 176.094 -0.016 0.000 1.094 7 V CA -0.237 62.058 62.300 -0.008 0.000 1.000 7 V CB 1.549 33.365 31.823 -0.010 0.000 1.060 7 V HN 1.341 nan 8.190 nan 0.000 0.443 8 G N 1.695 110.482 108.800 -0.022 0.000 2.416 8 G HA2 0.728 4.689 3.960 0.001 0.000 0.324 8 G HA3 0.728 4.689 3.960 0.001 0.000 0.324 8 G C -1.008 173.878 174.900 -0.023 0.000 1.194 8 G CA -0.690 44.396 45.100 -0.023 0.000 0.922 8 G HN 0.789 nan 8.290 nan 0.000 0.467 9 I N 1.810 122.368 120.570 -0.021 0.000 2.466 9 I HA 0.205 4.376 4.170 0.001 0.000 0.289 9 I C -1.215 174.891 176.117 -0.019 0.000 1.026 9 I CA -0.844 60.445 61.300 -0.018 0.000 1.078 9 I CB 2.466 40.457 38.000 -0.015 0.000 1.249 9 I HN 0.398 nan 8.210 nan 0.000 0.429 10 D N 7.676 128.068 120.400 -0.012 0.000 2.428 10 D HA 0.201 4.841 4.640 0.001 0.000 0.221 10 D C -0.695 175.603 176.300 -0.004 0.000 1.123 10 D CA -0.130 53.862 54.000 -0.013 0.000 0.869 10 D CB 0.994 41.794 40.800 0.001 0.000 1.032 10 D HN 0.411 nan 8.370 nan 0.000 0.506 11 L N 4.626 125.839 121.223 -0.016 0.000 2.328 11 L HA 0.471 4.812 4.340 0.001 0.000 0.280 11 L C 0.663 177.534 176.870 0.002 0.000 1.111 11 L CA -0.484 54.356 54.840 -0.001 0.000 0.909 11 L CB 0.111 42.169 42.059 -0.001 0.000 1.277 11 L HN 0.471 nan 8.230 nan 0.000 0.433 12 G N 1.535 110.353 108.800 0.031 0.000 2.528 12 G HA2 0.222 4.182 3.960 0.001 0.000 0.289 12 G HA3 0.222 4.182 3.960 0.001 0.000 0.289 12 G C 0.721 175.664 174.900 0.072 0.000 1.192 12 G CA -0.257 44.873 45.100 0.049 0.000 0.921 12 G HN 0.539 nan 8.290 nan 0.000 0.512 13 T N -0.388 114.221 114.554 0.090 0.000 2.821 13 T HA -0.094 4.256 4.350 0.001 0.000 0.267 13 T C 2.500 177.281 174.700 0.135 0.000 1.046 13 T CA 2.170 64.343 62.100 0.123 0.000 1.139 13 T CB -0.141 68.809 68.868 0.137 0.000 0.871 13 T HN 0.718 nan 8.240 nan 0.000 0.454 14 T N -2.316 112.321 114.554 0.138 0.000 2.987 14 T HA 0.287 4.638 4.350 0.001 0.000 0.248 14 T C -0.000 174.633 174.700 -0.112 0.000 0.997 14 T CA -0.305 61.844 62.100 0.081 0.000 1.013 14 T CB 0.109 69.072 68.868 0.160 0.000 1.077 14 T HN 0.249 nan 8.240 nan 0.000 0.483 15 Y N 0.905 121.244 120.300 0.066 0.000 2.524 15 Y HA 0.723 5.273 4.550 0.001 0.000 0.347 15 Y C -0.182 175.733 175.900 0.025 0.000 1.005 15 Y CA -0.998 57.124 58.100 0.036 0.000 1.025 15 Y CB 2.654 41.123 38.460 0.016 0.000 1.275 15 Y HN 0.043 nan 8.280 nan 0.000 0.460 16 S N 0.826 116.628 115.700 0.170 0.000 2.638 16 S HA 0.766 5.236 4.470 0.001 0.000 0.302 16 S C -1.421 173.225 174.600 0.077 0.000 1.096 16 S CA -0.665 57.589 58.200 0.090 0.000 0.953 16 S CB 2.054 65.282 63.200 0.047 0.000 1.107 16 S HN 0.747 nan 8.310 nan 0.000 0.503 17 C N 1.556 120.879 119.300 0.038 0.000 3.171 17 C HA 0.813 5.274 4.460 0.001 0.000 0.336 17 C C -1.258 173.729 174.990 -0.005 0.000 1.198 17 C CA -0.304 58.724 59.018 0.017 0.000 1.319 17 C CB 0.756 28.508 27.740 0.020 0.000 1.682 17 C HN 0.768 nan 8.230 nan 0.000 0.497 18 V N 4.647 124.545 119.914 -0.028 0.000 2.709 18 V HA 0.979 5.100 4.120 0.001 0.000 0.308 18 V C 0.008 176.055 176.094 -0.078 0.000 1.062 18 V CA 0.871 63.145 62.300 -0.043 0.000 0.901 18 V CB 1.748 33.546 31.823 -0.041 0.000 1.003 18 V HN 1.413 nan 8.190 nan 0.000 0.425 19 G N 3.449 112.203 108.800 -0.076 0.000 2.619 19 G HA2 0.701 4.661 3.960 0.001 0.000 0.296 19 G HA3 0.701 4.661 3.960 0.001 0.000 0.296 19 G C -1.804 173.039 174.900 -0.095 0.000 1.334 19 G CA -0.508 44.522 45.100 -0.116 0.000 0.934 19 G HN 1.241 nan 8.290 nan 0.000 0.476 20 V N 1.040 120.886 119.914 -0.113 0.000 2.760 20 V HA 0.711 4.832 4.120 0.001 0.000 0.309 20 V C -1.547 174.527 176.094 -0.035 0.000 1.077 20 V CA -1.088 61.185 62.300 -0.046 0.000 0.910 20 V CB 1.678 33.488 31.823 -0.022 0.000 1.008 20 V HN 0.719 nan 8.190 nan 0.000 0.424 21 F N 5.945 125.818 119.950 -0.128 0.000 2.421 21 F HA 0.634 5.162 4.527 0.001 0.000 0.358 21 F C 0.028 175.765 175.800 -0.105 0.000 1.115 21 F CA 0.351 58.274 58.000 -0.130 0.000 1.160 21 F CB 0.766 39.702 39.000 -0.107 0.000 1.123 21 F HN 0.627 nan 8.300 nan 0.000 0.508 22 Q N 4.937 124.429 119.800 -0.514 0.000 2.269 22 Q HA 0.256 4.597 4.340 0.001 0.000 0.263 22 Q C -0.943 174.770 176.000 -0.479 0.000 0.983 22 Q CA -0.738 54.805 55.803 -0.433 0.000 0.777 22 Q CB 0.853 29.438 28.738 -0.256 0.000 1.273 22 Q HN 0.896 nan 8.270 nan 0.000 0.440 23 H N 2.132 121.003 119.070 -0.331 0.000 2.882 23 H HA -0.229 4.328 4.556 0.002 0.000 0.314 23 H C 0.893 176.011 175.328 -0.350 0.000 1.270 23 H CA 0.779 56.681 56.048 -0.243 0.000 1.165 23 H CB -1.149 28.522 29.762 -0.152 0.000 1.436 23 H HN 1.122 nan 8.280 nan 0.000 0.431 24 G N -0.458 108.040 108.800 -0.504 0.000 2.220 24 G HA2 -0.383 3.578 3.960 0.001 0.000 0.269 24 G HA3 -0.383 3.578 3.960 0.001 0.000 0.269 24 G C 0.299 174.889 174.900 -0.517 0.000 0.977 24 G CA 1.053 45.932 45.100 -0.368 0.000 0.634 24 G HN 0.548 nan 8.290 nan 0.000 0.539 25 K N -0.485 119.516 120.400 -0.665 0.000 2.267 25 K HA 0.697 5.018 4.320 0.001 0.000 0.246 25 K C -0.435 175.859 176.600 -0.511 0.000 0.954 25 K CA -0.914 55.139 56.287 -0.391 0.000 0.824 25 K CB 2.958 35.342 32.500 -0.193 0.000 1.167 25 K HN 0.022 nan 8.250 nan 0.000 0.431 26 V N 2.656 122.349 119.914 -0.368 0.000 2.398 26 V HA 0.190 4.310 4.120 0.001 0.000 0.286 26 V C -0.540 175.346 176.094 -0.346 0.000 1.026 26 V CA -0.711 61.331 62.300 -0.430 0.000 0.868 26 V CB 1.281 32.561 31.823 -0.905 0.000 0.982 26 V HN 0.764 nan 8.190 nan 0.000 0.443 27 E N 5.477 125.525 120.200 -0.254 0.000 2.145 27 E HA 0.493 4.844 4.350 0.001 0.000 0.270 27 E C -1.200 175.251 176.600 -0.248 0.000 0.906 27 E CA -0.884 55.390 56.400 -0.211 0.000 0.761 27 E CB 2.143 31.748 29.700 -0.159 0.000 1.116 27 E HN 0.326 nan 8.360 nan 0.000 0.408 28 I N 4.293 124.748 120.570 -0.192 0.000 2.379 28 I HA 0.180 4.351 4.170 0.001 0.000 0.290 28 I C 0.395 176.372 176.117 -0.234 0.000 1.063 28 I CA -0.614 60.590 61.300 -0.161 0.000 1.351 28 I CB -0.004 37.957 38.000 -0.065 0.000 1.410 28 I HN 0.590 nan 8.210 nan 0.000 0.505 29 I N 5.633 126.026 120.570 -0.295 0.000 2.441 29 I HA 0.290 4.461 4.170 0.001 0.000 0.287 29 I C 0.845 176.852 176.117 -0.183 0.000 1.049 29 I CA -0.181 60.890 61.300 -0.382 0.000 1.381 29 I CB 0.999 38.738 38.000 -0.435 0.000 1.409 29 I HN 0.620 nan 8.210 nan 0.000 0.523 30 A N 5.398 128.137 122.820 -0.135 0.000 2.279 30 A HA 0.514 4.835 4.320 0.001 0.000 0.303 30 A C -0.095 177.478 177.584 -0.018 0.000 1.108 30 A CA -0.669 51.338 52.037 -0.050 0.000 0.830 30 A CB 0.482 19.469 19.000 -0.021 0.000 1.106 30 A HN 0.836 nan 8.150 nan 0.000 0.493 31 N N 0.168 118.865 118.700 -0.005 0.000 2.495 31 N HA 0.123 4.864 4.740 0.001 0.000 0.294 31 N C 0.170 175.688 175.510 0.013 0.000 1.276 31 N CA -0.167 52.887 53.050 0.005 0.000 0.973 31 N CB 0.050 38.539 38.487 0.003 0.000 1.143 31 N HN 0.494 nan 8.380 nan 0.000 0.589 32 D N -0.453 119.953 120.400 0.011 0.000 2.116 32 D HA -0.193 4.447 4.640 0.001 0.000 0.193 32 D C 1.210 177.515 176.300 0.008 0.000 0.998 32 D CA 1.615 55.621 54.000 0.010 0.000 0.836 32 D CB -0.120 40.682 40.800 0.004 0.000 0.951 32 D HN 0.611 nan 8.370 nan 0.000 0.449 33 Q N -0.459 119.344 119.800 0.004 0.000 2.515 33 Q HA 0.125 4.466 4.340 0.001 0.000 0.212 33 Q C 1.135 177.137 176.000 0.003 0.000 0.970 33 Q CA 0.569 56.373 55.803 0.002 0.000 0.941 33 Q CB 0.514 29.252 28.738 -0.001 0.000 0.998 33 Q HN 0.386 nan 8.270 nan 0.000 0.518 34 G N 1.447 110.250 108.800 0.006 0.000 2.159 34 G HA2 -0.205 3.755 3.960 0.001 0.000 0.256 34 G HA3 -0.205 3.755 3.960 0.001 0.000 0.256 34 G C -0.108 174.791 174.900 -0.001 0.000 0.977 34 G CA -0.109 44.994 45.100 0.005 0.000 0.652 34 G HN 0.257 nan 8.290 nan 0.000 0.531 35 N N -0.242 118.458 118.700 -0.000 0.000 2.530 35 N HA 0.436 5.177 4.740 0.001 0.000 0.277 35 N C 1.287 176.792 175.510 -0.008 0.000 1.168 35 N CA -0.329 52.720 53.050 -0.002 0.000 0.979 35 N CB 0.778 39.274 38.487 0.014 0.000 1.141 35 N HN 0.322 nan 8.380 nan 0.000 0.459 36 R N -0.515 119.975 120.500 -0.018 0.000 2.297 36 R HA 0.061 4.402 4.340 0.001 0.000 0.197 36 R C 0.137 176.429 176.300 -0.014 0.000 0.943 36 R CA 0.469 56.553 56.100 -0.027 0.000 1.038 36 R CB 0.169 30.449 30.300 -0.033 0.000 0.957 36 R HN 0.681 nan 8.270 nan 0.000 0.484 37 T N -2.403 112.156 114.554 0.009 0.000 2.909 37 T HA 0.390 4.740 4.350 0.001 0.000 0.299 37 T C -0.352 174.434 174.700 0.143 0.000 1.073 37 T CA -0.871 61.266 62.100 0.062 0.000 0.999 37 T CB 2.354 71.240 68.868 0.030 0.000 1.098 37 T HN -0.011 nan 8.240 nan 0.000 0.477 38 T N 0.212 114.867 114.554 0.167 0.000 2.861 38 T HA 0.680 5.031 4.350 0.001 0.000 0.287 38 T C -3.133 171.612 174.700 0.076 0.000 1.003 38 T CA -2.300 59.875 62.100 0.125 0.000 0.977 38 T CB 1.302 70.192 68.868 0.038 0.000 0.996 38 T HN 0.402 nan 8.240 nan 0.000 0.448 39 P HA 0.163 nan 4.420 nan 0.000 0.266 39 P C -0.057 177.183 177.300 -0.100 0.000 1.195 39 P CA -0.134 62.711 63.100 -0.426 0.000 0.768 39 P CB 0.356 31.706 31.700 -0.584 0.000 0.838 40 S N 1.753 117.448 115.700 -0.008 0.000 3.324 40 S HA 0.171 4.642 4.470 0.001 0.000 0.229 40 S C -0.381 174.309 174.600 0.150 0.000 1.417 40 S CA 0.097 58.335 58.200 0.064 0.000 1.211 40 S CB -1.192 62.036 63.200 0.047 0.000 1.157 40 S HN 0.303 nan 8.310 nan 0.000 0.491 41 Y N 0.335 120.556 120.300 -0.132 0.000 2.446 41 Y HA 0.602 5.153 4.550 0.001 0.000 0.338 41 Y C 0.084 175.880 175.900 -0.173 0.000 1.055 41 Y CA -1.385 56.647 58.100 -0.113 0.000 1.101 41 Y CB 1.354 39.748 38.460 -0.108 0.000 1.221 41 Y HN -0.037 nan 8.280 nan 0.000 0.460 42 V N 2.327 122.150 119.914 -0.151 0.000 2.623 42 V HA 0.849 4.970 4.120 0.001 0.000 0.304 42 V C -0.699 175.138 176.094 -0.428 0.000 1.054 42 V CA -1.037 61.054 62.300 -0.348 0.000 0.882 42 V CB 1.523 33.072 31.823 -0.456 0.000 1.002 42 V HN 0.858 nan 8.190 nan 0.000 0.424 43 A N 4.236 126.752 122.820 -0.507 0.000 2.365 43 A HA 0.971 5.291 4.320 0.001 0.000 0.318 43 A C -1.399 175.827 177.584 -0.597 0.000 1.091 43 A CA -0.398 51.418 52.037 -0.370 0.000 0.763 43 A CB 1.185 20.120 19.000 -0.109 0.000 1.248 43 A HN 0.630 nan 8.150 nan 0.000 0.442 44 F N 1.295 121.236 119.950 -0.015 0.000 2.477 44 F HA 0.578 5.105 4.527 0.000 0.000 0.335 44 F C 0.989 176.877 175.800 0.147 0.000 1.130 44 F CA -0.127 57.896 58.000 0.039 0.000 0.948 44 F CB 2.516 41.533 39.000 0.030 0.000 1.154 44 F HN 0.722 nan 8.300 nan 0.000 0.439 45 T N -2.354 112.408 114.554 0.348 0.000 2.804 45 T HA 0.326 4.676 4.350 0.001 0.000 0.272 45 T C 0.642 175.485 174.700 0.237 0.000 0.986 45 T CA -0.670 61.574 62.100 0.240 0.000 0.999 45 T CB 1.348 70.304 68.868 0.148 0.000 1.307 45 T HN 0.327 nan 8.240 nan 0.000 0.586 46 D N 0.933 121.409 120.400 0.126 0.000 2.117 46 D HA -0.039 4.601 4.640 0.001 0.000 0.197 46 D C 2.215 178.526 176.300 0.019 0.000 0.987 46 D CA 2.234 56.267 54.000 0.054 0.000 0.829 46 D CB -0.460 40.361 40.800 0.035 0.000 0.961 46 D HN 0.829 nan 8.370 nan 0.000 0.460 47 T N -2.323 112.269 114.554 0.062 0.000 3.037 47 T HA 0.074 4.425 4.350 0.001 0.000 0.252 47 T C 0.836 175.611 174.700 0.125 0.000 1.073 47 T CA -0.065 62.067 62.100 0.053 0.000 1.091 47 T CB 0.750 69.644 68.868 0.043 0.000 0.935 47 T HN 0.281 nan 8.240 nan 0.000 0.488 48 E N 0.612 120.947 120.200 0.225 0.000 2.456 48 E HA 0.409 4.760 4.350 0.001 0.000 0.278 48 E C -1.573 175.202 176.600 0.292 0.000 1.034 48 E CA -1.147 55.422 56.400 0.281 0.000 0.846 48 E CB 1.559 31.333 29.700 0.124 0.000 1.460 48 E HN 0.138 nan 8.360 nan 0.000 0.463 49 R N 1.242 121.792 120.500 0.083 0.000 2.360 49 R HA 0.421 4.761 4.340 0.001 0.000 0.318 49 R C -1.226 174.950 176.300 -0.206 0.000 0.950 49 R CA -0.644 55.326 56.100 -0.217 0.000 0.837 49 R CB 0.716 30.837 30.300 -0.298 0.000 1.165 49 R HN 0.313 nan 8.270 nan 0.000 0.458 50 L N 6.124 127.188 121.223 -0.265 0.000 2.322 50 L HA 0.570 4.910 4.340 0.001 0.000 0.279 50 L C -0.175 176.558 176.870 -0.227 0.000 1.036 50 L CA -0.746 53.987 54.840 -0.179 0.000 0.807 50 L CB 1.530 43.522 42.059 -0.112 0.000 1.226 50 L HN 0.656 nan 8.230 nan 0.000 0.433 51 I N 1.359 121.838 120.570 -0.152 0.000 2.619 51 I HA 0.675 4.846 4.170 0.001 0.000 0.292 51 I C 0.604 176.675 176.117 -0.078 0.000 1.100 51 I CA -0.411 60.807 61.300 -0.137 0.000 1.043 51 I CB 1.917 39.833 38.000 -0.140 0.000 1.239 51 I HN 0.727 nan 8.210 nan 0.000 0.420 52 G N 4.751 113.519 108.800 -0.053 0.000 2.488 52 G HA2 -0.236 3.725 3.960 0.001 0.000 0.237 52 G HA3 -0.236 3.725 3.960 0.001 0.000 0.237 52 G C 0.367 175.225 174.900 -0.070 0.000 1.209 52 G CA 0.269 45.340 45.100 -0.048 0.000 0.929 52 G HN 0.577 nan 8.290 nan 0.000 0.578 53 D N 0.683 121.044 120.400 -0.064 0.000 2.133 53 D HA -0.074 4.566 4.640 0.001 0.000 0.195 53 D C 2.805 179.065 176.300 -0.066 0.000 0.997 53 D CA 2.368 56.324 54.000 -0.072 0.000 0.840 53 D CB -0.654 40.124 40.800 -0.037 0.000 0.947 53 D HN 0.855 nan 8.370 nan 0.000 0.452 54 A N 1.118 123.910 122.820 -0.047 0.000 1.933 54 A HA -0.064 4.257 4.320 0.001 0.000 0.218 54 A C 2.329 179.891 177.584 -0.036 0.000 1.175 54 A CA 2.203 54.218 52.037 -0.037 0.000 0.628 54 A CB -0.525 18.454 19.000 -0.035 0.000 0.814 54 A HN 0.265 nan 8.150 nan 0.000 0.444 55 A N -0.222 122.574 122.820 -0.040 0.000 1.840 55 A HA -0.114 4.206 4.320 0.001 0.000 0.214 55 A C 2.130 179.735 177.584 0.034 0.000 1.198 55 A CA 1.872 53.906 52.037 -0.004 0.000 0.608 55 A CB -0.513 18.492 19.000 0.008 0.000 0.839 55 A HN 0.503 nan 8.150 nan 0.000 0.443 56 K N -0.321 120.033 120.400 -0.077 0.000 2.103 56 K HA -0.171 4.150 4.320 0.001 0.000 0.207 56 K C 1.272 177.791 176.600 -0.136 0.000 1.048 56 K CA 1.524 57.644 56.287 -0.279 0.000 0.930 56 K CB -0.190 31.900 32.500 -0.682 0.000 0.716 56 K HN 0.381 nan 8.250 nan 0.000 0.444 57 N N 1.116 119.763 118.700 -0.087 0.000 2.585 57 N HA -0.142 4.598 4.740 0.001 0.000 0.188 57 N C 0.651 176.157 175.510 -0.007 0.000 1.102 57 N CA 1.005 54.028 53.050 -0.045 0.000 0.920 57 N CB 0.201 38.667 38.487 -0.034 0.000 0.963 57 N HN 0.493 nan 8.380 nan 0.000 0.447 58 Q N -1.554 118.255 119.800 0.015 0.000 2.112 58 Q HA 0.254 4.594 4.340 0.001 0.000 0.222 58 Q C 1.126 177.172 176.000 0.077 0.000 0.798 58 Q CA -0.141 55.687 55.803 0.041 0.000 1.060 58 Q CB -0.220 28.541 28.738 0.038 0.000 1.184 58 Q HN -0.067 nan 8.270 nan 0.000 0.475 59 V N 0.733 120.705 119.914 0.096 0.000 2.332 59 V HA -0.252 3.868 4.120 0.001 0.000 0.248 59 V C 2.072 178.252 176.094 0.143 0.000 1.055 59 V CA 2.452 64.850 62.300 0.163 0.000 1.038 59 V CB -0.574 31.379 31.823 0.217 0.000 0.651 59 V HN 0.580 nan 8.190 nan 0.000 0.450 60 A N -0.849 122.032 122.820 0.102 0.000 2.019 60 A HA -0.183 4.138 4.320 0.001 0.000 0.219 60 A C 2.210 179.846 177.584 0.087 0.000 1.164 60 A CA 2.208 54.300 52.037 0.092 0.000 0.644 60 A CB -0.506 18.534 19.000 0.067 0.000 0.805 60 A HN 0.676 nan 8.150 nan 0.000 0.449 61 M N -1.612 118.036 119.600 0.081 0.000 2.394 61 M HA 0.099 4.579 4.480 0.001 0.000 0.266 61 M C 0.423 176.775 176.300 0.087 0.000 1.098 61 M CA 1.038 56.382 55.300 0.073 0.000 1.149 61 M CB 0.446 33.081 32.600 0.060 0.000 1.369 61 M HN 0.313 nan 8.290 nan 0.000 0.450 62 N N 0.270 119.033 118.700 0.106 0.000 2.723 62 N HA 0.246 4.986 4.740 0.001 0.000 0.290 62 N C -2.259 173.344 175.510 0.156 0.000 1.882 62 N CA -1.976 51.147 53.050 0.121 0.000 0.851 62 N CB 0.560 39.116 38.487 0.115 0.000 1.234 62 N HN 0.109 nan 8.380 nan 0.000 0.491 63 P HA -0.161 nan 4.420 nan 0.000 0.215 63 P C 1.117 178.554 177.300 0.228 0.000 1.157 63 P CA 1.756 64.981 63.100 0.208 0.000 0.868 63 P CB -0.142 31.665 31.700 0.178 0.000 0.788 64 T N -3.438 111.226 114.554 0.184 0.000 2.962 64 T HA -0.026 4.325 4.350 0.001 0.000 0.270 64 T C 1.388 176.213 174.700 0.209 0.000 1.088 64 T CA 0.931 63.144 62.100 0.188 0.000 1.127 64 T CB -0.813 68.138 68.868 0.137 0.000 0.883 64 T HN 0.076 nan 8.240 nan 0.000 0.493 65 N N 0.917 119.736 118.700 0.199 0.000 2.214 65 N HA 0.119 4.859 4.740 0.001 0.000 0.214 65 N C -0.586 175.052 175.510 0.212 0.000 1.132 65 N CA 0.055 53.240 53.050 0.225 0.000 0.856 65 N CB 1.026 39.654 38.487 0.236 0.000 1.020 65 N HN 0.331 nan 8.380 nan 0.000 0.509 66 T N 1.387 116.046 114.554 0.174 0.000 2.821 66 T HA 0.341 4.692 4.350 0.001 0.000 0.307 66 T C 0.235 174.928 174.700 -0.012 0.000 1.034 66 T CA -0.326 61.841 62.100 0.112 0.000 0.953 66 T CB 1.870 70.868 68.868 0.217 0.000 0.968 66 T HN -0.248 nan 8.240 nan 0.000 0.462 67 V N 5.976 125.721 119.914 -0.282 0.000 2.509 67 V HA 0.761 4.881 4.120 0.001 0.000 0.284 67 V C -0.239 175.455 176.094 -0.666 0.000 1.047 67 V CA -0.602 61.212 62.300 -0.809 0.000 0.952 67 V CB 0.343 31.717 31.823 -0.748 0.000 0.988 67 V HN 0.853 nan 8.190 nan 0.000 0.469 68 F N 0.223 119.656 119.950 -0.861 0.000 2.789 68 F HA 0.707 5.234 4.527 0.001 0.000 0.319 68 F C 0.005 175.550 175.800 -0.425 0.000 1.168 68 F CA -1.396 56.185 58.000 -0.698 0.000 0.934 68 F CB 0.875 39.231 39.000 -1.073 0.000 1.375 68 F HN 0.398 nan 8.300 nan 0.000 0.480 69 D N -0.261 120.207 120.400 0.113 0.000 2.911 69 D HA -0.194 4.446 4.640 0.001 0.000 0.227 69 D C 1.286 177.559 176.300 -0.045 0.000 1.164 69 D CA 1.108 55.201 54.000 0.156 0.000 0.782 69 D CB -1.143 39.925 40.800 0.446 0.000 1.094 69 D HN 0.943 nan 8.370 nan 0.000 0.425 70 A N -0.029 122.704 122.820 -0.146 0.000 2.019 70 A HA -0.210 4.110 4.320 0.001 0.000 0.219 70 A C 2.042 179.637 177.584 0.017 0.000 1.164 70 A CA 1.954 53.909 52.037 -0.137 0.000 0.644 70 A CB -0.241 18.667 19.000 -0.153 0.000 0.805 70 A HN 0.334 nan 8.150 nan 0.000 0.449 71 K N -0.242 120.212 120.400 0.089 0.000 2.209 71 K HA -0.105 4.216 4.320 0.001 0.000 0.204 71 K C 2.018 178.762 176.600 0.239 0.000 1.048 71 K CA 1.143 57.541 56.287 0.185 0.000 0.940 71 K CB -0.115 32.506 32.500 0.202 0.000 0.729 71 K HN 0.482 nan 8.250 nan 0.000 0.451 72 R N -0.242 120.403 120.500 0.242 0.000 2.235 72 R HA -0.030 4.310 4.340 0.001 0.000 0.213 72 R C 1.613 178.061 176.300 0.248 0.000 1.059 72 R CA 0.384 56.661 56.100 0.296 0.000 0.997 72 R CB 0.081 30.652 30.300 0.452 0.000 0.884 72 R HN 0.125 nan 8.270 nan 0.000 0.462 73 L N 0.641 121.972 121.223 0.181 0.000 2.200 73 L HA 0.160 4.500 4.340 0.001 0.000 0.200 73 L C 1.195 178.108 176.870 0.072 0.000 1.072 73 L CA 0.334 55.258 54.840 0.140 0.000 0.787 73 L CB -0.543 41.569 42.059 0.089 0.000 0.957 73 L HN 0.095 nan 8.230 nan 0.000 0.459 74 I N 0.862 121.460 120.570 0.047 0.000 3.089 74 I HA -0.104 4.067 4.170 0.001 0.000 0.321 74 I C 1.436 177.508 176.117 -0.074 0.000 1.222 74 I CA 1.409 62.714 61.300 0.007 0.000 1.452 74 I CB 0.211 38.233 38.000 0.035 0.000 1.321 74 I HN 0.638 nan 8.210 nan 0.000 0.539 75 G N 5.727 114.491 108.800 -0.060 0.000 2.189 75 G HA2 -0.300 3.660 3.960 0.001 0.000 0.267 75 G HA3 -0.300 3.660 3.960 0.001 0.000 0.267 75 G C 0.448 175.304 174.900 -0.073 0.000 0.975 75 G CA 0.357 45.400 45.100 -0.095 0.000 0.644 75 G HN 0.656 nan 8.290 nan 0.000 0.537 76 R N -0.770 119.713 120.500 -0.028 0.000 2.810 76 R HA 0.776 5.117 4.340 0.001 0.000 0.245 76 R C 0.465 176.794 176.300 0.048 0.000 1.168 76 R CA -0.918 55.183 56.100 0.002 0.000 1.096 76 R CB 0.947 31.257 30.300 0.016 0.000 1.259 76 R HN 0.194 nan 8.270 nan 0.000 0.518 77 R N 0.057 120.593 120.500 0.059 0.000 2.720 77 R HA 0.189 4.530 4.340 0.001 0.000 0.272 77 R C 0.602 176.988 176.300 0.144 0.000 0.991 77 R CA -0.481 55.682 56.100 0.106 0.000 1.010 77 R CB 0.752 31.102 30.300 0.084 0.000 1.141 77 R HN 0.510 nan 8.270 nan 0.000 0.494 78 F N 1.811 121.797 119.950 0.059 0.000 2.216 78 F HA -0.194 4.333 4.527 0.000 0.000 0.300 78 F C 1.315 177.143 175.800 0.047 0.000 1.085 78 F CA 2.166 60.205 58.000 0.065 0.000 1.326 78 F CB 0.084 39.120 39.000 0.060 0.000 1.027 78 F HN 0.692 nan 8.300 nan 0.000 0.497 79 D N -1.383 119.124 120.400 0.178 0.000 2.347 79 D HA -0.109 4.532 4.640 0.001 0.000 0.215 79 D C 0.309 176.610 176.300 0.002 0.000 0.976 79 D CA 0.287 54.340 54.000 0.089 0.000 0.884 79 D CB -0.800 40.066 40.800 0.109 0.000 0.915 79 D HN 0.223 nan 8.370 nan 0.000 0.526 80 D N -0.072 120.324 120.400 -0.006 0.000 2.520 80 D HA 0.152 4.792 4.640 0.001 0.000 0.243 80 D C 1.316 177.586 176.300 -0.049 0.000 1.160 80 D CA 0.363 54.354 54.000 -0.016 0.000 0.877 80 D CB 0.957 41.755 40.800 -0.003 0.000 1.150 80 D HN 0.232 nan 8.370 nan 0.000 0.494 81 A N 2.965 125.764 122.820 -0.035 0.000 1.978 81 A HA -0.190 4.131 4.320 0.001 0.000 0.220 81 A C 2.130 179.681 177.584 -0.056 0.000 1.170 81 A CA 1.120 53.128 52.037 -0.049 0.000 0.636 81 A CB -0.389 18.592 19.000 -0.031 0.000 0.810 81 A HN 0.521 nan 8.150 nan 0.000 0.448 82 V N -0.434 119.464 119.914 -0.027 0.000 2.261 82 V HA -0.260 3.860 4.120 0.001 0.000 0.246 82 V C 2.553 178.629 176.094 -0.031 0.000 1.047 82 V CA 2.089 64.388 62.300 -0.001 0.000 1.015 82 V CB -1.076 30.772 31.823 0.042 0.000 0.642 82 V HN 0.380 nan 8.190 nan 0.000 0.446 83 V N -0.355 119.537 119.914 -0.036 0.000 2.287 83 V HA -0.298 3.822 4.120 0.001 0.000 0.248 83 V C 2.654 178.634 176.094 -0.190 0.000 1.053 83 V CA 1.967 64.232 62.300 -0.058 0.000 1.027 83 V CB -0.805 30.965 31.823 -0.089 0.000 0.646 83 V HN 0.520 nan 8.190 nan 0.000 0.447 84 Q N 0.048 119.712 119.800 -0.227 0.000 2.096 84 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 84 Q C 2.532 178.396 176.000 -0.226 0.000 0.982 84 Q CA 2.172 57.826 55.803 -0.249 0.000 0.850 84 Q CB -0.661 27.965 28.738 -0.187 0.000 0.901 84 Q HN 0.685 nan 8.270 nan 0.000 0.422 85 S N 1.279 116.867 115.700 -0.187 0.000 2.355 85 S HA -0.112 4.358 4.470 0.001 0.000 0.222 85 S C 1.490 175.931 174.600 -0.266 0.000 1.031 85 S CA 1.188 59.275 58.200 -0.189 0.000 0.993 85 S CB -0.185 62.938 63.200 -0.127 0.000 0.859 85 S HN 0.335 nan 8.310 nan 0.000 0.453 86 D N 2.371 122.583 120.400 -0.314 0.000 2.097 86 D HA -0.114 4.527 4.640 0.001 0.000 0.195 86 D C 2.078 177.709 176.300 -1.114 0.000 0.989 86 D CA 1.295 54.934 54.000 -0.602 0.000 0.827 86 D CB -0.500 39.944 40.800 -0.594 0.000 0.966 86 D HN 0.531 nan 8.370 nan 0.000 0.456 87 M N -0.027 119.071 119.600 -0.836 0.000 2.260 87 M HA -0.105 4.375 4.480 0.001 0.000 0.261 87 M C 1.381 177.426 176.300 -0.424 0.000 1.066 87 M CA 1.524 56.536 55.300 -0.481 0.000 1.082 87 M CB -0.519 32.053 32.600 -0.048 0.000 1.388 87 M HN -0.202 nan 8.290 nan 0.000 0.419 88 K N -0.223 119.866 120.400 -0.519 0.000 2.574 88 K HA -0.039 4.281 4.320 0.001 0.000 0.193 88 K C 0.913 177.095 176.600 -0.696 0.000 1.035 88 K CA 0.560 56.521 56.287 -0.543 0.000 0.982 88 K CB -0.154 31.998 32.500 -0.581 0.000 0.795 88 K HN 0.636 nan 8.250 nan 0.000 0.491 89 H N -1.793 117.042 119.070 -0.392 0.000 3.046 89 H HA 0.074 4.631 4.556 0.001 0.000 0.262 89 H C 0.130 175.341 175.328 -0.195 0.000 1.044 89 H CA -0.159 55.712 56.048 -0.295 0.000 1.209 89 H CB 0.408 29.970 29.762 -0.333 0.000 1.507 89 H HN 0.073 nan 8.280 nan 0.000 0.507 90 W N 3.580 124.741 121.300 -0.232 0.000 2.316 90 W HA 0.222 4.883 4.660 0.002 0.000 0.321 90 W C -1.411 174.816 176.519 -0.486 0.000 1.203 90 W CA -2.306 54.691 57.345 -0.580 0.000 1.214 90 W CB 0.336 28.954 29.460 -1.403 0.000 1.169 90 W HN 0.020 nan 8.180 nan 0.000 0.561 91 P HA -0.017 nan 4.420 nan 0.000 0.245 91 P C -0.107 177.214 177.300 0.034 0.000 1.206 91 P CA 0.503 63.623 63.100 0.035 0.000 0.781 91 P CB 0.124 31.943 31.700 0.199 0.000 0.994 92 F N -1.416 118.559 119.950 0.042 0.000 2.440 92 F HA 0.653 5.181 4.527 0.002 0.000 0.328 92 F C 0.360 176.180 175.800 0.033 0.000 1.070 92 F CA -2.022 55.976 58.000 -0.004 0.000 1.011 92 F CB 0.169 39.098 39.000 -0.118 0.000 1.226 92 F HN -0.374 nan 8.300 nan 0.000 0.491 93 M N 2.516 122.268 119.600 0.253 0.000 2.235 93 M HA 0.420 4.900 4.480 0.001 0.000 0.351 93 M C -0.961 175.489 176.300 0.249 0.000 1.178 93 M CA -0.458 54.950 55.300 0.180 0.000 1.143 93 M CB 1.537 34.208 32.600 0.117 0.000 1.530 93 M HN 0.561 nan 8.290 nan 0.000 0.461 94 V N 4.634 124.690 119.914 0.237 0.000 2.531 94 V HA 0.611 4.731 4.120 0.001 0.000 0.301 94 V C -0.296 175.998 176.094 0.332 0.000 1.034 94 V CA -0.884 61.594 62.300 0.296 0.000 0.865 94 V CB 1.876 33.916 31.823 0.361 0.000 0.995 94 V HN 0.719 nan 8.190 nan 0.000 0.424 95 V N 1.453 121.506 119.914 0.232 0.000 2.960 95 V HA 0.729 4.850 4.120 0.001 0.000 0.315 95 V C -0.387 175.604 176.094 -0.173 0.000 1.087 95 V CA -0.883 61.447 62.300 0.049 0.000 0.982 95 V CB 2.182 33.974 31.823 -0.053 0.000 1.039 95 V HN 0.721 nan 8.190 nan 0.000 0.437 96 N N 1.898 120.165 118.700 -0.723 0.000 2.499 96 N HA 0.325 5.066 4.740 0.001 0.000 0.281 96 N C -1.184 174.126 175.510 -0.333 0.000 1.098 96 N CA -0.035 52.501 53.050 -0.857 0.000 0.979 96 N CB 1.405 39.103 38.487 -1.316 0.000 1.121 96 N HN 0.989 nan 8.380 nan 0.000 0.466 97 D N 2.595 122.904 120.400 -0.151 0.000 2.364 97 D HA 0.300 4.941 4.640 0.001 0.000 0.251 97 D C -0.643 175.667 176.300 0.016 0.000 1.282 97 D CA -0.230 53.733 54.000 -0.062 0.000 0.927 97 D CB 0.089 40.861 40.800 -0.046 0.000 1.267 97 D HN 0.696 nan 8.370 nan 0.000 0.531 98 A N 2.129 124.935 122.820 -0.023 0.000 2.846 98 A HA -0.027 4.293 4.320 0.001 0.000 0.287 98 A C 1.501 179.101 177.584 0.027 0.000 1.469 98 A CA 1.716 53.755 52.037 0.004 0.000 0.757 98 A CB -1.942 17.073 19.000 0.024 0.000 1.033 98 A HN 1.494 nan 8.150 nan 0.000 0.516 99 G N -2.040 106.773 108.800 0.021 0.000 2.299 99 G HA2 -0.259 3.702 3.960 0.001 0.000 0.237 99 G HA3 -0.259 3.702 3.960 0.001 0.000 0.237 99 G C 0.253 175.241 174.900 0.147 0.000 1.027 99 G CA 0.507 45.655 45.100 0.079 0.000 0.619 99 G HN 1.215 nan 8.290 nan 0.000 0.513 100 R N 1.942 122.531 120.500 0.149 0.000 2.357 100 R HA 0.404 4.745 4.340 0.001 0.000 0.296 100 R C -2.409 174.064 176.300 0.287 0.000 1.052 100 R CA -1.384 54.851 56.100 0.224 0.000 0.988 100 R CB 1.366 31.828 30.300 0.269 0.000 1.025 100 R HN 0.280 nan 8.270 nan 0.000 0.469 101 P HA 0.228 nan 4.420 nan 0.000 0.277 101 P C -1.019 176.441 177.300 0.266 0.000 1.240 101 P CA -0.332 63.013 63.100 0.408 0.000 0.798 101 P CB 1.262 33.189 31.700 0.379 0.000 0.979 102 K N 0.820 121.320 120.400 0.168 0.000 2.498 102 K HA 0.442 4.762 4.320 0.001 0.000 0.254 102 K C -1.070 175.559 176.600 0.047 0.000 0.933 102 K CA -1.062 55.234 56.287 0.015 0.000 0.806 102 K CB 2.477 34.850 32.500 -0.212 0.000 1.301 102 K HN 0.132 nan 8.250 nan 0.000 0.432 103 V N 2.392 122.318 119.914 0.020 0.000 2.432 103 V HA 0.191 4.312 4.120 0.001 0.000 0.275 103 V C -0.115 175.980 176.094 0.001 0.000 1.043 103 V CA -0.459 61.860 62.300 0.032 0.000 0.925 103 V CB 1.186 32.956 31.823 -0.088 0.000 0.985 103 V HN 0.683 nan 8.190 nan 0.000 0.466 104 Q N 3.832 123.648 119.800 0.027 0.000 2.333 104 Q HA 0.683 5.024 4.340 0.001 0.000 0.265 104 Q C -0.920 175.079 176.000 -0.001 0.000 0.989 104 Q CA -0.452 55.331 55.803 -0.032 0.000 0.842 104 Q CB 1.904 30.624 28.738 -0.029 0.000 1.262 104 Q HN 0.795 nan 8.270 nan 0.000 0.451 105 V N 0.185 120.060 119.914 -0.065 0.000 3.158 105 V HA 0.628 4.748 4.120 0.001 0.000 0.311 105 V C -1.079 174.992 176.094 -0.037 0.000 1.181 105 V CA -1.028 61.257 62.300 -0.026 0.000 1.054 105 V CB 2.008 33.792 31.823 -0.065 0.000 1.085 105 V HN 0.851 nan 8.190 nan 0.000 0.446 106 E N 0.860 121.090 120.200 0.050 0.000 2.114 106 E HA 0.385 4.735 4.350 0.001 0.000 0.266 106 E C -2.169 174.542 176.600 0.185 0.000 0.896 106 E CA -0.668 55.776 56.400 0.074 0.000 0.750 106 E CB 1.304 31.048 29.700 0.074 0.000 1.121 106 E HN 0.748 nan 8.360 nan 0.000 0.413 107 Y N 4.626 124.925 120.300 -0.003 0.000 2.334 107 Y HA 0.246 4.797 4.550 0.001 0.000 0.336 107 Y C -0.459 175.475 175.900 0.058 0.000 0.960 107 Y CA -1.346 56.800 58.100 0.077 0.000 1.164 107 Y CB 0.626 39.121 38.460 0.059 0.000 1.155 107 Y HN 0.626 nan 8.280 nan 0.000 0.478 108 K N 4.818 125.136 120.400 -0.137 0.000 3.150 108 K HA -0.228 4.093 4.320 0.001 0.000 0.267 108 K C 0.996 177.530 176.600 -0.110 0.000 1.028 108 K CA 0.811 56.959 56.287 -0.233 0.000 0.753 108 K CB -1.613 30.584 32.500 -0.505 0.000 1.288 108 K HN 1.280 nan 8.250 nan 0.000 0.473 109 G N -0.360 108.423 108.800 -0.029 0.000 2.322 109 G HA2 -0.372 3.589 3.960 0.001 0.000 0.264 109 G HA3 -0.372 3.589 3.960 0.001 0.000 0.264 109 G C 0.016 174.903 174.900 -0.022 0.000 0.992 109 G CA 0.803 45.893 45.100 -0.017 0.000 0.624 109 G HN 0.423 nan 8.290 nan 0.000 0.543 110 E N 1.489 121.666 120.200 -0.038 0.000 2.197 110 E HA 0.479 4.830 4.350 0.001 0.000 0.281 110 E C 0.074 176.657 176.600 -0.027 0.000 0.995 110 E CA -0.082 56.294 56.400 -0.039 0.000 0.808 110 E CB 0.799 30.466 29.700 -0.055 0.000 1.093 110 E HN 0.174 nan 8.360 nan 0.000 0.394 111 T N 4.466 118.994 114.554 -0.045 0.000 2.814 111 T HA 0.274 4.624 4.350 0.001 0.000 0.297 111 T C 0.028 174.653 174.700 -0.125 0.000 0.956 111 T CA 0.049 62.110 62.100 -0.066 0.000 1.123 111 T CB 0.502 69.333 68.868 -0.062 0.000 0.902 111 T HN 0.191 nan 8.240 nan 0.000 0.528 112 K N 1.614 121.901 120.400 -0.188 0.000 2.477 112 K HA 0.625 4.945 4.320 0.001 0.000 0.255 112 K C -0.680 175.622 176.600 -0.497 0.000 0.952 112 K CA -0.838 55.226 56.287 -0.371 0.000 0.826 112 K CB 2.058 34.303 32.500 -0.426 0.000 1.331 112 K HN 0.663 nan 8.250 nan 0.000 0.437 113 S N 0.983 116.289 115.700 -0.657 0.000 2.568 113 S HA 0.771 5.241 4.470 0.001 0.000 0.293 113 S C -1.047 173.055 174.600 -0.830 0.000 1.089 113 S CA -0.765 57.106 58.200 -0.548 0.000 0.945 113 S CB 0.729 63.713 63.200 -0.360 0.000 1.077 113 S HN 0.362 nan 8.310 nan 0.000 0.485 114 F N 0.286 120.078 119.950 -0.263 0.000 2.588 114 F HA 0.506 5.032 4.527 -0.001 0.000 0.310 114 F C -0.749 174.935 175.800 -0.193 0.000 1.082 114 F CA -1.019 56.849 58.000 -0.220 0.000 0.929 114 F CB 1.217 40.129 39.000 -0.148 0.000 1.254 114 F HN 0.562 nan 8.300 nan 0.000 0.455 115 Y N 3.668 124.055 120.300 0.145 0.000 2.346 115 Y HA 0.172 4.723 4.550 0.002 0.000 0.330 115 Y C -1.227 174.711 175.900 0.063 0.000 1.178 115 Y CA -1.899 56.247 58.100 0.077 0.000 1.331 115 Y CB 0.338 38.830 38.460 0.054 0.000 1.253 115 Y HN 0.324 nan 8.280 nan 0.000 0.529 116 P HA -0.275 nan 4.420 nan 0.000 0.217 116 P C 0.787 178.124 177.300 0.062 0.000 1.148 116 P CA 2.110 65.259 63.100 0.082 0.000 0.834 116 P CB 0.257 32.000 31.700 0.072 0.000 0.783 117 E N 0.811 121.066 120.200 0.092 0.000 2.204 117 E HA -0.183 4.168 4.350 0.001 0.000 0.194 117 E C 1.695 178.328 176.600 0.054 0.000 0.989 117 E CA 1.016 57.450 56.400 0.057 0.000 0.824 117 E CB -0.787 28.937 29.700 0.040 0.000 0.756 117 E HN 0.414 nan 8.360 nan 0.000 0.477 118 E N 0.988 121.247 120.200 0.098 0.000 2.107 118 E HA -0.071 4.280 4.350 0.001 0.000 0.191 118 E C 2.342 178.914 176.600 -0.047 0.000 0.982 118 E CA 1.051 57.493 56.400 0.071 0.000 0.809 118 E CB 0.065 29.884 29.700 0.198 0.000 0.756 118 E HN 0.086 nan 8.360 nan 0.000 0.459 119 V N 1.150 121.020 119.914 -0.073 0.000 2.295 119 V HA -0.238 3.882 4.120 0.001 0.000 0.246 119 V C 2.270 178.292 176.094 -0.119 0.000 1.049 119 V CA 1.849 64.054 62.300 -0.158 0.000 1.024 119 V CB -0.418 31.298 31.823 -0.178 0.000 0.648 119 V HN 0.186 nan 8.190 nan 0.000 0.447 120 S N 0.867 116.528 115.700 -0.065 0.000 2.382 120 S HA -0.191 4.280 4.470 0.001 0.000 0.228 120 S C 2.238 176.815 174.600 -0.038 0.000 1.027 120 S CA 1.629 59.805 58.200 -0.041 0.000 0.991 120 S CB -0.414 62.783 63.200 -0.003 0.000 0.823 120 S HN 0.828 nan 8.310 nan 0.000 0.469 121 S N 1.872 117.554 115.700 -0.031 0.000 2.400 121 S HA -0.091 4.379 4.470 0.001 0.000 0.232 121 S C 1.817 176.388 174.600 -0.048 0.000 1.025 121 S CA 1.088 59.273 58.200 -0.025 0.000 0.993 121 S CB -0.568 62.628 63.200 -0.008 0.000 0.808 121 S HN 0.424 nan 8.310 nan 0.000 0.478 122 M N 0.935 120.485 119.600 -0.083 0.000 2.099 122 M HA -0.038 4.443 4.480 0.001 0.000 0.262 122 M C 2.290 178.534 176.300 -0.093 0.000 1.067 122 M CA 1.383 56.615 55.300 -0.112 0.000 1.124 122 M CB -0.666 31.822 32.600 -0.188 0.000 1.353 122 M HN 0.243 nan 8.290 nan 0.000 0.410 123 V N 0.353 120.216 119.914 -0.084 0.000 2.343 123 V HA -0.236 3.885 4.120 0.001 0.000 0.247 123 V C 2.321 178.392 176.094 -0.037 0.000 1.051 123 V CA 1.271 63.535 62.300 -0.059 0.000 1.036 123 V CB -0.653 31.144 31.823 -0.044 0.000 0.654 123 V HN 0.340 nan 8.190 nan 0.000 0.451 124 L N 0.093 121.297 121.223 -0.031 0.000 2.083 124 L HA -0.142 4.198 4.340 0.001 0.000 0.209 124 L C 2.574 179.432 176.870 -0.020 0.000 1.083 124 L CA 2.159 56.987 54.840 -0.019 0.000 0.752 124 L CB -1.508 40.542 42.059 -0.013 0.000 0.899 124 L HN 0.352 nan 8.230 nan 0.000 0.433 125 T N -1.213 113.325 114.554 -0.028 0.000 2.746 125 T HA -0.212 4.139 4.350 0.001 0.000 0.267 125 T C 1.962 176.648 174.700 -0.024 0.000 1.039 125 T CA 1.445 63.530 62.100 -0.025 0.000 1.142 125 T CB -0.029 68.820 68.868 -0.032 0.000 0.866 125 T HN 0.067 nan 8.240 nan 0.000 0.444 126 K N 1.049 121.430 120.400 -0.033 0.000 2.032 126 K HA -0.019 4.302 4.320 0.001 0.000 0.209 126 K C 2.138 178.728 176.600 -0.017 0.000 1.048 126 K CA 1.331 57.601 56.287 -0.029 0.000 0.927 126 K CB -0.383 32.094 32.500 -0.038 0.000 0.712 126 K HN 0.122 nan 8.250 nan 0.000 0.441 127 M N 0.892 120.483 119.600 -0.016 0.000 2.117 127 M HA -0.122 4.358 4.480 0.001 0.000 0.262 127 M C 2.086 178.381 176.300 -0.008 0.000 1.065 127 M CA 1.641 56.934 55.300 -0.012 0.000 1.114 127 M CB -0.971 31.622 32.600 -0.011 0.000 1.361 127 M HN 0.202 nan 8.290 nan 0.000 0.408 128 K N 0.404 120.800 120.400 -0.007 0.000 2.032 128 K HA -0.183 4.138 4.320 0.001 0.000 0.209 128 K C 1.781 178.385 176.600 0.006 0.000 1.048 128 K CA 1.424 57.710 56.287 -0.001 0.000 0.927 128 K CB 0.074 32.572 32.500 -0.002 0.000 0.712 128 K HN 0.286 nan 8.250 nan 0.000 0.441 129 E N 0.769 120.971 120.200 0.003 0.000 2.085 129 E HA -0.217 4.133 4.350 0.001 0.000 0.194 129 E C 2.193 178.805 176.600 0.019 0.000 0.994 129 E CA 1.264 57.669 56.400 0.008 0.000 0.801 129 E CB -0.366 29.334 29.700 0.001 0.000 0.743 129 E HN 0.458 nan 8.360 nan 0.000 0.453 130 I N 1.505 122.083 120.570 0.014 0.000 2.163 130 I HA -0.276 3.895 4.170 0.001 0.000 0.243 130 I C 2.646 178.790 176.117 0.046 0.000 1.085 130 I CA 1.266 62.579 61.300 0.022 0.000 1.347 130 I CB -0.433 37.567 38.000 0.000 0.000 1.044 130 I HN 0.028 nan 8.210 nan 0.000 0.408 131 A N 0.463 123.301 122.820 0.030 0.000 1.877 131 A HA -0.222 4.099 4.320 0.001 0.000 0.216 131 A C 2.217 179.861 177.584 0.101 0.000 1.186 131 A CA 1.703 53.771 52.037 0.053 0.000 0.620 131 A CB -0.631 18.381 19.000 0.020 0.000 0.822 131 A HN 0.450 nan 8.150 nan 0.000 0.443 132 E N -0.237 119.999 120.200 0.059 0.000 2.110 132 E HA -0.131 4.220 4.350 0.001 0.000 0.193 132 E C 2.296 178.926 176.600 0.051 0.000 0.988 132 E CA 0.926 57.354 56.400 0.047 0.000 0.804 132 E CB -0.296 29.419 29.700 0.025 0.000 0.745 132 E HN 0.625 nan 8.360 nan 0.000 0.458 133 A N 0.805 123.661 122.820 0.061 0.000 1.902 133 A HA -0.212 4.109 4.320 0.001 0.000 0.217 133 A C 2.019 179.645 177.584 0.069 0.000 1.181 133 A CA 1.338 53.407 52.037 0.053 0.000 0.623 133 A CB -0.693 18.340 19.000 0.054 0.000 0.818 133 A HN 0.382 nan 8.150 nan 0.000 0.443 134 Y N 0.460 120.751 120.300 -0.014 0.000 2.109 134 Y HA -0.102 4.448 4.550 0.000 0.000 0.285 134 Y C 1.979 177.867 175.900 -0.019 0.000 1.131 134 Y CA 1.939 60.029 58.100 -0.017 0.000 1.121 134 Y CB -0.287 38.161 38.460 -0.020 0.000 0.987 134 Y HN 0.186 nan 8.280 nan 0.000 0.495 135 L N -0.436 120.838 121.223 0.085 0.000 2.201 135 L HA 0.003 4.344 4.340 0.001 0.000 0.212 135 L C 1.800 178.633 176.870 -0.062 0.000 1.105 135 L CA 1.027 55.861 54.840 -0.010 0.000 0.775 135 L CB -1.002 41.099 42.059 0.070 0.000 0.913 135 L HN 0.575 nan 8.230 nan 0.000 0.440 136 G N 0.773 109.551 108.800 -0.037 0.000 2.176 136 G HA2 -0.292 3.669 3.960 0.001 0.000 0.252 136 G HA3 -0.292 3.669 3.960 0.001 0.000 0.252 136 G C -0.085 174.803 174.900 -0.021 0.000 1.024 136 G CA 0.721 45.798 45.100 -0.038 0.000 0.755 136 G HN 0.369 nan 8.290 nan 0.000 0.507 137 K N -0.626 119.771 120.400 -0.006 0.000 2.579 137 K HA 0.675 4.996 4.320 0.001 0.000 0.284 137 K C 0.187 176.791 176.600 0.006 0.000 0.990 137 K CA -0.003 56.282 56.287 -0.002 0.000 0.880 137 K CB 0.402 32.899 32.500 -0.006 0.000 1.488 137 K HN 0.192 nan 8.250 nan 0.000 0.425 138 T N 0.751 115.308 114.554 0.004 0.000 2.870 138 T HA 0.354 4.704 4.350 0.001 0.000 0.300 138 T C -0.202 174.502 174.700 0.008 0.000 0.989 138 T CA -0.628 61.476 62.100 0.006 0.000 1.139 138 T CB 0.590 69.461 68.868 0.004 0.000 0.920 138 T HN 0.223 nan 8.240 nan 0.000 0.537 139 V N 3.768 123.688 119.914 0.009 0.000 2.398 139 V HA 0.362 4.483 4.120 0.001 0.000 0.286 139 V C 0.656 176.753 176.094 0.005 0.000 1.026 139 V CA -0.323 61.982 62.300 0.009 0.000 0.868 139 V CB 1.443 33.273 31.823 0.011 0.000 0.982 139 V HN 1.129 nan 8.190 nan 0.000 0.443 140 T N 2.411 116.967 114.554 0.003 0.000 3.221 140 T HA 0.143 4.494 4.350 0.001 0.000 0.250 140 T C 0.676 175.375 174.700 -0.000 0.000 0.988 140 T CA -0.166 61.936 62.100 0.002 0.000 1.163 140 T CB 0.179 69.048 68.868 0.002 0.000 1.098 140 T HN 0.538 nan 8.240 nan 0.000 0.422 141 N N 2.357 121.057 118.700 -0.001 0.000 2.513 141 N HA 0.586 5.326 4.740 0.001 0.000 0.268 141 N C -0.609 174.898 175.510 -0.005 0.000 1.180 141 N CA 0.080 53.128 53.050 -0.003 0.000 0.948 141 N CB 1.011 39.496 38.487 -0.004 0.000 1.083 141 N HN 0.519 nan 8.380 nan 0.000 0.455 142 A N 1.093 123.908 122.820 -0.008 0.000 2.594 142 A HA 0.605 4.926 4.320 0.001 0.000 0.295 142 A C -1.222 176.353 177.584 -0.016 0.000 1.071 142 A CA -0.641 51.390 52.037 -0.011 0.000 0.685 142 A CB 1.286 20.280 19.000 -0.009 0.000 1.285 142 A HN 0.314 nan 8.150 nan 0.000 0.405 143 V N 1.489 121.390 119.914 -0.020 0.000 2.409 143 V HA 0.551 4.672 4.120 0.001 0.000 0.291 143 V C -0.462 175.616 176.094 -0.028 0.000 1.020 143 V CA -0.453 61.831 62.300 -0.027 0.000 0.848 143 V CB 1.413 33.216 31.823 -0.034 0.000 0.990 143 V HN 0.724 nan 8.190 nan 0.000 0.430 144 V N 3.953 123.850 119.914 -0.029 0.000 2.581 144 V HA 0.631 4.751 4.120 0.001 0.000 0.303 144 V C 0.406 176.471 176.094 -0.049 0.000 1.041 144 V CA -0.506 61.776 62.300 -0.030 0.000 0.907 144 V CB 2.388 34.201 31.823 -0.017 0.000 0.994 144 V HN 0.984 nan 8.190 nan 0.000 0.442 145 T N 1.160 115.675 114.554 -0.064 0.000 2.943 145 T HA 0.830 5.181 4.350 0.001 0.000 0.284 145 T C -0.662 173.946 174.700 -0.153 0.000 1.015 145 T CA -0.729 61.309 62.100 -0.103 0.000 1.042 145 T CB 1.936 70.742 68.868 -0.103 0.000 1.055 145 T HN 0.465 nan 8.240 nan 0.000 0.500 146 V N 2.165 121.938 119.914 -0.235 0.000 3.120 146 V HA 0.503 4.623 4.120 0.001 0.000 0.303 146 V C -2.595 173.151 176.094 -0.581 0.000 1.238 146 V CA -2.309 59.726 62.300 -0.442 0.000 1.008 146 V CB 2.767 34.444 31.823 -0.244 0.000 1.064 146 V HN 0.812 nan 8.190 nan 0.000 0.434 147 P HA 0.161 nan 4.420 nan 0.000 0.270 147 P C 0.300 177.208 177.300 -0.653 0.000 1.223 147 P CA 0.370 62.945 63.100 -0.875 0.000 0.785 147 P CB 0.683 31.510 31.700 -1.455 0.000 0.923 148 A N 2.117 124.697 122.820 -0.400 0.000 1.972 148 A HA -0.204 4.117 4.320 0.001 0.000 0.219 148 A C 1.614 179.148 177.584 -0.083 0.000 1.169 148 A CA 1.687 53.620 52.037 -0.172 0.000 0.635 148 A CB -1.691 17.279 19.000 -0.049 0.000 0.810 148 A HN 0.757 nan 8.150 nan 0.000 0.446 149 Y N -3.723 116.606 120.300 0.049 0.000 2.529 149 Y HA 0.441 4.992 4.550 0.002 0.000 0.290 149 Y C 0.158 176.202 175.900 0.241 0.000 1.177 149 Y CA -1.675 56.494 58.100 0.115 0.000 1.305 149 Y CB -0.751 37.764 38.460 0.092 0.000 1.047 149 Y HN 0.065 nan 8.280 nan 0.000 0.522 150 F N 4.338 124.144 119.950 -0.240 0.000 2.578 150 F HA 0.084 4.611 4.527 0.000 0.000 0.381 150 F C 0.761 176.552 175.800 -0.014 0.000 1.069 150 F CA -1.125 56.816 58.000 -0.099 0.000 1.231 150 F CB -0.242 38.659 39.000 -0.165 0.000 1.086 150 F HN 0.325 nan 8.300 nan 0.000 0.564 151 N N 1.929 120.677 118.700 0.081 0.000 2.322 151 N HA 0.033 4.773 4.740 0.001 0.000 0.270 151 N C 0.656 176.175 175.510 0.015 0.000 1.286 151 N CA -0.230 52.844 53.050 0.041 0.000 0.948 151 N CB 0.258 38.753 38.487 0.012 0.000 1.164 151 N HN 0.491 nan 8.380 nan 0.000 0.551 152 D N -0.594 119.811 120.400 0.009 0.000 2.123 152 D HA -0.138 4.503 4.640 0.001 0.000 0.196 152 D C 1.495 177.785 176.300 -0.017 0.000 0.992 152 D CA 1.515 55.517 54.000 0.003 0.000 0.833 152 D CB -0.187 40.615 40.800 0.003 0.000 0.954 152 D HN 0.554 nan 8.370 nan 0.000 0.455 153 S N 1.127 116.804 115.700 -0.038 0.000 2.348 153 S HA -0.185 4.286 4.470 0.001 0.000 0.221 153 S C 2.039 176.587 174.600 -0.086 0.000 1.033 153 S CA 0.976 59.143 58.200 -0.056 0.000 1.010 153 S CB -0.286 62.879 63.200 -0.060 0.000 0.891 153 S HN 0.336 nan 8.310 nan 0.000 0.442 154 Q N 0.578 120.281 119.800 -0.162 0.000 2.124 154 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 154 Q C 2.423 178.383 176.000 -0.067 0.000 0.977 154 Q CA 1.060 56.687 55.803 -0.293 0.000 0.850 154 Q CB -0.161 28.073 28.738 -0.841 0.000 0.901 154 Q HN 0.436 nan 8.270 nan 0.000 0.429 155 R N 0.121 120.635 120.500 0.024 0.000 2.092 155 R HA -0.099 4.242 4.340 0.001 0.000 0.231 155 R C 2.383 178.709 176.300 0.042 0.000 1.119 155 R CA 0.905 57.059 56.100 0.091 0.000 0.970 155 R CB -0.059 30.285 30.300 0.074 0.000 0.864 155 R HN 0.276 nan 8.270 nan 0.000 0.440 156 Q N 0.321 120.126 119.800 0.008 0.000 2.020 156 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 156 Q C 2.215 178.212 176.000 -0.004 0.000 0.982 156 Q CA 1.909 57.710 55.803 -0.004 0.000 0.838 156 Q CB -0.233 28.494 28.738 -0.019 0.000 0.899 156 Q HN 0.337 nan 8.270 nan 0.000 0.423 157 A N 0.181 122.992 122.820 -0.015 0.000 1.917 157 A HA -0.196 4.125 4.320 0.001 0.000 0.219 157 A C 2.292 179.886 177.584 0.018 0.000 1.182 157 A CA 2.181 54.211 52.037 -0.012 0.000 0.633 157 A CB -0.899 18.084 19.000 -0.028 0.000 0.819 157 A HN 0.432 nan 8.150 nan 0.000 0.448 158 T N -0.540 114.042 114.554 0.047 0.000 2.746 158 T HA -0.132 4.219 4.350 0.001 0.000 0.267 158 T C 1.979 176.702 174.700 0.037 0.000 1.039 158 T CA 1.568 63.710 62.100 0.069 0.000 1.142 158 T CB -0.159 68.784 68.868 0.124 0.000 0.866 158 T HN 0.606 nan 8.240 nan 0.000 0.444 159 K N 0.808 121.225 120.400 0.027 0.000 2.026 159 K HA -0.169 4.151 4.320 0.001 0.000 0.208 159 K C 1.744 178.349 176.600 0.008 0.000 1.048 159 K CA 1.657 57.952 56.287 0.014 0.000 0.929 159 K CB -0.145 32.360 32.500 0.009 0.000 0.713 159 K HN 0.172 nan 8.250 nan 0.000 0.439 160 D N 0.556 120.959 120.400 0.005 0.000 2.117 160 D HA -0.137 4.503 4.640 0.001 0.000 0.197 160 D C 1.797 178.101 176.300 0.008 0.000 0.987 160 D CA 1.351 55.351 54.000 0.001 0.000 0.829 160 D CB -0.265 40.528 40.800 -0.010 0.000 0.961 160 D HN 0.355 nan 8.370 nan 0.000 0.460 161 A N 0.779 123.607 122.820 0.013 0.000 1.978 161 A HA -0.075 4.246 4.320 0.001 0.000 0.220 161 A C 2.343 179.932 177.584 0.009 0.000 1.170 161 A CA 2.170 54.216 52.037 0.015 0.000 0.636 161 A CB -1.010 18.002 19.000 0.019 0.000 0.810 161 A HN 0.319 nan 8.150 nan 0.000 0.448 162 G N -0.483 108.322 108.800 0.009 0.000 2.414 162 G HA2 -0.169 3.791 3.960 0.001 0.000 0.215 162 G HA3 -0.169 3.791 3.960 0.001 0.000 0.215 162 G C 1.802 176.704 174.900 0.004 0.000 1.188 162 G CA 2.080 47.183 45.100 0.004 0.000 0.783 162 G HN 0.687 nan 8.290 nan 0.000 0.537 163 T N 0.791 115.348 114.554 0.005 0.000 2.720 163 T HA -0.180 4.170 4.350 0.001 0.000 0.268 163 T C 2.511 177.216 174.700 0.009 0.000 1.037 163 T CA 1.537 63.640 62.100 0.005 0.000 1.144 163 T CB -0.510 68.361 68.868 0.004 0.000 0.864 163 T HN 0.580 nan 8.240 nan 0.000 0.444 164 I N -0.345 120.232 120.570 0.012 0.000 2.916 164 I HA 0.308 4.479 4.170 0.001 0.000 0.267 164 I C 2.340 178.465 176.117 0.014 0.000 1.263 164 I CA 0.965 62.276 61.300 0.018 0.000 1.471 164 I CB -0.585 37.433 38.000 0.030 0.000 1.089 164 I HN 0.278 nan 8.210 nan 0.000 0.468 165 A N 1.329 124.153 122.820 0.007 0.000 2.275 165 A HA 0.465 4.786 4.320 0.001 0.000 0.212 165 A C 1.789 179.375 177.584 0.003 0.000 1.201 165 A CA 0.474 52.511 52.037 0.001 0.000 0.843 165 A CB -0.698 18.300 19.000 -0.005 0.000 0.873 165 A HN 0.836 nan 8.150 nan 0.000 0.492 166 G N -1.441 107.362 108.800 0.005 0.000 2.147 166 G HA2 -0.155 3.806 3.960 0.001 0.000 0.244 166 G HA3 -0.155 3.806 3.960 0.001 0.000 0.244 166 G C -0.290 174.611 174.900 0.003 0.000 1.005 166 G CA 0.283 45.386 45.100 0.005 0.000 0.713 166 G HN 0.410 nan 8.290 nan 0.000 0.515 167 L N 0.690 121.914 121.223 0.002 0.000 2.307 167 L HA 0.594 4.935 4.340 0.001 0.000 0.284 167 L C 0.168 177.038 176.870 0.000 0.000 1.023 167 L CA -1.573 53.267 54.840 0.000 0.000 0.810 167 L CB 1.627 43.685 42.059 -0.001 0.000 1.231 167 L HN 0.252 nan 8.230 nan 0.000 0.423 168 N N 3.192 121.892 118.700 -0.001 0.000 2.482 168 N HA 0.136 4.877 4.740 0.001 0.000 0.242 168 N C -0.987 174.521 175.510 -0.003 0.000 1.100 168 N CA -0.335 52.714 53.050 -0.001 0.000 0.946 168 N CB 0.527 39.014 38.487 -0.001 0.000 1.227 168 N HN 0.293 nan 8.380 nan 0.000 0.508 169 V N 5.260 125.172 119.914 -0.003 0.000 2.390 169 V HA -0.020 4.100 4.120 0.001 0.000 0.260 169 V C 1.640 177.729 176.094 -0.008 0.000 1.043 169 V CA -0.305 61.991 62.300 -0.006 0.000 1.047 169 V CB -0.002 31.819 31.823 -0.003 0.000 1.066 169 V HN 0.626 nan 8.190 nan 0.000 0.481 170 L N 3.845 125.062 121.223 -0.010 0.000 2.083 170 L HA 0.050 4.391 4.340 0.001 0.000 0.209 170 L C 1.216 178.077 176.870 -0.014 0.000 1.083 170 L CA 1.611 56.444 54.840 -0.012 0.000 0.752 170 L CB -0.546 41.504 42.059 -0.016 0.000 0.899 170 L HN 0.786 nan 8.230 nan 0.000 0.433 171 R N -1.516 118.973 120.500 -0.018 0.000 2.664 171 R HA 0.349 4.689 4.340 0.001 0.000 0.260 171 R C -1.835 174.450 176.300 -0.025 0.000 1.062 171 R CA -0.512 55.576 56.100 -0.021 0.000 0.902 171 R CB 0.876 31.161 30.300 -0.026 0.000 1.258 171 R HN -0.193 nan 8.270 nan 0.000 0.465 172 I N 6.422 126.977 120.570 -0.024 0.000 2.328 172 I HA 0.357 4.528 4.170 0.001 0.000 0.287 172 I C 0.206 176.295 176.117 -0.048 0.000 1.012 172 I CA -0.510 60.773 61.300 -0.029 0.000 1.195 172 I CB 0.862 38.857 38.000 -0.008 0.000 1.350 172 I HN 0.565 nan 8.210 nan 0.000 0.464 173 I N 3.698 124.225 120.570 -0.072 0.000 2.693 173 I HA 0.576 4.746 4.170 0.001 0.000 0.303 173 I C -0.019 176.020 176.117 -0.130 0.000 1.025 173 I CA -0.899 60.340 61.300 -0.102 0.000 1.086 173 I CB 1.657 39.585 38.000 -0.120 0.000 1.268 173 I HN 0.259 nan 8.210 nan 0.000 0.440 174 N N 3.007 121.616 118.700 -0.150 0.000 2.479 174 N HA 0.035 4.775 4.740 0.001 0.000 0.257 174 N C 1.179 176.584 175.510 -0.176 0.000 1.232 174 N CA 0.326 53.271 53.050 -0.174 0.000 0.920 174 N CB 1.288 39.682 38.487 -0.156 0.000 1.105 174 N HN 0.846 nan 8.380 nan 0.000 0.444 175 S N 1.781 117.372 115.700 -0.181 0.000 2.368 175 S HA -0.067 4.404 4.470 0.001 0.000 0.224 175 S C -0.887 173.652 174.600 -0.102 0.000 1.029 175 S CA 0.654 58.772 58.200 -0.136 0.000 0.988 175 S CB -1.035 62.082 63.200 -0.139 0.000 0.838 175 S HN 0.507 nan 8.310 nan 0.000 0.462 176 P HA -0.084 nan 4.420 nan 0.000 0.215 176 P C 1.315 178.567 177.300 -0.080 0.000 1.153 176 P CA 1.517 64.586 63.100 -0.052 0.000 0.853 176 P CB -0.574 31.107 31.700 -0.033 0.000 0.788 177 T N 0.223 114.655 114.554 -0.203 0.000 2.788 177 T HA -0.090 4.261 4.350 0.001 0.000 0.268 177 T C 2.091 176.588 174.700 -0.339 0.000 1.044 177 T CA 1.718 63.531 62.100 -0.480 0.000 1.139 177 T CB -0.801 67.662 68.868 -0.675 0.000 0.867 177 T HN 0.110 nan 8.240 nan 0.000 0.454 178 A N 1.475 124.179 122.820 -0.194 0.000 1.902 178 A HA 0.178 4.498 4.320 0.001 0.000 0.217 178 A C 2.668 180.240 177.584 -0.019 0.000 1.181 178 A CA 1.770 53.748 52.037 -0.099 0.000 0.623 178 A CB -1.122 17.834 19.000 -0.074 0.000 0.818 178 A HN 0.503 nan 8.150 nan 0.000 0.443 179 A N -0.088 122.734 122.820 0.004 0.000 1.902 179 A HA 0.134 4.455 4.320 0.001 0.000 0.217 179 A C 2.509 180.183 177.584 0.151 0.000 1.181 179 A CA 2.183 54.266 52.037 0.077 0.000 0.623 179 A CB -1.030 18.022 19.000 0.086 0.000 0.818 179 A HN 1.048 nan 8.150 nan 0.000 0.443 180 A N 0.067 122.971 122.820 0.139 0.000 1.877 180 A HA -0.109 4.211 4.320 0.001 0.000 0.216 180 A C 2.097 179.826 177.584 0.242 0.000 1.186 180 A CA 1.581 53.761 52.037 0.238 0.000 0.620 180 A CB -0.678 18.559 19.000 0.396 0.000 0.822 180 A HN 0.498 nan 8.150 nan 0.000 0.443 181 I N -0.088 120.589 120.570 0.178 0.000 2.335 181 I HA -0.294 3.876 4.170 0.001 0.000 0.251 181 I C 2.867 179.054 176.117 0.117 0.000 1.129 181 I CA 0.924 62.319 61.300 0.159 0.000 1.402 181 I CB -0.287 37.761 38.000 0.080 0.000 1.069 181 I HN 0.372 nan 8.210 nan 0.000 0.424 182 A N 0.014 122.871 122.820 0.063 0.000 1.933 182 A HA -0.201 4.119 4.320 0.001 0.000 0.218 182 A C 1.812 179.213 177.584 -0.306 0.000 1.175 182 A CA 1.452 53.425 52.037 -0.107 0.000 0.628 182 A CB -0.755 18.058 19.000 -0.311 0.000 0.814 182 A HN 0.467 nan 8.150 nan 0.000 0.444 183 Y N -0.363 119.904 120.300 -0.055 0.000 2.470 183 Y HA 0.342 4.893 4.550 0.001 0.000 0.284 183 Y C 1.776 177.684 175.900 0.013 0.000 1.188 183 Y CA 0.030 58.102 58.100 -0.046 0.000 1.269 183 Y CB -0.257 38.178 38.460 -0.042 0.000 1.094 183 Y HN 0.433 nan 8.280 nan 0.000 0.518 184 G N 0.455 109.342 108.800 0.145 0.000 2.187 184 G HA2 -0.331 3.629 3.960 0.001 0.000 0.261 184 G HA3 -0.331 3.629 3.960 0.001 0.000 0.261 184 G C 0.926 175.897 174.900 0.118 0.000 1.000 184 G CA 0.669 45.843 45.100 0.124 0.000 0.718 184 G HN 0.501 nan 8.290 nan 0.000 0.519 185 L N 0.620 121.932 121.223 0.148 0.000 2.633 185 L HA 0.069 4.410 4.340 0.001 0.000 0.235 185 L C 2.168 179.061 176.870 0.038 0.000 1.163 185 L CA 1.190 56.089 54.840 0.098 0.000 0.859 185 L CB -0.243 41.887 42.059 0.118 0.000 0.973 185 L HN 0.492 nan 8.230 nan 0.000 0.451 186 D N -0.669 119.776 120.400 0.076 0.000 2.349 186 D HA -0.057 4.584 4.640 0.001 0.000 0.214 186 D C 0.561 176.846 176.300 -0.025 0.000 1.063 186 D CA -0.125 53.866 54.000 -0.014 0.000 0.847 186 D CB 0.112 41.023 40.800 0.186 0.000 0.933 186 D HN 0.152 nan 8.370 nan 0.000 0.513 187 K N 1.526 121.929 120.400 0.005 0.000 2.436 187 K HA 0.072 4.392 4.320 0.001 0.000 0.282 187 K C 0.070 176.654 176.600 -0.027 0.000 1.044 187 K CA 0.011 56.298 56.287 -0.000 0.000 1.028 187 K CB 0.788 33.297 32.500 0.015 0.000 0.919 187 K HN -0.003 nan 8.250 nan 0.000 0.474 188 K N 2.155 122.538 120.400 -0.028 0.000 2.395 188 K HA -0.029 4.292 4.320 0.001 0.000 0.283 188 K C 0.839 177.420 176.600 -0.032 0.000 1.068 188 K CA -0.107 56.157 56.287 -0.037 0.000 1.039 188 K CB 0.299 32.782 32.500 -0.028 0.000 0.924 188 K HN 0.400 nan 8.250 nan 0.000 0.468 189 V N 0.101 119.990 119.914 -0.043 0.000 3.319 189 V HA 0.285 4.406 4.120 0.001 0.000 0.317 189 V C 0.784 176.852 176.094 -0.043 0.000 1.411 189 V CA -0.040 62.235 62.300 -0.042 0.000 1.112 189 V CB -0.201 31.590 31.823 -0.053 0.000 1.031 189 V HN 0.908 nan 8.190 nan 0.000 0.448 190 G N 0.220 108.997 108.800 -0.039 0.000 2.350 190 G HA2 0.254 4.214 3.960 0.001 0.000 0.298 190 G HA3 0.254 4.214 3.960 0.001 0.000 0.298 190 G C 0.139 175.016 174.900 -0.039 0.000 1.037 190 G CA 0.465 45.545 45.100 -0.034 0.000 1.074 190 G HN 2.228 nan 8.290 nan 0.000 0.511 191 A N -0.997 121.795 122.820 -0.046 0.000 2.550 191 A HA 0.700 5.021 4.320 0.001 0.000 0.295 191 A C -0.375 177.182 177.584 -0.045 0.000 1.001 191 A CA 0.184 52.192 52.037 -0.048 0.000 0.660 191 A CB 0.544 19.501 19.000 -0.071 0.000 1.308 191 A HN 0.938 nan 8.150 nan 0.000 0.426 192 E N 0.389 120.577 120.200 -0.019 0.000 2.338 192 E HA 0.461 4.811 4.350 0.001 0.000 0.272 192 E C -0.034 176.601 176.600 0.058 0.000 1.029 192 E CA -0.286 56.120 56.400 0.010 0.000 0.872 192 E CB 0.599 30.320 29.700 0.034 0.000 1.015 192 E HN 0.562 nan 8.360 nan 0.000 0.417 193 R N 3.662 124.204 120.500 0.070 0.000 2.561 193 R HA 0.308 4.649 4.340 0.001 0.000 0.297 193 R C -1.293 175.106 176.300 0.166 0.000 0.969 193 R CA -0.687 55.539 56.100 0.211 0.000 0.879 193 R CB 0.891 31.235 30.300 0.072 0.000 1.178 193 R HN 0.431 nan 8.270 nan 0.000 0.445 194 N N 3.073 121.874 118.700 0.168 0.000 2.419 194 N HA 0.354 5.095 4.740 0.001 0.000 0.277 194 N C -1.236 174.250 175.510 -0.040 0.000 1.006 194 N CA -0.386 52.635 53.050 -0.049 0.000 0.923 194 N CB 2.172 40.525 38.487 -0.223 0.000 1.140 194 N HN 0.262 nan 8.380 nan 0.000 0.488 195 V N 2.004 121.918 119.914 -0.000 0.000 2.823 195 V HA 0.484 4.605 4.120 0.001 0.000 0.312 195 V C -0.235 175.859 176.094 0.001 0.000 1.072 195 V CA -0.958 61.342 62.300 -0.000 0.000 0.937 195 V CB 2.511 34.363 31.823 0.048 0.000 1.013 195 V HN 0.484 nan 8.190 nan 0.000 0.430 196 L N 4.815 126.017 121.223 -0.035 0.000 2.319 196 L HA 0.611 4.952 4.340 0.001 0.000 0.281 196 L C -0.993 175.894 176.870 0.028 0.000 1.005 196 L CA -0.383 54.456 54.840 -0.001 0.000 0.828 196 L CB 0.997 43.032 42.059 -0.040 0.000 1.227 196 L HN 0.471 nan 8.230 nan 0.000 0.415 197 I N 5.424 126.035 120.570 0.067 0.000 2.304 197 I HA 0.178 4.349 4.170 0.001 0.000 0.291 197 I C -0.589 175.618 176.117 0.150 0.000 1.018 197 I CA -0.088 61.265 61.300 0.089 0.000 1.260 197 I CB 0.896 38.931 38.000 0.059 0.000 1.390 197 I HN 0.546 nan 8.210 nan 0.000 0.475 198 F N 6.540 126.512 119.950 0.037 0.000 2.308 198 F HA 0.340 4.867 4.527 0.001 0.000 0.370 198 F C -0.096 175.793 175.800 0.148 0.000 1.100 198 F CA -0.521 57.546 58.000 0.111 0.000 1.108 198 F CB 0.537 39.612 39.000 0.125 0.000 1.293 198 F HN 0.370 nan 8.300 nan 0.000 0.478 199 D N 6.663 127.026 120.400 -0.063 0.000 2.472 199 D HA 0.201 4.842 4.640 0.001 0.000 0.234 199 D C -1.509 174.823 176.300 0.053 0.000 1.088 199 D CA -0.303 53.703 54.000 0.010 0.000 0.882 199 D CB 1.038 41.841 40.800 0.005 0.000 1.037 199 D HN 0.487 nan 8.370 nan 0.000 0.520 200 L N 4.551 125.810 121.223 0.061 0.000 2.313 200 L HA 0.663 5.003 4.340 0.001 0.000 0.273 200 L C 0.477 177.400 176.870 0.089 0.000 1.028 200 L CA -0.248 54.641 54.840 0.080 0.000 0.871 200 L CB 1.000 43.027 42.059 -0.053 0.000 1.242 200 L HN 0.360 nan 8.230 nan 0.000 0.434 201 G N 2.239 111.090 108.800 0.085 0.000 2.714 201 G HA2 0.387 4.348 3.960 0.001 0.000 0.197 201 G HA3 0.387 4.348 3.960 0.001 0.000 0.197 201 G C 0.747 175.685 174.900 0.063 0.000 1.449 201 G CA -0.013 45.134 45.100 0.078 0.000 1.065 201 G HN 0.652 nan 8.290 nan 0.000 0.575 202 G N -1.120 107.742 108.800 0.104 0.000 2.394 202 G HA2 0.289 4.249 3.960 0.001 0.000 0.215 202 G HA3 0.289 4.249 3.960 0.001 0.000 0.215 202 G C 1.158 176.090 174.900 0.054 0.000 1.165 202 G CA 1.537 46.709 45.100 0.119 0.000 0.784 202 G HN 1.203 nan 8.290 nan 0.000 0.535 203 G N -1.057 107.780 108.800 0.062 0.000 3.738 203 G HA2 0.378 4.339 3.960 0.001 0.000 0.241 203 G HA3 0.378 4.339 3.960 0.001 0.000 0.241 203 G C 0.254 175.165 174.900 0.018 0.000 1.068 203 G CA 0.827 45.949 45.100 0.037 0.000 0.899 203 G HN 0.673 nan 8.290 nan 0.000 0.519 204 T N -1.804 112.778 114.554 0.047 0.000 2.893 204 T HA 0.695 5.046 4.350 0.001 0.000 0.291 204 T C -1.625 173.160 174.700 0.141 0.000 1.028 204 T CA -0.954 61.184 62.100 0.065 0.000 0.995 204 T CB 2.713 71.626 68.868 0.075 0.000 1.051 204 T HN 0.097 nan 8.240 nan 0.000 0.470 205 F N 1.957 121.870 119.950 -0.061 0.000 2.460 205 F HA 0.593 5.120 4.527 0.001 0.000 0.341 205 F C -1.490 174.252 175.800 -0.095 0.000 1.130 205 F CA -1.650 56.286 58.000 -0.107 0.000 0.962 205 F CB 1.197 40.134 39.000 -0.105 0.000 1.171 205 F HN 0.603 nan 8.300 nan 0.000 0.436 206 D N 5.501 125.701 120.400 -0.334 0.000 2.629 206 D HA 0.446 5.086 4.640 0.001 0.000 0.250 206 D C -1.117 174.900 176.300 -0.473 0.000 1.126 206 D CA -0.144 53.631 54.000 -0.375 0.000 0.852 206 D CB 2.961 43.720 40.800 -0.068 0.000 1.335 206 D HN 0.224 nan 8.370 nan 0.000 0.518 207 V N 1.762 121.399 119.914 -0.463 0.000 2.409 207 V HA 0.487 4.608 4.120 0.001 0.000 0.291 207 V C -0.121 175.914 176.094 -0.098 0.000 1.020 207 V CA -0.390 61.753 62.300 -0.261 0.000 0.848 207 V CB 1.695 33.362 31.823 -0.259 0.000 0.990 207 V HN 0.467 nan 8.190 nan 0.000 0.430 208 S N 5.428 121.117 115.700 -0.019 0.000 2.538 208 S HA 0.688 5.158 4.470 0.001 0.000 0.288 208 S C -0.617 174.009 174.600 0.044 0.000 1.108 208 S CA -0.465 57.744 58.200 0.015 0.000 0.971 208 S CB 1.701 64.910 63.200 0.016 0.000 1.041 208 S HN 0.545 nan 8.310 nan 0.000 0.483 209 I N 3.650 124.251 120.570 0.051 0.000 2.330 209 I HA 0.388 4.559 4.170 0.001 0.000 0.289 209 I C -0.839 175.317 176.117 0.066 0.000 1.001 209 I CA -0.477 60.858 61.300 0.058 0.000 1.193 209 I CB 0.915 38.950 38.000 0.058 0.000 1.345 209 I HN 0.325 nan 8.210 nan 0.000 0.461 210 L N 5.612 126.884 121.223 0.082 0.000 2.331 210 L HA 0.588 4.929 4.340 0.001 0.000 0.275 210 L C -0.115 176.802 176.870 0.078 0.000 1.022 210 L CA -0.530 54.381 54.840 0.119 0.000 0.812 210 L CB 1.952 44.143 42.059 0.220 0.000 1.257 210 L HN 0.456 nan 8.230 nan 0.000 0.435 211 T N 3.283 117.877 114.554 0.066 0.000 2.786 211 T HA 0.626 4.977 4.350 0.001 0.000 0.283 211 T C -0.350 174.329 174.700 -0.035 0.000 0.992 211 T CA -0.246 61.866 62.100 0.021 0.000 0.954 211 T CB 0.991 69.874 68.868 0.024 0.000 0.934 211 T HN 0.267 nan 8.240 nan 0.000 0.440 212 I N 3.072 123.576 120.570 -0.110 0.000 2.389 212 I HA 0.528 4.699 4.170 0.001 0.000 0.288 212 I C -0.109 175.904 176.117 -0.172 0.000 0.999 212 I CA -0.705 60.427 61.300 -0.280 0.000 1.129 212 I CB 1.845 39.543 38.000 -0.504 0.000 1.288 212 I HN 0.518 nan 8.210 nan 0.000 0.444 213 E N 4.762 124.872 120.200 -0.151 0.000 2.263 213 E HA 0.264 4.615 4.350 0.001 0.000 0.268 213 E C -0.469 176.079 176.600 -0.087 0.000 0.884 213 E CA -0.365 55.981 56.400 -0.090 0.000 0.766 213 E CB 1.338 31.011 29.700 -0.046 0.000 1.196 213 E HN 0.631 nan 8.360 nan 0.000 0.416 214 D N 3.173 123.529 120.400 -0.073 0.000 3.039 214 D HA -0.230 4.411 4.640 0.001 0.000 0.222 214 D C 0.642 176.907 176.300 -0.059 0.000 1.179 214 D CA 2.251 56.219 54.000 -0.053 0.000 0.880 214 D CB -0.885 39.897 40.800 -0.031 0.000 1.115 214 D HN 0.954 nan 8.370 nan 0.000 0.416 215 G N -1.329 107.406 108.800 -0.109 0.000 2.144 215 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 215 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 215 G C 0.253 175.105 174.900 -0.080 0.000 0.988 215 G CA 0.038 45.076 45.100 -0.103 0.000 0.659 215 G HN 0.528 nan 8.290 nan 0.000 0.522 216 I N 0.920 121.424 120.570 -0.111 0.000 2.362 216 I HA 0.515 4.686 4.170 0.001 0.000 0.289 216 I C 0.005 176.083 176.117 -0.065 0.000 0.994 216 I CA -1.052 60.245 61.300 -0.005 0.000 1.158 216 I CB 0.981 38.991 38.000 0.017 0.000 1.315 216 I HN -0.062 nan 8.210 nan 0.000 0.451 217 F N 4.425 124.383 119.950 0.013 0.000 2.375 217 F HA 0.395 4.923 4.527 0.001 0.000 0.333 217 F C 0.592 176.401 175.800 0.015 0.000 1.104 217 F CA -0.336 57.673 58.000 0.015 0.000 1.149 217 F CB 0.809 39.816 39.000 0.012 0.000 1.190 217 F HN 0.402 nan 8.300 nan 0.000 0.533 218 E N 1.668 121.985 120.200 0.194 0.000 2.281 218 E HA 0.364 4.715 4.350 0.001 0.000 0.266 218 E C -1.831 174.838 176.600 0.115 0.000 0.893 218 E CA -0.535 55.936 56.400 0.119 0.000 0.798 218 E CB 1.802 31.544 29.700 0.069 0.000 1.245 218 E HN 0.402 nan 8.360 nan 0.000 0.410 219 V N 6.555 126.527 119.914 0.098 0.000 2.370 219 V HA 0.055 4.176 4.120 0.001 0.000 0.257 219 V C 1.356 177.488 176.094 0.063 0.000 1.064 219 V CA -0.180 62.168 62.300 0.080 0.000 0.975 219 V CB 0.678 32.539 31.823 0.063 0.000 1.067 219 V HN 0.628 nan 8.190 nan 0.000 0.485 220 K N 2.059 122.495 120.400 0.059 0.000 2.057 220 K HA 0.054 4.374 4.320 0.001 0.000 0.206 220 K C 0.894 177.520 176.600 0.044 0.000 1.050 220 K CA 0.803 57.118 56.287 0.048 0.000 0.935 220 K CB 0.246 32.772 32.500 0.043 0.000 0.715 220 K HN 0.633 nan 8.250 nan 0.000 0.439 221 S N -0.788 114.939 115.700 0.045 0.000 2.587 221 S HA 0.402 4.873 4.470 0.001 0.000 0.269 221 S C -1.574 173.047 174.600 0.035 0.000 1.154 221 S CA -0.564 57.659 58.200 0.039 0.000 0.824 221 S CB 1.714 64.937 63.200 0.037 0.000 1.118 221 S HN 0.269 nan 8.310 nan 0.000 0.462 222 T N -0.206 114.362 114.554 0.023 0.000 2.889 222 T HA 0.931 5.281 4.350 0.001 0.000 0.315 222 T C -0.557 174.125 174.700 -0.031 0.000 1.291 222 T CA -0.145 61.959 62.100 0.007 0.000 1.028 222 T CB 1.042 69.941 68.868 0.051 0.000 1.235 222 T HN 1.654 nan 8.240 nan 0.000 0.491 223 A N 0.069 122.835 122.820 -0.091 0.000 2.536 223 A HA 1.065 5.386 4.320 0.001 0.000 0.293 223 A C 0.083 177.507 177.584 -0.266 0.000 1.119 223 A CA -0.105 51.852 52.037 -0.134 0.000 0.654 223 A CB 0.873 19.816 19.000 -0.095 0.000 1.291 223 A HN 2.504 nan 8.150 nan 0.000 0.439 224 G N -0.798 107.836 108.800 -0.277 0.000 2.334 224 G HA2 0.488 4.448 3.960 0.001 0.000 0.249 224 G HA3 0.488 4.448 3.960 0.001 0.000 0.249 224 G C -2.257 172.564 174.900 -0.133 0.000 1.327 224 G CA 0.353 45.193 45.100 -0.434 0.000 0.979 224 G HN 1.401 nan 8.290 nan 0.000 0.471 225 D N -0.580 119.800 120.400 -0.033 0.000 2.764 225 D HA 0.495 5.135 4.640 0.001 0.000 0.227 225 D C 1.378 177.696 176.300 0.031 0.000 1.347 225 D CA 0.475 54.512 54.000 0.062 0.000 0.953 225 D CB 1.354 42.268 40.800 0.189 0.000 1.476 225 D HN 0.707 nan 8.370 nan 0.000 0.585 226 T N -0.084 114.445 114.554 -0.041 0.000 3.113 226 T HA -0.044 4.306 4.350 0.001 0.000 0.263 226 T C 0.714 175.206 174.700 -0.346 0.000 1.143 226 T CA 0.870 62.881 62.100 -0.149 0.000 1.090 226 T CB -0.152 68.610 68.868 -0.175 0.000 0.922 226 T HN 0.434 nan 8.240 nan 0.000 0.521 227 H N 0.323 119.411 119.070 0.030 0.000 2.591 227 H HA 0.456 5.012 4.556 0.001 0.000 0.241 227 H C -0.756 174.571 175.328 -0.002 0.000 1.292 227 H CA -0.478 55.574 56.048 0.008 0.000 1.022 227 H CB 0.411 30.154 29.762 -0.032 0.000 1.875 227 H HN 0.234 nan 8.280 nan 0.000 0.570 228 L N 0.871 122.131 121.223 0.062 0.000 2.528 228 L HA 0.628 4.968 4.340 0.001 0.000 0.267 228 L C -0.814 176.019 176.870 -0.060 0.000 0.961 228 L CA -0.136 54.709 54.840 0.008 0.000 0.866 228 L CB 1.594 43.696 42.059 0.072 0.000 1.248 228 L HN 0.512 nan 8.230 nan 0.000 0.404 229 G N 1.897 110.562 108.800 -0.225 0.000 2.619 229 G HA2 0.396 4.357 3.960 0.001 0.000 0.305 229 G HA3 0.396 4.357 3.960 0.001 0.000 0.305 229 G C 0.445 174.979 174.900 -0.611 0.000 1.330 229 G CA 0.054 44.994 45.100 -0.266 0.000 0.789 229 G HN 0.646 nan 8.290 nan 0.000 0.487 230 G N -0.540 108.041 108.800 -0.365 0.000 2.462 230 G HA2 -0.089 3.871 3.960 0.001 0.000 0.220 230 G HA3 -0.089 3.871 3.960 0.001 0.000 0.220 230 G C 1.212 175.990 174.900 -0.205 0.000 1.121 230 G CA 1.612 46.533 45.100 -0.297 0.000 0.758 230 G HN 0.659 nan 8.290 nan 0.000 0.559 231 E N 0.627 120.744 120.200 -0.138 0.000 2.077 231 E HA -0.109 4.241 4.350 0.001 0.000 0.193 231 E C 1.944 178.509 176.600 -0.057 0.000 0.989 231 E CA 1.059 57.436 56.400 -0.038 0.000 0.800 231 E CB -0.083 29.618 29.700 0.001 0.000 0.746 231 E HN 0.460 nan 8.360 nan 0.000 0.452 232 D N 0.200 120.486 120.400 -0.190 0.000 2.178 232 D HA -0.135 4.506 4.640 0.001 0.000 0.201 232 D C 1.693 178.016 176.300 0.038 0.000 0.980 232 D CA 0.886 54.817 54.000 -0.116 0.000 0.842 232 D CB -0.057 40.639 40.800 -0.173 0.000 0.948 232 D HN 0.164 nan 8.370 nan 0.000 0.472 233 F N 1.896 121.897 119.950 0.085 0.000 2.206 233 F HA -0.055 4.473 4.527 0.001 0.000 0.298 233 F C 2.156 178.056 175.800 0.168 0.000 1.090 233 F CA 0.322 58.379 58.000 0.095 0.000 1.323 233 F CB -0.912 38.241 39.000 0.256 0.000 1.028 233 F HN -0.164 nan 8.300 nan 0.000 0.492 234 D N 0.291 120.879 120.400 0.312 0.000 2.097 234 D HA -0.160 4.481 4.640 0.001 0.000 0.195 234 D C 1.896 178.320 176.300 0.207 0.000 0.989 234 D CA 1.146 55.300 54.000 0.257 0.000 0.827 234 D CB -0.575 40.330 40.800 0.175 0.000 0.966 234 D HN 0.178 nan 8.370 nan 0.000 0.456 235 N N 0.946 119.734 118.700 0.146 0.000 2.069 235 N HA -0.131 4.609 4.740 0.001 0.000 0.191 235 N C 1.775 177.356 175.510 0.118 0.000 1.031 235 N CA 0.700 53.819 53.050 0.114 0.000 0.852 235 N CB -0.215 38.314 38.487 0.070 0.000 1.018 235 N HN 0.152 nan 8.380 nan 0.000 0.423 236 R N 0.715 121.279 120.500 0.107 0.000 2.105 236 R HA -0.011 4.330 4.340 0.001 0.000 0.239 236 R C 2.191 178.548 176.300 0.095 0.000 1.135 236 R CA 0.931 57.067 56.100 0.060 0.000 0.967 236 R CB -0.581 29.711 30.300 -0.013 0.000 0.861 236 R HN 0.422 nan 8.270 nan 0.000 0.442 237 M N -0.214 119.491 119.600 0.176 0.000 2.156 237 M HA -0.113 4.367 4.480 0.001 0.000 0.264 237 M C 2.348 178.839 176.300 0.318 0.000 1.067 237 M CA 1.152 56.596 55.300 0.238 0.000 1.131 237 M CB -0.253 32.574 32.600 0.378 0.000 1.368 237 M HN -0.133 nan 8.290 nan 0.000 0.416 238 V N 1.207 121.294 119.914 0.288 0.000 2.255 238 V HA -0.312 3.809 4.120 0.001 0.000 0.247 238 V C 1.673 177.894 176.094 0.212 0.000 1.051 238 V CA 2.321 64.787 62.300 0.276 0.000 1.018 238 V CB -1.011 30.921 31.823 0.181 0.000 0.641 238 V HN 0.530 nan 8.190 nan 0.000 0.445 239 N N -0.784 118.001 118.700 0.141 0.000 2.149 239 N HA -0.244 4.496 4.740 0.001 0.000 0.188 239 N C 1.859 177.421 175.510 0.087 0.000 1.019 239 N CA 1.395 54.500 53.050 0.093 0.000 0.857 239 N CB -0.279 38.246 38.487 0.062 0.000 0.997 239 N HN 0.695 nan 8.380 nan 0.000 0.426 240 H N -0.006 119.057 119.070 -0.012 0.000 2.321 240 H HA -0.065 4.491 4.556 0.001 0.000 0.300 240 H C 1.389 176.681 175.328 -0.059 0.000 1.087 240 H CA 1.625 57.605 56.048 -0.114 0.000 1.319 240 H CB -0.248 29.343 29.762 -0.284 0.000 1.379 240 H HN 0.143 nan 8.280 nan 0.000 0.501 241 F N -0.074 119.876 119.950 0.000 0.000 2.325 241 F HA 0.023 4.551 4.527 0.001 0.000 0.299 241 F C 2.394 178.245 175.800 0.085 0.000 1.090 241 F CA 0.630 58.683 58.000 0.089 0.000 1.392 241 F CB -0.356 38.855 39.000 0.353 0.000 1.053 241 F HN 0.215 nan 8.300 nan 0.000 0.521 242 I N -0.411 120.268 120.570 0.183 0.000 2.226 242 I HA -0.309 3.862 4.170 0.001 0.000 0.245 242 I C 2.594 178.745 176.117 0.057 0.000 1.100 242 I CA 1.202 62.538 61.300 0.059 0.000 1.374 242 I CB -0.609 37.401 38.000 0.015 0.000 1.057 242 I HN 0.088 nan 8.210 nan 0.000 0.413 243 A N 0.164 122.999 122.820 0.024 0.000 1.902 243 A HA -0.270 4.051 4.320 0.001 0.000 0.217 243 A C 2.303 179.895 177.584 0.013 0.000 1.181 243 A CA 1.929 53.966 52.037 0.001 0.000 0.623 243 A CB -0.612 18.371 19.000 -0.028 0.000 0.818 243 A HN 0.507 nan 8.150 nan 0.000 0.443 244 E N -1.437 118.774 120.200 0.019 0.000 2.072 244 E HA -0.194 4.157 4.350 0.001 0.000 0.191 244 E C 1.778 178.469 176.600 0.152 0.000 0.985 244 E CA 1.176 57.635 56.400 0.098 0.000 0.801 244 E CB -0.259 29.568 29.700 0.211 0.000 0.750 244 E HN 0.578 nan 8.360 nan 0.000 0.452 245 F N 1.678 121.630 119.950 0.003 0.000 2.134 245 F HA -0.148 4.380 4.527 0.001 0.000 0.299 245 F C 2.362 178.124 175.800 -0.063 0.000 1.097 245 F CA 1.928 59.837 58.000 -0.151 0.000 1.264 245 F CB -0.051 38.652 39.000 -0.495 0.000 1.001 245 F HN -0.095 nan 8.300 nan 0.000 0.479 246 K N 0.107 120.587 120.400 0.132 0.000 2.097 246 K HA -0.168 4.153 4.320 0.001 0.000 0.206 246 K C 2.248 178.831 176.600 -0.030 0.000 1.049 246 K CA 1.371 57.695 56.287 0.062 0.000 0.933 246 K CB -0.099 32.429 32.500 0.047 0.000 0.717 246 K HN 0.194 nan 8.250 nan 0.000 0.442 247 R N 0.368 120.838 120.500 -0.050 0.000 2.066 247 R HA -0.081 4.259 4.340 0.001 0.000 0.232 247 R C 2.243 178.454 176.300 -0.148 0.000 1.131 247 R CA 1.787 57.844 56.100 -0.071 0.000 0.955 247 R CB -0.099 30.173 30.300 -0.046 0.000 0.851 247 R HN 0.166 nan 8.270 nan 0.000 0.432 248 K N -0.762 119.470 120.400 -0.281 0.000 2.116 248 K HA -0.075 4.246 4.320 0.001 0.000 0.203 248 K C 1.231 177.446 176.600 -0.642 0.000 1.052 248 K CA 1.233 57.218 56.287 -0.504 0.000 0.952 248 K CB 0.090 32.147 32.500 -0.739 0.000 0.729 248 K HN 0.421 nan 8.250 nan 0.000 0.446 249 H N -0.734 118.162 119.070 -0.290 0.000 2.986 249 H HA 0.221 4.778 4.556 0.001 0.000 0.267 249 H C -0.293 174.976 175.328 -0.098 0.000 1.072 249 H CA -0.367 55.520 56.048 -0.268 0.000 1.202 249 H CB 0.833 30.248 29.762 -0.579 0.000 1.535 249 H HN -0.107 nan 8.280 nan 0.000 0.522 250 K N -0.052 120.353 120.400 0.008 0.000 3.274 250 K HA -0.195 4.125 4.320 0.001 0.000 0.300 250 K C -0.750 175.904 176.600 0.091 0.000 1.230 250 K CA 0.572 56.883 56.287 0.040 0.000 0.884 250 K CB -1.369 31.151 32.500 0.033 0.000 1.242 250 K HN 0.125 nan 8.250 nan 0.000 0.467 251 K N 0.929 121.425 120.400 0.160 0.000 2.339 251 K HA 0.255 4.575 4.320 0.001 0.000 0.264 251 K C -1.173 175.459 176.600 0.053 0.000 0.986 251 K CA -0.645 55.745 56.287 0.172 0.000 0.866 251 K CB 1.523 34.243 32.500 0.366 0.000 1.103 251 K HN 0.147 nan 8.250 nan 0.000 0.441 252 D N 3.379 123.738 120.400 -0.068 0.000 2.365 252 D HA 0.069 4.710 4.640 0.001 0.000 0.237 252 D C 0.838 176.919 176.300 -0.367 0.000 1.190 252 D CA -0.314 53.603 54.000 -0.139 0.000 0.867 252 D CB 0.400 41.157 40.800 -0.071 0.000 1.050 252 D HN 0.610 nan 8.370 nan 0.000 0.491 253 I N 0.617 120.874 120.570 -0.522 0.000 3.735 253 I HA 0.053 4.224 4.170 0.001 0.000 0.310 253 I C 1.092 177.000 176.117 -0.348 0.000 1.270 253 I CA -0.228 60.621 61.300 -0.752 0.000 1.207 253 I CB 0.090 37.568 38.000 -0.870 0.000 1.013 253 I HN 0.110 nan 8.210 nan 0.000 0.452 254 S N 2.462 118.036 115.700 -0.210 0.000 2.387 254 S HA -0.224 4.247 4.470 0.001 0.000 0.230 254 S C 1.749 176.316 174.600 -0.056 0.000 1.035 254 S CA 2.244 60.384 58.200 -0.100 0.000 1.014 254 S CB -0.327 62.836 63.200 -0.061 0.000 0.836 254 S HN 0.761 nan 8.310 nan 0.000 0.466 255 E N 2.191 122.362 120.200 -0.049 0.000 2.152 255 E HA -0.046 4.305 4.350 0.001 0.000 0.192 255 E C 0.789 177.409 176.600 0.033 0.000 0.983 255 E CA 0.511 56.914 56.400 0.004 0.000 0.818 255 E CB -0.702 29.013 29.700 0.024 0.000 0.758 255 E HN 0.335 nan 8.360 nan 0.000 0.467 256 N N 1.434 120.161 118.700 0.046 0.000 2.498 256 N HA -0.011 4.730 4.740 0.001 0.000 0.277 256 N C -0.047 175.493 175.510 0.050 0.000 1.208 256 N CA 0.013 53.120 53.050 0.095 0.000 1.029 256 N CB 0.326 38.945 38.487 0.220 0.000 1.403 256 N HN -0.076 nan 8.380 nan 0.000 0.500 257 K N 1.854 122.285 120.400 0.052 0.000 2.218 257 K HA -0.159 4.161 4.320 0.001 0.000 0.205 257 K C 1.754 178.388 176.600 0.056 0.000 1.046 257 K CA 1.006 57.325 56.287 0.053 0.000 0.933 257 K CB -0.004 32.535 32.500 0.065 0.000 0.728 257 K HN 0.517 nan 8.250 nan 0.000 0.454 258 R N -0.159 120.375 120.500 0.057 0.000 2.055 258 R HA -0.009 4.331 4.340 0.001 0.000 0.226 258 R C 2.108 178.433 176.300 0.041 0.000 1.135 258 R CA 1.275 57.407 56.100 0.053 0.000 0.959 258 R CB -0.324 30.006 30.300 0.051 0.000 0.854 258 R HN 0.148 nan 8.270 nan 0.000 0.431 259 A N 0.676 123.518 122.820 0.036 0.000 1.917 259 A HA -0.150 4.171 4.320 0.001 0.000 0.219 259 A C 2.285 179.857 177.584 -0.020 0.000 1.182 259 A CA 1.921 53.959 52.037 0.002 0.000 0.633 259 A CB -0.762 18.233 19.000 -0.008 0.000 0.819 259 A HN 0.255 nan 8.150 nan 0.000 0.448 260 V N -0.133 119.772 119.914 -0.015 0.000 2.295 260 V HA -0.266 3.855 4.120 0.001 0.000 0.246 260 V C 2.629 178.745 176.094 0.037 0.000 1.049 260 V CA 2.246 64.547 62.300 0.001 0.000 1.024 260 V CB -0.804 31.023 31.823 0.007 0.000 0.648 260 V HN 0.527 nan 8.190 nan 0.000 0.447 261 R N -0.399 120.128 120.500 0.046 0.000 2.120 261 R HA -0.092 4.248 4.340 0.001 0.000 0.234 261 R C 2.516 178.845 176.300 0.049 0.000 1.123 261 R CA 1.141 57.275 56.100 0.056 0.000 0.975 261 R CB -0.282 30.058 30.300 0.068 0.000 0.866 261 R HN 0.495 nan 8.270 nan 0.000 0.446 262 R N 0.239 120.765 120.500 0.042 0.000 2.090 262 R HA -0.080 4.260 4.340 0.001 0.000 0.228 262 R C 2.242 178.570 176.300 0.046 0.000 1.110 262 R CA 0.774 56.898 56.100 0.039 0.000 0.973 262 R CB -0.360 29.962 30.300 0.037 0.000 0.869 262 R HN 0.116 nan 8.270 nan 0.000 0.440 263 L N 1.321 122.576 121.223 0.053 0.000 2.093 263 L HA -0.112 4.229 4.340 0.001 0.000 0.208 263 L C 2.463 179.391 176.870 0.097 0.000 1.085 263 L CA 1.630 56.516 54.840 0.078 0.000 0.755 263 L CB -0.402 41.710 42.059 0.088 0.000 0.904 263 L HN -0.017 nan 8.230 nan 0.000 0.435 264 R N -1.292 119.264 120.500 0.092 0.000 2.081 264 R HA -0.154 4.186 4.340 0.001 0.000 0.235 264 R C 2.003 178.351 176.300 0.081 0.000 1.131 264 R CA 1.962 58.123 56.100 0.102 0.000 0.960 264 R CB -0.371 29.980 30.300 0.085 0.000 0.856 264 R HN 0.395 nan 8.270 nan 0.000 0.436 265 T N 0.462 115.047 114.554 0.052 0.000 2.788 265 T HA -0.104 4.246 4.350 0.001 0.000 0.268 265 T C 1.737 176.456 174.700 0.033 0.000 1.044 265 T CA 1.307 63.426 62.100 0.031 0.000 1.139 265 T CB -0.196 68.680 68.868 0.014 0.000 0.867 265 T HN 0.439 nan 8.240 nan 0.000 0.454 266 A N 0.291 123.132 122.820 0.035 0.000 1.969 266 A HA -0.078 4.242 4.320 0.001 0.000 0.218 266 A C 2.653 180.257 177.584 0.033 0.000 1.169 266 A CA 1.199 53.244 52.037 0.014 0.000 0.635 266 A CB -1.150 17.846 19.000 -0.005 0.000 0.810 266 A HN 0.619 nan 8.150 nan 0.000 0.445 267 C N -0.998 118.355 119.300 0.088 0.000 2.466 267 C HA -0.041 4.420 4.460 0.001 0.000 0.278 267 C C 2.664 177.727 174.990 0.121 0.000 1.288 267 C CA 1.056 60.167 59.018 0.156 0.000 1.722 267 C CB -0.791 27.100 27.740 0.251 0.000 2.017 267 C HN 0.688 nan 8.230 nan 0.000 0.488 268 E N 1.114 121.375 120.200 0.103 0.000 2.118 268 E HA -0.209 4.142 4.350 0.001 0.000 0.195 268 E C 2.410 179.033 176.600 0.039 0.000 0.992 268 E CA 1.074 57.527 56.400 0.087 0.000 0.804 268 E CB -0.349 29.400 29.700 0.081 0.000 0.741 268 E HN 0.442 nan 8.360 nan 0.000 0.458 269 R N 0.264 120.777 120.500 0.022 0.000 2.073 269 R HA -0.007 4.334 4.340 0.001 0.000 0.229 269 R C 2.152 178.435 176.300 -0.028 0.000 1.120 269 R CA 1.229 57.324 56.100 -0.007 0.000 0.967 269 R CB -0.589 29.704 30.300 -0.011 0.000 0.862 269 R HN 0.168 nan 8.270 nan 0.000 0.436 270 A N 1.451 124.259 122.820 -0.019 0.000 1.902 270 A HA -0.189 4.132 4.320 0.001 0.000 0.217 270 A C 2.200 179.717 177.584 -0.112 0.000 1.181 270 A CA 1.710 53.724 52.037 -0.040 0.000 0.623 270 A CB -0.487 18.521 19.000 0.013 0.000 0.818 270 A HN 0.379 nan 8.150 nan 0.000 0.443 271 K N -0.238 120.087 120.400 -0.125 0.000 2.020 271 K HA -0.227 4.093 4.320 0.001 0.000 0.212 271 K C 2.262 178.713 176.600 -0.249 0.000 1.050 271 K CA 1.770 57.875 56.287 -0.304 0.000 0.929 271 K CB -0.245 32.199 32.500 -0.094 0.000 0.714 271 K HN 0.470 nan 8.250 nan 0.000 0.443 272 R N -0.249 120.181 120.500 -0.116 0.000 2.091 272 R HA -0.097 4.243 4.340 0.001 0.000 0.238 272 R C 2.379 178.621 176.300 -0.097 0.000 1.136 272 R CA 1.919 57.967 56.100 -0.087 0.000 0.959 272 R CB -0.574 29.691 30.300 -0.059 0.000 0.856 272 R HN 0.308 nan 8.270 nan 0.000 0.437 273 T N 1.559 116.055 114.554 -0.097 0.000 2.788 273 T HA -0.083 4.268 4.350 0.001 0.000 0.268 273 T C 1.588 176.230 174.700 -0.097 0.000 1.044 273 T CA 0.857 62.908 62.100 -0.082 0.000 1.139 273 T CB -0.106 68.721 68.868 -0.069 0.000 0.867 273 T HN -0.002 nan 8.240 nan 0.000 0.454 274 L N 1.351 122.480 121.223 -0.157 0.000 2.450 274 L HA 0.071 4.412 4.340 0.001 0.000 0.224 274 L C 2.385 179.180 176.870 -0.125 0.000 1.149 274 L CA 1.157 55.892 54.840 -0.174 0.000 0.816 274 L CB -0.991 40.847 42.059 -0.368 0.000 0.932 274 L HN 0.158 nan 8.230 nan 0.000 0.449 275 S N -1.586 114.047 115.700 -0.111 0.000 2.527 275 S HA -0.018 4.452 4.470 0.001 0.000 0.222 275 S C 1.806 176.381 174.600 -0.042 0.000 0.985 275 S CA 0.863 59.025 58.200 -0.063 0.000 0.921 275 S CB 0.084 63.252 63.200 -0.053 0.000 0.772 275 S HN 0.666 nan 8.310 nan 0.000 0.529 276 S N -0.952 114.722 115.700 -0.044 0.000 2.663 276 S HA 0.317 4.787 4.470 0.001 0.000 0.247 276 S C 0.571 175.155 174.600 -0.027 0.000 1.074 276 S CA -0.466 57.715 58.200 -0.031 0.000 0.955 276 S CB 0.410 63.592 63.200 -0.030 0.000 0.901 276 S HN 0.142 nan 8.310 nan 0.000 0.505 277 S N 1.887 117.567 115.700 -0.033 0.000 2.664 277 S HA 0.526 4.996 4.470 0.001 0.000 0.304 277 S C 0.863 175.450 174.600 -0.020 0.000 1.099 277 S CA -0.138 58.047 58.200 -0.025 0.000 1.003 277 S CB 1.659 64.843 63.200 -0.027 0.000 1.092 277 S HN 0.529 nan 8.310 nan 0.000 0.525 278 T N -1.427 113.122 114.554 -0.009 0.000 3.100 278 T HA 0.160 4.511 4.350 0.001 0.000 0.253 278 T C 0.245 174.951 174.700 0.008 0.000 1.118 278 T CA 0.092 62.194 62.100 0.003 0.000 1.058 278 T CB -0.468 68.405 68.868 0.008 0.000 0.953 278 T HN 0.739 nan 8.240 nan 0.000 0.515 279 Q N -0.501 119.298 119.800 -0.001 0.000 2.527 279 Q HA 0.706 5.047 4.340 0.001 0.000 0.280 279 Q C -2.087 173.909 176.000 -0.006 0.000 0.977 279 Q CA -1.480 54.327 55.803 0.008 0.000 0.837 279 Q CB 1.449 30.199 28.738 0.020 0.000 1.454 279 Q HN 0.175 nan 8.270 nan 0.000 0.387 280 A N 0.997 123.817 122.820 0.001 0.000 2.498 280 A HA 0.846 5.166 4.320 0.001 0.000 0.298 280 A C -0.820 176.758 177.584 -0.011 0.000 1.075 280 A CA -0.319 51.708 52.037 -0.016 0.000 0.714 280 A CB 2.056 21.037 19.000 -0.032 0.000 1.299 280 A HN 0.956 nan 8.150 nan 0.000 0.407 281 S N 1.109 116.781 115.700 -0.048 0.000 2.565 281 S HA 0.752 5.223 4.470 0.001 0.000 0.290 281 S C -0.408 174.112 174.600 -0.133 0.000 1.150 281 S CA -0.604 57.546 58.200 -0.083 0.000 1.058 281 S CB 0.948 64.086 63.200 -0.103 0.000 1.032 281 S HN 0.514 nan 8.310 nan 0.000 0.510 282 I N 2.206 122.653 120.570 -0.205 0.000 2.354 282 I HA 0.408 4.579 4.170 0.001 0.000 0.286 282 I C 0.166 176.115 176.117 -0.281 0.000 1.007 282 I CA -0.108 61.031 61.300 -0.268 0.000 1.167 282 I CB 0.897 38.605 38.000 -0.486 0.000 1.320 282 I HN 0.862 nan 8.210 nan 0.000 0.458 283 E N 8.100 128.148 120.200 -0.253 0.000 2.149 283 E HA 0.478 4.828 4.350 0.001 0.000 0.255 283 E C -1.280 175.269 176.600 -0.085 0.000 0.888 283 E CA -0.418 55.755 56.400 -0.379 0.000 0.742 283 E CB 1.260 30.608 29.700 -0.587 0.000 1.164 283 E HN 0.526 nan 8.360 nan 0.000 0.422 284 I N 3.542 124.222 120.570 0.184 0.000 2.410 284 I HA 0.229 4.399 4.170 0.001 0.000 0.286 284 I C -0.240 176.087 176.117 0.351 0.000 1.009 284 I CA -0.881 60.558 61.300 0.231 0.000 1.111 284 I CB 1.578 39.702 38.000 0.207 0.000 1.262 284 I HN 0.218 nan 8.210 nan 0.000 0.443 285 D N 4.820 125.381 120.400 0.268 0.000 2.351 285 D HA 0.120 4.760 4.640 0.001 0.000 0.251 285 D C 0.301 176.673 176.300 0.120 0.000 1.137 285 D CA 0.435 54.557 54.000 0.203 0.000 0.879 285 D CB 1.317 42.213 40.800 0.161 0.000 1.181 285 D HN 0.557 nan 8.370 nan 0.000 0.448 286 S N 1.125 116.874 115.700 0.082 0.000 3.484 286 S HA -0.218 4.253 4.470 0.001 0.000 0.384 286 S C 1.063 175.698 174.600 0.059 0.000 0.932 286 S CA -0.133 58.097 58.200 0.052 0.000 1.293 286 S CB -0.919 62.296 63.200 0.025 0.000 0.919 286 S HN 0.505 nan 8.310 nan 0.000 0.540 287 L N 0.666 121.940 121.223 0.084 0.000 2.005 287 L HA 0.273 4.613 4.340 0.001 0.000 0.207 287 L C 0.511 177.385 176.870 0.007 0.000 1.072 287 L CA 1.925 56.776 54.840 0.018 0.000 0.744 287 L CB -0.002 42.024 42.059 -0.055 0.000 0.895 287 L HN 0.665 nan 8.230 nan 0.000 0.433 288 Y N 0.040 120.238 120.300 -0.169 0.000 2.492 288 Y HA 0.401 4.951 4.550 0.001 0.000 0.346 288 Y C 0.497 176.379 175.900 -0.030 0.000 0.997 288 Y CA -1.221 56.793 58.100 -0.144 0.000 1.025 288 Y CB 1.128 39.426 38.460 -0.271 0.000 1.263 288 Y HN 0.379 nan 8.280 nan 0.000 0.454 289 E N 2.319 122.260 120.200 -0.431 0.000 3.213 289 E HA -0.273 4.077 4.350 0.001 0.000 0.374 289 E C 0.510 177.040 176.600 -0.116 0.000 1.500 289 E CA 1.558 57.789 56.400 -0.281 0.000 1.497 289 E CB -1.471 28.123 29.700 -0.176 0.000 1.692 289 E HN 0.962 nan 8.360 nan 0.000 0.494 290 G N 0.839 109.604 108.800 -0.059 0.000 3.735 290 G HA2 0.485 4.446 3.960 0.001 0.000 0.283 290 G HA3 0.485 4.446 3.960 0.001 0.000 0.283 290 G C 0.407 175.295 174.900 -0.019 0.000 1.007 290 G CA -0.208 44.872 45.100 -0.034 0.000 0.821 290 G HN 0.159 nan 8.290 nan 0.000 0.505 291 I N 2.099 122.671 120.570 0.005 0.000 2.396 291 I HA 0.159 4.329 4.170 0.001 0.000 0.289 291 I C -0.627 175.521 176.117 0.052 0.000 1.056 291 I CA -0.587 60.703 61.300 -0.016 0.000 1.365 291 I CB 1.020 38.976 38.000 -0.074 0.000 1.407 291 I HN -0.044 nan 8.210 nan 0.000 0.509 292 D N 6.565 126.947 120.400 -0.028 0.000 2.308 292 D HA 0.127 4.768 4.640 0.001 0.000 0.251 292 D C -0.547 175.843 176.300 0.150 0.000 1.127 292 D CA 0.001 53.983 54.000 -0.031 0.000 0.876 292 D CB 1.393 41.941 40.800 -0.420 0.000 1.176 292 D HN 0.184 nan 8.370 nan 0.000 0.446 293 F N 3.862 123.927 119.950 0.191 0.000 2.334 293 F HA 0.207 4.735 4.527 0.001 0.000 0.367 293 F C -1.198 174.875 175.800 0.455 0.000 1.115 293 F CA -1.002 57.192 58.000 0.323 0.000 1.116 293 F CB 0.040 39.248 39.000 0.347 0.000 1.230 293 F HN 0.133 nan 8.300 nan 0.000 0.484 294 Y N 4.011 124.281 120.300 -0.051 0.000 2.328 294 Y HA 0.546 5.097 4.550 0.001 0.000 0.333 294 Y C 0.551 176.271 175.900 -0.301 0.000 0.958 294 Y CA -0.983 57.017 58.100 -0.167 0.000 1.167 294 Y CB 1.516 39.954 38.460 -0.036 0.000 1.151 294 Y HN 0.591 nan 8.280 nan 0.000 0.470 295 T N 1.038 115.423 114.554 -0.282 0.000 2.630 295 T HA 0.798 5.148 4.350 0.001 0.000 0.300 295 T C -1.270 173.348 174.700 -0.137 0.000 1.261 295 T CA -0.171 61.787 62.100 -0.238 0.000 1.060 295 T CB 1.065 69.672 68.868 -0.435 0.000 1.670 295 T HN 0.619 nan 8.240 nan 0.000 0.473 296 S N -0.127 115.586 115.700 0.022 0.000 2.595 296 S HA 0.735 5.206 4.470 0.001 0.000 0.270 296 S C -1.962 172.795 174.600 0.261 0.000 1.145 296 S CA -0.862 57.393 58.200 0.092 0.000 0.825 296 S CB 0.730 63.954 63.200 0.040 0.000 1.107 296 S HN 0.868 nan 8.310 nan 0.000 0.461 297 I N 0.251 120.959 120.570 0.229 0.000 2.934 297 I HA 0.795 4.965 4.170 0.001 0.000 0.306 297 I C 0.106 176.290 176.117 0.110 0.000 1.110 297 I CA -0.787 60.639 61.300 0.210 0.000 1.019 297 I CB 1.899 40.054 38.000 0.258 0.000 1.227 297 I HN 0.911 nan 8.210 nan 0.000 0.434 298 T N -1.062 113.542 114.554 0.083 0.000 2.945 298 T HA 0.487 4.838 4.350 0.001 0.000 0.286 298 T C 0.778 175.531 174.700 0.088 0.000 1.025 298 T CA -0.744 61.393 62.100 0.062 0.000 1.039 298 T CB 1.969 70.864 68.868 0.045 0.000 1.068 298 T HN 0.810 nan 8.240 nan 0.000 0.497 299 R N 0.603 121.151 120.500 0.079 0.000 2.096 299 R HA -0.080 4.261 4.340 0.001 0.000 0.235 299 R C 2.387 178.780 176.300 0.154 0.000 1.127 299 R CA 1.562 57.742 56.100 0.132 0.000 0.968 299 R CB -0.964 29.386 30.300 0.082 0.000 0.861 299 R HN 0.832 nan 8.270 nan 0.000 0.440 300 A N 1.275 124.144 122.820 0.080 0.000 1.865 300 A HA -0.175 4.145 4.320 0.001 0.000 0.217 300 A C 2.195 179.790 177.584 0.019 0.000 1.191 300 A CA 1.389 53.453 52.037 0.045 0.000 0.623 300 A CB -0.529 18.484 19.000 0.022 0.000 0.826 300 A HN 0.296 nan 8.150 nan 0.000 0.444 301 R N -2.026 118.479 120.500 0.009 0.000 2.092 301 R HA -0.105 4.235 4.340 0.001 0.000 0.231 301 R C 2.020 178.272 176.300 -0.080 0.000 1.119 301 R CA 1.454 57.512 56.100 -0.069 0.000 0.970 301 R CB -0.650 29.584 30.300 -0.110 0.000 0.864 301 R HN 0.634 nan 8.270 nan 0.000 0.440 302 F N 2.419 122.305 119.950 -0.106 0.000 2.069 302 F HA -0.205 4.322 4.527 0.001 0.000 0.298 302 F C 1.952 177.698 175.800 -0.090 0.000 1.113 302 F CA 1.692 59.642 58.000 -0.084 0.000 1.214 302 F CB -0.226 38.775 39.000 0.001 0.000 0.978 302 F HN -0.009 nan 8.300 nan 0.000 0.474 303 E N -0.102 120.037 120.200 -0.102 0.000 2.085 303 E HA -0.288 4.062 4.350 0.001 0.000 0.194 303 E C 2.014 178.440 176.600 -0.291 0.000 0.994 303 E CA 1.629 57.950 56.400 -0.131 0.000 0.801 303 E CB -0.308 29.441 29.700 0.082 0.000 0.743 303 E HN 0.740 nan 8.360 nan 0.000 0.453 304 E N 1.053 121.124 120.200 -0.215 0.000 2.152 304 E HA -0.148 4.203 4.350 0.001 0.000 0.192 304 E C 1.930 178.352 176.600 -0.296 0.000 0.983 304 E CA 0.822 57.093 56.400 -0.214 0.000 0.818 304 E CB -0.401 29.215 29.700 -0.139 0.000 0.758 304 E HN 0.217 nan 8.360 nan 0.000 0.467 305 L N 0.199 121.204 121.223 -0.363 0.000 2.275 305 L HA -0.053 4.288 4.340 0.001 0.000 0.215 305 L C 0.894 177.493 176.870 -0.452 0.000 1.119 305 L CA 1.261 55.886 54.840 -0.358 0.000 0.790 305 L CB -0.319 41.534 42.059 -0.344 0.000 0.919 305 L HN 0.212 nan 8.230 nan 0.000 0.443 306 N N -1.174 117.080 118.700 -0.742 0.000 2.200 306 N HA 0.201 4.942 4.740 0.001 0.000 0.224 306 N C 1.524 176.402 175.510 -1.055 0.000 1.179 306 N CA 0.434 52.861 53.050 -1.039 0.000 0.877 306 N CB 0.569 37.928 38.487 -1.880 0.000 1.072 306 N HN 0.090 nan 8.380 nan 0.000 0.519 307 A N 1.891 124.346 122.820 -0.608 0.000 1.884 307 A HA -0.306 4.015 4.320 0.001 0.000 0.219 307 A C 1.915 179.373 177.584 -0.210 0.000 1.197 307 A CA 2.272 54.114 52.037 -0.325 0.000 0.637 307 A CB -0.586 18.302 19.000 -0.187 0.000 0.827 307 A HN 0.519 nan 8.150 nan 0.000 0.450 308 D N -0.390 119.895 120.400 -0.191 0.000 2.144 308 D HA -0.138 4.502 4.640 0.001 0.000 0.199 308 D C 1.751 178.006 176.300 -0.074 0.000 0.984 308 D CA 1.309 55.248 54.000 -0.101 0.000 0.834 308 D CB -0.609 40.141 40.800 -0.084 0.000 0.955 308 D HN 0.294 nan 8.370 nan 0.000 0.465 309 L N 0.010 121.152 121.223 -0.136 0.000 2.017 309 L HA -0.086 4.254 4.340 0.001 0.000 0.208 309 L C 2.555 179.484 176.870 0.099 0.000 1.073 309 L CA 1.124 55.956 54.840 -0.014 0.000 0.745 309 L CB -1.153 40.921 42.059 0.026 0.000 0.894 309 L HN -0.058 nan 8.230 nan 0.000 0.432 310 F N 0.035 119.897 119.950 -0.145 0.000 2.046 310 F HA -0.203 4.325 4.527 0.001 0.000 0.297 310 F C 2.785 178.534 175.800 -0.085 0.000 1.123 310 F CA 1.415 59.316 58.000 -0.166 0.000 1.199 310 F CB -1.231 37.627 39.000 -0.237 0.000 0.972 310 F HN 0.114 nan 8.300 nan 0.000 0.474 311 R N 0.414 120.993 120.500 0.132 0.000 2.096 311 R HA -0.153 4.188 4.340 0.001 0.000 0.240 311 R C 2.432 178.763 176.300 0.052 0.000 1.139 311 R CA 1.683 57.822 56.100 0.065 0.000 0.952 311 R CB -1.033 29.287 30.300 0.033 0.000 0.854 311 R HN 0.367 nan 8.270 nan 0.000 0.436 312 G N -0.782 108.049 108.800 0.052 0.000 2.501 312 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 312 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 312 G C 1.197 176.149 174.900 0.086 0.000 1.114 312 G CA 1.170 46.304 45.100 0.057 0.000 0.757 312 G HN 0.363 nan 8.290 nan 0.000 0.559 313 T N 1.244 115.841 114.554 0.072 0.000 2.803 313 T HA -0.080 4.271 4.350 0.001 0.000 0.269 313 T C 2.334 177.176 174.700 0.236 0.000 1.052 313 T CA 0.866 63.011 62.100 0.075 0.000 1.136 313 T CB -0.147 68.736 68.868 0.026 0.000 0.864 313 T HN 0.261 nan 8.240 nan 0.000 0.467 314 L N 0.553 121.818 121.223 0.070 0.000 2.156 314 L HA -0.061 4.279 4.340 0.001 0.000 0.208 314 L C 2.346 179.155 176.870 -0.101 0.000 1.095 314 L CA 0.940 55.706 54.840 -0.122 0.000 0.770 314 L CB -0.659 41.230 42.059 -0.283 0.000 0.914 314 L HN 0.136 nan 8.230 nan 0.000 0.439 315 D N 0.386 120.792 120.400 0.010 0.000 2.106 315 D HA -0.163 4.478 4.640 0.001 0.000 0.191 315 D C -0.482 175.844 176.300 0.044 0.000 0.997 315 D CA 1.522 55.539 54.000 0.029 0.000 0.834 315 D CB -1.474 39.358 40.800 0.053 0.000 0.956 315 D HN 0.240 nan 8.370 nan 0.000 0.448 316 P HA -0.074 nan 4.420 nan 0.000 0.220 316 P C 1.487 178.804 177.300 0.029 0.000 1.148 316 P CA 0.624 63.754 63.100 0.049 0.000 0.803 316 P CB 0.169 31.894 31.700 0.041 0.000 0.782 317 V N 0.211 120.161 119.914 0.059 0.000 2.358 317 V HA -0.236 3.884 4.120 0.001 0.000 0.246 317 V C 2.243 178.371 176.094 0.056 0.000 1.047 317 V CA 1.784 64.122 62.300 0.064 0.000 1.035 317 V CB -1.115 30.691 31.823 -0.028 0.000 0.658 317 V HN 0.199 nan 8.190 nan 0.000 0.452 318 E N 0.175 120.378 120.200 0.005 0.000 2.077 318 E HA -0.290 4.061 4.350 0.001 0.000 0.193 318 E C 2.215 178.863 176.600 0.080 0.000 0.989 318 E CA 1.434 57.893 56.400 0.099 0.000 0.800 318 E CB -0.161 29.597 29.700 0.096 0.000 0.746 318 E HN 0.419 nan 8.360 nan 0.000 0.452 319 K N 1.357 121.787 120.400 0.050 0.000 2.032 319 K HA -0.150 4.171 4.320 0.001 0.000 0.209 319 K C 1.963 178.588 176.600 0.042 0.000 1.048 319 K CA 1.538 57.847 56.287 0.038 0.000 0.927 319 K CB -0.469 32.043 32.500 0.020 0.000 0.712 319 K HN 0.097 nan 8.250 nan 0.000 0.441 320 A N 0.506 123.352 122.820 0.044 0.000 1.917 320 A HA -0.164 4.157 4.320 0.001 0.000 0.219 320 A C 2.034 179.662 177.584 0.073 0.000 1.182 320 A CA 1.651 53.718 52.037 0.050 0.000 0.633 320 A CB -0.748 18.284 19.000 0.054 0.000 0.819 320 A HN 0.294 nan 8.150 nan 0.000 0.448 321 L N 0.289 121.574 121.223 0.104 0.000 1.970 321 L HA -0.208 4.133 4.340 0.001 0.000 0.212 321 L C 2.788 179.701 176.870 0.071 0.000 1.071 321 L CA 2.564 57.470 54.840 0.109 0.000 0.751 321 L CB -1.133 41.011 42.059 0.142 0.000 0.889 321 L HN 0.693 nan 8.230 nan 0.000 0.432 322 R N -0.835 119.703 120.500 0.062 0.000 2.105 322 R HA -0.166 4.175 4.340 0.001 0.000 0.239 322 R C 1.707 178.029 176.300 0.036 0.000 1.135 322 R CA 1.811 57.938 56.100 0.044 0.000 0.967 322 R CB -0.758 29.565 30.300 0.040 0.000 0.861 322 R HN 0.279 nan 8.270 nan 0.000 0.442 323 D N 1.263 121.684 120.400 0.036 0.000 2.117 323 D HA -0.081 4.560 4.640 0.001 0.000 0.197 323 D C 1.864 178.183 176.300 0.032 0.000 0.987 323 D CA 1.835 55.853 54.000 0.030 0.000 0.829 323 D CB -0.259 40.557 40.800 0.027 0.000 0.961 323 D HN 0.476 nan 8.370 nan 0.000 0.460 324 A N 0.354 123.197 122.820 0.038 0.000 2.168 324 A HA -0.082 4.238 4.320 0.001 0.000 0.215 324 A C 0.599 178.202 177.584 0.032 0.000 1.152 324 A CA 0.508 52.567 52.037 0.037 0.000 0.716 324 A CB -0.092 18.934 19.000 0.043 0.000 0.794 324 A HN 0.023 nan 8.150 nan 0.000 0.465 325 K N -1.629 118.790 120.400 0.031 0.000 3.117 325 K HA -0.148 4.172 4.320 0.001 0.000 0.269 325 K C -0.632 175.983 176.600 0.025 0.000 1.098 325 K CA 0.741 57.044 56.287 0.026 0.000 0.785 325 K CB -2.436 30.077 32.500 0.022 0.000 1.242 325 K HN 0.559 nan 8.250 nan 0.000 0.491 326 L N -0.112 121.130 121.223 0.032 0.000 2.341 326 L HA 0.425 4.765 4.340 0.001 0.000 0.267 326 L C 0.398 177.290 176.870 0.035 0.000 1.009 326 L CA -1.084 53.773 54.840 0.029 0.000 0.819 326 L CB 1.883 43.959 42.059 0.030 0.000 1.323 326 L HN 0.016 nan 8.230 nan 0.000 0.425 327 D N 0.244 120.658 120.400 0.024 0.000 2.277 327 D HA 0.138 4.779 4.640 0.001 0.000 0.250 327 D C 0.841 177.161 176.300 0.035 0.000 1.032 327 D CA -0.420 53.588 54.000 0.014 0.000 0.947 327 D CB 1.541 42.339 40.800 -0.003 0.000 1.159 327 D HN 0.412 nan 8.370 nan 0.000 0.460 328 K N 0.347 120.741 120.400 -0.009 0.000 2.113 328 K HA -0.194 4.127 4.320 0.001 0.000 0.208 328 K C 1.612 178.280 176.600 0.115 0.000 1.047 328 K CA 1.814 58.099 56.287 -0.002 0.000 0.928 328 K CB -0.145 32.176 32.500 -0.298 0.000 0.716 328 K HN 0.480 nan 8.250 nan 0.000 0.446 329 S N -0.114 115.607 115.700 0.036 0.000 2.481 329 S HA -0.096 4.375 4.470 0.001 0.000 0.231 329 S C 1.585 176.206 174.600 0.034 0.000 0.996 329 S CA 0.563 58.791 58.200 0.045 0.000 0.942 329 S CB -0.023 63.187 63.200 0.016 0.000 0.768 329 S HN 0.399 nan 8.310 nan 0.000 0.520 330 Q N 0.687 120.491 119.800 0.007 0.000 2.472 330 Q HA 0.226 4.566 4.340 0.001 0.000 0.208 330 Q C 0.339 176.178 176.000 -0.268 0.000 0.958 330 Q CA 0.205 55.964 55.803 -0.074 0.000 0.932 330 Q CB -0.343 28.368 28.738 -0.045 0.000 1.007 330 Q HN 0.878 nan 8.270 nan 0.000 0.508 331 I N -2.343 118.138 120.570 -0.147 0.000 2.371 331 I HA 0.113 4.284 4.170 0.001 0.000 0.290 331 I C 0.446 176.419 176.117 -0.240 0.000 1.028 331 I CA -0.102 61.054 61.300 -0.240 0.000 1.345 331 I CB 0.981 38.933 38.000 -0.079 0.000 1.407 331 I HN -0.024 nan 8.210 nan 0.000 0.501 332 H N 3.058 122.111 119.070 -0.028 0.000 2.403 332 H HA 0.250 4.806 4.556 0.001 0.000 0.298 332 H C -0.287 174.995 175.328 -0.077 0.000 1.059 332 H CA 0.753 56.775 56.048 -0.043 0.000 1.363 332 H CB 0.237 29.979 29.762 -0.033 0.000 1.410 332 H HN 0.638 nan 8.280 nan 0.000 0.528 333 D N 0.259 120.652 120.400 -0.012 0.000 2.732 333 D HA 0.355 4.995 4.640 0.001 0.000 0.229 333 D C -0.720 175.482 176.300 -0.164 0.000 1.152 333 D CA -0.418 53.531 54.000 -0.085 0.000 0.854 333 D CB 3.082 43.847 40.800 -0.057 0.000 1.590 333 D HN 0.037 nan 8.370 nan 0.000 0.468 334 I N 1.490 121.927 120.570 -0.222 0.000 2.439 334 I HA 0.257 4.428 4.170 0.001 0.000 0.285 334 I C -0.154 175.835 176.117 -0.214 0.000 1.021 334 I CA -1.115 60.033 61.300 -0.253 0.000 1.091 334 I CB 2.125 39.895 38.000 -0.384 0.000 1.242 334 I HN 0.043 nan 8.210 nan 0.000 0.439 335 V N 6.725 126.553 119.914 -0.143 0.000 2.555 335 V HA 0.586 4.707 4.120 0.001 0.000 0.302 335 V C -0.650 175.447 176.094 0.005 0.000 1.038 335 V CA -0.556 61.651 62.300 -0.156 0.000 0.887 335 V CB 1.857 33.575 31.823 -0.176 0.000 0.991 335 V HN 0.589 nan 8.190 nan 0.000 0.434 336 L N 6.034 127.267 121.223 0.017 0.000 2.290 336 L HA 0.652 4.993 4.340 0.001 0.000 0.284 336 L C -0.463 176.500 176.870 0.155 0.000 1.078 336 L CA -0.406 54.514 54.840 0.133 0.000 0.815 336 L CB 1.517 43.628 42.059 0.087 0.000 1.162 336 L HN 0.569 nan 8.230 nan 0.000 0.435 337 V N 1.573 121.597 119.914 0.184 0.000 2.876 337 V HA 0.902 5.023 4.120 0.001 0.000 0.312 337 V C 0.169 176.337 176.094 0.124 0.000 1.085 337 V CA -0.558 61.821 62.300 0.131 0.000 0.945 337 V CB 1.765 33.649 31.823 0.100 0.000 1.017 337 V HN 0.978 nan 8.190 nan 0.000 0.428 338 G N 2.238 111.091 108.800 0.087 0.000 2.907 338 G HA2 0.207 4.167 3.960 0.001 0.000 0.686 338 G HA3 0.207 4.167 3.960 0.001 0.000 0.686 338 G C 0.661 175.602 174.900 0.069 0.000 1.115 338 G CA -0.082 45.064 45.100 0.077 0.000 0.760 338 G HN 1.451 nan 8.290 nan 0.000 0.620 339 G N 0.236 109.056 108.800 0.033 0.000 2.450 339 G HA2 0.001 3.961 3.960 0.001 0.000 0.220 339 G HA3 0.001 3.961 3.960 0.001 0.000 0.220 339 G C 2.007 176.943 174.900 0.059 0.000 1.130 339 G CA 1.996 47.099 45.100 0.005 0.000 0.760 339 G HN 1.363 nan 8.290 nan 0.000 0.557 340 S N 0.350 116.118 115.700 0.113 0.000 2.474 340 S HA -0.093 4.377 4.470 0.001 0.000 0.235 340 S C 2.502 177.199 174.600 0.161 0.000 0.997 340 S CA 1.514 59.832 58.200 0.197 0.000 0.949 340 S CB -0.279 63.098 63.200 0.295 0.000 0.766 340 S HN 0.711 nan 8.310 nan 0.000 0.517 341 T N 0.139 114.782 114.554 0.148 0.000 3.163 341 T HA 0.092 4.443 4.350 0.001 0.000 0.260 341 T C 1.311 176.046 174.700 0.060 0.000 1.156 341 T CA 0.273 62.461 62.100 0.147 0.000 1.072 341 T CB -0.248 68.752 68.868 0.219 0.000 0.937 341 T HN 0.315 nan 8.240 nan 0.000 0.528 342 R N 0.390 120.917 120.500 0.045 0.000 2.299 342 R HA 0.330 4.670 4.340 0.001 0.000 0.197 342 R C 0.299 176.594 176.300 -0.009 0.000 0.971 342 R CA 0.084 56.192 56.100 0.013 0.000 1.030 342 R CB -0.231 30.074 30.300 0.008 0.000 0.932 342 R HN 0.459 nan 8.270 nan 0.000 0.477 343 I N 2.507 123.067 120.570 -0.017 0.000 2.452 343 I HA 0.034 4.204 4.170 0.001 0.000 0.287 343 I C -1.514 174.537 176.117 -0.110 0.000 1.079 343 I CA -1.914 59.350 61.300 -0.060 0.000 1.387 343 I CB 1.150 39.074 38.000 -0.127 0.000 1.404 343 I HN -0.212 nan 8.210 nan 0.000 0.522 344 P HA -0.223 nan 4.420 nan 0.000 0.215 344 P C 1.505 178.740 177.300 -0.108 0.000 1.157 344 P CA 1.159 64.218 63.100 -0.068 0.000 0.874 344 P CB 0.196 31.878 31.700 -0.031 0.000 0.790 345 K N -0.366 119.945 120.400 -0.148 0.000 2.147 345 K HA -0.100 4.221 4.320 0.001 0.000 0.205 345 K C 1.868 178.302 176.600 -0.276 0.000 1.049 345 K CA 1.281 57.458 56.287 -0.183 0.000 0.936 345 K CB -1.055 31.349 32.500 -0.161 0.000 0.722 345 K HN 0.016 nan 8.250 nan 0.000 0.446 346 I N 0.860 121.194 120.570 -0.392 0.000 2.286 346 I HA -0.209 3.962 4.170 0.001 0.000 0.245 346 I C 2.081 178.074 176.117 -0.207 0.000 1.104 346 I CA 1.327 62.432 61.300 -0.324 0.000 1.397 346 I CB -0.925 36.908 38.000 -0.278 0.000 1.072 346 I HN 0.355 nan 8.210 nan 0.000 0.417 347 Q N 0.519 120.222 119.800 -0.161 0.000 2.079 347 Q HA -0.234 4.107 4.340 0.001 0.000 0.200 347 Q C 2.245 178.187 176.000 -0.097 0.000 0.974 347 Q CA 1.453 57.179 55.803 -0.128 0.000 0.840 347 Q CB -0.145 28.541 28.738 -0.087 0.000 0.898 347 Q HN 0.424 nan 8.270 nan 0.000 0.430 348 K N 0.683 121.034 120.400 -0.081 0.000 2.009 348 K HA -0.207 4.114 4.320 0.001 0.000 0.210 348 K C 2.049 178.631 176.600 -0.030 0.000 1.049 348 K CA 1.011 57.270 56.287 -0.046 0.000 0.929 348 K CB -0.107 32.370 32.500 -0.038 0.000 0.714 348 K HN 0.049 nan 8.250 nan 0.000 0.440 349 L N 1.619 122.812 121.223 -0.050 0.000 2.013 349 L HA -0.182 4.159 4.340 0.001 0.000 0.212 349 L C 2.216 179.093 176.870 0.012 0.000 1.073 349 L CA 1.526 56.353 54.840 -0.021 0.000 0.753 349 L CB -0.575 41.454 42.059 -0.050 0.000 0.890 349 L HN 0.318 nan 8.230 nan 0.000 0.432 350 L N -1.572 119.616 121.223 -0.057 0.000 2.109 350 L HA -0.238 4.103 4.340 0.001 0.000 0.207 350 L C 2.545 179.518 176.870 0.173 0.000 1.086 350 L CA 1.238 56.071 54.840 -0.012 0.000 0.760 350 L CB -0.115 41.771 42.059 -0.288 0.000 0.910 350 L HN 0.433 nan 8.230 nan 0.000 0.437 351 Q N -0.198 119.644 119.800 0.069 0.000 2.050 351 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 351 Q C 1.683 177.750 176.000 0.112 0.000 0.980 351 Q CA 2.053 57.909 55.803 0.088 0.000 0.840 351 Q CB 0.158 28.907 28.738 0.018 0.000 0.898 351 Q HN 0.427 nan 8.270 nan 0.000 0.424 352 D N -0.269 120.179 120.400 0.080 0.000 2.123 352 D HA -0.180 4.461 4.640 0.001 0.000 0.196 352 D C 1.422 177.762 176.300 0.066 0.000 0.992 352 D CA 0.884 54.919 54.000 0.059 0.000 0.833 352 D CB -0.313 40.516 40.800 0.047 0.000 0.954 352 D HN 0.245 nan 8.370 nan 0.000 0.455 353 F N -0.008 119.921 119.950 -0.036 0.000 2.134 353 F HA -0.095 4.432 4.527 0.001 0.000 0.299 353 F C 1.396 177.054 175.800 -0.237 0.000 1.097 353 F CA 1.046 58.965 58.000 -0.135 0.000 1.264 353 F CB -0.158 38.749 39.000 -0.155 0.000 1.001 353 F HN -0.165 nan 8.300 nan 0.000 0.479 354 F N 1.566 121.534 119.950 0.029 0.000 2.701 354 F HA 0.206 4.734 4.527 0.001 0.000 0.295 354 F C 0.411 176.165 175.800 -0.077 0.000 1.165 354 F CA -0.139 57.826 58.000 -0.058 0.000 1.399 354 F CB -1.459 37.563 39.000 0.037 0.000 0.996 354 F HN 0.001 nan 8.300 nan 0.000 0.513 355 N N 0.437 119.135 118.700 -0.003 0.000 2.705 355 N HA -0.227 4.513 4.740 0.001 0.000 0.255 355 N C 1.143 176.667 175.510 0.023 0.000 1.008 355 N CA 0.330 53.372 53.050 -0.013 0.000 0.742 355 N CB -1.198 37.258 38.487 -0.052 0.000 0.906 355 N HN 0.616 nan 8.380 nan 0.000 0.541 356 G N -0.752 108.071 108.800 0.039 0.000 2.179 356 G HA2 -0.422 3.538 3.960 0.001 0.000 0.260 356 G HA3 -0.422 3.538 3.960 0.001 0.000 0.260 356 G C 0.179 175.095 174.900 0.027 0.000 0.977 356 G CA 0.577 45.692 45.100 0.026 0.000 0.641 356 G HN 0.659 nan 8.290 nan 0.000 0.533 357 K N 1.172 121.604 120.400 0.052 0.000 2.527 357 K HA 0.273 4.594 4.320 0.001 0.000 0.278 357 K C 0.481 177.071 176.600 -0.017 0.000 0.981 357 K CA 0.276 56.576 56.287 0.022 0.000 1.009 357 K CB 0.176 32.696 32.500 0.034 0.000 0.895 357 K HN 0.418 nan 8.250 nan 0.000 0.493 358 E N 2.770 122.948 120.200 -0.037 0.000 2.360 358 E HA 0.095 4.446 4.350 0.001 0.000 0.269 358 E C -0.791 175.753 176.600 -0.094 0.000 1.022 358 E CA -0.334 56.034 56.400 -0.054 0.000 0.887 358 E CB 0.376 30.047 29.700 -0.048 0.000 0.990 358 E HN 0.215 nan 8.360 nan 0.000 0.426 359 L N 2.996 124.159 121.223 -0.099 0.000 2.325 359 L HA 0.243 4.584 4.340 0.001 0.000 0.279 359 L C 0.097 176.872 176.870 -0.159 0.000 1.054 359 L CA -0.334 54.423 54.840 -0.138 0.000 0.804 359 L CB 0.914 42.902 42.059 -0.118 0.000 1.200 359 L HN 0.486 nan 8.230 nan 0.000 0.436 360 N N 4.583 123.134 118.700 -0.248 0.000 2.408 360 N HA 0.213 4.954 4.740 0.001 0.000 0.257 360 N C 0.071 175.411 175.510 -0.284 0.000 1.064 360 N CA -0.056 52.755 53.050 -0.398 0.000 0.952 360 N CB 1.035 39.042 38.487 -0.800 0.000 1.093 360 N HN 0.461 nan 8.380 nan 0.000 0.490 361 K N 0.303 120.660 120.400 -0.071 0.000 3.017 361 K HA 0.055 4.376 4.320 0.001 0.000 0.178 361 K C 0.223 176.900 176.600 0.129 0.000 1.103 361 K CA -0.250 56.083 56.287 0.077 0.000 1.084 361 K CB -0.744 31.768 32.500 0.019 0.000 0.711 361 K HN 0.318 nan 8.250 nan 0.000 0.416 362 S N 0.050 115.872 115.700 0.203 0.000 2.436 362 S HA 0.163 4.633 4.470 0.001 0.000 0.228 362 S C 1.055 175.689 174.600 0.056 0.000 1.014 362 S CA 0.030 58.300 58.200 0.116 0.000 0.950 362 S CB -0.443 62.828 63.200 0.118 0.000 0.784 362 S HN 0.367 nan 8.310 nan 0.000 0.504 363 I N 3.108 123.703 120.570 0.042 0.000 2.342 363 I HA 0.188 4.358 4.170 0.001 0.000 0.291 363 I C -0.289 175.827 176.117 -0.001 0.000 1.010 363 I CA -0.724 60.508 61.300 -0.112 0.000 1.308 363 I CB 0.555 38.265 38.000 -0.483 0.000 1.400 363 I HN 0.055 nan 8.210 nan 0.000 0.488 364 N N 8.403 127.104 118.700 0.003 0.000 2.223 364 N HA -0.065 4.675 4.740 0.001 0.000 0.271 364 N C -1.676 173.851 175.510 0.029 0.000 1.315 364 N CA -0.523 52.538 53.050 0.017 0.000 0.835 364 N CB 0.581 39.072 38.487 0.007 0.000 1.066 364 N HN 0.361 nan 8.380 nan 0.000 0.486 365 P HA -0.145 nan 4.420 nan 0.000 0.218 365 P C 0.596 177.925 177.300 0.049 0.000 1.148 365 P CA 1.189 64.331 63.100 0.069 0.000 0.822 365 P CB 0.195 31.944 31.700 0.080 0.000 0.784 366 D N -0.841 119.572 120.400 0.021 0.000 2.363 366 D HA -0.100 4.540 4.640 0.001 0.000 0.220 366 D C 1.138 177.445 176.300 0.012 0.000 0.994 366 D CA 0.734 54.736 54.000 0.004 0.000 0.890 366 D CB -0.695 40.076 40.800 -0.049 0.000 0.906 366 D HN 0.284 nan 8.370 nan 0.000 0.530 367 E N -0.261 119.953 120.200 0.022 0.000 2.511 367 E HA 0.323 4.674 4.350 0.001 0.000 0.209 367 E C 1.797 178.436 176.600 0.065 0.000 0.986 367 E CA 0.208 56.632 56.400 0.040 0.000 0.974 367 E CB 0.570 30.297 29.700 0.045 0.000 1.030 367 E HN 0.233 nan 8.360 nan 0.000 0.490 368 A N 1.261 124.103 122.820 0.036 0.000 1.873 368 A HA -0.186 4.134 4.320 0.001 0.000 0.218 368 A C 2.406 180.018 177.584 0.046 0.000 1.193 368 A CA 1.508 53.550 52.037 0.009 0.000 0.629 368 A CB -0.780 18.248 19.000 0.047 0.000 0.826 368 A HN 0.120 nan 8.150 nan 0.000 0.447 369 V N -0.187 119.751 119.914 0.041 0.000 2.343 369 V HA -0.243 3.878 4.120 0.001 0.000 0.247 369 V C 3.032 179.147 176.094 0.034 0.000 1.051 369 V CA 1.986 64.300 62.300 0.023 0.000 1.036 369 V CB -1.395 30.427 31.823 -0.002 0.000 0.654 369 V HN 0.637 nan 8.190 nan 0.000 0.451 370 A N -0.891 121.956 122.820 0.045 0.000 1.902 370 A HA -0.260 4.061 4.320 0.001 0.000 0.217 370 A C 2.173 179.797 177.584 0.067 0.000 1.181 370 A CA 1.999 54.057 52.037 0.035 0.000 0.623 370 A CB -0.802 18.210 19.000 0.021 0.000 0.818 370 A HN 0.584 nan 8.150 nan 0.000 0.443 371 Y N 0.845 121.121 120.300 -0.040 0.000 2.081 371 Y HA -0.168 4.382 4.550 0.001 0.000 0.280 371 Y C 2.554 178.436 175.900 -0.029 0.000 1.163 371 Y CA 1.640 59.717 58.100 -0.039 0.000 1.135 371 Y CB -0.878 37.538 38.460 -0.073 0.000 0.970 371 Y HN 0.237 nan 8.280 nan 0.000 0.498 372 G N -0.727 108.218 108.800 0.242 0.000 2.418 372 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 372 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 372 G C 1.819 176.745 174.900 0.043 0.000 1.158 372 G CA 0.999 46.178 45.100 0.132 0.000 0.771 372 G HN 0.609 nan 8.290 nan 0.000 0.545 373 A N 1.052 123.882 122.820 0.016 0.000 1.930 373 A HA 0.329 4.650 4.320 0.001 0.000 0.217 373 A C 2.778 180.348 177.584 -0.023 0.000 1.175 373 A CA 2.048 54.074 52.037 -0.019 0.000 0.627 373 A CB -0.636 18.349 19.000 -0.025 0.000 0.815 373 A HN 0.728 nan 8.150 nan 0.000 0.443 374 A N -0.511 122.300 122.820 -0.015 0.000 1.930 374 A HA 0.026 4.347 4.320 0.001 0.000 0.217 374 A C 2.199 179.765 177.584 -0.030 0.000 1.175 374 A CA 1.732 53.757 52.037 -0.020 0.000 0.627 374 A CB -0.794 18.179 19.000 -0.044 0.000 0.815 374 A HN 0.367 nan 8.150 nan 0.000 0.443 375 V N -0.254 119.633 119.914 -0.046 0.000 2.358 375 V HA -0.254 3.867 4.120 0.001 0.000 0.246 375 V C 2.716 178.695 176.094 -0.191 0.000 1.047 375 V CA 2.265 64.464 62.300 -0.168 0.000 1.035 375 V CB -0.744 31.045 31.823 -0.057 0.000 0.658 375 V HN 0.689 nan 8.190 nan 0.000 0.452 376 Q N 0.678 120.420 119.800 -0.097 0.000 2.124 376 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 376 Q C 2.112 178.060 176.000 -0.086 0.000 0.977 376 Q CA 2.094 57.846 55.803 -0.085 0.000 0.850 376 Q CB -0.588 28.112 28.738 -0.064 0.000 0.901 376 Q HN 0.585 nan 8.270 nan 0.000 0.429 377 A N 0.352 123.129 122.820 -0.072 0.000 1.877 377 A HA -0.080 4.241 4.320 0.001 0.000 0.216 377 A C 2.308 179.851 177.584 -0.067 0.000 1.186 377 A CA 1.968 53.974 52.037 -0.053 0.000 0.620 377 A CB -1.290 17.690 19.000 -0.032 0.000 0.822 377 A HN 0.529 nan 8.150 nan 0.000 0.443 378 A N 0.780 123.534 122.820 -0.109 0.000 1.865 378 A HA -0.160 4.161 4.320 0.001 0.000 0.217 378 A C 2.195 179.686 177.584 -0.156 0.000 1.191 378 A CA 1.823 53.772 52.037 -0.147 0.000 0.623 378 A CB -0.940 17.832 19.000 -0.380 0.000 0.826 378 A HN 1.117 nan 8.150 nan 0.000 0.444 379 I N -2.967 117.488 120.570 -0.192 0.000 2.361 379 I HA -0.160 4.011 4.170 0.001 0.000 0.251 379 I C 1.890 177.963 176.117 -0.074 0.000 1.133 379 I CA 1.507 62.727 61.300 -0.133 0.000 1.413 379 I CB -0.254 37.673 38.000 -0.121 0.000 1.073 379 I HN 0.145 nan 8.210 nan 0.000 0.424 380 L N 1.251 122.436 121.223 -0.064 0.000 2.395 380 L HA 0.121 4.462 4.340 0.001 0.000 0.218 380 L C 1.489 178.341 176.870 -0.029 0.000 1.130 380 L CA 0.894 55.711 54.840 -0.039 0.000 0.826 380 L CB -0.572 41.465 42.059 -0.036 0.000 0.941 380 L HN 0.610 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.682 115.700 -0.031 0.000 2.498 381 S HA 0.000 4.471 4.470 0.001 0.000 0.327 381 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 381 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517