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 2qwm_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILSGD K 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 3.958 3.960 -0.003 0.000 0.244 4 G C 0.000 174.899 174.900 -0.002 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 5 P HA 0.547 nan 4.420 nan 0.000 0.271 5 P C -0.050 177.255 177.300 0.008 0.000 1.218 5 P CA -0.161 62.940 63.100 0.002 0.000 0.780 5 P CB 1.237 32.941 31.700 0.005 0.000 0.901 6 A N 2.031 124.856 122.820 0.008 0.000 2.309 6 A HA 0.568 4.886 4.320 -0.003 0.000 0.298 6 A C 0.132 177.724 177.584 0.013 0.000 1.165 6 A CA -0.460 51.581 52.037 0.006 0.000 0.821 6 A CB 0.269 19.267 19.000 -0.004 0.000 1.102 6 A HN 0.473 nan 8.150 nan 0.000 0.500 7 V N 0.138 120.058 119.914 0.010 0.000 2.994 7 V HA 0.973 5.092 4.120 -0.003 0.000 0.318 7 V C 0.318 176.414 176.094 0.002 0.000 1.085 7 V CA -0.238 62.069 62.300 0.012 0.000 0.998 7 V CB 1.566 33.399 31.823 0.016 0.000 1.063 7 V HN 1.256 nan 8.190 nan 0.000 0.447 8 G N 1.648 110.448 108.800 -0.000 0.000 2.416 8 G HA2 0.726 4.684 3.960 -0.003 0.000 0.324 8 G HA3 0.726 4.684 3.960 -0.003 0.000 0.324 8 G C -1.052 173.848 174.900 -0.001 0.000 1.194 8 G CA -0.701 44.397 45.100 -0.004 0.000 0.922 8 G HN 0.801 nan 8.290 nan 0.000 0.467 9 I N 1.942 122.510 120.570 -0.003 0.000 2.439 9 I HA 0.187 4.355 4.170 -0.003 0.000 0.285 9 I C -1.161 174.953 176.117 -0.004 0.000 1.021 9 I CA -0.828 60.472 61.300 0.001 0.000 1.091 9 I CB 2.363 40.364 38.000 0.001 0.000 1.242 9 I HN 0.367 nan 8.210 nan 0.000 0.439 10 D N 7.232 127.635 120.400 0.004 0.000 2.365 10 D HA 0.175 4.814 4.640 -0.003 0.000 0.237 10 D C -0.781 175.524 176.300 0.009 0.000 1.190 10 D CA -0.337 53.663 54.000 0.000 0.000 0.867 10 D CB 1.156 41.966 40.800 0.017 0.000 1.050 10 D HN 0.271 nan 8.370 nan 0.000 0.491 11 L N 5.019 126.238 121.223 -0.007 0.000 2.328 11 L HA 0.554 4.892 4.340 -0.003 0.000 0.280 11 L C 0.338 177.211 176.870 0.005 0.000 1.111 11 L CA -0.236 54.606 54.840 0.004 0.000 0.909 11 L CB 0.509 42.570 42.059 0.003 0.000 1.277 11 L HN 0.383 nan 8.230 nan 0.000 0.433 12 G N 1.947 110.767 108.800 0.034 0.000 2.477 12 G HA2 0.342 4.300 3.960 -0.003 0.000 0.304 12 G HA3 0.342 4.300 3.960 -0.003 0.000 0.304 12 G C 0.582 175.523 174.900 0.068 0.000 1.175 12 G CA 0.026 45.156 45.100 0.050 0.000 0.907 12 G HN 0.549 nan 8.290 nan 0.000 0.509 13 T N -0.087 114.517 114.554 0.083 0.000 2.720 13 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 13 T C 2.563 177.339 174.700 0.127 0.000 1.037 13 T CA 2.465 64.632 62.100 0.113 0.000 1.144 13 T CB -0.202 68.745 68.868 0.130 0.000 0.864 13 T HN 0.750 nan 8.240 nan 0.000 0.444 14 T N -2.470 112.174 114.554 0.149 0.000 2.999 14 T HA 0.262 4.610 4.350 -0.003 0.000 0.247 14 T C 0.032 174.719 174.700 -0.022 0.000 1.012 14 T CA -0.318 61.863 62.100 0.135 0.000 1.048 14 T CB 0.082 69.088 68.868 0.230 0.000 1.020 14 T HN 0.259 nan 8.240 nan 0.000 0.478 15 Y N 0.965 121.318 120.300 0.088 0.000 2.477 15 Y HA 0.717 5.265 4.550 -0.003 0.000 0.347 15 Y C -0.155 175.771 175.900 0.043 0.000 0.981 15 Y CA -0.974 57.164 58.100 0.064 0.000 1.033 15 Y CB 2.672 41.159 38.460 0.046 0.000 1.245 15 Y HN 0.053 nan 8.280 nan 0.000 0.455 16 S N 1.045 116.850 115.700 0.175 0.000 2.621 16 S HA 0.734 5.202 4.470 -0.003 0.000 0.302 16 S C -1.412 173.249 174.600 0.102 0.000 1.093 16 S CA -0.635 57.627 58.200 0.103 0.000 1.017 16 S CB 1.853 65.083 63.200 0.050 0.000 1.077 16 S HN 0.723 nan 8.310 nan 0.000 0.517 17 C N 2.033 121.370 119.300 0.062 0.000 2.891 17 C HA 0.766 5.224 4.460 -0.003 0.000 0.342 17 C C -1.066 173.937 174.990 0.023 0.000 1.126 17 C CA -0.328 58.716 59.018 0.045 0.000 1.322 17 C CB 0.513 28.282 27.740 0.048 0.000 1.763 17 C HN 0.730 nan 8.230 nan 0.000 0.491 18 V N 5.666 125.584 119.914 0.007 0.000 2.588 18 V HA 0.959 5.077 4.120 -0.003 0.000 0.304 18 V C 0.205 176.285 176.094 -0.023 0.000 1.042 18 V CA 0.810 63.108 62.300 -0.003 0.000 0.877 18 V CB 1.664 33.488 31.823 0.002 0.000 0.996 18 V HN 1.286 nan 8.190 nan 0.000 0.425 19 G N 3.651 112.436 108.800 -0.024 0.000 2.569 19 G HA2 0.702 4.660 3.960 -0.003 0.000 0.300 19 G HA3 0.702 4.660 3.960 -0.003 0.000 0.300 19 G C -1.720 173.159 174.900 -0.034 0.000 1.269 19 G CA -0.627 44.440 45.100 -0.055 0.000 0.959 19 G HN 1.126 nan 8.290 nan 0.000 0.478 20 V N 0.851 120.738 119.914 -0.045 0.000 2.733 20 V HA 0.651 4.769 4.120 -0.003 0.000 0.306 20 V C -1.580 174.507 176.094 -0.013 0.000 1.084 20 V CA -1.036 61.268 62.300 0.006 0.000 0.905 20 V CB 1.600 33.456 31.823 0.055 0.000 1.010 20 V HN 0.710 nan 8.190 nan 0.000 0.424 21 F N 6.981 126.860 119.950 -0.119 0.000 2.421 21 F HA 0.629 5.154 4.527 -0.003 0.000 0.358 21 F C 0.227 175.951 175.800 -0.128 0.000 1.115 21 F CA 0.166 58.084 58.000 -0.136 0.000 1.160 21 F CB 0.817 39.743 39.000 -0.123 0.000 1.123 21 F HN 0.632 nan 8.300 nan 0.000 0.508 22 Q N 4.185 123.694 119.800 -0.485 0.000 2.271 22 Q HA 0.331 4.669 4.340 -0.003 0.000 0.268 22 Q C -0.958 174.738 176.000 -0.507 0.000 1.021 22 Q CA -1.145 54.389 55.803 -0.449 0.000 0.802 22 Q CB 1.444 30.022 28.738 -0.267 0.000 1.282 22 Q HN 0.853 nan 8.270 nan 0.000 0.431 23 H N 1.426 120.367 119.070 -0.216 0.000 2.692 23 H HA -0.181 4.373 4.556 -0.003 0.000 0.316 23 H C 1.038 176.209 175.328 -0.261 0.000 1.176 23 H CA 1.243 57.196 56.048 -0.159 0.000 1.142 23 H CB -1.607 28.094 29.762 -0.102 0.000 1.475 23 H HN 1.307 nan 8.280 nan 0.000 0.423 24 G N -0.372 108.185 108.800 -0.405 0.000 2.179 24 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.260 24 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.260 24 G C 0.208 174.810 174.900 -0.497 0.000 0.977 24 G CA 0.609 45.532 45.100 -0.296 0.000 0.641 24 G HN 0.932 nan 8.290 nan 0.000 0.533 25 K N -1.102 118.806 120.400 -0.819 0.000 2.532 25 K HA 0.736 5.054 4.320 -0.003 0.000 0.265 25 K C -0.805 175.425 176.600 -0.617 0.000 0.948 25 K CA -1.080 54.894 56.287 -0.522 0.000 0.842 25 K CB 2.203 34.571 32.500 -0.220 0.000 1.392 25 K HN 0.210 nan 8.250 nan 0.000 0.436 26 V N 1.800 121.429 119.914 -0.475 0.000 2.461 26 V HA 0.188 4.306 4.120 -0.003 0.000 0.275 26 V C -0.358 175.536 176.094 -0.332 0.000 1.047 26 V CA -0.276 61.724 62.300 -0.499 0.000 0.955 26 V CB 0.951 32.154 31.823 -1.035 0.000 0.988 26 V HN 0.789 nan 8.190 nan 0.000 0.471 27 E N 4.639 124.703 120.200 -0.226 0.000 2.109 27 E HA 0.387 4.735 4.350 -0.003 0.000 0.278 27 E C -0.701 175.787 176.600 -0.187 0.000 0.954 27 E CA -0.511 55.782 56.400 -0.177 0.000 0.779 27 E CB 0.776 30.398 29.700 -0.130 0.000 1.093 27 E HN 0.416 nan 8.360 nan 0.000 0.401 28 I N 6.025 126.500 120.570 -0.158 0.000 2.352 28 I HA 0.187 4.355 4.170 -0.003 0.000 0.290 28 I C 0.344 176.350 176.117 -0.186 0.000 1.036 28 I CA -0.385 60.842 61.300 -0.122 0.000 1.336 28 I CB 0.408 38.381 38.000 -0.046 0.000 1.407 28 I HN 0.551 nan 8.210 nan 0.000 0.497 29 I N 5.768 126.225 120.570 -0.188 0.000 2.352 29 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 29 I C 0.859 176.880 176.117 -0.160 0.000 1.036 29 I CA -0.344 60.794 61.300 -0.270 0.000 1.336 29 I CB 1.113 38.989 38.000 -0.208 0.000 1.407 29 I HN 0.619 nan 8.210 nan 0.000 0.497 30 A N 5.917 128.633 122.820 -0.174 0.000 2.425 30 A HA 0.270 4.588 4.320 -0.003 0.000 0.249 30 A C 0.245 177.800 177.584 -0.047 0.000 1.084 30 A CA -0.503 51.482 52.037 -0.087 0.000 0.781 30 A CB 0.092 19.046 19.000 -0.078 0.000 1.019 30 A HN 0.854 nan 8.150 nan 0.000 0.490 31 N N 1.101 119.789 118.700 -0.019 0.000 2.374 31 N HA 0.118 4.856 4.740 -0.003 0.000 0.284 31 N C 0.032 175.544 175.510 0.003 0.000 1.280 31 N CA 0.166 53.215 53.050 -0.002 0.000 0.963 31 N CB -0.099 38.390 38.487 0.004 0.000 1.141 31 N HN 0.496 nan 8.380 nan 0.000 0.565 32 D N -1.123 119.281 120.400 0.006 0.000 2.203 32 D HA -0.179 4.459 4.640 -0.003 0.000 0.199 32 D C 1.044 177.346 176.300 0.004 0.000 0.997 32 D CA 1.547 55.551 54.000 0.007 0.000 0.863 32 D CB -0.126 40.676 40.800 0.003 0.000 0.928 32 D HN 0.559 nan 8.370 nan 0.000 0.458 33 Q N -0.925 118.876 119.800 0.001 0.000 2.319 33 Q HA 0.248 4.586 4.340 -0.003 0.000 0.202 33 Q C 1.151 177.149 176.000 -0.002 0.000 0.896 33 Q CA 0.568 56.371 55.803 -0.001 0.000 0.942 33 Q CB 1.240 29.977 28.738 -0.002 0.000 1.083 33 Q HN 0.370 nan 8.270 nan 0.000 0.510 34 G N 1.958 110.756 108.800 -0.004 0.000 2.141 34 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.242 34 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.242 34 G C -0.096 174.795 174.900 -0.015 0.000 0.982 34 G CA -0.251 44.843 45.100 -0.011 0.000 0.662 34 G HN 0.230 nan 8.290 nan 0.000 0.527 35 N N 0.066 118.762 118.700 -0.007 0.000 2.434 35 N HA 0.399 5.137 4.740 -0.003 0.000 0.272 35 N C 1.323 176.830 175.510 -0.006 0.000 1.040 35 N CA -0.350 52.699 53.050 -0.002 0.000 0.956 35 N CB 0.983 39.482 38.487 0.021 0.000 1.108 35 N HN 0.350 nan 8.380 nan 0.000 0.481 36 R N -0.253 120.237 120.500 -0.017 0.000 2.307 36 R HA 0.013 4.351 4.340 -0.003 0.000 0.199 36 R C 0.531 176.834 176.300 0.005 0.000 1.000 36 R CA 0.561 56.648 56.100 -0.022 0.000 1.023 36 R CB 0.068 30.348 30.300 -0.034 0.000 0.908 36 R HN 0.605 nan 8.270 nan 0.000 0.473 37 T N -3.004 111.570 114.554 0.032 0.000 2.907 37 T HA 0.481 4.829 4.350 -0.003 0.000 0.292 37 T C -0.302 174.522 174.700 0.206 0.000 1.043 37 T CA -0.764 61.402 62.100 0.110 0.000 1.003 37 T CB 2.684 71.596 68.868 0.073 0.000 1.084 37 T HN -0.240 nan 8.240 nan 0.000 0.483 38 T N 3.569 118.267 114.554 0.240 0.000 2.879 38 T HA 0.552 4.900 4.350 -0.003 0.000 0.290 38 T C -2.868 171.845 174.700 0.021 0.000 0.993 38 T CA -1.151 61.029 62.100 0.134 0.000 0.975 38 T CB 1.582 70.479 68.868 0.049 0.000 0.981 38 T HN 0.455 nan 8.240 nan 0.000 0.439 39 P HA 0.105 nan 4.420 nan 0.000 0.264 39 P C -0.208 177.012 177.300 -0.133 0.000 1.183 39 P CA -0.098 62.681 63.100 -0.534 0.000 0.763 39 P CB 0.286 31.676 31.700 -0.516 0.000 0.807 40 S N 2.432 118.097 115.700 -0.058 0.000 4.069 40 S HA 0.164 4.632 4.470 -0.003 0.000 0.192 40 S C -0.376 174.255 174.600 0.052 0.000 1.441 40 S CA 0.149 58.356 58.200 0.012 0.000 0.994 40 S CB -1.264 61.938 63.200 0.003 0.000 1.456 40 S HN 0.317 nan 8.310 nan 0.000 0.458 41 Y N 0.119 120.341 120.300 -0.131 0.000 2.446 41 Y HA 0.595 5.143 4.550 -0.003 0.000 0.345 41 Y C -0.058 175.738 175.900 -0.174 0.000 0.984 41 Y CA -1.062 56.975 58.100 -0.105 0.000 1.058 41 Y CB 1.586 39.981 38.460 -0.108 0.000 1.220 41 Y HN 0.031 nan 8.280 nan 0.000 0.455 42 V N 2.539 122.375 119.914 -0.130 0.000 2.638 42 V HA 0.866 4.984 4.120 -0.003 0.000 0.306 42 V C -0.802 175.048 176.094 -0.406 0.000 1.052 42 V CA -0.956 61.143 62.300 -0.335 0.000 0.885 42 V CB 1.652 33.192 31.823 -0.470 0.000 0.999 42 V HN 0.843 nan 8.190 nan 0.000 0.424 43 A N 4.262 126.778 122.820 -0.507 0.000 2.371 43 A HA 0.952 5.270 4.320 -0.003 0.000 0.311 43 A C -1.320 175.892 177.584 -0.621 0.000 1.068 43 A CA -0.386 51.429 52.037 -0.370 0.000 0.744 43 A CB 1.044 19.977 19.000 -0.112 0.000 1.239 43 A HN 0.623 nan 8.150 nan 0.000 0.435 44 F N 1.354 121.245 119.950 -0.097 0.000 2.458 44 F HA 0.640 5.165 4.527 -0.003 0.000 0.336 44 F C 1.045 176.912 175.800 0.111 0.000 1.114 44 F CA -0.082 57.878 58.000 -0.067 0.000 0.987 44 F CB 2.553 41.474 39.000 -0.132 0.000 1.130 44 F HN 0.723 nan 8.300 nan 0.000 0.458 45 T N -2.614 112.151 114.554 0.353 0.000 2.724 45 T HA 0.295 4.643 4.350 -0.003 0.000 0.274 45 T C 0.523 175.371 174.700 0.247 0.000 0.984 45 T CA -0.705 61.540 62.100 0.241 0.000 1.024 45 T CB 1.321 70.274 68.868 0.141 0.000 1.320 45 T HN 0.363 nan 8.240 nan 0.000 0.555 46 D N 0.708 121.192 120.400 0.141 0.000 2.263 46 D HA 0.006 4.644 4.640 -0.003 0.000 0.208 46 D C 1.870 178.200 176.300 0.050 0.000 0.971 46 D CA 2.094 56.143 54.000 0.083 0.000 0.867 46 D CB -0.091 40.743 40.800 0.055 0.000 0.929 46 D HN 0.829 nan 8.370 nan 0.000 0.492 47 T N -3.472 111.131 114.554 0.081 0.000 2.992 47 T HA 0.128 4.476 4.350 -0.003 0.000 0.255 47 T C 0.531 175.291 174.700 0.100 0.000 0.938 47 T CA -0.431 61.700 62.100 0.052 0.000 0.895 47 T CB 1.018 69.910 68.868 0.040 0.000 1.221 47 T HN 0.275 nan 8.240 nan 0.000 0.512 48 E N 0.186 120.505 120.200 0.198 0.000 2.445 48 E HA 0.550 4.898 4.350 -0.003 0.000 0.279 48 E C -1.528 175.240 176.600 0.281 0.000 1.018 48 E CA -1.264 55.273 56.400 0.229 0.000 0.816 48 E CB 1.773 31.530 29.700 0.096 0.000 1.356 48 E HN 0.069 nan 8.360 nan 0.000 0.462 49 R N 1.346 121.911 120.500 0.109 0.000 2.294 49 R HA 0.484 4.822 4.340 -0.003 0.000 0.319 49 R C -0.899 175.274 176.300 -0.211 0.000 0.984 49 R CA -0.484 55.476 56.100 -0.233 0.000 0.861 49 R CB 0.835 30.956 30.300 -0.299 0.000 1.104 49 R HN 0.477 nan 8.270 nan 0.000 0.451 50 L N 5.791 126.841 121.223 -0.289 0.000 2.334 50 L HA 0.600 4.938 4.340 -0.003 0.000 0.276 50 L C -0.452 176.277 176.870 -0.235 0.000 1.014 50 L CA -0.857 53.867 54.840 -0.193 0.000 0.815 50 L CB 1.893 43.875 42.059 -0.129 0.000 1.268 50 L HN 0.536 nan 8.230 nan 0.000 0.428 51 I N 1.338 121.814 120.570 -0.158 0.000 2.582 51 I HA 0.697 4.865 4.170 -0.003 0.000 0.292 51 I C 0.593 176.659 176.117 -0.085 0.000 1.066 51 I CA -0.354 60.862 61.300 -0.139 0.000 1.053 51 I CB 1.902 39.819 38.000 -0.137 0.000 1.241 51 I HN 0.822 nan 8.210 nan 0.000 0.421 52 G N 4.605 113.367 108.800 -0.062 0.000 2.496 52 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.243 52 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.243 52 G C 0.409 175.249 174.900 -0.100 0.000 1.176 52 G CA 0.308 45.370 45.100 -0.063 0.000 0.940 52 G HN 0.572 nan 8.290 nan 0.000 0.573 53 D N 0.878 121.225 120.400 -0.089 0.000 2.144 53 D HA -0.009 4.629 4.640 -0.003 0.000 0.199 53 D C 2.832 179.072 176.300 -0.100 0.000 0.984 53 D CA 2.057 55.995 54.000 -0.103 0.000 0.834 53 D CB -0.571 40.197 40.800 -0.053 0.000 0.955 53 D HN 0.774 nan 8.370 nan 0.000 0.465 54 A N 1.239 124.016 122.820 -0.073 0.000 1.940 54 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 54 A C 2.326 179.869 177.584 -0.068 0.000 1.176 54 A CA 2.311 54.310 52.037 -0.062 0.000 0.631 54 A CB -0.526 18.442 19.000 -0.053 0.000 0.814 54 A HN 0.268 nan 8.150 nan 0.000 0.446 55 A N -0.663 122.112 122.820 -0.076 0.000 1.872 55 A HA -0.069 4.249 4.320 -0.003 0.000 0.214 55 A C 2.135 179.688 177.584 -0.051 0.000 1.187 55 A CA 1.728 53.739 52.037 -0.043 0.000 0.614 55 A CB -0.424 18.567 19.000 -0.015 0.000 0.826 55 A HN 0.496 nan 8.150 nan 0.000 0.442 56 K N -0.288 119.975 120.400 -0.227 0.000 2.097 56 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 56 K C 1.512 177.962 176.600 -0.250 0.000 1.049 56 K CA 1.535 57.519 56.287 -0.505 0.000 0.933 56 K CB -0.179 31.831 32.500 -0.817 0.000 0.717 56 K HN 0.389 nan 8.250 nan 0.000 0.442 57 N N 1.211 119.815 118.700 -0.159 0.000 2.289 57 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 57 N C 1.088 176.568 175.510 -0.051 0.000 1.016 57 N CA 1.190 54.184 53.050 -0.093 0.000 0.872 57 N CB -0.011 38.435 38.487 -0.068 0.000 0.973 57 N HN 0.432 nan 8.380 nan 0.000 0.433 58 Q N -0.705 119.076 119.800 -0.031 0.000 2.188 58 Q HA 0.278 4.616 4.340 -0.003 0.000 0.212 58 Q C 1.244 177.266 176.000 0.036 0.000 0.846 58 Q CA -0.066 55.740 55.803 0.005 0.000 0.989 58 Q CB -0.140 28.605 28.738 0.012 0.000 1.114 58 Q HN -0.035 nan 8.270 nan 0.000 0.488 59 V N 0.589 120.524 119.914 0.036 0.000 2.332 59 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 59 V C 2.081 178.235 176.094 0.099 0.000 1.055 59 V CA 2.298 64.659 62.300 0.101 0.000 1.038 59 V CB -0.591 31.305 31.823 0.122 0.000 0.651 59 V HN 0.594 nan 8.190 nan 0.000 0.450 60 A N -1.298 121.558 122.820 0.060 0.000 2.015 60 A HA -0.167 4.152 4.320 -0.003 0.000 0.219 60 A C 2.017 179.638 177.584 0.062 0.000 1.163 60 A CA 2.079 54.151 52.037 0.059 0.000 0.646 60 A CB -0.496 18.525 19.000 0.035 0.000 0.806 60 A HN 0.537 nan 8.150 nan 0.000 0.448 61 M N -1.049 118.585 119.600 0.056 0.000 2.349 61 M HA 0.093 4.571 4.480 -0.003 0.000 0.266 61 M C 0.780 177.123 176.300 0.073 0.000 1.076 61 M CA 0.975 56.308 55.300 0.055 0.000 1.126 61 M CB -0.123 32.504 32.600 0.044 0.000 1.392 61 M HN 0.436 nan 8.290 nan 0.000 0.440 62 N N -0.942 117.813 118.700 0.093 0.000 2.636 62 N HA 0.203 4.941 4.740 -0.003 0.000 0.287 62 N C -2.326 173.276 175.510 0.153 0.000 1.817 62 N CA -1.139 51.979 53.050 0.114 0.000 0.842 62 N CB 0.535 39.085 38.487 0.106 0.000 1.353 62 N HN -0.066 nan 8.380 nan 0.000 0.500 63 P HA -0.101 nan 4.420 nan 0.000 0.217 63 P C 1.140 178.597 177.300 0.261 0.000 1.150 63 P CA 1.411 64.641 63.100 0.215 0.000 0.832 63 P CB -0.076 31.735 31.700 0.184 0.000 0.787 64 T N -4.480 110.202 114.554 0.213 0.000 3.085 64 T HA 0.061 4.409 4.350 -0.003 0.000 0.263 64 T C 1.287 176.130 174.700 0.237 0.000 1.127 64 T CA 0.587 62.823 62.100 0.226 0.000 1.103 64 T CB -0.757 68.209 68.868 0.163 0.000 0.921 64 T HN -0.025 nan 8.240 nan 0.000 0.510 65 N N 0.931 119.763 118.700 0.220 0.000 2.204 65 N HA 0.139 4.877 4.740 -0.003 0.000 0.219 65 N C -0.620 175.035 175.510 0.241 0.000 1.151 65 N CA 0.044 53.233 53.050 0.233 0.000 0.867 65 N CB 1.121 39.748 38.487 0.235 0.000 1.043 65 N HN 0.356 nan 8.380 nan 0.000 0.516 66 T N 1.089 115.773 114.554 0.217 0.000 2.788 66 T HA 0.401 4.750 4.350 -0.003 0.000 0.296 66 T C 0.125 174.892 174.700 0.112 0.000 1.009 66 T CA -0.365 61.843 62.100 0.180 0.000 0.949 66 T CB 2.092 71.119 68.868 0.265 0.000 0.946 66 T HN -0.280 nan 8.240 nan 0.000 0.453 67 V N 5.682 125.491 119.914 -0.175 0.000 2.472 67 V HA 0.790 4.908 4.120 -0.003 0.000 0.290 67 V C -0.367 175.417 176.094 -0.516 0.000 1.037 67 V CA -0.732 61.146 62.300 -0.705 0.000 0.908 67 V CB 0.653 32.016 31.823 -0.767 0.000 0.985 67 V HN 0.878 nan 8.190 nan 0.000 0.454 68 F N 0.260 119.790 119.950 -0.699 0.000 2.754 68 F HA 0.727 5.252 4.527 -0.003 0.000 0.320 68 F C 0.117 175.668 175.800 -0.416 0.000 1.156 68 F CA -1.227 56.347 58.000 -0.710 0.000 0.950 68 F CB 1.004 39.260 39.000 -1.241 0.000 1.388 68 F HN 0.400 nan 8.300 nan 0.000 0.485 69 D N -0.284 120.061 120.400 -0.091 0.000 3.012 69 D HA -0.206 4.432 4.640 -0.003 0.000 0.222 69 D C 1.335 177.549 176.300 -0.144 0.000 1.167 69 D CA 1.028 55.024 54.000 -0.008 0.000 0.854 69 D CB -1.194 39.708 40.800 0.171 0.000 1.107 69 D HN 0.920 nan 8.370 nan 0.000 0.421 70 A N 0.116 122.812 122.820 -0.208 0.000 2.024 70 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 70 A C 2.059 179.638 177.584 -0.008 0.000 1.164 70 A CA 2.088 54.025 52.037 -0.166 0.000 0.643 70 A CB -0.281 18.622 19.000 -0.163 0.000 0.806 70 A HN 0.343 nan 8.150 nan 0.000 0.451 71 K N -0.254 120.183 120.400 0.062 0.000 2.209 71 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 71 K C 2.009 178.749 176.600 0.233 0.000 1.048 71 K CA 1.105 57.495 56.287 0.172 0.000 0.940 71 K CB -0.115 32.492 32.500 0.179 0.000 0.729 71 K HN 0.499 nan 8.250 nan 0.000 0.451 72 R N -0.097 120.542 120.500 0.231 0.000 2.189 72 R HA -0.012 4.326 4.340 -0.003 0.000 0.218 72 R C 1.857 178.313 176.300 0.259 0.000 1.074 72 R CA 0.720 57.000 56.100 0.301 0.000 0.991 72 R CB 0.032 30.615 30.300 0.472 0.000 0.883 72 R HN 0.226 nan 8.270 nan 0.000 0.457 73 L N 0.151 121.486 121.223 0.187 0.000 2.408 73 L HA 0.199 4.537 4.340 -0.003 0.000 0.215 73 L C 1.097 178.011 176.870 0.074 0.000 1.081 73 L CA -0.284 54.645 54.840 0.148 0.000 0.840 73 L CB 0.253 42.381 42.059 0.115 0.000 1.002 73 L HN 0.098 nan 8.230 nan 0.000 0.468 74 I N 1.039 121.637 120.570 0.047 0.000 2.752 74 I HA 0.002 4.170 4.170 -0.003 0.000 0.289 74 I C 1.363 177.424 176.117 -0.094 0.000 1.197 74 I CA 1.105 62.407 61.300 0.003 0.000 1.432 74 I CB 0.556 38.581 38.000 0.043 0.000 1.359 74 I HN 0.399 nan 8.210 nan 0.000 0.571 75 G N 5.907 114.664 108.800 -0.071 0.000 2.168 75 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.263 75 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.263 75 G C 0.438 175.289 174.900 -0.081 0.000 0.977 75 G CA 0.031 45.067 45.100 -0.107 0.000 0.659 75 G HN 0.635 nan 8.290 nan 0.000 0.533 76 R N -0.419 120.062 120.500 -0.033 0.000 2.674 76 R HA 0.680 5.019 4.340 -0.003 0.000 0.266 76 R C 0.500 176.827 176.300 0.045 0.000 1.016 76 R CA -0.821 55.278 56.100 -0.001 0.000 1.062 76 R CB 1.026 31.337 30.300 0.018 0.000 1.142 76 R HN 0.216 nan 8.270 nan 0.000 0.517 77 R N 0.409 120.939 120.500 0.049 0.000 2.573 77 R HA 0.158 4.496 4.340 -0.003 0.000 0.272 77 R C 0.889 177.268 176.300 0.132 0.000 1.009 77 R CA -0.425 55.731 56.100 0.095 0.000 1.059 77 R CB 0.693 31.037 30.300 0.072 0.000 1.112 77 R HN 0.550 nan 8.270 nan 0.000 0.517 78 F N 2.353 122.328 119.950 0.041 0.000 2.102 78 F HA -0.229 4.296 4.527 -0.003 0.000 0.298 78 F C 1.828 177.645 175.800 0.028 0.000 1.105 78 F CA 2.059 60.086 58.000 0.045 0.000 1.239 78 F CB 0.075 39.101 39.000 0.044 0.000 0.991 78 F HN 0.648 nan 8.300 nan 0.000 0.474 79 D N -0.724 119.733 120.400 0.095 0.000 2.311 79 D HA -0.213 4.425 4.640 -0.003 0.000 0.212 79 D C 0.322 176.578 176.300 -0.072 0.000 0.972 79 D CA 0.604 54.602 54.000 -0.003 0.000 0.887 79 D CB -1.157 39.687 40.800 0.074 0.000 0.915 79 D HN 0.309 nan 8.370 nan 0.000 0.497 80 D N 0.751 121.115 120.400 -0.059 0.000 2.583 80 D HA 0.019 4.657 4.640 -0.003 0.000 0.232 80 D C 1.268 177.512 176.300 -0.093 0.000 1.128 80 D CA 0.389 54.356 54.000 -0.054 0.000 0.859 80 D CB 1.377 42.159 40.800 -0.030 0.000 1.169 80 D HN 0.122 nan 8.370 nan 0.000 0.481 81 A N 3.844 126.622 122.820 -0.071 0.000 1.917 81 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 81 A C 2.327 179.852 177.584 -0.098 0.000 1.182 81 A CA 1.454 53.441 52.037 -0.084 0.000 0.633 81 A CB -0.450 18.514 19.000 -0.059 0.000 0.819 81 A HN 0.551 nan 8.150 nan 0.000 0.448 82 V N -0.517 119.358 119.914 -0.064 0.000 2.343 82 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 82 V C 2.546 178.587 176.094 -0.088 0.000 1.051 82 V CA 1.906 64.180 62.300 -0.044 0.000 1.036 82 V CB -0.820 31.017 31.823 0.024 0.000 0.654 82 V HN 0.383 nan 8.190 nan 0.000 0.451 83 V N -0.451 119.409 119.914 -0.090 0.000 2.307 83 V HA -0.239 3.879 4.120 -0.003 0.000 0.245 83 V C 2.618 178.560 176.094 -0.252 0.000 1.045 83 V CA 1.735 63.971 62.300 -0.107 0.000 1.024 83 V CB -0.702 31.070 31.823 -0.084 0.000 0.651 83 V HN 0.498 nan 8.190 nan 0.000 0.449 84 Q N -0.362 119.261 119.800 -0.295 0.000 2.124 84 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 84 Q C 2.553 178.371 176.000 -0.303 0.000 0.977 84 Q CA 1.994 57.604 55.803 -0.321 0.000 0.850 84 Q CB -0.709 27.861 28.738 -0.279 0.000 0.901 84 Q HN 0.620 nan 8.270 nan 0.000 0.429 85 S N 0.779 116.307 115.700 -0.286 0.000 2.345 85 S HA -0.138 4.330 4.470 -0.003 0.000 0.220 85 S C 1.397 175.684 174.600 -0.521 0.000 1.031 85 S CA 1.274 59.285 58.200 -0.315 0.000 0.996 85 S CB -0.055 63.001 63.200 -0.239 0.000 0.882 85 S HN 0.237 nan 8.310 nan 0.000 0.445 86 D N 1.789 121.806 120.400 -0.637 0.000 2.117 86 D HA -0.114 4.525 4.640 -0.003 0.000 0.197 86 D C 2.040 177.233 176.300 -1.845 0.000 0.987 86 D CA 1.542 54.789 54.000 -1.254 0.000 0.829 86 D CB -0.435 39.778 40.800 -0.978 0.000 0.961 86 D HN 0.689 nan 8.370 nan 0.000 0.460 87 M N -0.422 118.512 119.600 -1.109 0.000 2.460 87 M HA -0.008 4.470 4.480 -0.003 0.000 0.263 87 M C 1.459 177.465 176.300 -0.491 0.000 1.071 87 M CA 1.189 56.090 55.300 -0.665 0.000 1.096 87 M CB -0.350 32.180 32.600 -0.115 0.000 1.408 87 M HN -0.191 nan 8.290 nan 0.000 0.463 88 K N 0.980 121.075 120.400 -0.510 0.000 2.147 88 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 88 K C 1.801 178.247 176.600 -0.257 0.000 1.049 88 K CA 1.704 57.803 56.287 -0.314 0.000 0.936 88 K CB -0.530 31.816 32.500 -0.256 0.000 0.722 88 K HN 0.771 nan 8.250 nan 0.000 0.446 89 H N -1.989 116.862 119.070 -0.365 0.000 2.551 89 H HA 0.076 4.630 4.556 -0.003 0.000 0.271 89 H C -0.353 174.878 175.328 -0.162 0.000 0.984 89 H CA -0.674 55.225 56.048 -0.249 0.000 1.164 89 H CB 0.169 29.805 29.762 -0.210 0.000 1.437 89 H HN 0.020 nan 8.280 nan 0.000 0.550 90 W N 2.971 124.184 121.300 -0.145 0.000 2.417 90 W HA 0.262 4.920 4.660 -0.003 0.000 0.317 90 W C -1.799 174.478 176.519 -0.404 0.000 1.121 90 W CA -2.824 54.246 57.345 -0.457 0.000 1.208 90 W CB 1.180 29.893 29.460 -1.245 0.000 1.253 90 W HN 0.088 nan 8.180 nan 0.000 0.533 91 P HA -0.046 nan 4.420 nan 0.000 0.236 91 P C 0.101 177.452 177.300 0.085 0.000 1.177 91 P CA 0.579 63.727 63.100 0.081 0.000 0.773 91 P CB 0.049 31.876 31.700 0.212 0.000 0.878 92 F N -1.021 119.012 119.950 0.138 0.000 2.378 92 F HA 0.540 5.065 4.527 -0.003 0.000 0.325 92 F C 0.600 176.453 175.800 0.089 0.000 1.097 92 F CA -1.924 56.118 58.000 0.071 0.000 1.079 92 F CB -0.085 38.903 39.000 -0.020 0.000 1.240 92 F HN -0.381 nan 8.300 nan 0.000 0.519 93 M N 2.562 122.341 119.600 0.299 0.000 2.200 93 M HA 0.375 4.853 4.480 -0.003 0.000 0.355 93 M C -0.990 175.480 176.300 0.283 0.000 1.283 93 M CA -0.482 54.944 55.300 0.211 0.000 1.124 93 M CB 1.305 33.985 32.600 0.133 0.000 1.625 93 M HN 0.475 nan 8.290 nan 0.000 0.463 94 V N 4.952 125.028 119.914 0.270 0.000 2.417 94 V HA 0.517 4.635 4.120 -0.003 0.000 0.291 94 V C -0.065 176.210 176.094 0.301 0.000 1.024 94 V CA -0.768 61.719 62.300 0.311 0.000 0.861 94 V CB 1.527 33.592 31.823 0.403 0.000 0.985 94 V HN 0.728 nan 8.190 nan 0.000 0.436 95 V N 1.811 121.817 119.914 0.153 0.000 3.103 95 V HA 0.716 4.834 4.120 -0.003 0.000 0.318 95 V C -0.341 175.554 176.094 -0.332 0.000 1.114 95 V CA -0.954 61.306 62.300 -0.067 0.000 1.020 95 V CB 2.172 33.931 31.823 -0.108 0.000 1.085 95 V HN 0.704 nan 8.190 nan 0.000 0.446 96 N N 1.701 119.946 118.700 -0.758 0.000 2.437 96 N HA 0.297 5.035 4.740 -0.003 0.000 0.259 96 N C -1.281 174.024 175.510 -0.342 0.000 0.983 96 N CA -0.136 52.414 53.050 -0.833 0.000 0.937 96 N CB 1.063 38.785 38.487 -1.274 0.000 1.122 96 N HN 0.898 nan 8.380 nan 0.000 0.499 97 D N 3.162 123.465 120.400 -0.162 0.000 2.472 97 D HA 0.309 4.947 4.640 -0.003 0.000 0.234 97 D C -0.199 176.101 176.300 0.001 0.000 1.088 97 D CA -0.257 53.703 54.000 -0.066 0.000 0.882 97 D CB 0.448 41.233 40.800 -0.026 0.000 1.037 97 D HN 0.711 nan 8.370 nan 0.000 0.520 98 A N 2.911 125.711 122.820 -0.033 0.000 2.704 98 A HA -0.084 4.234 4.320 -0.003 0.000 0.299 98 A C 1.478 179.074 177.584 0.019 0.000 1.507 98 A CA 1.778 53.811 52.037 -0.006 0.000 0.776 98 A CB -1.828 17.177 19.000 0.008 0.000 1.027 98 A HN 1.292 nan 8.150 nan 0.000 0.475 99 G N -2.211 106.602 108.800 0.022 0.000 2.254 99 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.225 99 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.225 99 G C 0.182 175.161 174.900 0.132 0.000 1.003 99 G CA 0.532 45.680 45.100 0.079 0.000 0.622 99 G HN 1.194 nan 8.290 nan 0.000 0.507 100 R N 1.901 122.476 120.500 0.125 0.000 2.312 100 R HA 0.513 4.851 4.340 -0.003 0.000 0.311 100 R C -2.456 173.981 176.300 0.228 0.000 1.004 100 R CA -1.728 54.482 56.100 0.184 0.000 0.902 100 R CB 1.714 32.134 30.300 0.200 0.000 1.073 100 R HN 0.166 nan 8.270 nan 0.000 0.457 101 P HA 0.128 nan 4.420 nan 0.000 0.279 101 P C -1.190 176.235 177.300 0.208 0.000 1.239 101 P CA -0.220 63.073 63.100 0.323 0.000 0.789 101 P CB 1.082 32.990 31.700 0.347 0.000 0.933 102 K N 1.103 121.562 120.400 0.097 0.000 2.422 102 K HA 0.422 4.740 4.320 -0.003 0.000 0.251 102 K C -0.472 176.134 176.600 0.010 0.000 0.933 102 K CA -1.200 55.066 56.287 -0.036 0.000 0.798 102 K CB 2.533 34.882 32.500 -0.251 0.000 1.238 102 K HN 0.286 nan 8.250 nan 0.000 0.428 103 V N -0.217 119.690 119.914 -0.012 0.000 2.498 103 V HA 0.292 4.410 4.120 -0.003 0.000 0.279 103 V C -0.315 175.751 176.094 -0.047 0.000 1.048 103 V CA -0.497 61.802 62.300 -0.003 0.000 0.967 103 V CB 1.176 32.904 31.823 -0.158 0.000 0.988 103 V HN 0.824 nan 8.190 nan 0.000 0.473 104 Q N 3.654 123.447 119.800 -0.012 0.000 2.307 104 Q HA 0.730 5.068 4.340 -0.003 0.000 0.262 104 Q C -0.823 175.154 176.000 -0.038 0.000 0.961 104 Q CA -0.651 55.109 55.803 -0.071 0.000 0.882 104 Q CB 2.011 30.716 28.738 -0.055 0.000 1.264 104 Q HN 1.121 nan 8.270 nan 0.000 0.446 105 V N 0.118 119.969 119.914 -0.104 0.000 3.158 105 V HA 0.621 4.739 4.120 -0.003 0.000 0.311 105 V C -1.013 175.061 176.094 -0.035 0.000 1.181 105 V CA -1.048 61.213 62.300 -0.064 0.000 1.054 105 V CB 2.176 33.891 31.823 -0.181 0.000 1.085 105 V HN 0.686 nan 8.190 nan 0.000 0.446 106 E N 1.417 121.646 120.200 0.050 0.000 2.197 106 E HA 0.488 4.836 4.350 -0.003 0.000 0.281 106 E C -1.852 174.879 176.600 0.218 0.000 0.995 106 E CA -0.186 56.270 56.400 0.094 0.000 0.808 106 E CB 1.873 31.628 29.700 0.093 0.000 1.093 106 E HN 0.769 nan 8.360 nan 0.000 0.394 107 Y N 2.106 122.430 120.300 0.041 0.000 2.332 107 Y HA 0.149 4.697 4.550 -0.003 0.000 0.325 107 Y C -0.343 175.611 175.900 0.090 0.000 1.054 107 Y CA -1.415 56.758 58.100 0.122 0.000 1.119 107 Y CB 0.622 39.168 38.460 0.143 0.000 1.168 107 Y HN 0.563 nan 8.280 nan 0.000 0.439 108 K N 4.528 124.892 120.400 -0.060 0.000 3.077 108 K HA -0.203 4.115 4.320 -0.003 0.000 0.264 108 K C 0.842 177.392 176.600 -0.083 0.000 1.008 108 K CA 1.093 57.282 56.287 -0.165 0.000 0.740 108 K CB -1.576 30.684 32.500 -0.399 0.000 1.273 108 K HN 1.479 nan 8.250 nan 0.000 0.477 109 G N -0.272 108.523 108.800 -0.010 0.000 2.143 109 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.248 109 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.248 109 G C -0.265 174.627 174.900 -0.014 0.000 0.991 109 G CA 0.722 45.820 45.100 -0.005 0.000 0.689 109 G HN 0.494 nan 8.290 nan 0.000 0.522 110 E N -0.258 119.933 120.200 -0.014 0.000 2.293 110 E HA 0.482 4.830 4.350 -0.003 0.000 0.270 110 E C -0.392 176.200 176.600 -0.014 0.000 0.879 110 E CA -0.665 55.720 56.400 -0.024 0.000 0.756 110 E CB 1.400 31.072 29.700 -0.048 0.000 1.208 110 E HN 0.088 nan 8.360 nan 0.000 0.428 111 T N 3.680 118.212 114.554 -0.037 0.000 2.834 111 T HA 0.189 4.537 4.350 -0.003 0.000 0.298 111 T C -0.253 174.374 174.700 -0.120 0.000 0.966 111 T CA -0.095 61.967 62.100 -0.063 0.000 1.141 111 T CB 0.212 69.041 68.868 -0.064 0.000 0.905 111 T HN 0.080 nan 8.240 nan 0.000 0.535 112 K N 2.190 122.482 120.400 -0.180 0.000 2.426 112 K HA 0.580 4.898 4.320 -0.003 0.000 0.251 112 K C -0.496 175.780 176.600 -0.541 0.000 0.941 112 K CA -0.759 55.303 56.287 -0.376 0.000 0.808 112 K CB 2.341 34.621 32.500 -0.366 0.000 1.265 112 K HN 0.698 nan 8.250 nan 0.000 0.432 113 S N 0.972 116.236 115.700 -0.728 0.000 2.536 113 S HA 0.830 5.298 4.470 -0.003 0.000 0.298 113 S C -0.800 173.208 174.600 -0.986 0.000 1.083 113 S CA -0.737 57.068 58.200 -0.658 0.000 0.995 113 S CB 0.839 63.784 63.200 -0.426 0.000 1.058 113 S HN 0.364 nan 8.310 nan 0.000 0.488 114 F N 0.661 120.415 119.950 -0.326 0.000 2.569 114 F HA 0.477 5.002 4.527 -0.003 0.000 0.312 114 F C -0.640 175.006 175.800 -0.257 0.000 1.109 114 F CA -1.041 56.792 58.000 -0.279 0.000 0.919 114 F CB 1.197 40.085 39.000 -0.186 0.000 1.211 114 F HN 0.572 nan 8.300 nan 0.000 0.446 115 Y N 2.810 123.179 120.300 0.115 0.000 2.426 115 Y HA 0.131 4.679 4.550 -0.003 0.000 0.344 115 Y C -1.388 174.543 175.900 0.052 0.000 1.256 115 Y CA -1.389 56.749 58.100 0.063 0.000 1.451 115 Y CB -0.064 38.422 38.460 0.043 0.000 1.342 115 Y HN 0.391 nan 8.280 nan 0.000 0.600 116 P HA -0.233 nan 4.420 nan 0.000 0.216 116 P C 1.227 178.568 177.300 0.069 0.000 1.150 116 P CA 2.130 65.276 63.100 0.077 0.000 0.843 116 P CB 0.169 31.910 31.700 0.068 0.000 0.787 117 E N 0.445 120.706 120.200 0.101 0.000 2.204 117 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 117 E C 1.595 178.240 176.600 0.075 0.000 0.989 117 E CA 1.254 57.695 56.400 0.069 0.000 0.824 117 E CB -0.882 28.846 29.700 0.046 0.000 0.756 117 E HN 0.376 nan 8.360 nan 0.000 0.477 118 E N 0.842 121.122 120.200 0.133 0.000 2.072 118 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 118 E C 2.341 178.943 176.600 0.003 0.000 0.982 118 E CA 1.169 57.642 56.400 0.121 0.000 0.803 118 E CB 0.094 29.952 29.700 0.264 0.000 0.755 118 E HN 0.091 nan 8.360 nan 0.000 0.453 119 V N 0.999 120.896 119.914 -0.028 0.000 2.295 119 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 119 V C 2.257 178.289 176.094 -0.103 0.000 1.049 119 V CA 1.869 64.093 62.300 -0.126 0.000 1.024 119 V CB -0.444 31.286 31.823 -0.155 0.000 0.648 119 V HN 0.185 nan 8.190 nan 0.000 0.447 120 S N 0.528 116.196 115.700 -0.053 0.000 2.399 120 S HA -0.186 4.282 4.470 -0.003 0.000 0.231 120 S C 2.255 176.837 174.600 -0.030 0.000 1.022 120 S CA 1.561 59.739 58.200 -0.035 0.000 0.983 120 S CB -0.382 62.819 63.200 0.001 0.000 0.803 120 S HN 0.828 nan 8.310 nan 0.000 0.480 121 S N 1.828 117.516 115.700 -0.020 0.000 2.383 121 S HA -0.118 4.350 4.470 -0.003 0.000 0.229 121 S C 1.840 176.416 174.600 -0.039 0.000 1.030 121 S CA 1.205 59.397 58.200 -0.015 0.000 1.002 121 S CB -0.504 62.700 63.200 0.007 0.000 0.829 121 S HN 0.460 nan 8.310 nan 0.000 0.467 122 M N 0.834 120.388 119.600 -0.078 0.000 2.132 122 M HA -0.011 4.467 4.480 -0.003 0.000 0.263 122 M C 2.284 178.526 176.300 -0.097 0.000 1.065 122 M CA 1.248 56.481 55.300 -0.112 0.000 1.122 122 M CB -0.564 31.917 32.600 -0.199 0.000 1.365 122 M HN 0.233 nan 8.290 nan 0.000 0.411 123 V N 0.816 120.677 119.914 -0.088 0.000 2.343 123 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 123 V C 2.293 178.366 176.094 -0.036 0.000 1.051 123 V CA 1.633 63.895 62.300 -0.062 0.000 1.036 123 V CB -0.711 31.082 31.823 -0.052 0.000 0.654 123 V HN 0.468 nan 8.190 nan 0.000 0.451 124 L N -0.350 120.857 121.223 -0.027 0.000 2.083 124 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 124 L C 2.646 179.508 176.870 -0.013 0.000 1.083 124 L CA 1.865 56.697 54.840 -0.013 0.000 0.752 124 L CB -1.018 41.037 42.059 -0.006 0.000 0.899 124 L HN 0.358 nan 8.230 nan 0.000 0.433 125 T N -0.560 113.981 114.554 -0.022 0.000 2.720 125 T HA -0.244 4.104 4.350 -0.003 0.000 0.268 125 T C 1.922 176.611 174.700 -0.019 0.000 1.037 125 T CA 1.695 63.784 62.100 -0.019 0.000 1.144 125 T CB -0.108 68.744 68.868 -0.026 0.000 0.864 125 T HN 0.111 nan 8.240 nan 0.000 0.444 126 K N 0.804 121.187 120.400 -0.029 0.000 2.057 126 K HA 0.024 4.342 4.320 -0.003 0.000 0.206 126 K C 2.101 178.695 176.600 -0.009 0.000 1.050 126 K CA 1.194 57.466 56.287 -0.025 0.000 0.935 126 K CB -0.301 32.177 32.500 -0.038 0.000 0.715 126 K HN 0.124 nan 8.250 nan 0.000 0.439 127 M N 0.931 120.527 119.600 -0.006 0.000 2.175 127 M HA -0.072 4.406 4.480 -0.003 0.000 0.264 127 M C 2.059 178.364 176.300 0.008 0.000 1.063 127 M CA 1.582 56.884 55.300 0.003 0.000 1.119 127 M CB -0.984 31.618 32.600 0.004 0.000 1.377 127 M HN 0.197 nan 8.290 nan 0.000 0.415 128 K N 0.749 121.152 120.400 0.006 0.000 2.032 128 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 128 K C 1.808 178.417 176.600 0.016 0.000 1.048 128 K CA 1.728 58.022 56.287 0.011 0.000 0.927 128 K CB 0.003 32.507 32.500 0.006 0.000 0.712 128 K HN 0.389 nan 8.250 nan 0.000 0.441 129 E N 0.416 120.623 120.200 0.010 0.000 2.110 129 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 129 E C 2.081 178.695 176.600 0.024 0.000 0.988 129 E CA 1.222 57.630 56.400 0.014 0.000 0.804 129 E CB -0.088 29.615 29.700 0.005 0.000 0.745 129 E HN 0.357 nan 8.360 nan 0.000 0.458 130 I N 1.194 121.778 120.570 0.023 0.000 2.163 130 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 130 I C 2.567 178.721 176.117 0.062 0.000 1.085 130 I CA 1.097 62.416 61.300 0.032 0.000 1.347 130 I CB -0.329 37.680 38.000 0.016 0.000 1.044 130 I HN 0.099 nan 8.210 nan 0.000 0.408 131 A N 0.387 123.242 122.820 0.058 0.000 1.883 131 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 131 A C 2.203 179.850 177.584 0.105 0.000 1.186 131 A CA 1.851 53.945 52.037 0.094 0.000 0.624 131 A CB -0.654 18.383 19.000 0.063 0.000 0.822 131 A HN 0.469 nan 8.150 nan 0.000 0.444 132 E N -0.334 119.902 120.200 0.060 0.000 2.110 132 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 132 E C 2.294 178.917 176.600 0.038 0.000 0.988 132 E CA 0.833 57.255 56.400 0.038 0.000 0.804 132 E CB -0.286 29.427 29.700 0.022 0.000 0.745 132 E HN 0.632 nan 8.360 nan 0.000 0.458 133 A N 0.853 123.707 122.820 0.057 0.000 1.902 133 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 133 A C 2.040 179.677 177.584 0.088 0.000 1.181 133 A CA 1.423 53.495 52.037 0.058 0.000 0.623 133 A CB -0.655 18.380 19.000 0.059 0.000 0.818 133 A HN 0.407 nan 8.150 nan 0.000 0.443 134 Y N 0.119 120.416 120.300 -0.005 0.000 2.220 134 Y HA 0.025 4.573 4.550 -0.003 0.000 0.291 134 Y C 1.799 177.696 175.900 -0.004 0.000 1.129 134 Y CA 1.595 59.692 58.100 -0.006 0.000 1.161 134 Y CB -0.226 38.230 38.460 -0.008 0.000 0.997 134 Y HN 0.170 nan 8.280 nan 0.000 0.522 135 L N -0.509 120.631 121.223 -0.138 0.000 2.341 135 L HA 0.138 4.476 4.340 -0.003 0.000 0.214 135 L C 1.820 178.595 176.870 -0.159 0.000 1.115 135 L CA 0.796 55.499 54.840 -0.230 0.000 0.820 135 L CB -0.709 41.317 42.059 -0.055 0.000 0.944 135 L HN 0.474 nan 8.230 nan 0.000 0.452 136 G N 0.955 109.699 108.800 -0.094 0.000 2.203 136 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.263 136 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.263 136 G C 0.125 174.999 174.900 -0.042 0.000 1.012 136 G CA 0.508 45.570 45.100 -0.062 0.000 0.749 136 G HN 0.406 nan 8.290 nan 0.000 0.512 137 K N -0.659 119.722 120.400 -0.032 0.000 2.482 137 K HA 0.534 4.852 4.320 -0.003 0.000 0.257 137 K C -0.182 176.414 176.600 -0.007 0.000 0.969 137 K CA -0.805 55.470 56.287 -0.020 0.000 0.842 137 K CB 1.489 33.975 32.500 -0.022 0.000 1.359 137 K HN 0.026 nan 8.250 nan 0.000 0.441 138 T N 1.460 116.012 114.554 -0.004 0.000 2.888 138 T HA 0.123 4.471 4.350 -0.003 0.000 0.301 138 T C -0.234 174.468 174.700 0.004 0.000 1.001 138 T CA -0.225 61.876 62.100 0.001 0.000 1.147 138 T CB 0.308 69.177 68.868 0.001 0.000 0.931 138 T HN 0.134 nan 8.240 nan 0.000 0.541 139 V N 4.452 124.370 119.914 0.008 0.000 2.384 139 V HA 0.328 4.446 4.120 -0.003 0.000 0.287 139 V C 0.750 176.848 176.094 0.008 0.000 1.020 139 V CA -0.307 61.999 62.300 0.010 0.000 0.850 139 V CB 1.578 33.411 31.823 0.017 0.000 0.987 139 V HN 1.055 nan 8.190 nan 0.000 0.436 140 T N 2.813 117.371 114.554 0.006 0.000 3.125 140 T HA 0.142 4.490 4.350 -0.003 0.000 0.252 140 T C 0.643 175.345 174.700 0.003 0.000 0.981 140 T CA 0.031 62.133 62.100 0.005 0.000 1.069 140 T CB 0.142 69.012 68.868 0.003 0.000 1.091 140 T HN 0.616 nan 8.240 nan 0.000 0.460 141 N N 1.513 120.215 118.700 0.002 0.000 2.488 141 N HA 0.576 5.314 4.740 -0.003 0.000 0.274 141 N C -0.854 174.656 175.510 -0.000 0.000 1.111 141 N CA -0.282 52.767 53.050 -0.001 0.000 0.974 141 N CB 0.965 39.450 38.487 -0.003 0.000 1.089 141 N HN 0.401 nan 8.380 nan 0.000 0.465 142 A N 1.660 124.479 122.820 -0.002 0.000 2.549 142 A HA 0.535 4.853 4.320 -0.003 0.000 0.297 142 A C -1.060 176.519 177.584 -0.008 0.000 1.061 142 A CA -0.603 51.432 52.037 -0.003 0.000 0.690 142 A CB 1.255 20.255 19.000 -0.000 0.000 1.287 142 A HN 0.407 nan 8.150 nan 0.000 0.402 143 V N 2.105 122.012 119.914 -0.012 0.000 2.370 143 V HA 0.472 4.590 4.120 -0.003 0.000 0.279 143 V C -0.229 175.854 176.094 -0.017 0.000 1.029 143 V CA -0.315 61.974 62.300 -0.017 0.000 0.870 143 V CB 1.313 33.121 31.823 -0.025 0.000 0.984 143 V HN 0.669 nan 8.190 nan 0.000 0.451 144 V N 4.332 124.235 119.914 -0.018 0.000 2.581 144 V HA 0.589 4.707 4.120 -0.003 0.000 0.303 144 V C 0.378 176.449 176.094 -0.038 0.000 1.041 144 V CA -0.544 61.744 62.300 -0.020 0.000 0.907 144 V CB 2.211 34.029 31.823 -0.008 0.000 0.994 144 V HN 0.976 nan 8.190 nan 0.000 0.442 145 T N 1.333 115.854 114.554 -0.055 0.000 2.929 145 T HA 0.845 5.193 4.350 -0.003 0.000 0.284 145 T C -0.441 174.167 174.700 -0.154 0.000 1.014 145 T CA -0.629 61.414 62.100 -0.095 0.000 1.051 145 T CB 1.756 70.569 68.868 -0.092 0.000 1.028 145 T HN 1.024 nan 8.240 nan 0.000 0.485 146 V N -2.102 117.669 119.914 -0.238 0.000 3.114 146 V HA 0.778 4.896 4.120 -0.003 0.000 0.308 146 V C -3.266 172.465 176.094 -0.605 0.000 1.168 146 V CA -3.279 58.728 62.300 -0.489 0.000 1.015 146 V CB 1.539 33.136 31.823 -0.376 0.000 1.050 146 V HN 0.697 nan 8.190 nan 0.000 0.433 147 P HA 0.259 nan 4.420 nan 0.000 0.267 147 P C 0.767 177.683 177.300 -0.641 0.000 1.200 147 P CA 0.646 63.222 63.100 -0.874 0.000 0.772 147 P CB 0.945 31.769 31.700 -1.459 0.000 0.855 148 A N 3.135 125.742 122.820 -0.355 0.000 2.024 148 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 148 A C 1.630 179.190 177.584 -0.040 0.000 1.164 148 A CA 1.738 53.690 52.037 -0.141 0.000 0.643 148 A CB -1.704 17.271 19.000 -0.041 0.000 0.806 148 A HN 0.754 nan 8.150 nan 0.000 0.451 149 Y N -3.737 116.596 120.300 0.054 0.000 2.546 149 Y HA 0.408 4.956 4.550 -0.003 0.000 0.287 149 Y C 0.280 176.319 175.900 0.231 0.000 1.158 149 Y CA -1.597 56.570 58.100 0.112 0.000 1.307 149 Y CB -0.781 37.731 38.460 0.087 0.000 1.036 149 Y HN 0.066 nan 8.280 nan 0.000 0.532 150 F N 4.408 124.223 119.950 -0.225 0.000 2.608 150 F HA 0.027 4.552 4.527 -0.003 0.000 0.380 150 F C 0.793 176.587 175.800 -0.010 0.000 1.083 150 F CA -0.806 57.134 58.000 -0.099 0.000 1.266 150 F CB -0.222 38.678 39.000 -0.166 0.000 1.076 150 F HN 0.337 nan 8.300 nan 0.000 0.574 151 N N 1.594 120.336 118.700 0.069 0.000 2.364 151 N HA 0.075 4.813 4.740 -0.003 0.000 0.264 151 N C 0.496 176.010 175.510 0.006 0.000 1.263 151 N CA -0.368 52.701 53.050 0.033 0.000 0.959 151 N CB 0.275 38.766 38.487 0.006 0.000 1.204 151 N HN 0.360 nan 8.380 nan 0.000 0.550 152 D N -0.942 119.461 120.400 0.005 0.000 2.144 152 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 152 D C 1.608 177.894 176.300 -0.023 0.000 0.984 152 D CA 1.081 55.082 54.000 0.001 0.000 0.834 152 D CB -0.463 40.339 40.800 0.003 0.000 0.955 152 D HN 0.565 nan 8.370 nan 0.000 0.465 153 S N 0.024 115.696 115.700 -0.046 0.000 2.359 153 S HA -0.214 4.254 4.470 -0.003 0.000 0.224 153 S C 1.857 176.393 174.600 -0.107 0.000 1.035 153 S CA 1.358 59.518 58.200 -0.067 0.000 1.018 153 S CB -0.041 63.118 63.200 -0.067 0.000 0.876 153 S HN 0.259 nan 8.310 nan 0.000 0.448 154 Q N 0.011 119.693 119.800 -0.197 0.000 2.079 154 Q HA -0.032 4.307 4.340 -0.003 0.000 0.200 154 Q C 2.541 178.485 176.000 -0.093 0.000 0.974 154 Q CA 1.265 56.844 55.803 -0.374 0.000 0.840 154 Q CB -0.151 27.945 28.738 -1.069 0.000 0.898 154 Q HN 0.494 nan 8.270 nan 0.000 0.430 155 R N 0.330 120.851 120.500 0.035 0.000 2.083 155 R HA -0.212 4.126 4.340 -0.003 0.000 0.237 155 R C 2.346 178.677 176.300 0.051 0.000 1.137 155 R CA 1.631 57.798 56.100 0.110 0.000 0.951 155 R CB -0.232 30.118 30.300 0.084 0.000 0.851 155 R HN 0.151 nan 8.270 nan 0.000 0.434 156 Q N 0.675 120.482 119.800 0.012 0.000 2.050 156 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 156 Q C 1.969 177.967 176.000 -0.004 0.000 0.980 156 Q CA 2.128 57.930 55.803 -0.001 0.000 0.840 156 Q CB -0.310 28.418 28.738 -0.016 0.000 0.898 156 Q HN 0.359 nan 8.270 nan 0.000 0.424 157 A N -0.836 121.975 122.820 -0.016 0.000 1.933 157 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 157 A C 2.276 179.873 177.584 0.021 0.000 1.175 157 A CA 1.965 53.994 52.037 -0.013 0.000 0.628 157 A CB -0.984 17.997 19.000 -0.032 0.000 0.814 157 A HN 0.505 nan 8.150 nan 0.000 0.444 158 T N -0.456 114.130 114.554 0.054 0.000 2.737 158 T HA -0.127 4.221 4.350 -0.003 0.000 0.265 158 T C 1.986 176.712 174.700 0.045 0.000 1.038 158 T CA 1.585 63.733 62.100 0.079 0.000 1.144 158 T CB -0.175 68.780 68.868 0.146 0.000 0.866 158 T HN 0.609 nan 8.240 nan 0.000 0.434 159 K N 0.820 121.241 120.400 0.035 0.000 2.063 159 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 159 K C 1.776 178.384 176.600 0.013 0.000 1.048 159 K CA 1.796 58.094 56.287 0.019 0.000 0.928 159 K CB -0.143 32.366 32.500 0.014 0.000 0.713 159 K HN 0.174 nan 8.250 nan 0.000 0.442 160 D N 0.370 120.775 120.400 0.009 0.000 2.144 160 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 160 D C 1.792 178.100 176.300 0.014 0.000 0.984 160 D CA 1.323 55.325 54.000 0.004 0.000 0.834 160 D CB -0.294 40.500 40.800 -0.011 0.000 0.955 160 D HN 0.374 nan 8.370 nan 0.000 0.465 161 A N 0.905 123.737 122.820 0.020 0.000 1.892 161 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 161 A C 2.412 180.005 177.584 0.016 0.000 1.188 161 A CA 2.341 54.392 52.037 0.023 0.000 0.631 161 A CB -1.213 17.802 19.000 0.026 0.000 0.822 161 A HN 0.316 nan 8.150 nan 0.000 0.447 162 G N -1.162 107.647 108.800 0.015 0.000 2.446 162 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.217 162 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.217 162 G C 1.594 176.500 174.900 0.010 0.000 1.168 162 G CA 1.719 46.826 45.100 0.010 0.000 0.771 162 G HN 0.440 nan 8.290 nan 0.000 0.551 163 T N 1.416 115.977 114.554 0.011 0.000 2.684 163 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 163 T C 2.387 177.096 174.700 0.015 0.000 1.036 163 T CA 1.201 63.307 62.100 0.011 0.000 1.148 163 T CB -0.194 68.678 68.868 0.008 0.000 0.863 163 T HN 0.260 nan 8.240 nan 0.000 0.436 164 I N 1.323 121.905 120.570 0.020 0.000 2.286 164 I HA -0.136 4.032 4.170 -0.003 0.000 0.248 164 I C 2.629 178.760 176.117 0.024 0.000 1.115 164 I CA 1.014 62.331 61.300 0.028 0.000 1.392 164 I CB -0.339 37.685 38.000 0.041 0.000 1.065 164 I HN 0.172 nan 8.210 nan 0.000 0.418 165 A N 0.327 123.157 122.820 0.015 0.000 2.235 165 A HA 0.250 4.568 4.320 -0.003 0.000 0.208 165 A C 1.868 179.457 177.584 0.010 0.000 1.172 165 A CA 0.804 52.847 52.037 0.009 0.000 0.786 165 A CB -0.849 18.152 19.000 0.002 0.000 0.804 165 A HN 0.603 nan 8.150 nan 0.000 0.479 166 G N -1.420 107.387 108.800 0.012 0.000 2.143 166 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.249 166 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.249 166 G C 0.029 174.934 174.900 0.008 0.000 0.981 166 G CA 0.333 45.440 45.100 0.011 0.000 0.665 166 G HN 0.462 nan 8.290 nan 0.000 0.528 167 L N 0.652 121.880 121.223 0.007 0.000 2.326 167 L HA 0.336 4.674 4.340 -0.003 0.000 0.278 167 L C 0.849 177.722 176.870 0.005 0.000 1.092 167 L CA -0.674 54.169 54.840 0.006 0.000 0.810 167 L CB 1.242 43.304 42.059 0.005 0.000 1.153 167 L HN 0.270 nan 8.230 nan 0.000 0.439 168 N N 2.535 121.237 118.700 0.003 0.000 2.415 168 N HA 0.137 4.875 4.740 -0.003 0.000 0.246 168 N C -0.970 174.540 175.510 0.000 0.000 1.078 168 N CA -0.512 52.539 53.050 0.002 0.000 0.942 168 N CB 1.041 39.528 38.487 0.001 0.000 1.140 168 N HN 0.291 nan 8.380 nan 0.000 0.501 169 V N 6.416 126.331 119.914 0.001 0.000 2.370 169 V HA 0.034 4.152 4.120 -0.003 0.000 0.257 169 V C 1.716 177.808 176.094 -0.003 0.000 1.064 169 V CA -0.163 62.136 62.300 -0.001 0.000 0.975 169 V CB 0.694 32.518 31.823 0.002 0.000 1.067 169 V HN 0.714 nan 8.190 nan 0.000 0.485 170 L N 3.640 124.859 121.223 -0.006 0.000 2.083 170 L HA 0.032 4.370 4.340 -0.003 0.000 0.209 170 L C 1.304 178.169 176.870 -0.009 0.000 1.083 170 L CA 1.433 56.268 54.840 -0.008 0.000 0.752 170 L CB -0.135 41.916 42.059 -0.013 0.000 0.899 170 L HN 0.603 nan 8.230 nan 0.000 0.433 171 R N -0.772 119.722 120.500 -0.011 0.000 2.664 171 R HA 0.334 4.672 4.340 -0.003 0.000 0.260 171 R C -1.719 174.573 176.300 -0.014 0.000 1.062 171 R CA -0.657 55.436 56.100 -0.011 0.000 0.902 171 R CB 1.585 31.876 30.300 -0.016 0.000 1.258 171 R HN -0.187 nan 8.270 nan 0.000 0.465 172 I N 6.077 126.640 120.570 -0.011 0.000 2.321 172 I HA 0.356 4.525 4.170 -0.003 0.000 0.291 172 I C 0.471 176.569 176.117 -0.032 0.000 0.998 172 I CA -0.440 60.850 61.300 -0.016 0.000 1.227 172 I CB 0.932 38.935 38.000 0.005 0.000 1.368 172 I HN 0.541 nan 8.210 nan 0.000 0.466 173 I N 4.046 124.583 120.570 -0.055 0.000 2.957 173 I HA 0.582 4.750 4.170 -0.003 0.000 0.310 173 I C -0.231 175.819 176.117 -0.111 0.000 1.063 173 I CA -0.965 60.287 61.300 -0.080 0.000 1.033 173 I CB 1.970 39.914 38.000 -0.094 0.000 1.230 173 I HN 0.276 nan 8.210 nan 0.000 0.447 174 N N 2.903 121.524 118.700 -0.132 0.000 2.530 174 N HA 0.107 4.845 4.740 -0.003 0.000 0.273 174 N C 0.507 175.919 175.510 -0.164 0.000 1.173 174 N CA -0.103 52.853 53.050 -0.157 0.000 0.967 174 N CB 1.382 39.787 38.487 -0.137 0.000 1.109 174 N HN 0.705 nan 8.380 nan 0.000 0.453 175 E N 2.061 122.157 120.200 -0.175 0.000 2.049 175 E HA -0.182 4.166 4.350 -0.003 0.000 0.198 175 E C -0.785 175.755 176.600 -0.099 0.000 1.007 175 E CA 1.362 57.681 56.400 -0.134 0.000 0.809 175 E CB -0.598 29.013 29.700 -0.149 0.000 0.749 175 E HN 0.584 nan 8.360 nan 0.000 0.450 176 P HA -0.131 nan 4.420 nan 0.000 0.217 176 P C 1.194 178.433 177.300 -0.101 0.000 1.150 176 P CA 1.475 64.540 63.100 -0.058 0.000 0.832 176 P CB -0.049 31.630 31.700 -0.035 0.000 0.787 177 T N 0.316 114.744 114.554 -0.209 0.000 2.746 177 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 177 T C 2.109 176.573 174.700 -0.392 0.000 1.039 177 T CA 1.687 63.498 62.100 -0.482 0.000 1.142 177 T CB -0.878 67.637 68.868 -0.589 0.000 0.866 177 T HN 0.086 nan 8.240 nan 0.000 0.444 178 A N 1.697 124.387 122.820 -0.216 0.000 1.883 178 A HA 0.040 4.358 4.320 -0.003 0.000 0.217 178 A C 2.678 180.246 177.584 -0.028 0.000 1.186 178 A CA 2.051 54.022 52.037 -0.109 0.000 0.624 178 A CB -1.242 17.718 19.000 -0.067 0.000 0.822 178 A HN 0.521 nan 8.150 nan 0.000 0.444 179 A N -0.289 122.528 122.820 -0.004 0.000 1.908 179 A HA 0.119 4.437 4.320 -0.003 0.000 0.218 179 A C 2.511 180.192 177.584 0.162 0.000 1.181 179 A CA 2.277 54.365 52.037 0.085 0.000 0.627 179 A CB -1.026 18.030 19.000 0.093 0.000 0.818 179 A HN 1.130 nan 8.150 nan 0.000 0.445 180 A N -0.181 122.704 122.820 0.109 0.000 1.902 180 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 180 A C 2.109 179.846 177.584 0.255 0.000 1.181 180 A CA 1.455 53.621 52.037 0.215 0.000 0.623 180 A CB -0.584 18.606 19.000 0.317 0.000 0.818 180 A HN 0.500 nan 8.150 nan 0.000 0.443 181 I N -0.185 120.473 120.570 0.146 0.000 2.226 181 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 181 I C 2.960 179.166 176.117 0.149 0.000 1.100 181 I CA 0.997 62.396 61.300 0.165 0.000 1.374 181 I CB -0.329 37.706 38.000 0.058 0.000 1.057 181 I HN 0.366 nan 8.210 nan 0.000 0.413 182 A N 0.124 123.008 122.820 0.106 0.000 1.940 182 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 182 A C 1.948 179.395 177.584 -0.228 0.000 1.176 182 A CA 1.666 53.693 52.037 -0.018 0.000 0.631 182 A CB -0.942 17.923 19.000 -0.224 0.000 0.814 182 A HN 0.487 nan 8.150 nan 0.000 0.446 183 Y N -0.627 119.653 120.300 -0.032 0.000 2.490 183 Y HA 0.324 4.872 4.550 -0.003 0.000 0.281 183 Y C 1.784 177.702 175.900 0.030 0.000 1.174 183 Y CA 0.263 58.344 58.100 -0.030 0.000 1.295 183 Y CB -0.152 38.290 38.460 -0.030 0.000 1.062 183 Y HN 0.456 nan 8.280 nan 0.000 0.522 184 G N 0.535 109.438 108.800 0.172 0.000 2.198 184 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.260 184 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.260 184 G C 0.878 175.855 174.900 0.128 0.000 1.025 184 G CA 0.596 45.781 45.100 0.142 0.000 0.769 184 G HN 0.482 nan 8.290 nan 0.000 0.507 185 L N 0.214 121.536 121.223 0.164 0.000 2.291 185 L HA 0.030 4.368 4.340 -0.003 0.000 0.214 185 L C 2.527 179.404 176.870 0.012 0.000 1.120 185 L CA 1.443 56.343 54.840 0.101 0.000 0.799 185 L CB -0.311 41.828 42.059 0.133 0.000 0.925 185 L HN 0.484 nan 8.230 nan 0.000 0.446 186 D N -0.712 119.703 120.400 0.024 0.000 2.347 186 D HA -0.127 4.511 4.640 -0.003 0.000 0.213 186 D C 1.513 177.778 176.300 -0.059 0.000 0.985 186 D CA 0.568 54.493 54.000 -0.125 0.000 0.879 186 D CB -0.052 40.671 40.800 -0.128 0.000 0.919 186 D HN 0.156 nan 8.370 nan 0.000 0.526 187 K N 0.515 120.915 120.400 0.001 0.000 2.374 187 K HA 0.120 4.438 4.320 -0.003 0.000 0.196 187 K C 0.355 176.952 176.600 -0.006 0.000 1.023 187 K CA -0.085 56.205 56.287 0.004 0.000 1.103 187 K CB 0.700 33.220 32.500 0.033 0.000 0.848 187 K HN 0.179 nan 8.250 nan 0.000 0.528 188 K N 2.220 122.609 120.400 -0.018 0.000 2.228 188 K HA 0.136 4.454 4.320 -0.003 0.000 0.284 188 K C -0.305 176.266 176.600 -0.049 0.000 1.088 188 K CA -0.136 56.135 56.287 -0.027 0.000 0.941 188 K CB 0.589 33.070 32.500 -0.031 0.000 1.158 188 K HN -0.227 nan 8.250 nan 0.000 0.438 189 V N 2.592 122.484 119.914 -0.036 0.000 2.585 189 V HA 0.299 4.417 4.120 -0.003 0.000 0.296 189 V C 1.074 177.139 176.094 -0.048 0.000 1.035 189 V CA 0.522 62.797 62.300 -0.041 0.000 1.084 189 V CB 0.651 32.458 31.823 -0.026 0.000 0.953 189 V HN 1.075 nan 8.190 nan 0.000 0.483 190 G N 3.286 112.051 108.800 -0.059 0.000 2.373 190 G HA2 0.512 4.470 3.960 -0.003 0.000 0.250 190 G HA3 0.512 4.470 3.960 -0.003 0.000 0.250 190 G C -0.541 174.310 174.900 -0.082 0.000 1.304 190 G CA -0.127 44.934 45.100 -0.064 0.000 0.948 190 G HN 1.049 nan 8.290 nan 0.000 0.474 191 A N -0.362 122.399 122.820 -0.098 0.000 2.296 191 A HA 0.667 4.985 4.320 -0.003 0.000 0.264 191 A C 0.666 178.157 177.584 -0.154 0.000 1.097 191 A CA 0.648 52.625 52.037 -0.100 0.000 0.811 191 A CB 0.178 19.134 19.000 -0.074 0.000 1.072 191 A HN 1.014 nan 8.150 nan 0.000 0.495 192 E N 0.050 120.180 120.200 -0.116 0.000 2.608 192 E HA -0.011 4.337 4.350 -0.003 0.000 0.259 192 E C -0.389 176.086 176.600 -0.208 0.000 0.951 192 E CA 0.509 56.839 56.400 -0.117 0.000 0.945 192 E CB 0.261 29.934 29.700 -0.045 0.000 0.916 192 E HN 0.453 nan 8.360 nan 0.000 0.477 193 R N 4.044 124.427 120.500 -0.195 0.000 2.387 193 R HA 0.281 4.619 4.340 -0.003 0.000 0.314 193 R C -0.784 175.561 176.300 0.075 0.000 0.958 193 R CA -0.663 55.308 56.100 -0.214 0.000 0.846 193 R CB 1.078 31.258 30.300 -0.201 0.000 1.147 193 R HN 0.524 nan 8.270 nan 0.000 0.447 194 N N 1.289 120.219 118.700 0.384 0.000 2.419 194 N HA 0.278 5.016 4.740 -0.003 0.000 0.264 194 N C -1.100 174.512 175.510 0.171 0.000 1.031 194 N CA -0.433 52.757 53.050 0.232 0.000 0.951 194 N CB 1.808 40.404 38.487 0.182 0.000 1.101 194 N HN 0.128 nan 8.380 nan 0.000 0.488 195 V N 3.004 122.987 119.914 0.115 0.000 2.487 195 V HA 0.353 4.471 4.120 -0.003 0.000 0.298 195 V C -0.418 175.720 176.094 0.074 0.000 1.028 195 V CA -0.820 61.529 62.300 0.081 0.000 0.860 195 V CB 1.742 33.626 31.823 0.102 0.000 0.991 195 V HN 0.527 nan 8.190 nan 0.000 0.427 196 L N 5.916 127.161 121.223 0.036 0.000 2.287 196 L HA 0.604 4.942 4.340 -0.003 0.000 0.287 196 L C -0.813 176.097 176.870 0.066 0.000 1.022 196 L CA -0.333 54.550 54.840 0.072 0.000 0.814 196 L CB 0.865 42.994 42.059 0.116 0.000 1.217 196 L HN 0.454 nan 8.230 nan 0.000 0.420 197 I N 5.488 126.110 120.570 0.087 0.000 2.321 197 I HA 0.206 4.375 4.170 -0.003 0.000 0.291 197 I C -0.633 175.575 176.117 0.150 0.000 0.998 197 I CA -0.175 61.182 61.300 0.094 0.000 1.227 197 I CB 1.039 39.072 38.000 0.055 0.000 1.368 197 I HN 0.520 nan 8.210 nan 0.000 0.466 198 F N 6.529 126.510 119.950 0.052 0.000 2.347 198 F HA 0.377 4.902 4.527 -0.004 0.000 0.366 198 F C -0.301 175.595 175.800 0.160 0.000 1.107 198 F CA -0.534 57.544 58.000 0.130 0.000 1.058 198 F CB 0.622 39.712 39.000 0.150 0.000 1.236 198 F HN 0.371 nan 8.300 nan 0.000 0.456 199 D N 6.840 127.242 120.400 0.003 0.000 2.454 199 D HA 0.229 4.867 4.640 -0.003 0.000 0.247 199 D C -1.761 174.627 176.300 0.147 0.000 1.129 199 D CA -0.308 53.742 54.000 0.083 0.000 0.877 199 D CB 1.191 42.008 40.800 0.029 0.000 1.082 199 D HN 0.496 nan 8.370 nan 0.000 0.537 200 L N 4.300 125.644 121.223 0.200 0.000 2.295 200 L HA 0.723 5.061 4.340 -0.003 0.000 0.281 200 L C 0.425 177.397 176.870 0.171 0.000 1.018 200 L CA -0.202 54.766 54.840 0.213 0.000 0.841 200 L CB 1.265 43.414 42.059 0.151 0.000 1.218 200 L HN 0.387 nan 8.230 nan 0.000 0.424 201 G N 2.367 111.253 108.800 0.144 0.000 2.849 201 G HA2 0.417 4.375 3.960 -0.003 0.000 0.174 201 G HA3 0.417 4.375 3.960 -0.003 0.000 0.174 201 G C 0.643 175.605 174.900 0.103 0.000 1.370 201 G CA -0.037 45.135 45.100 0.120 0.000 1.040 201 G HN 0.681 nan 8.290 nan 0.000 0.582 202 G N -1.343 107.531 108.800 0.123 0.000 2.494 202 G HA2 0.333 4.291 3.960 -0.003 0.000 0.216 202 G HA3 0.333 4.291 3.960 -0.003 0.000 0.216 202 G C 1.116 176.056 174.900 0.067 0.000 1.140 202 G CA 1.417 46.589 45.100 0.120 0.000 0.801 202 G HN 1.065 nan 8.290 nan 0.000 0.536 203 G N -0.837 108.010 108.800 0.078 0.000 2.797 203 G HA2 0.360 4.318 3.960 -0.003 0.000 0.209 203 G HA3 0.360 4.318 3.960 -0.003 0.000 0.209 203 G C 0.377 175.299 174.900 0.036 0.000 1.080 203 G CA 0.922 46.056 45.100 0.056 0.000 0.897 203 G HN 0.676 nan 8.290 nan 0.000 0.641 204 T N -1.931 112.664 114.554 0.069 0.000 2.900 204 T HA 0.662 5.011 4.350 -0.003 0.000 0.295 204 T C -1.729 173.070 174.700 0.164 0.000 1.044 204 T CA -0.882 61.271 62.100 0.088 0.000 0.995 204 T CB 2.631 71.555 68.868 0.092 0.000 1.072 204 T HN 0.124 nan 8.240 nan 0.000 0.473 205 F N 2.186 122.116 119.950 -0.033 0.000 2.427 205 F HA 0.608 5.134 4.527 -0.003 0.000 0.348 205 F C -1.324 174.424 175.800 -0.087 0.000 1.125 205 F CA -1.591 56.359 58.000 -0.084 0.000 0.989 205 F CB 1.181 40.126 39.000 -0.091 0.000 1.165 205 F HN 0.623 nan 8.300 nan 0.000 0.442 206 D N 5.929 126.088 120.400 -0.402 0.000 2.629 206 D HA 0.401 5.039 4.640 -0.003 0.000 0.250 206 D C -1.068 174.887 176.300 -0.576 0.000 1.126 206 D CA -0.179 53.568 54.000 -0.421 0.000 0.852 206 D CB 2.885 43.631 40.800 -0.090 0.000 1.335 206 D HN 0.228 nan 8.370 nan 0.000 0.518 207 V N 1.688 121.256 119.914 -0.576 0.000 2.417 207 V HA 0.460 4.578 4.120 -0.003 0.000 0.291 207 V C 0.004 176.015 176.094 -0.137 0.000 1.024 207 V CA -0.370 61.723 62.300 -0.345 0.000 0.861 207 V CB 1.759 33.384 31.823 -0.330 0.000 0.985 207 V HN 0.472 nan 8.190 nan 0.000 0.436 208 S N 5.307 120.982 115.700 -0.043 0.000 2.538 208 S HA 0.687 5.155 4.470 -0.003 0.000 0.288 208 S C -0.628 174.001 174.600 0.049 0.000 1.108 208 S CA -0.458 57.746 58.200 0.007 0.000 0.971 208 S CB 1.607 64.812 63.200 0.008 0.000 1.041 208 S HN 0.537 nan 8.310 nan 0.000 0.483 209 I N 3.763 124.370 120.570 0.062 0.000 2.362 209 I HA 0.411 4.579 4.170 -0.003 0.000 0.289 209 I C -0.898 175.274 176.117 0.092 0.000 0.994 209 I CA -0.536 60.815 61.300 0.085 0.000 1.158 209 I CB 1.020 39.075 38.000 0.092 0.000 1.315 209 I HN 0.334 nan 8.210 nan 0.000 0.451 210 L N 5.469 126.760 121.223 0.114 0.000 2.334 210 L HA 0.625 4.963 4.340 -0.003 0.000 0.273 210 L C 0.174 177.119 176.870 0.124 0.000 1.013 210 L CA -0.721 54.207 54.840 0.147 0.000 0.816 210 L CB 2.065 44.267 42.059 0.238 0.000 1.278 210 L HN 0.543 nan 8.230 nan 0.000 0.431 211 T N -0.557 114.058 114.554 0.102 0.000 2.823 211 T HA 0.753 5.101 4.350 -0.003 0.000 0.279 211 T C -0.503 174.183 174.700 -0.023 0.000 0.998 211 T CA -0.555 61.574 62.100 0.049 0.000 0.994 211 T CB 1.370 70.263 68.868 0.041 0.000 0.960 211 T HN 0.363 nan 8.240 nan 0.000 0.448 212 I N 2.173 122.672 120.570 -0.117 0.000 2.382 212 I HA 0.476 4.645 4.170 -0.003 0.000 0.286 212 I C -0.010 175.988 176.117 -0.200 0.000 1.002 212 I CA -0.601 60.522 61.300 -0.295 0.000 1.135 212 I CB 1.677 39.391 38.000 -0.477 0.000 1.288 212 I HN 0.732 nan 8.210 nan 0.000 0.448 213 E N 5.916 126.013 120.200 -0.171 0.000 2.246 213 E HA 0.219 4.567 4.350 -0.003 0.000 0.266 213 E C -1.125 175.409 176.600 -0.110 0.000 0.880 213 E CA -0.527 55.803 56.400 -0.116 0.000 0.762 213 E CB 1.066 30.725 29.700 -0.068 0.000 1.180 213 E HN 0.572 nan 8.360 nan 0.000 0.416 214 D N 3.486 123.827 120.400 -0.099 0.000 2.708 214 D HA -0.217 4.421 4.640 -0.003 0.000 0.236 214 D C 0.775 177.017 176.300 -0.098 0.000 1.146 214 D CA 1.565 55.517 54.000 -0.080 0.000 0.662 214 D CB -1.398 39.370 40.800 -0.052 0.000 1.059 214 D HN 0.980 nan 8.370 nan 0.000 0.428 215 G N -1.146 107.561 108.800 -0.154 0.000 2.189 215 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.267 215 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.267 215 G C 0.342 175.104 174.900 -0.230 0.000 0.975 215 G CA 0.438 45.425 45.100 -0.190 0.000 0.644 215 G HN 0.508 nan 8.290 nan 0.000 0.537 216 I N 1.128 121.589 120.570 -0.183 0.000 2.371 216 I HA 0.490 4.658 4.170 -0.003 0.000 0.290 216 I C 0.435 176.455 176.117 -0.162 0.000 1.028 216 I CA -1.473 59.770 61.300 -0.095 0.000 1.345 216 I CB 0.010 37.993 38.000 -0.028 0.000 1.407 216 I HN -0.053 nan 8.210 nan 0.000 0.501 217 F N 4.736 124.690 119.950 0.007 0.000 2.396 217 F HA 0.350 4.875 4.527 -0.003 0.000 0.343 217 F C 0.921 176.729 175.800 0.014 0.000 1.104 217 F CA -0.081 57.926 58.000 0.012 0.000 1.161 217 F CB 0.940 39.948 39.000 0.012 0.000 1.146 217 F HN 0.368 nan 8.300 nan 0.000 0.522 218 E N 2.189 122.506 120.200 0.196 0.000 2.275 218 E HA 0.287 4.635 4.350 -0.003 0.000 0.270 218 E C -1.232 175.445 176.600 0.127 0.000 0.882 218 E CA -0.698 55.780 56.400 0.130 0.000 0.758 218 E CB 2.634 32.380 29.700 0.077 0.000 1.195 218 E HN 0.208 nan 8.360 nan 0.000 0.419 219 V N 4.764 124.738 119.914 0.101 0.000 2.427 219 V HA 0.039 4.157 4.120 -0.003 0.000 0.268 219 V C 1.275 177.412 176.094 0.071 0.000 1.046 219 V CA -0.008 62.342 62.300 0.083 0.000 0.970 219 V CB 0.556 32.416 31.823 0.062 0.000 1.001 219 V HN 0.456 nan 8.190 nan 0.000 0.476 220 K N 2.796 123.239 120.400 0.072 0.000 2.166 220 K HA 0.156 4.474 4.320 -0.003 0.000 0.201 220 K C 0.792 177.425 176.600 0.055 0.000 1.052 220 K CA 0.804 57.128 56.287 0.062 0.000 0.969 220 K CB 0.314 32.854 32.500 0.066 0.000 0.761 220 K HN 0.796 nan 8.250 nan 0.000 0.459 221 S N -0.397 115.336 115.700 0.055 0.000 2.565 221 S HA 0.518 4.986 4.470 -0.003 0.000 0.269 221 S C -0.672 173.950 174.600 0.037 0.000 1.153 221 S CA -0.766 57.461 58.200 0.044 0.000 0.835 221 S CB 2.085 65.311 63.200 0.043 0.000 1.122 221 S HN 0.148 nan 8.310 nan 0.000 0.462 222 T N -1.222 113.347 114.554 0.024 0.000 2.900 222 T HA 0.949 5.298 4.350 -0.003 0.000 0.303 222 T C -0.328 174.350 174.700 -0.037 0.000 1.142 222 T CA -0.311 61.791 62.100 0.004 0.000 1.007 222 T CB 1.180 70.080 68.868 0.052 0.000 1.156 222 T HN 2.058 nan 8.240 nan 0.000 0.490 223 A N 0.265 123.024 122.820 -0.101 0.000 2.557 223 A HA 1.076 5.394 4.320 -0.003 0.000 0.292 223 A C 0.132 177.551 177.584 -0.274 0.000 1.139 223 A CA -0.216 51.736 52.037 -0.143 0.000 0.665 223 A CB 0.950 19.889 19.000 -0.103 0.000 1.285 223 A HN 2.471 nan 8.150 nan 0.000 0.433 224 G N -0.839 107.801 108.800 -0.266 0.000 2.302 224 G HA2 0.462 4.420 3.960 -0.003 0.000 0.276 224 G HA3 0.462 4.420 3.960 -0.003 0.000 0.276 224 G C -2.235 172.601 174.900 -0.107 0.000 1.316 224 G CA 0.211 45.085 45.100 -0.377 0.000 0.988 224 G HN 1.288 nan 8.290 nan 0.000 0.479 225 D N -0.319 120.077 120.400 -0.007 0.000 2.616 225 D HA 0.497 5.135 4.640 -0.003 0.000 0.238 225 D C 1.503 177.844 176.300 0.068 0.000 1.354 225 D CA 0.419 54.470 54.000 0.084 0.000 0.970 225 D CB 1.274 42.188 40.800 0.192 0.000 1.369 225 D HN 0.700 nan 8.370 nan 0.000 0.585 226 T N -0.066 114.499 114.554 0.017 0.000 3.098 226 T HA -0.055 4.293 4.350 -0.003 0.000 0.266 226 T C 0.771 175.322 174.700 -0.249 0.000 1.145 226 T CA 0.874 62.928 62.100 -0.077 0.000 1.092 226 T CB -0.176 68.628 68.868 -0.108 0.000 0.908 226 T HN 0.459 nan 8.240 nan 0.000 0.526 227 H N -0.300 118.807 119.070 0.061 0.000 2.651 227 H HA 0.495 5.049 4.556 -0.003 0.000 0.241 227 H C -1.012 174.332 175.328 0.026 0.000 1.225 227 H CA -0.633 55.444 56.048 0.049 0.000 0.942 227 H CB 0.556 30.340 29.762 0.037 0.000 1.996 227 H HN 0.223 nan 8.280 nan 0.000 0.600 228 L N 0.629 121.910 121.223 0.096 0.000 2.439 228 L HA 0.698 5.036 4.340 -0.003 0.000 0.270 228 L C -0.321 176.534 176.870 -0.024 0.000 0.972 228 L CA -0.144 54.718 54.840 0.037 0.000 0.836 228 L CB 1.777 43.895 42.059 0.098 0.000 1.255 228 L HN 0.313 nan 8.230 nan 0.000 0.404 229 G N 1.956 110.633 108.800 -0.206 0.000 2.490 229 G HA2 0.389 4.347 3.960 -0.003 0.000 0.308 229 G HA3 0.389 4.347 3.960 -0.003 0.000 0.308 229 G C 0.304 174.811 174.900 -0.655 0.000 1.286 229 G CA -0.080 44.861 45.100 -0.265 0.000 0.825 229 G HN 0.823 nan 8.290 nan 0.000 0.479 230 G N -0.423 108.176 108.800 -0.335 0.000 2.475 230 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.220 230 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.220 230 G C 1.346 176.131 174.900 -0.192 0.000 1.125 230 G CA 1.936 46.903 45.100 -0.222 0.000 0.755 230 G HN 0.728 nan 8.290 nan 0.000 0.565 231 E N 1.215 121.332 120.200 -0.139 0.000 2.085 231 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 231 E C 1.976 178.519 176.600 -0.096 0.000 0.994 231 E CA 1.684 58.049 56.400 -0.059 0.000 0.801 231 E CB -0.315 29.370 29.700 -0.025 0.000 0.743 231 E HN 0.454 nan 8.360 nan 0.000 0.453 232 D N -0.726 119.526 120.400 -0.247 0.000 2.144 232 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 232 D C 1.679 177.969 176.300 -0.016 0.000 0.984 232 D CA 1.030 54.925 54.000 -0.176 0.000 0.834 232 D CB -0.196 40.465 40.800 -0.232 0.000 0.955 232 D HN 0.300 nan 8.370 nan 0.000 0.465 233 F N 1.914 121.928 119.950 0.106 0.000 2.186 233 F HA -0.065 4.460 4.527 -0.003 0.000 0.299 233 F C 2.151 178.073 175.800 0.203 0.000 1.090 233 F CA 0.388 58.474 58.000 0.143 0.000 1.307 233 F CB -1.005 38.194 39.000 0.331 0.000 1.019 233 F HN -0.168 nan 8.300 nan 0.000 0.489 234 D N 0.248 120.830 120.400 0.304 0.000 2.117 234 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 234 D C 1.916 178.318 176.300 0.171 0.000 0.987 234 D CA 1.088 55.225 54.000 0.228 0.000 0.829 234 D CB -0.566 40.322 40.800 0.147 0.000 0.961 234 D HN 0.164 nan 8.370 nan 0.000 0.460 235 N N 0.765 119.532 118.700 0.112 0.000 2.069 235 N HA -0.116 4.622 4.740 -0.003 0.000 0.191 235 N C 1.772 177.333 175.510 0.085 0.000 1.031 235 N CA 0.712 53.809 53.050 0.078 0.000 0.852 235 N CB -0.133 38.376 38.487 0.036 0.000 1.018 235 N HN 0.148 nan 8.380 nan 0.000 0.423 236 R N 0.620 121.174 120.500 0.090 0.000 2.081 236 R HA 0.015 4.353 4.340 -0.003 0.000 0.235 236 R C 2.210 178.551 176.300 0.069 0.000 1.131 236 R CA 0.888 57.017 56.100 0.048 0.000 0.960 236 R CB -0.588 29.707 30.300 -0.009 0.000 0.856 236 R HN 0.411 nan 8.270 nan 0.000 0.436 237 M N -0.041 119.642 119.600 0.139 0.000 2.132 237 M HA -0.124 4.354 4.480 -0.003 0.000 0.263 237 M C 2.375 178.814 176.300 0.232 0.000 1.065 237 M CA 1.274 56.674 55.300 0.166 0.000 1.122 237 M CB -0.333 32.449 32.600 0.304 0.000 1.365 237 M HN -0.129 nan 8.290 nan 0.000 0.411 238 V N 1.213 121.260 119.914 0.222 0.000 2.261 238 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 238 V C 1.757 177.938 176.094 0.146 0.000 1.047 238 V CA 2.229 64.653 62.300 0.205 0.000 1.015 238 V CB -1.022 30.876 31.823 0.125 0.000 0.642 238 V HN 0.536 nan 8.190 nan 0.000 0.446 239 N N -0.671 118.086 118.700 0.095 0.000 2.104 239 N HA -0.270 4.468 4.740 -0.003 0.000 0.190 239 N C 1.883 177.426 175.510 0.055 0.000 1.024 239 N CA 1.531 54.614 53.050 0.056 0.000 0.853 239 N CB -0.306 38.204 38.487 0.038 0.000 1.008 239 N HN 0.688 nan 8.380 nan 0.000 0.424 240 H N 0.222 119.256 119.070 -0.059 0.000 2.319 240 H HA -0.118 4.436 4.556 -0.004 0.000 0.299 240 H C 1.494 176.763 175.328 -0.099 0.000 1.092 240 H CA 1.807 57.763 56.048 -0.153 0.000 1.302 240 H CB -0.217 29.355 29.762 -0.315 0.000 1.373 240 H HN 0.147 nan 8.280 nan 0.000 0.497 241 F N -0.125 119.839 119.950 0.023 0.000 2.293 241 F HA 0.036 4.562 4.527 -0.002 0.000 0.297 241 F C 2.423 178.180 175.800 -0.073 0.000 1.089 241 F CA 0.610 58.616 58.000 0.010 0.000 1.377 241 F CB -0.408 38.721 39.000 0.216 0.000 1.051 241 F HN 0.207 nan 8.300 nan 0.000 0.511 242 I N -0.192 120.429 120.570 0.084 0.000 2.163 242 I HA -0.339 3.829 4.170 -0.003 0.000 0.243 242 I C 2.617 178.745 176.117 0.017 0.000 1.085 242 I CA 1.344 62.633 61.300 -0.018 0.000 1.347 242 I CB -0.682 37.292 38.000 -0.044 0.000 1.044 242 I HN 0.096 nan 8.210 nan 0.000 0.408 243 A N 0.157 122.979 122.820 0.003 0.000 1.902 243 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 243 A C 2.304 179.894 177.584 0.009 0.000 1.181 243 A CA 1.912 53.946 52.037 -0.005 0.000 0.623 243 A CB -0.664 18.319 19.000 -0.028 0.000 0.818 243 A HN 0.510 nan 8.150 nan 0.000 0.443 244 E N -1.221 118.980 120.200 0.000 0.000 2.058 244 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 244 E C 1.809 178.493 176.600 0.140 0.000 0.997 244 E CA 1.483 57.926 56.400 0.072 0.000 0.801 244 E CB -0.312 29.487 29.700 0.164 0.000 0.746 244 E HN 0.581 nan 8.360 nan 0.000 0.450 245 F N 1.404 121.351 119.950 -0.006 0.000 2.161 245 F HA -0.167 4.357 4.527 -0.004 0.000 0.300 245 F C 2.387 178.193 175.800 0.009 0.000 1.089 245 F CA 1.749 59.731 58.000 -0.029 0.000 1.282 245 F CB 0.006 38.837 39.000 -0.282 0.000 1.010 245 F HN -0.071 nan 8.300 nan 0.000 0.485 246 K N 0.045 120.553 120.400 0.179 0.000 2.002 246 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 246 K C 2.294 178.905 176.600 0.018 0.000 1.048 246 K CA 1.587 57.932 56.287 0.097 0.000 0.930 246 K CB -0.108 32.425 32.500 0.056 0.000 0.714 246 K HN 0.203 nan 8.250 nan 0.000 0.438 247 R N 0.332 120.829 120.500 -0.004 0.000 2.081 247 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 247 R C 2.423 178.667 176.300 -0.094 0.000 1.131 247 R CA 1.480 57.560 56.100 -0.034 0.000 0.960 247 R CB -0.148 30.138 30.300 -0.023 0.000 0.856 247 R HN 0.162 nan 8.270 nan 0.000 0.436 248 K N -0.175 120.120 120.400 -0.176 0.000 2.076 248 K HA -0.116 4.202 4.320 -0.003 0.000 0.204 248 K C 1.051 177.344 176.600 -0.513 0.000 1.051 248 K CA 1.429 57.491 56.287 -0.375 0.000 0.949 248 K CB 0.157 32.351 32.500 -0.511 0.000 0.726 248 K HN 0.313 nan 8.250 nan 0.000 0.443 249 H N -1.027 117.894 119.070 -0.248 0.000 2.827 249 H HA 0.223 4.778 4.556 -0.003 0.000 0.269 249 H C -0.412 174.871 175.328 -0.076 0.000 1.031 249 H CA -0.200 55.708 56.048 -0.234 0.000 1.202 249 H CB 0.920 30.362 29.762 -0.532 0.000 1.511 249 H HN -0.010 nan 8.280 nan 0.000 0.517 250 K N 0.670 121.093 120.400 0.037 0.000 3.129 250 K HA -0.180 4.138 4.320 -0.003 0.000 0.273 250 K C -0.987 175.683 176.600 0.118 0.000 1.123 250 K CA 0.537 56.862 56.287 0.063 0.000 0.800 250 K CB -1.277 31.251 32.500 0.047 0.000 1.238 250 K HN 0.362 nan 8.250 nan 0.000 0.492 251 K N 0.001 120.508 120.400 0.178 0.000 2.464 251 K HA 0.317 4.635 4.320 -0.003 0.000 0.253 251 K C -1.286 175.393 176.600 0.133 0.000 0.933 251 K CA -1.101 55.318 56.287 0.220 0.000 0.801 251 K CB 1.982 34.726 32.500 0.407 0.000 1.271 251 K HN 0.001 nan 8.250 nan 0.000 0.430 252 D N 3.130 123.516 120.400 -0.023 0.000 2.349 252 D HA 0.179 4.817 4.640 -0.003 0.000 0.232 252 D C 0.612 176.642 176.300 -0.450 0.000 1.071 252 D CA -0.618 53.295 54.000 -0.145 0.000 0.832 252 D CB 0.991 41.754 40.800 -0.061 0.000 1.086 252 D HN 0.595 nan 8.370 nan 0.000 0.504 253 I N 0.725 120.906 120.570 -0.647 0.000 3.684 253 I HA 0.052 4.220 4.170 -0.003 0.000 0.304 253 I C 1.233 177.107 176.117 -0.404 0.000 1.278 253 I CA -0.164 60.566 61.300 -0.951 0.000 1.272 253 I CB 0.173 37.556 38.000 -1.028 0.000 1.029 253 I HN 0.026 nan 8.210 nan 0.000 0.458 254 S N 1.726 117.279 115.700 -0.245 0.000 2.402 254 S HA -0.132 4.336 4.470 -0.003 0.000 0.233 254 S C 1.607 176.170 174.600 -0.061 0.000 1.030 254 S CA 1.596 59.724 58.200 -0.121 0.000 1.003 254 S CB -0.264 62.890 63.200 -0.077 0.000 0.813 254 S HN 0.584 nan 8.310 nan 0.000 0.477 255 E N 1.015 121.192 120.200 -0.037 0.000 2.479 255 E HA 0.134 4.482 4.350 -0.003 0.000 0.193 255 E C 0.170 176.797 176.600 0.046 0.000 1.049 255 E CA -0.055 56.354 56.400 0.014 0.000 0.870 255 E CB -0.250 29.468 29.700 0.031 0.000 0.944 255 E HN 0.273 nan 8.360 nan 0.000 0.492 256 N N 1.785 120.518 118.700 0.054 0.000 2.500 256 N HA 0.034 4.772 4.740 -0.003 0.000 0.236 256 N C 0.622 176.154 175.510 0.037 0.000 1.022 256 N CA -0.078 53.026 53.050 0.089 0.000 0.935 256 N CB 0.892 39.513 38.487 0.223 0.000 1.147 256 N HN -0.302 nan 8.380 nan 0.000 0.512 257 K N 2.426 122.848 120.400 0.036 0.000 2.063 257 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 257 K C 1.773 178.386 176.600 0.022 0.000 1.048 257 K CA 1.100 57.405 56.287 0.029 0.000 0.928 257 K CB -0.106 32.421 32.500 0.044 0.000 0.713 257 K HN 0.512 nan 8.250 nan 0.000 0.442 258 R N 0.141 120.657 120.500 0.026 0.000 2.073 258 R HA -0.107 4.231 4.340 -0.003 0.000 0.234 258 R C 2.074 178.376 176.300 0.004 0.000 1.134 258 R CA 1.575 57.685 56.100 0.017 0.000 0.952 258 R CB -0.311 30.000 30.300 0.019 0.000 0.850 258 R HN 0.206 nan 8.270 nan 0.000 0.433 259 A N 0.249 123.074 122.820 0.008 0.000 1.877 259 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 259 A C 2.282 179.824 177.584 -0.070 0.000 1.186 259 A CA 1.693 53.715 52.037 -0.025 0.000 0.620 259 A CB -0.642 18.363 19.000 0.008 0.000 0.822 259 A HN 0.241 nan 8.150 nan 0.000 0.443 260 V N 0.343 120.220 119.914 -0.062 0.000 2.343 260 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 260 V C 2.713 178.791 176.094 -0.026 0.000 1.051 260 V CA 2.356 64.621 62.300 -0.058 0.000 1.036 260 V CB -0.861 30.937 31.823 -0.041 0.000 0.654 260 V HN 0.665 nan 8.190 nan 0.000 0.451 261 R N 0.916 121.408 120.500 -0.013 0.000 2.081 261 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 261 R C 2.283 178.575 176.300 -0.014 0.000 1.131 261 R CA 1.637 57.732 56.100 -0.008 0.000 0.960 261 R CB -0.642 29.656 30.300 -0.003 0.000 0.856 261 R HN 0.458 nan 8.270 nan 0.000 0.436 262 R N -0.187 120.301 120.500 -0.020 0.000 2.081 262 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 262 R C 2.183 178.470 176.300 -0.020 0.000 1.131 262 R CA 1.413 57.500 56.100 -0.022 0.000 0.960 262 R CB -0.636 29.651 30.300 -0.022 0.000 0.856 262 R HN 0.176 nan 8.270 nan 0.000 0.436 263 L N 1.335 122.541 121.223 -0.028 0.000 2.046 263 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 263 L C 2.411 179.305 176.870 0.040 0.000 1.077 263 L CA 1.737 56.573 54.840 -0.008 0.000 0.747 263 L CB -0.469 41.564 42.059 -0.043 0.000 0.896 263 L HN 0.018 nan 8.230 nan 0.000 0.432 264 R N -1.271 119.249 120.500 0.033 0.000 2.073 264 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 264 R C 2.034 178.359 176.300 0.042 0.000 1.134 264 R CA 2.068 58.199 56.100 0.052 0.000 0.952 264 R CB -0.504 29.815 30.300 0.031 0.000 0.850 264 R HN 0.420 nan 8.270 nan 0.000 0.433 265 T N 0.713 115.274 114.554 0.012 0.000 2.684 265 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 265 T C 1.837 176.541 174.700 0.005 0.000 1.036 265 T CA 1.553 63.653 62.100 -0.000 0.000 1.148 265 T CB -0.388 68.469 68.868 -0.020 0.000 0.863 265 T HN 0.498 nan 8.240 nan 0.000 0.436 266 A N 0.468 123.289 122.820 0.001 0.000 1.902 266 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 266 A C 2.731 180.330 177.584 0.026 0.000 1.181 266 A CA 1.581 53.610 52.037 -0.013 0.000 0.623 266 A CB -1.315 17.658 19.000 -0.044 0.000 0.818 266 A HN 0.638 nan 8.150 nan 0.000 0.443 267 C N -1.093 118.260 119.300 0.088 0.000 2.453 267 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 267 C C 2.669 177.722 174.990 0.105 0.000 1.262 267 C CA 1.180 60.298 59.018 0.167 0.000 1.718 267 C CB -1.119 26.770 27.740 0.248 0.000 2.031 267 C HN 0.773 nan 8.230 nan 0.000 0.480 268 E N 0.700 120.949 120.200 0.081 0.000 2.085 268 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 268 E C 2.438 179.045 176.600 0.012 0.000 0.994 268 E CA 1.130 57.566 56.400 0.060 0.000 0.801 268 E CB -0.218 29.519 29.700 0.062 0.000 0.743 268 E HN 0.546 nan 8.360 nan 0.000 0.453 269 R N 0.096 120.597 120.500 0.002 0.000 2.073 269 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 269 R C 2.242 178.516 176.300 -0.042 0.000 1.134 269 R CA 1.385 57.472 56.100 -0.023 0.000 0.952 269 R CB -0.322 29.963 30.300 -0.024 0.000 0.850 269 R HN 0.185 nan 8.270 nan 0.000 0.433 270 A N 1.592 124.391 122.820 -0.034 0.000 1.877 270 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 270 A C 2.120 179.617 177.584 -0.146 0.000 1.186 270 A CA 1.718 53.724 52.037 -0.052 0.000 0.620 270 A CB -0.621 18.386 19.000 0.013 0.000 0.822 270 A HN 0.450 nan 8.150 nan 0.000 0.443 271 K N -0.322 119.960 120.400 -0.197 0.000 2.059 271 K HA -0.238 4.080 4.320 -0.003 0.000 0.212 271 K C 2.274 178.703 176.600 -0.285 0.000 1.050 271 K CA 1.863 57.894 56.287 -0.427 0.000 0.927 271 K CB -0.241 32.110 32.500 -0.248 0.000 0.714 271 K HN 0.475 nan 8.250 nan 0.000 0.447 272 R N -0.330 120.088 120.500 -0.137 0.000 2.081 272 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 272 R C 2.404 178.647 176.300 -0.095 0.000 1.131 272 R CA 1.893 57.937 56.100 -0.093 0.000 0.960 272 R CB -0.455 29.806 30.300 -0.065 0.000 0.856 272 R HN 0.290 nan 8.270 nan 0.000 0.436 273 T N 1.690 116.187 114.554 -0.095 0.000 2.788 273 T HA -0.060 4.288 4.350 -0.003 0.000 0.268 273 T C 1.761 176.412 174.700 -0.082 0.000 1.044 273 T CA 0.934 62.990 62.100 -0.074 0.000 1.139 273 T CB -0.094 68.738 68.868 -0.060 0.000 0.867 273 T HN 0.153 nan 8.240 nan 0.000 0.454 274 L N 1.045 122.189 121.223 -0.133 0.000 2.450 274 L HA -0.032 4.306 4.340 -0.003 0.000 0.224 274 L C 2.504 179.324 176.870 -0.083 0.000 1.149 274 L CA 0.542 55.308 54.840 -0.124 0.000 0.816 274 L CB -0.472 41.443 42.059 -0.240 0.000 0.932 274 L HN 0.225 nan 8.230 nan 0.000 0.449 275 S N -0.726 114.923 115.700 -0.086 0.000 2.453 275 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 275 S C 1.908 176.489 174.600 -0.032 0.000 1.005 275 S CA 1.276 59.448 58.200 -0.047 0.000 0.949 275 S CB 0.069 63.242 63.200 -0.044 0.000 0.774 275 S HN 0.632 nan 8.310 nan 0.000 0.510 276 S N -1.089 114.590 115.700 -0.034 0.000 2.632 276 S HA 0.359 4.828 4.470 -0.003 0.000 0.237 276 S C 0.348 174.938 174.600 -0.018 0.000 1.037 276 S CA -0.443 57.743 58.200 -0.023 0.000 1.009 276 S CB 0.501 63.687 63.200 -0.023 0.000 0.974 276 S HN 0.156 nan 8.310 nan 0.000 0.544 277 S N 1.092 116.779 115.700 -0.020 0.000 2.599 277 S HA 0.538 5.006 4.470 -0.003 0.000 0.287 277 S C 0.689 175.286 174.600 -0.005 0.000 1.105 277 S CA 0.071 58.264 58.200 -0.012 0.000 0.899 277 S CB 1.673 64.864 63.200 -0.015 0.000 1.100 277 S HN 0.384 nan 8.310 nan 0.000 0.482 278 T N 0.232 114.789 114.554 0.004 0.000 3.129 278 T HA 0.254 4.602 4.350 -0.003 0.000 0.251 278 T C 0.289 175.002 174.700 0.022 0.000 1.117 278 T CA 0.377 62.487 62.100 0.016 0.000 1.034 278 T CB -0.429 68.450 68.868 0.017 0.000 0.968 278 T HN 0.709 nan 8.240 nan 0.000 0.526 279 Q N -0.140 119.669 119.800 0.014 0.000 2.575 279 Q HA 0.762 5.100 4.340 -0.003 0.000 0.290 279 Q C -1.858 174.147 176.000 0.009 0.000 0.963 279 Q CA -1.144 54.673 55.803 0.022 0.000 0.783 279 Q CB 1.345 30.100 28.738 0.028 0.000 1.467 279 Q HN 0.252 nan 8.270 nan 0.000 0.402 280 A N 0.784 123.615 122.820 0.019 0.000 2.520 280 A HA 0.797 5.115 4.320 -0.003 0.000 0.298 280 A C -1.100 176.490 177.584 0.009 0.000 1.051 280 A CA -0.689 51.350 52.037 0.003 0.000 0.690 280 A CB 2.064 21.055 19.000 -0.015 0.000 1.281 280 A HN 0.639 nan 8.150 nan 0.000 0.402 281 S N 1.353 117.042 115.700 -0.019 0.000 2.585 281 S HA 0.654 5.122 4.470 -0.003 0.000 0.277 281 S C -0.263 174.273 174.600 -0.107 0.000 1.241 281 S CA -0.435 57.735 58.200 -0.050 0.000 1.041 281 S CB 0.685 63.860 63.200 -0.041 0.000 0.987 281 S HN 0.498 nan 8.310 nan 0.000 0.512 282 I N 2.698 123.147 120.570 -0.201 0.000 2.406 282 I HA 0.395 4.563 4.170 -0.003 0.000 0.290 282 I C -0.161 175.695 176.117 -0.434 0.000 0.999 282 I CA -0.332 60.784 61.300 -0.306 0.000 1.124 282 I CB 1.404 39.112 38.000 -0.487 0.000 1.289 282 I HN 0.708 nan 8.210 nan 0.000 0.441 283 E N 7.651 127.567 120.200 -0.473 0.000 2.373 283 E HA 0.521 4.869 4.350 -0.003 0.000 0.251 283 E C -1.089 175.122 176.600 -0.649 0.000 0.923 283 E CA -0.292 55.553 56.400 -0.924 0.000 0.798 283 E CB 2.349 31.642 29.700 -0.678 0.000 1.303 283 E HN 0.431 nan 8.360 nan 0.000 0.412 284 I N 2.016 122.239 120.570 -0.578 0.000 2.439 284 I HA 0.253 4.421 4.170 -0.003 0.000 0.285 284 I C -0.582 175.552 176.117 0.030 0.000 1.021 284 I CA -1.007 60.196 61.300 -0.162 0.000 1.091 284 I CB 1.675 39.670 38.000 -0.009 0.000 1.242 284 I HN 0.254 nan 8.210 nan 0.000 0.439 285 D N 4.347 124.811 120.400 0.107 0.000 2.351 285 D HA 0.051 4.689 4.640 -0.003 0.000 0.251 285 D C 0.692 177.071 176.300 0.132 0.000 1.137 285 D CA 0.509 54.630 54.000 0.201 0.000 0.879 285 D CB 1.408 42.306 40.800 0.162 0.000 1.181 285 D HN 0.616 nan 8.370 nan 0.000 0.448 286 S N 1.479 117.266 115.700 0.146 0.000 3.608 286 S HA -0.213 4.255 4.470 -0.003 0.000 0.382 286 S C 0.996 175.646 174.600 0.083 0.000 0.945 286 S CA -0.084 58.175 58.200 0.099 0.000 1.256 286 S CB -0.965 62.269 63.200 0.058 0.000 0.913 286 S HN 0.477 nan 8.310 nan 0.000 0.518 287 L N 1.522 122.814 121.223 0.116 0.000 2.046 287 L HA 0.283 4.621 4.340 -0.003 0.000 0.208 287 L C 0.441 177.342 176.870 0.052 0.000 1.077 287 L CA 2.137 57.003 54.840 0.042 0.000 0.747 287 L CB -0.076 41.975 42.059 -0.014 0.000 0.896 287 L HN 0.777 nan 8.230 nan 0.000 0.432 288 Y N -0.293 119.955 120.300 -0.086 0.000 2.358 288 Y HA 0.279 4.827 4.550 -0.003 0.000 0.324 288 Y C -0.120 175.790 175.900 0.017 0.000 1.123 288 Y CA -1.399 56.643 58.100 -0.097 0.000 1.067 288 Y CB 0.767 39.057 38.460 -0.283 0.000 1.230 288 Y HN 0.310 nan 8.280 nan 0.000 0.429 289 E N 3.943 123.912 120.200 -0.384 0.000 2.328 289 E HA -0.275 4.073 4.350 -0.003 0.000 0.233 289 E C 1.054 177.612 176.600 -0.071 0.000 1.219 289 E CA 1.118 57.360 56.400 -0.264 0.000 0.717 289 E CB -1.273 28.244 29.700 -0.306 0.000 1.210 289 E HN 1.301 nan 8.360 nan 0.000 0.381 290 G N -0.396 108.385 108.800 -0.032 0.000 2.184 290 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.264 290 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.264 290 G C 0.295 175.223 174.900 0.047 0.000 0.975 290 G CA 0.360 45.466 45.100 0.009 0.000 0.642 290 G HN 0.411 nan 8.290 nan 0.000 0.536 291 I N 1.905 122.525 120.570 0.083 0.000 2.325 291 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 291 I C -0.143 176.094 176.117 0.200 0.000 1.019 291 I CA -0.877 60.476 61.300 0.089 0.000 1.302 291 I CB 0.821 38.818 38.000 -0.004 0.000 1.401 291 I HN -0.066 nan 8.210 nan 0.000 0.485 292 D N 5.607 126.130 120.400 0.206 0.000 2.372 292 D HA 0.112 4.750 4.640 -0.003 0.000 0.243 292 D C -0.699 175.900 176.300 0.499 0.000 1.121 292 D CA 0.347 54.550 54.000 0.339 0.000 0.898 292 D CB 1.010 42.001 40.800 0.318 0.000 1.202 292 D HN 0.214 nan 8.370 nan 0.000 0.428 293 F N 2.884 123.014 119.950 0.299 0.000 2.532 293 F HA 0.259 4.783 4.527 -0.004 0.000 0.365 293 F C -1.602 174.252 175.800 0.090 0.000 1.112 293 F CA -0.841 57.307 58.000 0.247 0.000 1.082 293 F CB 0.222 39.348 39.000 0.209 0.000 1.319 293 F HN 0.120 nan 8.300 nan 0.000 0.457 294 Y N 3.641 123.796 120.300 -0.242 0.000 2.328 294 Y HA 0.593 5.141 4.550 -0.003 0.000 0.333 294 Y C 0.486 176.144 175.900 -0.403 0.000 0.958 294 Y CA -0.466 57.469 58.100 -0.274 0.000 1.167 294 Y CB 1.928 40.323 38.460 -0.109 0.000 1.151 294 Y HN 0.569 nan 8.280 nan 0.000 0.470 295 T N 1.064 115.380 114.554 -0.396 0.000 2.626 295 T HA 0.755 5.103 4.350 -0.003 0.000 0.299 295 T C -1.154 173.448 174.700 -0.164 0.000 1.181 295 T CA -0.344 61.572 62.100 -0.308 0.000 1.053 295 T CB 0.923 69.489 68.868 -0.503 0.000 1.566 295 T HN 0.550 nan 8.240 nan 0.000 0.486 296 S N 0.024 115.714 115.700 -0.016 0.000 2.671 296 S HA 0.857 5.325 4.470 -0.003 0.000 0.277 296 S C -1.490 173.254 174.600 0.240 0.000 1.165 296 S CA -0.800 57.443 58.200 0.071 0.000 0.822 296 S CB 1.540 64.771 63.200 0.052 0.000 1.150 296 S HN 0.961 nan 8.310 nan 0.000 0.479 297 I N 1.449 122.152 120.570 0.221 0.000 2.692 297 I HA 0.531 4.699 4.170 -0.003 0.000 0.293 297 I C -0.458 175.733 176.117 0.124 0.000 1.200 297 I CA -0.380 61.057 61.300 0.228 0.000 1.036 297 I CB 2.321 40.514 38.000 0.323 0.000 1.258 297 I HN 1.083 nan 8.210 nan 0.000 0.421 298 T N 2.812 117.424 114.554 0.096 0.000 2.899 298 T HA 0.321 4.670 4.350 -0.003 0.000 0.284 298 T C 1.066 175.822 174.700 0.094 0.000 1.004 298 T CA -0.442 61.702 62.100 0.073 0.000 1.043 298 T CB 1.631 70.533 68.868 0.056 0.000 1.013 298 T HN 0.820 nan 8.240 nan 0.000 0.518 299 R N 0.821 121.373 120.500 0.087 0.000 2.081 299 R HA -0.092 4.247 4.340 -0.003 0.000 0.235 299 R C 2.472 178.861 176.300 0.149 0.000 1.131 299 R CA 1.519 57.700 56.100 0.136 0.000 0.960 299 R CB -1.027 29.329 30.300 0.092 0.000 0.856 299 R HN 0.847 nan 8.270 nan 0.000 0.436 300 A N 1.119 123.986 122.820 0.079 0.000 1.908 300 A HA -0.225 4.094 4.320 -0.003 0.000 0.218 300 A C 2.168 179.759 177.584 0.013 0.000 1.181 300 A CA 1.707 53.769 52.037 0.043 0.000 0.627 300 A CB -0.546 18.467 19.000 0.023 0.000 0.818 300 A HN 0.298 nan 8.150 nan 0.000 0.445 301 R N -0.908 119.599 120.500 0.012 0.000 2.081 301 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 301 R C 1.759 178.001 176.300 -0.096 0.000 1.131 301 R CA 1.860 57.923 56.100 -0.062 0.000 0.960 301 R CB -1.119 29.136 30.300 -0.075 0.000 0.856 301 R HN 0.498 nan 8.270 nan 0.000 0.436 302 F N 1.549 121.422 119.950 -0.129 0.000 2.095 302 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 302 F C 1.696 177.430 175.800 -0.109 0.000 1.104 302 F CA 2.091 60.025 58.000 -0.110 0.000 1.232 302 F CB -0.323 38.668 39.000 -0.016 0.000 0.987 302 F HN 0.163 nan 8.300 nan 0.000 0.475 303 E N -0.036 120.065 120.200 -0.165 0.000 2.077 303 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 303 E C 2.104 178.505 176.600 -0.333 0.000 0.989 303 E CA 1.693 57.975 56.400 -0.197 0.000 0.800 303 E CB -0.286 29.433 29.700 0.032 0.000 0.746 303 E HN 0.572 nan 8.360 nan 0.000 0.452 304 E N 0.704 120.766 120.200 -0.230 0.000 2.077 304 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 304 E C 2.102 178.531 176.600 -0.285 0.000 0.989 304 E CA 0.769 57.042 56.400 -0.211 0.000 0.800 304 E CB -0.063 29.555 29.700 -0.137 0.000 0.746 304 E HN 0.205 nan 8.360 nan 0.000 0.452 305 L N 0.436 121.452 121.223 -0.345 0.000 2.265 305 L HA -0.170 4.168 4.340 -0.003 0.000 0.215 305 L C 0.948 177.568 176.870 -0.416 0.000 1.117 305 L CA 1.048 55.686 54.840 -0.337 0.000 0.782 305 L CB -0.152 41.704 42.059 -0.338 0.000 0.914 305 L HN 0.132 nan 8.230 nan 0.000 0.441 306 N N -1.558 116.735 118.700 -0.679 0.000 2.197 306 N HA 0.186 4.925 4.740 -0.003 0.000 0.228 306 N C 1.470 176.411 175.510 -0.949 0.000 1.212 306 N CA 0.398 52.870 53.050 -0.963 0.000 0.883 306 N CB 0.595 37.993 38.487 -1.815 0.000 1.107 306 N HN 0.100 nan 8.380 nan 0.000 0.519 307 A N 1.569 124.060 122.820 -0.549 0.000 1.908 307 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 307 A C 1.899 179.358 177.584 -0.209 0.000 1.181 307 A CA 2.009 53.852 52.037 -0.324 0.000 0.627 307 A CB -0.422 18.468 19.000 -0.184 0.000 0.818 307 A HN 0.472 nan 8.150 nan 0.000 0.445 308 D N 0.501 120.790 120.400 -0.185 0.000 2.117 308 D HA -0.168 4.470 4.640 -0.003 0.000 0.197 308 D C 1.881 178.141 176.300 -0.066 0.000 0.987 308 D CA 1.454 55.397 54.000 -0.097 0.000 0.829 308 D CB -0.819 39.934 40.800 -0.078 0.000 0.961 308 D HN 0.489 nan 8.370 nan 0.000 0.460 309 L N -0.886 120.267 121.223 -0.117 0.000 2.093 309 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 309 L C 2.702 179.648 176.870 0.127 0.000 1.085 309 L CA 0.742 55.593 54.840 0.017 0.000 0.755 309 L CB -0.464 41.664 42.059 0.114 0.000 0.904 309 L HN -0.106 nan 8.230 nan 0.000 0.435 310 F N 0.366 120.237 119.950 -0.133 0.000 2.084 310 F HA -0.158 4.367 4.527 -0.003 0.000 0.296 310 F C 2.821 178.567 175.800 -0.090 0.000 1.111 310 F CA 1.246 59.144 58.000 -0.170 0.000 1.224 310 F CB -1.016 37.833 39.000 -0.251 0.000 0.991 310 F HN 0.004 nan 8.300 nan 0.000 0.471 311 R N 0.375 120.953 120.500 0.130 0.000 2.115 311 R HA -0.073 4.265 4.340 -0.003 0.000 0.230 311 R C 2.400 178.739 176.300 0.065 0.000 1.111 311 R CA 1.192 57.337 56.100 0.074 0.000 0.976 311 R CB -0.770 29.558 30.300 0.045 0.000 0.870 311 R HN 0.333 nan 8.270 nan 0.000 0.445 312 G N -0.297 108.539 108.800 0.060 0.000 2.479 312 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.220 312 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.220 312 G C 1.379 176.326 174.900 0.079 0.000 1.115 312 G CA 1.227 46.364 45.100 0.063 0.000 0.757 312 G HN 0.554 nan 8.290 nan 0.000 0.560 313 T N -0.513 114.064 114.554 0.039 0.000 2.929 313 T HA 0.046 4.394 4.350 -0.003 0.000 0.271 313 T C 2.276 177.119 174.700 0.239 0.000 1.085 313 T CA 0.717 62.810 62.100 -0.012 0.000 1.125 313 T CB -0.214 68.477 68.868 -0.295 0.000 0.874 313 T HN 0.238 nan 8.240 nan 0.000 0.494 314 L N 0.883 122.172 121.223 0.110 0.000 2.291 314 L HA 0.062 4.400 4.340 -0.003 0.000 0.214 314 L C 2.568 179.419 176.870 -0.031 0.000 1.120 314 L CA 1.302 56.111 54.840 -0.052 0.000 0.799 314 L CB -0.631 41.362 42.059 -0.110 0.000 0.925 314 L HN 0.328 nan 8.230 nan 0.000 0.446 315 D N 0.773 121.216 120.400 0.071 0.000 2.084 315 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 315 D C -0.608 175.735 176.300 0.072 0.000 0.990 315 D CA 1.331 55.376 54.000 0.075 0.000 0.826 315 D CB -0.663 40.185 40.800 0.081 0.000 0.971 315 D HN 0.092 nan 8.370 nan 0.000 0.453 316 P HA -0.092 nan 4.420 nan 0.000 0.220 316 P C 1.554 178.855 177.300 0.001 0.000 1.148 316 P CA 0.659 63.781 63.100 0.037 0.000 0.803 316 P CB 0.110 31.805 31.700 -0.008 0.000 0.782 317 V N 0.357 120.285 119.914 0.024 0.000 2.295 317 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 317 V C 2.277 178.374 176.094 0.006 0.000 1.049 317 V CA 1.899 64.184 62.300 -0.024 0.000 1.024 317 V CB -1.162 30.521 31.823 -0.233 0.000 0.648 317 V HN 0.198 nan 8.190 nan 0.000 0.447 318 E N 0.078 120.285 120.200 0.012 0.000 2.085 318 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 318 E C 2.289 178.942 176.600 0.089 0.000 0.994 318 E CA 1.531 58.009 56.400 0.130 0.000 0.801 318 E CB -0.214 29.579 29.700 0.155 0.000 0.743 318 E HN 0.563 nan 8.360 nan 0.000 0.453 319 K N 1.021 121.454 120.400 0.055 0.000 2.032 319 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 319 K C 2.206 178.828 176.600 0.038 0.000 1.048 319 K CA 1.324 57.634 56.287 0.039 0.000 0.927 319 K CB -0.162 32.350 32.500 0.021 0.000 0.712 319 K HN 0.083 nan 8.250 nan 0.000 0.441 320 A N 1.421 124.260 122.820 0.032 0.000 1.908 320 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 320 A C 2.169 179.796 177.584 0.070 0.000 1.181 320 A CA 1.469 53.530 52.037 0.039 0.000 0.627 320 A CB -0.639 18.378 19.000 0.027 0.000 0.818 320 A HN 0.359 nan 8.150 nan 0.000 0.445 321 L N -1.153 120.129 121.223 0.099 0.000 2.046 321 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 321 L C 2.908 179.827 176.870 0.082 0.000 1.077 321 L CA 1.436 56.345 54.840 0.115 0.000 0.747 321 L CB -0.429 41.725 42.059 0.159 0.000 0.896 321 L HN 0.353 nan 8.230 nan 0.000 0.432 322 R N -0.175 120.367 120.500 0.070 0.000 2.081 322 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 322 R C 1.865 178.192 176.300 0.044 0.000 1.131 322 R CA 1.569 57.700 56.100 0.052 0.000 0.960 322 R CB -0.411 29.916 30.300 0.046 0.000 0.856 322 R HN 0.362 nan 8.270 nan 0.000 0.436 323 D N 0.478 120.904 120.400 0.043 0.000 2.178 323 D HA -0.074 4.564 4.640 -0.003 0.000 0.202 323 D C 1.566 177.891 176.300 0.042 0.000 0.974 323 D CA 1.193 55.215 54.000 0.037 0.000 0.841 323 D CB -0.095 40.723 40.800 0.031 0.000 0.953 323 D HN 0.222 nan 8.370 nan 0.000 0.478 324 A N 0.325 123.176 122.820 0.051 0.000 2.167 324 A HA -0.056 4.262 4.320 -0.003 0.000 0.214 324 A C 0.754 178.369 177.584 0.052 0.000 1.151 324 A CA 0.327 52.397 52.037 0.056 0.000 0.735 324 A CB -0.312 18.730 19.000 0.070 0.000 0.802 324 A HN 0.190 nan 8.150 nan 0.000 0.467 325 K N -1.439 118.989 120.400 0.048 0.000 3.150 325 K HA -0.153 4.165 4.320 -0.003 0.000 0.267 325 K C -1.053 175.574 176.600 0.044 0.000 1.028 325 K CA 0.645 56.956 56.287 0.041 0.000 0.753 325 K CB -1.860 30.660 32.500 0.034 0.000 1.288 325 K HN 0.523 nan 8.250 nan 0.000 0.473 326 L N 0.050 121.306 121.223 0.055 0.000 2.381 326 L HA 0.367 4.705 4.340 -0.003 0.000 0.268 326 L C 0.425 177.330 176.870 0.058 0.000 0.997 326 L CA -1.018 53.856 54.840 0.057 0.000 0.818 326 L CB 1.639 43.742 42.059 0.073 0.000 1.310 326 L HN 0.087 nan 8.230 nan 0.000 0.416 327 D N 1.954 122.378 120.400 0.040 0.000 2.339 327 D HA 0.021 4.659 4.640 -0.003 0.000 0.245 327 D C 0.824 177.159 176.300 0.059 0.000 1.115 327 D CA -0.231 53.786 54.000 0.027 0.000 0.917 327 D CB 1.573 42.374 40.800 0.002 0.000 1.192 327 D HN 0.646 nan 8.370 nan 0.000 0.428 328 K N 0.342 120.765 120.400 0.038 0.000 2.152 328 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 328 K C 1.598 178.312 176.600 0.190 0.000 1.048 328 K CA 1.600 57.960 56.287 0.121 0.000 0.933 328 K CB -0.252 32.124 32.500 -0.206 0.000 0.721 328 K HN 0.281 nan 8.250 nan 0.000 0.447 329 S N 0.553 116.288 115.700 0.058 0.000 2.507 329 S HA -0.109 4.359 4.470 -0.003 0.000 0.235 329 S C 1.617 176.200 174.600 -0.027 0.000 0.988 329 S CA 0.630 58.847 58.200 0.028 0.000 0.944 329 S CB -0.124 63.070 63.200 -0.009 0.000 0.762 329 S HN 0.470 nan 8.310 nan 0.000 0.526 330 Q N 0.114 119.898 119.800 -0.027 0.000 2.360 330 Q HA 0.297 4.635 4.340 -0.003 0.000 0.202 330 Q C -0.464 175.399 176.000 -0.228 0.000 0.915 330 Q CA -0.090 55.638 55.803 -0.125 0.000 0.943 330 Q CB 0.240 28.953 28.738 -0.041 0.000 1.064 330 Q HN 0.488 nan 8.270 nan 0.000 0.511 331 I N 0.951 121.458 120.570 -0.105 0.000 2.352 331 I HA 0.033 4.201 4.170 -0.003 0.000 0.290 331 I C 0.744 176.727 176.117 -0.224 0.000 1.036 331 I CA 0.278 61.516 61.300 -0.104 0.000 1.336 331 I CB 0.772 38.774 38.000 0.003 0.000 1.407 331 I HN 0.167 nan 8.210 nan 0.000 0.497 332 H N 3.334 122.384 119.070 -0.033 0.000 2.384 332 H HA 0.123 4.678 4.556 -0.003 0.000 0.300 332 H C -0.299 174.977 175.328 -0.087 0.000 1.057 332 H CA 0.851 56.871 56.048 -0.047 0.000 1.370 332 H CB 0.427 30.172 29.762 -0.030 0.000 1.417 332 H HN 0.506 nan 8.280 nan 0.000 0.527 333 D N 0.406 120.813 120.400 0.011 0.000 2.787 333 D HA 0.317 4.955 4.640 -0.003 0.000 0.246 333 D C -0.618 175.585 176.300 -0.160 0.000 1.150 333 D CA -0.332 53.620 54.000 -0.080 0.000 0.864 333 D CB 2.855 43.627 40.800 -0.047 0.000 1.481 333 D HN 0.071 nan 8.370 nan 0.000 0.509 334 I N 1.068 121.491 120.570 -0.245 0.000 2.378 334 I HA 0.340 4.508 4.170 -0.003 0.000 0.291 334 I C -0.345 175.637 176.117 -0.226 0.000 0.992 334 I CA -0.972 60.168 61.300 -0.267 0.000 1.154 334 I CB 2.053 39.796 38.000 -0.427 0.000 1.315 334 I HN -0.052 nan 8.210 nan 0.000 0.448 335 V N 6.942 126.768 119.914 -0.146 0.000 2.487 335 V HA 0.403 4.521 4.120 -0.003 0.000 0.298 335 V C -0.019 176.066 176.094 -0.015 0.000 1.028 335 V CA -0.631 61.562 62.300 -0.177 0.000 0.860 335 V CB 1.885 33.620 31.823 -0.146 0.000 0.991 335 V HN 0.492 nan 8.190 nan 0.000 0.427 336 L N 5.400 126.613 121.223 -0.016 0.000 2.290 336 L HA 0.627 4.965 4.340 -0.003 0.000 0.284 336 L C -0.508 176.444 176.870 0.138 0.000 1.078 336 L CA -0.299 54.603 54.840 0.103 0.000 0.815 336 L CB 1.442 43.536 42.059 0.058 0.000 1.162 336 L HN 0.388 nan 8.230 nan 0.000 0.435 337 V N 1.560 121.580 119.914 0.178 0.000 2.876 337 V HA 0.890 5.008 4.120 -0.003 0.000 0.312 337 V C 0.146 176.326 176.094 0.143 0.000 1.085 337 V CA -0.524 61.859 62.300 0.139 0.000 0.945 337 V CB 1.819 33.708 31.823 0.110 0.000 1.017 337 V HN 0.976 nan 8.190 nan 0.000 0.428 338 G N 2.204 111.067 108.800 0.106 0.000 2.895 338 G HA2 0.189 4.147 3.960 -0.003 0.000 0.686 338 G HA3 0.189 4.147 3.960 -0.003 0.000 0.686 338 G C 0.695 175.650 174.900 0.093 0.000 1.108 338 G CA -0.066 45.094 45.100 0.101 0.000 0.761 338 G HN 1.492 nan 8.290 nan 0.000 0.611 339 G N 0.306 109.140 108.800 0.057 0.000 2.450 339 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.220 339 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.220 339 G C 2.018 176.962 174.900 0.072 0.000 1.130 339 G CA 1.996 47.111 45.100 0.026 0.000 0.760 339 G HN 1.369 nan 8.290 nan 0.000 0.557 340 S N 0.310 116.090 115.700 0.134 0.000 2.447 340 S HA -0.099 4.369 4.470 -0.003 0.000 0.233 340 S C 2.506 177.193 174.600 0.145 0.000 1.006 340 S CA 1.532 59.857 58.200 0.207 0.000 0.957 340 S CB -0.293 63.118 63.200 0.353 0.000 0.773 340 S HN 0.715 nan 8.310 nan 0.000 0.507 341 T N 0.071 114.711 114.554 0.143 0.000 3.163 341 T HA 0.102 4.450 4.350 -0.003 0.000 0.260 341 T C 1.383 176.103 174.700 0.034 0.000 1.156 341 T CA 0.263 62.433 62.100 0.117 0.000 1.072 341 T CB -0.246 68.740 68.868 0.197 0.000 0.937 341 T HN 0.292 nan 8.240 nan 0.000 0.528 342 R N 0.381 120.899 120.500 0.029 0.000 2.235 342 R HA 0.260 4.599 4.340 -0.003 0.000 0.213 342 R C 0.443 176.727 176.300 -0.027 0.000 1.059 342 R CA 0.262 56.361 56.100 -0.000 0.000 0.997 342 R CB -0.378 29.922 30.300 0.001 0.000 0.884 342 R HN 0.468 nan 8.270 nan 0.000 0.462 343 I N 2.877 123.420 120.570 -0.045 0.000 2.581 343 I HA -0.017 4.151 4.170 -0.003 0.000 0.285 343 I C -1.494 174.542 176.117 -0.135 0.000 1.129 343 I CA -1.480 59.766 61.300 -0.091 0.000 1.397 343 I CB 0.871 38.751 38.000 -0.200 0.000 1.399 343 I HN -0.179 nan 8.210 nan 0.000 0.537 344 P HA -0.234 nan 4.420 nan 0.000 0.216 344 P C 1.542 178.775 177.300 -0.112 0.000 1.154 344 P CA 1.214 64.269 63.100 -0.075 0.000 0.865 344 P CB 0.197 31.878 31.700 -0.032 0.000 0.789 345 K N -0.250 120.063 120.400 -0.144 0.000 2.057 345 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 345 K C 1.954 178.397 176.600 -0.261 0.000 1.049 345 K CA 1.328 57.517 56.287 -0.164 0.000 0.931 345 K CB -1.087 31.348 32.500 -0.110 0.000 0.714 345 K HN -0.034 nan 8.250 nan 0.000 0.440 346 I N 1.261 121.573 120.570 -0.430 0.000 2.226 346 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 346 I C 2.206 178.155 176.117 -0.280 0.000 1.100 346 I CA 1.548 62.617 61.300 -0.385 0.000 1.374 346 I CB -1.069 36.698 38.000 -0.389 0.000 1.057 346 I HN 0.397 nan 8.210 nan 0.000 0.413 347 Q N 0.409 120.080 119.800 -0.216 0.000 2.050 347 Q HA -0.251 4.087 4.340 -0.003 0.000 0.202 347 Q C 2.284 178.206 176.000 -0.130 0.000 0.980 347 Q CA 1.604 57.304 55.803 -0.172 0.000 0.840 347 Q CB -0.207 28.463 28.738 -0.113 0.000 0.898 347 Q HN 0.447 nan 8.270 nan 0.000 0.424 348 K N 1.051 121.389 120.400 -0.103 0.000 2.032 348 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 348 K C 2.090 178.662 176.600 -0.046 0.000 1.048 348 K CA 1.060 57.311 56.287 -0.060 0.000 0.927 348 K CB -0.133 32.338 32.500 -0.047 0.000 0.712 348 K HN 0.123 nan 8.250 nan 0.000 0.441 349 L N 0.767 121.947 121.223 -0.071 0.000 2.012 349 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 349 L C 2.570 179.432 176.870 -0.013 0.000 1.073 349 L CA 0.868 55.686 54.840 -0.037 0.000 0.748 349 L CB -0.433 41.593 42.059 -0.056 0.000 0.891 349 L HN 0.272 nan 8.230 nan 0.000 0.431 350 L N -0.466 120.687 121.223 -0.116 0.000 2.056 350 L HA -0.236 4.102 4.340 -0.003 0.000 0.207 350 L C 2.569 179.539 176.870 0.166 0.000 1.078 350 L CA 1.711 56.504 54.840 -0.078 0.000 0.749 350 L CB -0.517 41.288 42.059 -0.423 0.000 0.901 350 L HN 0.270 nan 8.230 nan 0.000 0.433 351 Q N -0.898 118.941 119.800 0.065 0.000 2.084 351 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 351 Q C 1.740 177.820 176.000 0.133 0.000 0.978 351 Q CA 1.967 57.834 55.803 0.107 0.000 0.844 351 Q CB -0.031 28.720 28.738 0.022 0.000 0.898 351 Q HN 0.508 nan 8.270 nan 0.000 0.426 352 D N -0.125 120.326 120.400 0.085 0.000 2.123 352 D HA -0.181 4.457 4.640 -0.003 0.000 0.196 352 D C 1.454 177.793 176.300 0.065 0.000 0.992 352 D CA 0.970 55.006 54.000 0.060 0.000 0.833 352 D CB -0.386 40.437 40.800 0.038 0.000 0.954 352 D HN 0.304 nan 8.370 nan 0.000 0.455 353 F N 0.031 119.945 119.950 -0.059 0.000 2.161 353 F HA -0.156 4.368 4.527 -0.004 0.000 0.300 353 F C 1.296 176.920 175.800 -0.293 0.000 1.089 353 F CA 1.085 58.977 58.000 -0.181 0.000 1.282 353 F CB -0.111 38.749 39.000 -0.233 0.000 1.010 353 F HN -0.161 nan 8.300 nan 0.000 0.485 354 F N 1.259 121.267 119.950 0.098 0.000 2.713 354 F HA 0.198 4.723 4.527 -0.002 0.000 0.294 354 F C 1.078 176.851 175.800 -0.046 0.000 1.152 354 F CA 0.106 58.111 58.000 0.008 0.000 1.385 354 F CB -1.256 37.794 39.000 0.083 0.000 0.981 354 F HN 0.083 nan 8.300 nan 0.000 0.514 355 N N 0.749 119.465 118.700 0.028 0.000 2.721 355 N HA -0.240 4.498 4.740 -0.003 0.000 0.249 355 N C 1.119 176.650 175.510 0.035 0.000 1.072 355 N CA 0.341 53.393 53.050 0.003 0.000 0.710 355 N CB -0.875 37.596 38.487 -0.027 0.000 0.993 355 N HN 0.711 nan 8.380 nan 0.000 0.547 356 G N -0.004 108.830 108.800 0.057 0.000 2.176 356 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.253 356 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.253 356 G C -0.001 174.920 174.900 0.035 0.000 0.979 356 G CA 0.648 45.770 45.100 0.038 0.000 0.641 356 G HN 0.662 nan 8.290 nan 0.000 0.530 357 K N 1.059 121.495 120.400 0.061 0.000 2.489 357 K HA 0.230 4.548 4.320 -0.003 0.000 0.278 357 K C 0.352 176.939 176.600 -0.021 0.000 1.000 357 K CA -0.134 56.163 56.287 0.016 0.000 1.012 357 K CB 0.315 32.821 32.500 0.010 0.000 0.903 357 K HN 0.157 nan 8.250 nan 0.000 0.485 358 E N 3.374 123.550 120.200 -0.041 0.000 2.392 358 E HA 0.061 4.409 4.350 -0.003 0.000 0.264 358 E C -0.186 176.355 176.600 -0.098 0.000 1.024 358 E CA 0.030 56.397 56.400 -0.055 0.000 0.903 358 E CB 0.565 30.239 29.700 -0.043 0.000 0.963 358 E HN 0.430 nan 8.360 nan 0.000 0.432 359 L N 2.399 123.561 121.223 -0.101 0.000 2.334 359 L HA 0.322 4.660 4.340 -0.003 0.000 0.275 359 L C 0.595 177.369 176.870 -0.160 0.000 1.036 359 L CA -0.810 53.943 54.840 -0.144 0.000 0.807 359 L CB 0.870 42.853 42.059 -0.126 0.000 1.231 359 L HN 0.173 nan 8.230 nan 0.000 0.438 360 N N 3.143 121.685 118.700 -0.264 0.000 2.402 360 N HA 0.091 4.829 4.740 -0.003 0.000 0.252 360 N C 0.120 175.459 175.510 -0.285 0.000 1.118 360 N CA 0.007 52.806 53.050 -0.419 0.000 0.945 360 N CB 0.962 38.890 38.487 -0.932 0.000 1.147 360 N HN 0.651 nan 8.380 nan 0.000 0.495 361 K N -1.140 119.236 120.400 -0.040 0.000 2.582 361 K HA 0.066 4.384 4.320 -0.003 0.000 0.204 361 K C 0.955 177.634 176.600 0.133 0.000 1.221 361 K CA -0.260 56.070 56.287 0.072 0.000 1.048 361 K CB -0.049 32.455 32.500 0.006 0.000 1.011 361 K HN 0.212 nan 8.250 nan 0.000 0.597 362 S N 0.887 116.700 115.700 0.189 0.000 2.447 362 S HA 0.029 4.497 4.470 -0.003 0.000 0.233 362 S C 0.935 175.551 174.600 0.027 0.000 1.006 362 S CA 0.086 58.347 58.200 0.102 0.000 0.957 362 S CB -0.614 62.644 63.200 0.098 0.000 0.773 362 S HN 0.337 nan 8.310 nan 0.000 0.507 363 I N 3.117 123.685 120.570 -0.004 0.000 2.325 363 I HA 0.176 4.344 4.170 -0.003 0.000 0.291 363 I C -0.409 175.697 176.117 -0.018 0.000 1.019 363 I CA -0.747 60.456 61.300 -0.161 0.000 1.302 363 I CB 0.422 38.070 38.000 -0.586 0.000 1.401 363 I HN 0.050 nan 8.210 nan 0.000 0.485 364 N N 8.946 127.641 118.700 -0.008 0.000 2.236 364 N HA -0.079 4.659 4.740 -0.003 0.000 0.274 364 N C -1.671 173.856 175.510 0.029 0.000 1.339 364 N CA -0.594 52.465 53.050 0.014 0.000 0.845 364 N CB 0.339 38.832 38.487 0.009 0.000 1.091 364 N HN 0.368 nan 8.380 nan 0.000 0.489 365 P HA -0.126 nan 4.420 nan 0.000 0.218 365 P C 0.649 177.984 177.300 0.058 0.000 1.149 365 P CA 1.078 64.221 63.100 0.072 0.000 0.817 365 P CB 0.193 31.942 31.700 0.081 0.000 0.785 366 D N -0.599 119.820 120.400 0.032 0.000 2.378 366 D HA -0.126 4.512 4.640 -0.003 0.000 0.227 366 D C 1.163 177.480 176.300 0.028 0.000 1.012 366 D CA 0.803 54.814 54.000 0.018 0.000 0.905 366 D CB -0.644 40.135 40.800 -0.035 0.000 0.895 366 D HN 0.288 nan 8.370 nan 0.000 0.532 367 E N -0.410 119.813 120.200 0.038 0.000 2.490 367 E HA 0.294 4.642 4.350 -0.003 0.000 0.209 367 E C 1.838 178.492 176.600 0.089 0.000 0.971 367 E CA 0.241 56.676 56.400 0.060 0.000 0.988 367 E CB 0.528 30.265 29.700 0.063 0.000 1.029 367 E HN 0.253 nan 8.360 nan 0.000 0.496 368 A N 1.135 123.991 122.820 0.059 0.000 1.933 368 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 368 A C 2.375 180.005 177.584 0.076 0.000 1.175 368 A CA 1.120 53.179 52.037 0.036 0.000 0.628 368 A CB -0.563 18.475 19.000 0.063 0.000 0.814 368 A HN 0.097 nan 8.150 nan 0.000 0.444 369 V N -0.186 119.766 119.914 0.063 0.000 2.261 369 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 369 V C 3.079 179.205 176.094 0.053 0.000 1.047 369 V CA 2.015 64.339 62.300 0.040 0.000 1.015 369 V CB -1.280 30.550 31.823 0.012 0.000 0.642 369 V HN 0.613 nan 8.190 nan 0.000 0.446 370 A N -1.166 121.691 122.820 0.061 0.000 1.933 370 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 370 A C 2.148 179.781 177.584 0.083 0.000 1.175 370 A CA 2.096 54.165 52.037 0.053 0.000 0.628 370 A CB -0.799 18.226 19.000 0.041 0.000 0.814 370 A HN 0.615 nan 8.150 nan 0.000 0.444 371 Y N 0.741 121.031 120.300 -0.018 0.000 2.053 371 Y HA -0.171 4.377 4.550 -0.003 0.000 0.277 371 Y C 2.588 178.483 175.900 -0.008 0.000 1.159 371 Y CA 1.701 59.790 58.100 -0.019 0.000 1.125 371 Y CB -0.956 37.471 38.460 -0.055 0.000 0.969 371 Y HN 0.239 nan 8.280 nan 0.000 0.492 372 G N -0.593 108.372 108.800 0.274 0.000 2.440 372 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.218 372 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.218 372 G C 1.844 176.777 174.900 0.054 0.000 1.154 372 G CA 1.242 46.430 45.100 0.146 0.000 0.767 372 G HN 0.638 nan 8.290 nan 0.000 0.552 373 A N 1.131 123.969 122.820 0.029 0.000 1.940 373 A HA 0.227 4.545 4.320 -0.003 0.000 0.219 373 A C 2.821 180.401 177.584 -0.007 0.000 1.176 373 A CA 2.326 54.361 52.037 -0.004 0.000 0.631 373 A CB -0.768 18.227 19.000 -0.009 0.000 0.814 373 A HN 0.823 nan 8.150 nan 0.000 0.446 374 A N -0.581 122.240 122.820 0.001 0.000 1.902 374 A HA 0.001 4.319 4.320 -0.003 0.000 0.217 374 A C 2.236 179.816 177.584 -0.006 0.000 1.181 374 A CA 1.777 53.811 52.037 -0.005 0.000 0.623 374 A CB -0.951 18.027 19.000 -0.036 0.000 0.818 374 A HN 0.391 nan 8.150 nan 0.000 0.443 375 V N -0.191 119.716 119.914 -0.011 0.000 2.295 375 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 375 V C 2.766 178.765 176.094 -0.158 0.000 1.049 375 V CA 2.403 64.638 62.300 -0.110 0.000 1.024 375 V CB -0.763 31.057 31.823 -0.003 0.000 0.648 375 V HN 0.671 nan 8.190 nan 0.000 0.447 376 Q N 0.385 120.140 119.800 -0.075 0.000 2.084 376 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 376 Q C 2.158 178.113 176.000 -0.075 0.000 0.978 376 Q CA 2.162 57.924 55.803 -0.069 0.000 0.844 376 Q CB -0.708 28.002 28.738 -0.047 0.000 0.898 376 Q HN 0.603 nan 8.270 nan 0.000 0.426 377 A N 0.211 122.995 122.820 -0.060 0.000 1.908 377 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 377 A C 2.287 179.831 177.584 -0.065 0.000 1.181 377 A CA 2.041 54.050 52.037 -0.047 0.000 0.627 377 A CB -1.208 17.778 19.000 -0.024 0.000 0.818 377 A HN 0.501 nan 8.150 nan 0.000 0.445 378 A N 0.050 122.806 122.820 -0.107 0.000 1.883 378 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 378 A C 2.130 179.611 177.584 -0.172 0.000 1.186 378 A CA 1.629 53.572 52.037 -0.157 0.000 0.624 378 A CB -0.674 18.110 19.000 -0.359 0.000 0.822 378 A HN 0.519 nan 8.150 nan 0.000 0.444 379 I N -0.791 119.664 120.570 -0.192 0.000 2.163 379 I HA -0.232 3.936 4.170 -0.003 0.000 0.243 379 I C 2.143 178.212 176.117 -0.079 0.000 1.085 379 I CA 0.886 62.104 61.300 -0.136 0.000 1.347 379 I CB -0.350 37.580 38.000 -0.115 0.000 1.044 379 I HN 0.198 nan 8.210 nan 0.000 0.408 380 L N 0.613 121.797 121.223 -0.064 0.000 2.201 380 L HA -0.128 4.210 4.340 -0.003 0.000 0.212 380 L C 2.485 179.335 176.870 -0.034 0.000 1.105 380 L CA 1.819 56.635 54.840 -0.040 0.000 0.775 380 L CB -1.094 40.945 42.059 -0.033 0.000 0.913 380 L HN 0.352 nan 8.230 nan 0.000 0.440 381 S N -1.770 113.907 115.700 -0.039 0.000 2.605 381 S HA 0.301 4.769 4.470 -0.003 0.000 0.217 381 S C 1.393 175.977 174.600 -0.027 0.000 0.958 381 S CA 0.185 58.368 58.200 -0.027 0.000 0.919 381 S CB -0.105 63.082 63.200 -0.022 0.000 0.780 381 S HN 0.473 nan 8.310 nan 0.000 0.507 382 G N 1.543 110.321 108.800 -0.036 0.000 2.221 382 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.265 382 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.265 382 G C -0.005 174.877 174.900 -0.029 0.000 1.041 382 G CA 0.325 45.406 45.100 -0.031 0.000 0.807 382 G HN 0.546 nan 8.290 nan 0.000 0.502 383 D N -0.548 119.825 120.400 -0.044 0.000 2.440 383 D HA 0.253 4.891 4.640 -0.003 0.000 0.216 383 D C 0.928 177.200 176.300 -0.047 0.000 1.150 383 D CA 0.622 54.608 54.000 -0.023 0.000 0.832 383 D CB 0.664 41.463 40.800 -0.001 0.000 0.992 383 D HN 0.663 nan 8.370 nan 0.000 0.502 384 K N 0.000 120.328 120.400 -0.121 0.000 2.780 384 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 384 K CA 0.000 56.179 56.287 -0.181 0.000 0.838 384 K CB 0.000 32.184 32.500 -0.527 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543