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 2qwl_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE 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 3.952 3.960 -0.013 0.000 0.244 4 G C 0.000 174.895 174.900 -0.009 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 5 P HA 0.579 nan 4.420 nan 0.000 0.281 5 P C -0.208 177.091 177.300 -0.002 0.000 1.252 5 P CA -0.046 63.048 63.100 -0.010 0.000 0.778 5 P CB 1.407 33.098 31.700 -0.015 0.000 0.895 6 A N 2.989 125.810 122.820 0.001 0.000 2.331 6 A HA 0.561 4.873 4.320 -0.013 0.000 0.283 6 A C 0.237 177.824 177.584 0.005 0.000 1.142 6 A CA -0.394 51.642 52.037 -0.001 0.000 0.812 6 A CB 0.253 19.248 19.000 -0.008 0.000 1.074 6 A HN 0.492 nan 8.150 nan 0.000 0.497 7 V N -0.005 119.909 119.914 0.001 0.000 3.019 7 V HA 0.962 5.075 4.120 -0.013 0.000 0.317 7 V C 0.314 176.404 176.094 -0.007 0.000 1.094 7 V CA -0.273 62.029 62.300 0.003 0.000 1.000 7 V CB 1.562 33.390 31.823 0.008 0.000 1.060 7 V HN 1.265 nan 8.190 nan 0.000 0.443 8 G N 1.711 110.506 108.800 -0.009 0.000 2.372 8 G HA2 0.720 4.672 3.960 -0.013 0.000 0.323 8 G HA3 0.720 4.672 3.960 -0.013 0.000 0.323 8 G C -0.987 173.908 174.900 -0.007 0.000 1.152 8 G CA -0.681 44.411 45.100 -0.013 0.000 0.906 8 G HN 0.785 nan 8.290 nan 0.000 0.460 9 I N 1.939 122.504 120.570 -0.010 0.000 2.447 9 I HA 0.180 4.342 4.170 -0.013 0.000 0.287 9 I C -1.087 175.024 176.117 -0.009 0.000 1.023 9 I CA -0.839 60.459 61.300 -0.005 0.000 1.083 9 I CB 2.334 40.331 38.000 -0.004 0.000 1.245 9 I HN 0.375 nan 8.210 nan 0.000 0.434 10 D N 7.218 127.618 120.400 0.000 0.000 2.365 10 D HA 0.161 4.793 4.640 -0.013 0.000 0.237 10 D C -0.726 175.576 176.300 0.003 0.000 1.190 10 D CA -0.339 53.659 54.000 -0.004 0.000 0.867 10 D CB 1.100 41.909 40.800 0.015 0.000 1.050 10 D HN 0.269 nan 8.370 nan 0.000 0.491 11 L N 5.033 126.248 121.223 -0.013 0.000 2.328 11 L HA 0.539 4.872 4.340 -0.013 0.000 0.280 11 L C 0.364 177.233 176.870 -0.002 0.000 1.111 11 L CA -0.214 54.624 54.840 -0.003 0.000 0.909 11 L CB 0.420 42.476 42.059 -0.005 0.000 1.277 11 L HN 0.389 nan 8.230 nan 0.000 0.433 12 G N 2.024 110.840 108.800 0.027 0.000 2.476 12 G HA2 0.333 4.285 3.960 -0.013 0.000 0.286 12 G HA3 0.333 4.285 3.960 -0.013 0.000 0.286 12 G C 0.592 175.527 174.900 0.057 0.000 1.177 12 G CA 0.014 45.140 45.100 0.043 0.000 0.870 12 G HN 0.556 nan 8.290 nan 0.000 0.528 13 T N 0.034 114.630 114.554 0.071 0.000 2.720 13 T HA -0.172 4.170 4.350 -0.013 0.000 0.268 13 T C 2.596 177.361 174.700 0.107 0.000 1.037 13 T CA 2.467 64.626 62.100 0.098 0.000 1.144 13 T CB -0.198 68.739 68.868 0.116 0.000 0.864 13 T HN 0.744 nan 8.240 nan 0.000 0.444 14 T N -2.430 112.198 114.554 0.124 0.000 3.026 14 T HA 0.255 4.597 4.350 -0.013 0.000 0.245 14 T C 0.054 174.686 174.700 -0.113 0.000 1.004 14 T CA -0.267 61.884 62.100 0.086 0.000 1.069 14 T CB 0.062 69.045 68.868 0.192 0.000 1.005 14 T HN 0.267 nan 8.240 nan 0.000 0.472 15 Y N 0.982 121.329 120.300 0.079 0.000 2.492 15 Y HA 0.705 5.247 4.550 -0.013 0.000 0.346 15 Y C -0.160 175.762 175.900 0.037 0.000 0.997 15 Y CA -0.972 57.161 58.100 0.055 0.000 1.025 15 Y CB 2.656 41.139 38.460 0.038 0.000 1.263 15 Y HN 0.064 nan 8.280 nan 0.000 0.454 16 S N 1.030 116.830 115.700 0.167 0.000 2.664 16 S HA 0.754 5.216 4.470 -0.013 0.000 0.304 16 S C -1.365 173.292 174.600 0.095 0.000 1.099 16 S CA -0.659 57.599 58.200 0.098 0.000 1.003 16 S CB 1.970 65.198 63.200 0.047 0.000 1.092 16 S HN 0.734 nan 8.310 nan 0.000 0.525 17 C N 1.627 120.961 119.300 0.057 0.000 3.006 17 C HA 0.763 5.215 4.460 -0.013 0.000 0.359 17 C C -1.178 173.825 174.990 0.022 0.000 1.103 17 C CA -0.324 58.719 59.018 0.042 0.000 1.286 17 C CB 0.577 28.345 27.740 0.046 0.000 1.694 17 C HN 0.744 nan 8.230 nan 0.000 0.511 18 V N 5.240 125.159 119.914 0.009 0.000 2.588 18 V HA 0.967 5.079 4.120 -0.013 0.000 0.304 18 V C 0.159 176.244 176.094 -0.015 0.000 1.042 18 V CA 0.834 63.134 62.300 0.000 0.000 0.877 18 V CB 1.732 33.557 31.823 0.003 0.000 0.996 18 V HN 1.336 nan 8.190 nan 0.000 0.425 19 G N 3.594 112.384 108.800 -0.017 0.000 2.533 19 G HA2 0.684 4.636 3.960 -0.013 0.000 0.304 19 G HA3 0.684 4.636 3.960 -0.013 0.000 0.304 19 G C -1.759 173.125 174.900 -0.027 0.000 1.263 19 G CA -0.602 44.474 45.100 -0.040 0.000 0.964 19 G HN 1.107 nan 8.290 nan 0.000 0.479 20 V N 1.277 121.171 119.914 -0.034 0.000 2.638 20 V HA 0.682 4.794 4.120 -0.013 0.000 0.306 20 V C -1.532 174.548 176.094 -0.024 0.000 1.052 20 V CA -1.064 61.235 62.300 -0.002 0.000 0.885 20 V CB 1.570 33.412 31.823 0.030 0.000 0.999 20 V HN 0.692 nan 8.190 nan 0.000 0.424 21 F N 7.493 127.360 119.950 -0.137 0.000 2.404 21 F HA 0.652 5.171 4.527 -0.013 0.000 0.358 21 F C 0.147 175.856 175.800 -0.151 0.000 1.120 21 F CA 0.174 58.081 58.000 -0.157 0.000 1.144 21 F CB 0.675 39.586 39.000 -0.149 0.000 1.133 21 F HN 0.666 nan 8.300 nan 0.000 0.495 22 Q N 3.653 123.112 119.800 -0.568 0.000 2.391 22 Q HA 0.333 4.665 4.340 -0.013 0.000 0.279 22 Q C -0.914 174.709 176.000 -0.629 0.000 1.028 22 Q CA -1.148 54.307 55.803 -0.580 0.000 0.836 22 Q CB 1.552 29.947 28.738 -0.572 0.000 1.414 22 Q HN 0.851 nan 8.270 nan 0.000 0.397 23 H N 0.715 119.632 119.070 -0.254 0.000 2.713 23 H HA -0.192 4.356 4.556 -0.013 0.000 0.311 23 H C 0.946 176.105 175.328 -0.281 0.000 1.175 23 H CA 1.122 57.055 56.048 -0.192 0.000 1.143 23 H CB -1.674 28.009 29.762 -0.132 0.000 1.434 23 H HN 1.333 nan 8.280 nan 0.000 0.418 24 G N -0.230 108.336 108.800 -0.391 0.000 2.179 24 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.260 24 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.260 24 G C 0.224 174.834 174.900 -0.484 0.000 0.977 24 G CA 0.763 45.679 45.100 -0.305 0.000 0.641 24 G HN 0.904 nan 8.290 nan 0.000 0.533 25 K N -1.237 118.680 120.400 -0.804 0.000 2.536 25 K HA 0.757 5.069 4.320 -0.013 0.000 0.269 25 K C -0.821 175.435 176.600 -0.573 0.000 0.965 25 K CA -1.110 54.884 56.287 -0.488 0.000 0.860 25 K CB 2.150 34.531 32.500 -0.200 0.000 1.423 25 K HN 0.203 nan 8.250 nan 0.000 0.438 26 V N 1.846 121.527 119.914 -0.388 0.000 2.498 26 V HA 0.196 4.308 4.120 -0.013 0.000 0.279 26 V C -0.435 175.503 176.094 -0.260 0.000 1.048 26 V CA -0.348 61.698 62.300 -0.423 0.000 0.967 26 V CB 0.996 32.233 31.823 -0.977 0.000 0.988 26 V HN 0.733 nan 8.190 nan 0.000 0.473 27 E N 4.883 124.974 120.200 -0.182 0.000 2.145 27 E HA 0.445 4.787 4.350 -0.013 0.000 0.270 27 E C -1.009 175.512 176.600 -0.131 0.000 0.906 27 E CA -0.717 55.608 56.400 -0.124 0.000 0.761 27 E CB 1.905 31.564 29.700 -0.069 0.000 1.116 27 E HN 0.405 nan 8.360 nan 0.000 0.408 28 I N 4.100 124.602 120.570 -0.113 0.000 2.395 28 I HA 0.235 4.397 4.170 -0.013 0.000 0.289 28 I C 0.298 176.314 176.117 -0.169 0.000 1.023 28 I CA -0.387 60.858 61.300 -0.093 0.000 1.350 28 I CB 0.496 38.478 38.000 -0.029 0.000 1.409 28 I HN 0.488 nan 8.210 nan 0.000 0.507 29 I N 5.366 125.837 120.570 -0.166 0.000 2.331 29 I HA 0.336 4.498 4.170 -0.013 0.000 0.292 29 I C 0.705 176.728 176.117 -0.157 0.000 0.998 29 I CA -0.486 60.661 61.300 -0.254 0.000 1.267 29 I CB 1.428 39.324 38.000 -0.174 0.000 1.386 29 I HN 0.618 nan 8.210 nan 0.000 0.476 30 A N 5.751 128.462 122.820 -0.181 0.000 2.388 30 A HA 0.332 4.644 4.320 -0.013 0.000 0.257 30 A C 0.163 177.716 177.584 -0.051 0.000 1.095 30 A CA -0.554 51.427 52.037 -0.093 0.000 0.791 30 A CB 0.154 19.101 19.000 -0.087 0.000 1.029 30 A HN 0.845 nan 8.150 nan 0.000 0.489 31 N N 1.144 119.831 118.700 -0.022 0.000 2.322 31 N HA 0.071 4.803 4.740 -0.013 0.000 0.270 31 N C 0.040 175.550 175.510 -0.001 0.000 1.286 31 N CA -0.001 53.046 53.050 -0.005 0.000 0.948 31 N CB 0.038 38.526 38.487 0.002 0.000 1.164 31 N HN 0.471 nan 8.380 nan 0.000 0.551 32 D N -1.023 119.379 120.400 0.003 0.000 2.182 32 D HA -0.148 4.484 4.640 -0.013 0.000 0.201 32 D C 1.141 177.442 176.300 0.001 0.000 0.986 32 D CA 1.576 55.578 54.000 0.004 0.000 0.847 32 D CB -0.197 40.603 40.800 0.001 0.000 0.942 32 D HN 0.600 nan 8.370 nan 0.000 0.467 33 Q N -1.089 118.709 119.800 -0.003 0.000 2.403 33 Q HA 0.311 4.643 4.340 -0.013 0.000 0.203 33 Q C 1.230 177.227 176.000 -0.006 0.000 0.932 33 Q CA 0.577 56.377 55.803 -0.004 0.000 0.945 33 Q CB 0.664 29.399 28.738 -0.006 0.000 1.045 33 Q HN 0.287 nan 8.270 nan 0.000 0.511 34 G N 0.343 109.139 108.800 -0.008 0.000 2.157 34 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.248 34 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.248 34 G C -0.260 174.628 174.900 -0.020 0.000 0.979 34 G CA -0.208 44.883 45.100 -0.015 0.000 0.650 34 G HN 0.269 nan 8.290 nan 0.000 0.529 35 N N 0.116 118.810 118.700 -0.012 0.000 2.458 35 N HA 0.380 5.113 4.740 -0.013 0.000 0.270 35 N C 1.346 176.849 175.510 -0.011 0.000 1.102 35 N CA -0.273 52.772 53.050 -0.007 0.000 0.967 35 N CB 0.921 39.417 38.487 0.016 0.000 1.078 35 N HN 0.362 nan 8.380 nan 0.000 0.471 36 R N -0.216 120.271 120.500 -0.023 0.000 2.276 36 R HA 0.005 4.338 4.340 -0.013 0.000 0.203 36 R C 0.558 176.857 176.300 -0.002 0.000 1.017 36 R CA 0.602 56.686 56.100 -0.027 0.000 1.010 36 R CB 0.093 30.372 30.300 -0.036 0.000 0.900 36 R HN 0.632 nan 8.270 nan 0.000 0.469 37 T N -3.059 111.508 114.554 0.020 0.000 2.916 37 T HA 0.479 4.822 4.350 -0.013 0.000 0.292 37 T C -0.300 174.513 174.700 0.188 0.000 1.055 37 T CA -0.761 61.395 62.100 0.094 0.000 1.009 37 T CB 2.704 71.615 68.868 0.071 0.000 1.118 37 T HN -0.243 nan 8.240 nan 0.000 0.497 38 T N 3.610 118.301 114.554 0.229 0.000 2.879 38 T HA 0.565 4.907 4.350 -0.013 0.000 0.290 38 T C -2.877 171.854 174.700 0.053 0.000 0.993 38 T CA -1.210 60.976 62.100 0.143 0.000 0.975 38 T CB 1.680 70.579 68.868 0.052 0.000 0.981 38 T HN 0.535 nan 8.240 nan 0.000 0.439 39 P HA 0.122 nan 4.420 nan 0.000 0.265 39 P C -0.248 176.985 177.300 -0.112 0.000 1.193 39 P CA -0.221 62.581 63.100 -0.496 0.000 0.765 39 P CB 0.354 31.738 31.700 -0.528 0.000 0.823 40 S N 2.515 118.191 115.700 -0.040 0.000 4.069 40 S HA 0.176 4.638 4.470 -0.013 0.000 0.192 40 S C -0.291 174.350 174.600 0.068 0.000 1.441 40 S CA 0.100 58.314 58.200 0.023 0.000 0.994 40 S CB -1.272 61.927 63.200 -0.001 0.000 1.456 40 S HN 0.324 nan 8.310 nan 0.000 0.458 41 Y N 0.153 120.376 120.300 -0.129 0.000 2.446 41 Y HA 0.609 5.151 4.550 -0.013 0.000 0.345 41 Y C -0.012 175.786 175.900 -0.170 0.000 0.984 41 Y CA -1.098 56.939 58.100 -0.105 0.000 1.058 41 Y CB 1.554 39.951 38.460 -0.104 0.000 1.220 41 Y HN 0.037 nan 8.280 nan 0.000 0.455 42 V N 2.384 122.223 119.914 -0.125 0.000 2.760 42 V HA 0.894 5.007 4.120 -0.013 0.000 0.309 42 V C -0.775 175.104 176.094 -0.358 0.000 1.077 42 V CA -0.937 61.173 62.300 -0.316 0.000 0.910 42 V CB 1.648 33.213 31.823 -0.431 0.000 1.008 42 V HN 0.854 nan 8.190 nan 0.000 0.424 43 A N 3.878 126.405 122.820 -0.488 0.000 2.435 43 A HA 0.977 5.289 4.320 -0.013 0.000 0.304 43 A C -1.502 175.695 177.584 -0.644 0.000 1.064 43 A CA -0.419 51.407 52.037 -0.352 0.000 0.727 43 A CB 1.381 20.319 19.000 -0.103 0.000 1.284 43 A HN 0.620 nan 8.150 nan 0.000 0.415 44 F N 0.855 120.735 119.950 -0.117 0.000 2.507 44 F HA 0.645 5.164 4.527 -0.013 0.000 0.325 44 F C 0.939 176.785 175.800 0.077 0.000 1.116 44 F CA -0.080 57.847 58.000 -0.122 0.000 0.930 44 F CB 2.756 41.635 39.000 -0.201 0.000 1.146 44 F HN 0.757 nan 8.300 nan 0.000 0.447 45 T N -2.813 111.939 114.554 0.329 0.000 2.762 45 T HA 0.297 4.639 4.350 -0.013 0.000 0.272 45 T C 0.479 175.335 174.700 0.260 0.000 0.982 45 T CA -0.731 61.513 62.100 0.241 0.000 1.013 45 T CB 1.366 70.319 68.868 0.141 0.000 1.309 45 T HN 0.446 nan 8.240 nan 0.000 0.572 46 D N 0.600 121.092 120.400 0.152 0.000 2.310 46 D HA -0.001 4.632 4.640 -0.013 0.000 0.212 46 D C 1.773 178.118 176.300 0.075 0.000 0.965 46 D CA 1.883 55.943 54.000 0.100 0.000 0.879 46 D CB 0.055 40.894 40.800 0.065 0.000 0.921 46 D HN 0.817 nan 8.370 nan 0.000 0.510 47 T N -3.038 111.579 114.554 0.106 0.000 2.980 47 T HA 0.095 4.438 4.350 -0.013 0.000 0.252 47 T C 0.626 175.403 174.700 0.129 0.000 0.962 47 T CA -0.361 61.785 62.100 0.078 0.000 0.932 47 T CB 1.113 70.014 68.868 0.056 0.000 1.188 47 T HN 0.278 nan 8.240 nan 0.000 0.500 48 E N 0.143 120.477 120.200 0.223 0.000 2.454 48 E HA 0.522 4.864 4.350 -0.013 0.000 0.279 48 E C -1.496 175.257 176.600 0.254 0.000 1.029 48 E CA -1.287 55.262 56.400 0.249 0.000 0.831 48 E CB 1.715 31.475 29.700 0.101 0.000 1.405 48 E HN 0.129 nan 8.360 nan 0.000 0.463 49 R N 1.388 121.927 120.500 0.064 0.000 2.445 49 R HA 0.515 4.847 4.340 -0.013 0.000 0.308 49 R C -1.103 175.041 176.300 -0.260 0.000 0.961 49 R CA -0.546 55.361 56.100 -0.320 0.000 0.862 49 R CB 0.884 30.932 30.300 -0.420 0.000 1.144 49 R HN 0.533 nan 8.270 nan 0.000 0.447 50 L N 5.726 126.748 121.223 -0.336 0.000 2.346 50 L HA 0.614 4.946 4.340 -0.013 0.000 0.274 50 L C -0.508 176.209 176.870 -0.255 0.000 1.007 50 L CA -0.951 53.759 54.840 -0.216 0.000 0.818 50 L CB 2.046 44.019 42.059 -0.143 0.000 1.284 50 L HN 0.557 nan 8.230 nan 0.000 0.424 51 I N 1.038 121.507 120.570 -0.170 0.000 2.582 51 I HA 0.703 4.865 4.170 -0.013 0.000 0.292 51 I C 0.614 176.680 176.117 -0.086 0.000 1.066 51 I CA -0.364 60.848 61.300 -0.146 0.000 1.053 51 I CB 1.921 39.833 38.000 -0.146 0.000 1.241 51 I HN 0.813 nan 8.210 nan 0.000 0.421 52 G N 4.363 113.129 108.800 -0.058 0.000 2.509 52 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.259 52 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.259 52 G C 0.443 175.293 174.900 -0.083 0.000 1.169 52 G CA 0.408 45.476 45.100 -0.053 0.000 0.953 52 G HN 0.576 nan 8.290 nan 0.000 0.563 53 D N 0.719 121.076 120.400 -0.072 0.000 2.116 53 D HA -0.065 4.567 4.640 -0.013 0.000 0.193 53 D C 2.853 179.100 176.300 -0.089 0.000 0.998 53 D CA 2.688 56.639 54.000 -0.081 0.000 0.836 53 D CB -0.831 39.944 40.800 -0.042 0.000 0.951 53 D HN 0.905 nan 8.370 nan 0.000 0.449 54 A N 0.964 123.744 122.820 -0.067 0.000 1.940 54 A HA -0.088 4.224 4.320 -0.013 0.000 0.219 54 A C 2.317 179.862 177.584 -0.065 0.000 1.176 54 A CA 2.410 54.411 52.037 -0.059 0.000 0.631 54 A CB -0.619 18.350 19.000 -0.051 0.000 0.814 54 A HN 0.266 nan 8.150 nan 0.000 0.446 55 A N -0.368 122.409 122.820 -0.072 0.000 1.873 55 A HA -0.126 4.186 4.320 -0.013 0.000 0.215 55 A C 2.134 179.694 177.584 -0.041 0.000 1.186 55 A CA 1.903 53.916 52.037 -0.040 0.000 0.616 55 A CB -0.464 18.527 19.000 -0.015 0.000 0.823 55 A HN 0.518 nan 8.150 nan 0.000 0.442 56 K N -0.386 119.892 120.400 -0.203 0.000 2.097 56 K HA -0.185 4.127 4.320 -0.013 0.000 0.206 56 K C 1.619 178.082 176.600 -0.228 0.000 1.049 56 K CA 1.571 57.580 56.287 -0.465 0.000 0.933 56 K CB -0.185 31.868 32.500 -0.745 0.000 0.717 56 K HN 0.398 nan 8.250 nan 0.000 0.442 57 N N 1.142 119.754 118.700 -0.146 0.000 2.272 57 N HA -0.175 4.557 4.740 -0.013 0.000 0.185 57 N C 1.133 176.615 175.510 -0.046 0.000 1.014 57 N CA 1.311 54.310 53.050 -0.086 0.000 0.870 57 N CB -0.049 38.401 38.487 -0.062 0.000 0.975 57 N HN 0.447 nan 8.380 nan 0.000 0.433 58 Q N -0.621 119.163 119.800 -0.027 0.000 2.198 58 Q HA 0.266 4.598 4.340 -0.013 0.000 0.209 58 Q C 1.295 177.319 176.000 0.040 0.000 0.848 58 Q CA -0.042 55.766 55.803 0.008 0.000 0.974 58 Q CB -0.177 28.569 28.738 0.013 0.000 1.115 58 Q HN -0.008 nan 8.270 nan 0.000 0.494 59 V N 0.597 120.537 119.914 0.044 0.000 2.332 59 V HA -0.262 3.850 4.120 -0.013 0.000 0.248 59 V C 2.052 178.210 176.094 0.106 0.000 1.055 59 V CA 2.293 64.660 62.300 0.112 0.000 1.038 59 V CB -0.605 31.302 31.823 0.140 0.000 0.651 59 V HN 0.588 nan 8.190 nan 0.000 0.450 60 A N 0.229 123.089 122.820 0.066 0.000 2.067 60 A HA -0.129 4.184 4.320 -0.013 0.000 0.219 60 A C 2.089 179.712 177.584 0.065 0.000 1.158 60 A CA 1.898 53.974 52.037 0.064 0.000 0.661 60 A CB -0.470 18.553 19.000 0.039 0.000 0.801 60 A HN 0.824 nan 8.150 nan 0.000 0.452 61 M N -3.050 116.586 119.600 0.060 0.000 2.502 61 M HA 0.339 4.811 4.480 -0.013 0.000 0.243 61 M C 0.406 176.750 176.300 0.072 0.000 1.130 61 M CA 1.110 56.444 55.300 0.057 0.000 1.055 61 M CB 0.167 32.792 32.600 0.042 0.000 1.457 61 M HN 0.139 nan 8.290 nan 0.000 0.488 62 N N 0.489 119.244 118.700 0.093 0.000 2.604 62 N HA 0.272 5.004 4.740 -0.013 0.000 0.284 62 N C -2.326 173.274 175.510 0.150 0.000 1.716 62 N CA -1.333 51.784 53.050 0.112 0.000 0.859 62 N CB 0.631 39.181 38.487 0.104 0.000 1.403 62 N HN -0.005 nan 8.380 nan 0.000 0.501 63 P HA -0.092 nan 4.420 nan 0.000 0.217 63 P C 1.117 178.566 177.300 0.248 0.000 1.151 63 P CA 1.373 64.599 63.100 0.211 0.000 0.828 63 P CB -0.058 31.750 31.700 0.180 0.000 0.788 64 T N -4.329 110.345 114.554 0.200 0.000 3.085 64 T HA 0.055 4.397 4.350 -0.013 0.000 0.263 64 T C 1.318 176.155 174.700 0.228 0.000 1.127 64 T CA 0.618 62.846 62.100 0.213 0.000 1.103 64 T CB -0.752 68.207 68.868 0.152 0.000 0.921 64 T HN -0.007 nan 8.240 nan 0.000 0.510 65 N N 0.945 119.771 118.700 0.209 0.000 2.204 65 N HA 0.128 4.860 4.740 -0.013 0.000 0.219 65 N C -0.597 175.046 175.510 0.222 0.000 1.151 65 N CA 0.055 53.235 53.050 0.217 0.000 0.867 65 N CB 1.085 39.704 38.487 0.219 0.000 1.043 65 N HN 0.355 nan 8.380 nan 0.000 0.516 66 T N 1.196 115.872 114.554 0.204 0.000 2.770 66 T HA 0.397 4.739 4.350 -0.013 0.000 0.297 66 T C 0.186 174.941 174.700 0.091 0.000 0.997 66 T CA -0.357 61.846 62.100 0.172 0.000 0.949 66 T CB 2.053 71.078 68.868 0.260 0.000 0.941 66 T HN -0.272 nan 8.240 nan 0.000 0.457 67 V N 5.643 125.438 119.914 -0.199 0.000 2.472 67 V HA 0.813 4.926 4.120 -0.013 0.000 0.290 67 V C -0.365 175.372 176.094 -0.595 0.000 1.037 67 V CA -0.744 61.108 62.300 -0.746 0.000 0.908 67 V CB 0.693 32.047 31.823 -0.781 0.000 0.985 67 V HN 0.887 nan 8.190 nan 0.000 0.454 68 F N 0.121 119.603 119.950 -0.781 0.000 2.789 68 F HA 0.697 5.216 4.527 -0.013 0.000 0.319 68 F C 0.009 175.531 175.800 -0.462 0.000 1.168 68 F CA -1.239 56.322 58.000 -0.731 0.000 0.934 68 F CB 0.955 39.241 39.000 -1.190 0.000 1.375 68 F HN 0.401 nan 8.300 nan 0.000 0.480 69 D N -0.215 120.140 120.400 -0.074 0.000 2.983 69 D HA -0.205 4.427 4.640 -0.013 0.000 0.225 69 D C 1.344 177.532 176.300 -0.187 0.000 1.174 69 D CA 1.063 55.045 54.000 -0.029 0.000 0.831 69 D CB -1.182 39.688 40.800 0.117 0.000 1.104 69 D HN 0.938 nan 8.370 nan 0.000 0.421 70 A N 0.100 122.780 122.820 -0.232 0.000 2.024 70 A HA -0.229 4.083 4.320 -0.013 0.000 0.220 70 A C 2.060 179.633 177.584 -0.019 0.000 1.164 70 A CA 2.075 54.004 52.037 -0.180 0.000 0.643 70 A CB -0.280 18.617 19.000 -0.172 0.000 0.806 70 A HN 0.343 nan 8.150 nan 0.000 0.451 71 K N -0.261 120.170 120.400 0.051 0.000 2.280 71 K HA -0.099 4.213 4.320 -0.013 0.000 0.202 71 K C 1.973 178.709 176.600 0.227 0.000 1.047 71 K CA 1.111 57.496 56.287 0.164 0.000 0.942 71 K CB -0.115 32.487 32.500 0.170 0.000 0.739 71 K HN 0.490 nan 8.250 nan 0.000 0.457 72 R N -0.160 120.466 120.500 0.210 0.000 2.236 72 R HA 0.016 4.348 4.340 -0.013 0.000 0.208 72 R C 1.763 178.208 176.300 0.242 0.000 1.036 72 R CA 0.634 56.901 56.100 0.279 0.000 1.001 72 R CB 0.095 30.659 30.300 0.441 0.000 0.896 72 R HN 0.225 nan 8.270 nan 0.000 0.464 73 L N -0.001 121.321 121.223 0.165 0.000 2.470 73 L HA 0.220 4.553 4.340 -0.013 0.000 0.219 73 L C 1.046 177.956 176.870 0.066 0.000 1.071 73 L CA -0.292 54.630 54.840 0.136 0.000 0.850 73 L CB 0.314 42.436 42.059 0.104 0.000 1.040 73 L HN 0.096 nan 8.230 nan 0.000 0.475 74 I N 0.967 121.561 120.570 0.040 0.000 2.683 74 I HA 0.048 4.210 4.170 -0.013 0.000 0.286 74 I C 1.341 177.413 176.117 -0.075 0.000 1.175 74 I CA 1.090 62.397 61.300 0.010 0.000 1.429 74 I CB 0.627 38.657 38.000 0.050 0.000 1.371 74 I HN 0.391 nan 8.210 nan 0.000 0.569 75 G N 5.877 114.646 108.800 -0.051 0.000 2.168 75 G HA2 -0.281 3.672 3.960 -0.013 0.000 0.263 75 G HA3 -0.281 3.672 3.960 -0.013 0.000 0.263 75 G C 0.374 175.233 174.900 -0.069 0.000 0.977 75 G CA 0.062 45.111 45.100 -0.085 0.000 0.659 75 G HN 0.645 nan 8.290 nan 0.000 0.533 76 R N -0.547 119.939 120.500 -0.023 0.000 2.758 76 R HA 0.690 5.023 4.340 -0.013 0.000 0.265 76 R C 0.400 176.733 176.300 0.054 0.000 1.016 76 R CA -0.918 55.186 56.100 0.006 0.000 1.040 76 R CB 1.124 31.436 30.300 0.019 0.000 1.152 76 R HN 0.197 nan 8.270 nan 0.000 0.503 77 R N 0.569 121.105 120.500 0.059 0.000 2.536 77 R HA 0.145 4.477 4.340 -0.013 0.000 0.279 77 R C 0.849 177.234 176.300 0.142 0.000 1.001 77 R CA -0.390 55.773 56.100 0.105 0.000 1.027 77 R CB 0.684 31.033 30.300 0.082 0.000 1.096 77 R HN 0.560 nan 8.270 nan 0.000 0.502 78 F N 1.675 121.657 119.950 0.054 0.000 2.126 78 F HA -0.235 4.284 4.527 -0.013 0.000 0.299 78 F C 1.226 177.052 175.800 0.043 0.000 1.096 78 F CA 1.813 59.849 58.000 0.059 0.000 1.255 78 F CB 0.252 39.284 39.000 0.054 0.000 0.997 78 F HN 0.520 nan 8.300 nan 0.000 0.479 79 D N 0.394 120.867 120.400 0.122 0.000 2.363 79 D HA -0.079 4.553 4.640 -0.013 0.000 0.226 79 D C 0.174 176.451 176.300 -0.038 0.000 1.020 79 D CA 0.389 54.399 54.000 0.017 0.000 0.892 79 D CB -0.818 40.045 40.800 0.105 0.000 0.900 79 D HN 0.311 nan 8.370 nan 0.000 0.531 80 D N 0.330 120.708 120.400 -0.037 0.000 2.493 80 D HA -0.001 4.632 4.640 -0.013 0.000 0.240 80 D C 1.247 177.507 176.300 -0.068 0.000 1.142 80 D CA 0.006 53.986 54.000 -0.034 0.000 0.872 80 D CB 1.266 42.059 40.800 -0.012 0.000 1.173 80 D HN 0.016 nan 8.370 nan 0.000 0.467 81 A N 3.830 126.620 122.820 -0.049 0.000 1.908 81 A HA -0.166 4.146 4.320 -0.013 0.000 0.218 81 A C 2.402 179.948 177.584 -0.065 0.000 1.181 81 A CA 1.557 53.558 52.037 -0.060 0.000 0.627 81 A CB -0.564 18.411 19.000 -0.041 0.000 0.818 81 A HN 0.545 nan 8.150 nan 0.000 0.445 82 V N -0.474 119.421 119.914 -0.032 0.000 2.332 82 V HA -0.249 3.863 4.120 -0.013 0.000 0.248 82 V C 2.553 178.631 176.094 -0.027 0.000 1.055 82 V CA 2.071 64.369 62.300 -0.004 0.000 1.038 82 V CB -0.834 31.016 31.823 0.045 0.000 0.651 82 V HN 0.386 nan 8.190 nan 0.000 0.450 83 V N -0.627 119.262 119.914 -0.041 0.000 2.307 83 V HA -0.224 3.889 4.120 -0.013 0.000 0.245 83 V C 2.599 178.580 176.094 -0.188 0.000 1.045 83 V CA 1.662 63.929 62.300 -0.054 0.000 1.024 83 V CB -0.648 31.139 31.823 -0.060 0.000 0.651 83 V HN 0.505 nan 8.190 nan 0.000 0.449 84 Q N -0.408 119.251 119.800 -0.234 0.000 2.124 84 Q HA -0.176 4.156 4.340 -0.013 0.000 0.202 84 Q C 2.558 178.417 176.000 -0.235 0.000 0.977 84 Q CA 2.035 57.679 55.803 -0.266 0.000 0.850 84 Q CB -0.681 27.922 28.738 -0.225 0.000 0.901 84 Q HN 0.613 nan 8.270 nan 0.000 0.429 85 S N 0.638 116.223 115.700 -0.192 0.000 2.357 85 S HA -0.124 4.339 4.470 -0.013 0.000 0.221 85 S C 1.348 175.801 174.600 -0.245 0.000 1.031 85 S CA 1.099 59.190 58.200 -0.181 0.000 0.982 85 S CB -0.015 63.110 63.200 -0.125 0.000 0.853 85 S HN 0.224 nan 8.310 nan 0.000 0.458 86 D N 1.114 121.328 120.400 -0.309 0.000 2.144 86 D HA -0.057 4.575 4.640 -0.013 0.000 0.199 86 D C 1.891 177.471 176.300 -1.200 0.000 0.984 86 D CA 0.986 54.624 54.000 -0.603 0.000 0.834 86 D CB -0.352 40.081 40.800 -0.612 0.000 0.955 86 D HN 0.438 nan 8.370 nan 0.000 0.465 87 M N 0.285 119.351 119.600 -0.889 0.000 2.260 87 M HA -0.166 4.306 4.480 -0.013 0.000 0.261 87 M C 1.626 177.605 176.300 -0.535 0.000 1.066 87 M CA 1.303 56.239 55.300 -0.607 0.000 1.082 87 M CB -0.073 32.385 32.600 -0.235 0.000 1.388 87 M HN -0.054 nan 8.290 nan 0.000 0.419 88 K N -0.820 119.204 120.400 -0.626 0.000 2.504 88 K HA -0.071 4.241 4.320 -0.013 0.000 0.195 88 K C 0.638 176.747 176.600 -0.819 0.000 1.036 88 K CA 0.645 56.527 56.287 -0.675 0.000 0.984 88 K CB -0.083 31.980 32.500 -0.730 0.000 0.788 88 K HN 0.551 nan 8.250 nan 0.000 0.488 89 H N -1.374 117.447 119.070 -0.414 0.000 2.784 89 H HA 0.113 4.662 4.556 -0.013 0.000 0.273 89 H C -0.367 174.856 175.328 -0.174 0.000 1.112 89 H CA -0.228 55.652 56.048 -0.279 0.000 1.162 89 H CB 0.357 29.956 29.762 -0.270 0.000 1.586 89 H HN 0.079 nan 8.280 nan 0.000 0.548 90 W N 2.684 123.850 121.300 -0.223 0.000 2.573 90 W HA 0.305 4.957 4.660 -0.013 0.000 0.326 90 W C -1.718 174.519 176.519 -0.470 0.000 1.049 90 W CA -2.718 54.294 57.345 -0.556 0.000 1.220 90 W CB 1.065 29.715 29.460 -1.349 0.000 1.373 90 W HN -0.056 nan 8.180 nan 0.000 0.507 91 P HA -0.039 nan 4.420 nan 0.000 0.231 91 P C 0.146 177.478 177.300 0.053 0.000 1.168 91 P CA 0.642 63.775 63.100 0.055 0.000 0.779 91 P CB 0.065 31.889 31.700 0.206 0.000 0.844 92 F N -1.158 118.854 119.950 0.102 0.000 2.371 92 F HA 0.556 5.075 4.527 -0.013 0.000 0.329 92 F C 0.572 176.416 175.800 0.072 0.000 1.107 92 F CA -2.112 55.915 58.000 0.046 0.000 1.137 92 F CB 0.016 38.986 39.000 -0.049 0.000 1.214 92 F HN -0.343 nan 8.300 nan 0.000 0.536 93 M N 2.760 122.529 119.600 0.281 0.000 2.200 93 M HA 0.451 4.923 4.480 -0.013 0.000 0.355 93 M C -1.408 175.061 176.300 0.282 0.000 1.283 93 M CA -0.328 55.092 55.300 0.200 0.000 1.124 93 M CB 0.841 33.517 32.600 0.128 0.000 1.625 93 M HN 0.561 nan 8.290 nan 0.000 0.463 94 V N 6.400 126.474 119.914 0.268 0.000 2.417 94 V HA 0.543 4.656 4.120 -0.013 0.000 0.291 94 V C -0.312 175.981 176.094 0.331 0.000 1.024 94 V CA -0.689 61.803 62.300 0.321 0.000 0.861 94 V CB 1.430 33.496 31.823 0.406 0.000 0.985 94 V HN 0.741 nan 8.190 nan 0.000 0.436 95 V N 1.922 121.962 119.914 0.210 0.000 3.019 95 V HA 0.727 4.839 4.120 -0.013 0.000 0.317 95 V C -0.435 175.506 176.094 -0.254 0.000 1.094 95 V CA -0.944 61.360 62.300 0.006 0.000 1.000 95 V CB 2.248 34.026 31.823 -0.076 0.000 1.060 95 V HN 0.716 nan 8.190 nan 0.000 0.443 96 N N 1.856 120.115 118.700 -0.735 0.000 2.457 96 N HA 0.307 5.039 4.740 -0.013 0.000 0.250 96 N C -1.327 173.955 175.510 -0.380 0.000 0.982 96 N CA -0.122 52.377 53.050 -0.919 0.000 0.941 96 N CB 1.095 38.667 38.487 -1.526 0.000 1.120 96 N HN 0.901 nan 8.380 nan 0.000 0.505 97 D N 3.238 123.524 120.400 -0.189 0.000 2.454 97 D HA 0.336 4.968 4.640 -0.013 0.000 0.225 97 D C 0.012 176.305 176.300 -0.012 0.000 1.081 97 D CA -0.233 53.714 54.000 -0.088 0.000 0.864 97 D CB 0.574 41.338 40.800 -0.060 0.000 1.040 97 D HN 0.702 nan 8.370 nan 0.000 0.517 98 A N 3.019 125.815 122.820 -0.040 0.000 2.771 98 A HA -0.095 4.217 4.320 -0.013 0.000 0.294 98 A C 1.492 179.086 177.584 0.016 0.000 1.500 98 A CA 1.953 53.984 52.037 -0.009 0.000 0.829 98 A CB -1.801 17.206 19.000 0.012 0.000 0.998 98 A HN 1.376 nan 8.150 nan 0.000 0.526 99 G N -2.556 106.251 108.800 0.011 0.000 2.259 99 G HA2 -0.181 3.772 3.960 -0.013 0.000 0.217 99 G HA3 -0.181 3.772 3.960 -0.013 0.000 0.217 99 G C 0.157 175.139 174.900 0.137 0.000 1.001 99 G CA 0.418 45.561 45.100 0.071 0.000 0.627 99 G HN 1.143 nan 8.290 nan 0.000 0.501 100 R N 1.881 122.463 120.500 0.136 0.000 2.428 100 R HA 0.534 4.866 4.340 -0.013 0.000 0.294 100 R C -2.479 173.972 176.300 0.252 0.000 1.000 100 R CA -1.702 54.521 56.100 0.205 0.000 0.960 100 R CB 1.585 32.024 30.300 0.232 0.000 1.076 100 R HN 0.163 nan 8.270 nan 0.000 0.475 101 P HA 0.143 nan 4.420 nan 0.000 0.279 101 P C -1.229 176.202 177.300 0.220 0.000 1.239 101 P CA -0.259 63.056 63.100 0.359 0.000 0.789 101 P CB 1.043 32.956 31.700 0.354 0.000 0.933 102 K N 1.300 121.770 120.400 0.118 0.000 2.427 102 K HA 0.437 4.749 4.320 -0.013 0.000 0.252 102 K C -0.847 175.767 176.600 0.023 0.000 0.931 102 K CA -1.132 55.136 56.287 -0.030 0.000 0.793 102 K CB 2.431 34.776 32.500 -0.257 0.000 1.211 102 K HN 0.144 nan 8.250 nan 0.000 0.426 103 V N 2.690 122.603 119.914 -0.001 0.000 2.530 103 V HA 0.106 4.218 4.120 -0.013 0.000 0.282 103 V C 0.058 176.130 176.094 -0.036 0.000 1.048 103 V CA -0.234 62.073 62.300 0.011 0.000 0.997 103 V CB 1.114 32.853 31.823 -0.140 0.000 0.987 103 V HN 0.710 nan 8.190 nan 0.000 0.477 104 Q N 4.191 123.991 119.800 0.000 0.000 2.322 104 Q HA 0.707 5.040 4.340 -0.013 0.000 0.265 104 Q C -1.082 174.901 176.000 -0.028 0.000 0.985 104 Q CA -0.516 55.249 55.803 -0.064 0.000 0.849 104 Q CB 2.019 30.728 28.738 -0.049 0.000 1.274 104 Q HN 0.748 nan 8.270 nan 0.000 0.449 105 V N 0.046 119.904 119.914 -0.093 0.000 3.160 105 V HA 0.624 4.737 4.120 -0.013 0.000 0.310 105 V C -0.995 175.081 176.094 -0.030 0.000 1.181 105 V CA -1.062 61.208 62.300 -0.050 0.000 1.047 105 V CB 2.147 33.889 31.823 -0.134 0.000 1.068 105 V HN 0.696 nan 8.190 nan 0.000 0.441 106 E N 1.385 121.616 120.200 0.052 0.000 2.216 106 E HA 0.543 4.885 4.350 -0.013 0.000 0.279 106 E C -1.747 174.983 176.600 0.215 0.000 0.997 106 E CA -0.175 56.281 56.400 0.093 0.000 0.817 106 E CB 1.852 31.608 29.700 0.092 0.000 1.096 106 E HN 0.785 nan 8.360 nan 0.000 0.393 107 Y N 1.591 121.914 120.300 0.038 0.000 2.358 107 Y HA 0.127 4.669 4.550 -0.013 0.000 0.324 107 Y C -0.439 175.513 175.900 0.086 0.000 1.123 107 Y CA -1.362 56.806 58.100 0.113 0.000 1.067 107 Y CB 0.680 39.211 38.460 0.118 0.000 1.230 107 Y HN 0.578 nan 8.280 nan 0.000 0.429 108 K N 4.396 124.768 120.400 -0.047 0.000 3.012 108 K HA -0.214 4.098 4.320 -0.013 0.000 0.259 108 K C 0.885 177.439 176.600 -0.076 0.000 0.989 108 K CA 1.199 57.395 56.287 -0.151 0.000 0.728 108 K CB -1.589 30.683 32.500 -0.380 0.000 1.260 108 K HN 1.569 nan 8.250 nan 0.000 0.480 109 G N -0.333 108.465 108.800 -0.004 0.000 2.148 109 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.254 109 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.254 109 G C -0.250 174.643 174.900 -0.012 0.000 0.981 109 G CA 0.794 45.894 45.100 -0.000 0.000 0.670 109 G HN 0.515 nan 8.290 nan 0.000 0.528 110 E N -0.335 119.853 120.200 -0.019 0.000 2.312 110 E HA 0.547 4.889 4.350 -0.013 0.000 0.267 110 E C -0.562 176.027 176.600 -0.018 0.000 0.894 110 E CA -0.733 55.650 56.400 -0.029 0.000 0.773 110 E CB 1.503 31.170 29.700 -0.056 0.000 1.241 110 E HN 0.066 nan 8.360 nan 0.000 0.432 111 T N 2.684 117.215 114.554 -0.039 0.000 2.832 111 T HA 0.293 4.635 4.350 -0.013 0.000 0.296 111 T C -0.379 174.250 174.700 -0.118 0.000 0.968 111 T CA -0.262 61.802 62.100 -0.061 0.000 1.107 111 T CB 0.350 69.182 68.868 -0.061 0.000 0.916 111 T HN 0.207 nan 8.240 nan 0.000 0.517 112 K N 1.729 122.024 120.400 -0.176 0.000 2.477 112 K HA 0.653 4.965 4.320 -0.013 0.000 0.255 112 K C -0.753 175.522 176.600 -0.541 0.000 0.952 112 K CA -0.947 55.125 56.287 -0.359 0.000 0.826 112 K CB 2.234 34.533 32.500 -0.335 0.000 1.331 112 K HN 0.673 nan 8.250 nan 0.000 0.437 113 S N 0.813 116.057 115.700 -0.760 0.000 2.568 113 S HA 0.784 5.246 4.470 -0.013 0.000 0.293 113 S C -0.986 173.004 174.600 -1.017 0.000 1.089 113 S CA -0.798 56.985 58.200 -0.694 0.000 0.945 113 S CB 0.765 63.706 63.200 -0.432 0.000 1.077 113 S HN 0.431 nan 8.310 nan 0.000 0.485 114 F N 0.486 120.255 119.950 -0.301 0.000 2.569 114 F HA 0.486 5.005 4.527 -0.013 0.000 0.312 114 F C -0.703 174.959 175.800 -0.230 0.000 1.109 114 F CA -1.028 56.824 58.000 -0.247 0.000 0.919 114 F CB 1.214 40.116 39.000 -0.163 0.000 1.211 114 F HN 0.578 nan 8.300 nan 0.000 0.446 115 Y N 2.735 123.109 120.300 0.123 0.000 2.457 115 Y HA 0.134 4.676 4.550 -0.013 0.000 0.341 115 Y C -1.415 174.517 175.900 0.053 0.000 1.240 115 Y CA -1.347 56.794 58.100 0.068 0.000 1.437 115 Y CB -0.018 38.471 38.460 0.049 0.000 1.328 115 Y HN 0.386 nan 8.280 nan 0.000 0.588 116 P HA -0.227 nan 4.420 nan 0.000 0.216 116 P C 1.204 178.544 177.300 0.066 0.000 1.150 116 P CA 2.043 65.188 63.100 0.074 0.000 0.843 116 P CB 0.184 31.925 31.700 0.068 0.000 0.787 117 E N 0.428 120.687 120.200 0.099 0.000 2.274 117 E HA -0.187 4.156 4.350 -0.013 0.000 0.194 117 E C 1.558 178.200 176.600 0.071 0.000 0.996 117 E CA 1.150 57.590 56.400 0.065 0.000 0.840 117 E CB -0.816 28.910 29.700 0.043 0.000 0.772 117 E HN 0.361 nan 8.360 nan 0.000 0.491 118 E N 0.896 121.173 120.200 0.127 0.000 2.047 118 E HA -0.091 4.251 4.350 -0.013 0.000 0.191 118 E C 2.334 178.936 176.600 0.003 0.000 0.987 118 E CA 1.301 57.770 56.400 0.114 0.000 0.799 118 E CB 0.062 29.914 29.700 0.253 0.000 0.752 118 E HN 0.098 nan 8.360 nan 0.000 0.449 119 V N 1.084 120.984 119.914 -0.023 0.000 2.295 119 V HA -0.248 3.865 4.120 -0.013 0.000 0.246 119 V C 2.255 178.289 176.094 -0.100 0.000 1.049 119 V CA 1.899 64.127 62.300 -0.118 0.000 1.024 119 V CB -0.428 31.302 31.823 -0.154 0.000 0.648 119 V HN 0.186 nan 8.190 nan 0.000 0.447 120 S N 0.523 116.192 115.700 -0.053 0.000 2.423 120 S HA -0.170 4.292 4.470 -0.013 0.000 0.231 120 S C 2.228 176.810 174.600 -0.030 0.000 1.014 120 S CA 1.477 59.655 58.200 -0.036 0.000 0.965 120 S CB -0.351 62.848 63.200 -0.003 0.000 0.785 120 S HN 0.828 nan 8.310 nan 0.000 0.495 121 S N 1.785 117.472 115.700 -0.021 0.000 2.399 121 S HA -0.079 4.383 4.470 -0.013 0.000 0.231 121 S C 1.815 176.391 174.600 -0.041 0.000 1.022 121 S CA 1.048 59.238 58.200 -0.017 0.000 0.983 121 S CB -0.477 62.725 63.200 0.004 0.000 0.803 121 S HN 0.450 nan 8.310 nan 0.000 0.480 122 M N 0.799 120.353 119.600 -0.076 0.000 2.156 122 M HA 0.016 4.488 4.480 -0.013 0.000 0.264 122 M C 2.269 178.513 176.300 -0.095 0.000 1.067 122 M CA 1.124 56.358 55.300 -0.109 0.000 1.131 122 M CB -0.502 31.984 32.600 -0.190 0.000 1.368 122 M HN 0.223 nan 8.290 nan 0.000 0.416 123 V N 0.851 120.713 119.914 -0.085 0.000 2.343 123 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 123 V C 2.284 178.355 176.094 -0.037 0.000 1.051 123 V CA 1.593 63.856 62.300 -0.061 0.000 1.036 123 V CB -0.675 31.118 31.823 -0.051 0.000 0.654 123 V HN 0.459 nan 8.190 nan 0.000 0.451 124 L N -0.428 120.777 121.223 -0.030 0.000 2.083 124 L HA -0.174 4.158 4.340 -0.013 0.000 0.209 124 L C 2.649 179.509 176.870 -0.017 0.000 1.083 124 L CA 1.852 56.682 54.840 -0.017 0.000 0.752 124 L CB -1.002 41.050 42.059 -0.011 0.000 0.899 124 L HN 0.343 nan 8.230 nan 0.000 0.433 125 T N -0.536 114.003 114.554 -0.025 0.000 2.720 125 T HA -0.246 4.096 4.350 -0.013 0.000 0.268 125 T C 1.931 176.618 174.700 -0.022 0.000 1.037 125 T CA 1.712 63.799 62.100 -0.022 0.000 1.144 125 T CB -0.115 68.735 68.868 -0.030 0.000 0.864 125 T HN 0.092 nan 8.240 nan 0.000 0.444 126 K N 0.895 121.276 120.400 -0.032 0.000 2.057 126 K HA 0.006 4.318 4.320 -0.013 0.000 0.207 126 K C 2.104 178.696 176.600 -0.012 0.000 1.049 126 K CA 1.326 57.596 56.287 -0.028 0.000 0.931 126 K CB -0.387 32.088 32.500 -0.040 0.000 0.714 126 K HN 0.143 nan 8.250 nan 0.000 0.440 127 M N 1.002 120.596 119.600 -0.009 0.000 2.117 127 M HA -0.084 4.388 4.480 -0.013 0.000 0.262 127 M C 2.081 178.385 176.300 0.005 0.000 1.065 127 M CA 1.633 56.933 55.300 0.001 0.000 1.114 127 M CB -1.065 31.536 32.600 0.002 0.000 1.361 127 M HN 0.217 nan 8.290 nan 0.000 0.408 128 K N 0.717 121.118 120.400 0.002 0.000 2.032 128 K HA -0.204 4.109 4.320 -0.013 0.000 0.209 128 K C 1.811 178.417 176.600 0.011 0.000 1.048 128 K CA 1.796 58.087 56.287 0.006 0.000 0.927 128 K CB -0.038 32.463 32.500 0.002 0.000 0.712 128 K HN 0.397 nan 8.250 nan 0.000 0.441 129 E N 0.409 120.613 120.200 0.006 0.000 2.110 129 E HA -0.176 4.166 4.350 -0.013 0.000 0.193 129 E C 2.106 178.719 176.600 0.021 0.000 0.988 129 E CA 1.314 57.720 56.400 0.010 0.000 0.804 129 E CB -0.110 29.590 29.700 0.001 0.000 0.745 129 E HN 0.363 nan 8.360 nan 0.000 0.458 130 I N 1.129 121.711 120.570 0.020 0.000 2.163 130 I HA -0.307 3.855 4.170 -0.013 0.000 0.243 130 I C 2.544 178.697 176.117 0.061 0.000 1.085 130 I CA 1.126 62.444 61.300 0.030 0.000 1.347 130 I CB -0.294 37.715 38.000 0.015 0.000 1.044 130 I HN 0.098 nan 8.210 nan 0.000 0.408 131 A N 0.322 123.175 122.820 0.056 0.000 1.902 131 A HA -0.235 4.077 4.320 -0.013 0.000 0.217 131 A C 2.198 179.839 177.584 0.095 0.000 1.181 131 A CA 1.774 53.864 52.037 0.089 0.000 0.623 131 A CB -0.628 18.406 19.000 0.057 0.000 0.818 131 A HN 0.466 nan 8.150 nan 0.000 0.443 132 E N -0.244 119.987 120.200 0.052 0.000 2.110 132 E HA -0.100 4.242 4.350 -0.013 0.000 0.193 132 E C 2.281 178.900 176.600 0.031 0.000 0.988 132 E CA 0.853 57.270 56.400 0.030 0.000 0.804 132 E CB -0.293 29.416 29.700 0.015 0.000 0.745 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 A N 0.828 123.679 122.820 0.052 0.000 1.902 133 A HA -0.217 4.095 4.320 -0.013 0.000 0.217 133 A C 2.032 179.668 177.584 0.086 0.000 1.181 133 A CA 1.417 53.488 52.037 0.056 0.000 0.623 133 A CB -0.609 18.427 19.000 0.060 0.000 0.818 133 A HN 0.401 nan 8.150 nan 0.000 0.443 134 Y N 0.101 120.397 120.300 -0.007 0.000 2.206 134 Y HA 0.057 4.599 4.550 -0.013 0.000 0.292 134 Y C 1.821 177.717 175.900 -0.006 0.000 1.123 134 Y CA 1.483 59.578 58.100 -0.007 0.000 1.142 134 Y CB -0.242 38.213 38.460 -0.009 0.000 1.006 134 Y HN 0.167 nan 8.280 nan 0.000 0.518 135 L N -0.544 120.578 121.223 -0.168 0.000 2.240 135 L HA 0.115 4.448 4.340 -0.013 0.000 0.211 135 L C 1.859 178.630 176.870 -0.165 0.000 1.106 135 L CA 0.913 55.610 54.840 -0.238 0.000 0.793 135 L CB -0.753 41.263 42.059 -0.071 0.000 0.927 135 L HN 0.477 nan 8.230 nan 0.000 0.446 136 G N 0.762 109.503 108.800 -0.098 0.000 2.160 136 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.251 136 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.251 136 G C 0.125 174.998 174.900 -0.046 0.000 1.008 136 G CA 0.336 45.396 45.100 -0.066 0.000 0.724 136 G HN 0.382 nan 8.290 nan 0.000 0.514 137 K N -0.401 119.977 120.400 -0.037 0.000 2.477 137 K HA 0.519 4.832 4.320 -0.013 0.000 0.255 137 K C -0.104 176.489 176.600 -0.013 0.000 0.952 137 K CA -0.738 55.534 56.287 -0.025 0.000 0.826 137 K CB 1.534 34.017 32.500 -0.028 0.000 1.331 137 K HN 0.041 nan 8.250 nan 0.000 0.437 138 T N 1.534 116.083 114.554 -0.009 0.000 2.902 138 T HA 0.104 4.446 4.350 -0.013 0.000 0.301 138 T C -0.222 174.476 174.700 -0.002 0.000 1.012 138 T CA -0.172 61.926 62.100 -0.004 0.000 1.151 138 T CB 0.262 69.129 68.868 -0.003 0.000 0.946 138 T HN 0.126 nan 8.240 nan 0.000 0.542 139 V N 4.471 124.386 119.914 0.002 0.000 2.384 139 V HA 0.345 4.457 4.120 -0.013 0.000 0.287 139 V C 0.729 176.824 176.094 0.002 0.000 1.020 139 V CA -0.357 61.945 62.300 0.003 0.000 0.850 139 V CB 1.598 33.427 31.823 0.010 0.000 0.987 139 V HN 1.064 nan 8.190 nan 0.000 0.436 140 T N 2.654 117.208 114.554 0.000 0.000 3.125 140 T HA 0.138 4.480 4.350 -0.013 0.000 0.252 140 T C 0.634 175.333 174.700 -0.002 0.000 0.981 140 T CA -0.028 62.072 62.100 -0.000 0.000 1.069 140 T CB 0.132 69.000 68.868 -0.001 0.000 1.091 140 T HN 0.602 nan 8.240 nan 0.000 0.460 141 N N 1.579 120.277 118.700 -0.003 0.000 2.497 141 N HA 0.572 5.304 4.740 -0.013 0.000 0.271 141 N C -0.833 174.672 175.510 -0.007 0.000 1.142 141 N CA -0.211 52.835 53.050 -0.006 0.000 0.965 141 N CB 0.885 39.367 38.487 -0.008 0.000 1.077 141 N HN 0.432 nan 8.380 nan 0.000 0.462 142 A N 1.633 124.447 122.820 -0.010 0.000 2.549 142 A HA 0.524 4.836 4.320 -0.013 0.000 0.297 142 A C -1.054 176.519 177.584 -0.018 0.000 1.061 142 A CA -0.616 51.414 52.037 -0.012 0.000 0.690 142 A CB 1.177 20.172 19.000 -0.008 0.000 1.287 142 A HN 0.400 nan 8.150 nan 0.000 0.402 143 V N 1.964 121.864 119.914 -0.024 0.000 2.407 143 V HA 0.500 4.612 4.120 -0.013 0.000 0.278 143 V C -0.208 175.868 176.094 -0.030 0.000 1.037 143 V CA -0.318 61.963 62.300 -0.032 0.000 0.900 143 V CB 1.340 33.137 31.823 -0.044 0.000 0.983 143 V HN 0.669 nan 8.190 nan 0.000 0.459 144 V N 4.209 124.104 119.914 -0.031 0.000 2.628 144 V HA 0.605 4.717 4.120 -0.013 0.000 0.306 144 V C 0.316 176.380 176.094 -0.049 0.000 1.045 144 V CA -0.525 61.756 62.300 -0.031 0.000 0.905 144 V CB 2.274 34.086 31.823 -0.018 0.000 0.997 144 V HN 0.996 nan 8.190 nan 0.000 0.436 145 T N 1.313 115.829 114.554 -0.063 0.000 2.943 145 T HA 0.880 5.222 4.350 -0.013 0.000 0.284 145 T C -0.440 174.167 174.700 -0.154 0.000 1.015 145 T CA -0.643 61.396 62.100 -0.101 0.000 1.042 145 T CB 1.847 70.656 68.868 -0.099 0.000 1.055 145 T HN 1.071 nan 8.240 nan 0.000 0.500 146 V N -2.764 117.008 119.914 -0.236 0.000 3.147 146 V HA 0.747 4.859 4.120 -0.013 0.000 0.306 146 V C -3.306 172.443 176.094 -0.575 0.000 1.209 146 V CA -3.185 58.832 62.300 -0.470 0.000 1.023 146 V CB 1.432 33.038 31.823 -0.362 0.000 1.059 146 V HN 0.705 nan 8.190 nan 0.000 0.435 147 P HA 0.255 nan 4.420 nan 0.000 0.267 147 P C 0.776 177.699 177.300 -0.628 0.000 1.200 147 P CA 0.705 63.302 63.100 -0.838 0.000 0.772 147 P CB 0.919 31.772 31.700 -1.411 0.000 0.855 148 A N 3.096 125.710 122.820 -0.342 0.000 2.024 148 A HA -0.215 4.097 4.320 -0.013 0.000 0.220 148 A C 1.597 179.153 177.584 -0.046 0.000 1.164 148 A CA 1.709 53.666 52.037 -0.133 0.000 0.643 148 A CB -1.666 17.321 19.000 -0.020 0.000 0.806 148 A HN 0.757 nan 8.150 nan 0.000 0.451 149 Y N -3.735 116.605 120.300 0.067 0.000 2.546 149 Y HA 0.441 4.983 4.550 -0.014 0.000 0.287 149 Y C 0.226 176.270 175.900 0.241 0.000 1.158 149 Y CA -1.703 56.470 58.100 0.122 0.000 1.307 149 Y CB -0.767 37.751 38.460 0.096 0.000 1.036 149 Y HN 0.059 nan 8.280 nan 0.000 0.532 150 F N 4.285 124.070 119.950 -0.274 0.000 2.608 150 F HA 0.049 4.568 4.527 -0.012 0.000 0.380 150 F C 0.784 176.573 175.800 -0.018 0.000 1.083 150 F CA -0.878 57.050 58.000 -0.121 0.000 1.266 150 F CB -0.113 38.779 39.000 -0.180 0.000 1.076 150 F HN 0.330 nan 8.300 nan 0.000 0.574 151 N N 1.392 120.134 118.700 0.070 0.000 2.418 151 N HA 0.096 4.829 4.740 -0.013 0.000 0.283 151 N C 0.454 175.975 175.510 0.018 0.000 1.267 151 N CA -0.397 52.677 53.050 0.039 0.000 0.975 151 N CB 0.252 38.746 38.487 0.011 0.000 1.167 151 N HN 0.354 nan 8.380 nan 0.000 0.581 152 D N -0.759 119.648 120.400 0.013 0.000 2.144 152 D HA -0.081 4.551 4.640 -0.013 0.000 0.199 152 D C 1.503 177.796 176.300 -0.011 0.000 0.984 152 D CA 1.166 55.172 54.000 0.008 0.000 0.834 152 D CB -0.367 40.438 40.800 0.008 0.000 0.955 152 D HN 0.531 nan 8.370 nan 0.000 0.465 153 S N 0.573 116.255 115.700 -0.031 0.000 2.368 153 S HA -0.178 4.284 4.470 -0.013 0.000 0.225 153 S C 1.929 176.485 174.600 -0.073 0.000 1.030 153 S CA 0.968 59.139 58.200 -0.047 0.000 0.999 153 S CB -0.172 62.998 63.200 -0.050 0.000 0.844 153 S HN 0.377 nan 8.310 nan 0.000 0.459 154 Q N 0.460 120.178 119.800 -0.136 0.000 2.079 154 Q HA 0.011 4.344 4.340 -0.013 0.000 0.200 154 Q C 2.445 178.442 176.000 -0.004 0.000 0.974 154 Q CA 0.935 56.594 55.803 -0.241 0.000 0.840 154 Q CB -0.114 28.154 28.738 -0.783 0.000 0.898 154 Q HN 0.433 nan 8.270 nan 0.000 0.430 155 R N 0.244 120.782 120.500 0.064 0.000 2.081 155 R HA -0.182 4.150 4.340 -0.013 0.000 0.235 155 R C 2.314 178.643 176.300 0.048 0.000 1.131 155 R CA 1.457 57.617 56.100 0.100 0.000 0.960 155 R CB -0.160 30.184 30.300 0.073 0.000 0.856 155 R HN 0.136 nan 8.270 nan 0.000 0.436 156 Q N 0.748 120.558 119.800 0.017 0.000 2.084 156 Q HA -0.089 4.243 4.340 -0.013 0.000 0.202 156 Q C 1.913 177.913 176.000 0.001 0.000 0.978 156 Q CA 2.076 57.881 55.803 0.003 0.000 0.844 156 Q CB -0.239 28.493 28.738 -0.010 0.000 0.898 156 Q HN 0.344 nan 8.270 nan 0.000 0.426 157 A N -0.913 121.905 122.820 -0.003 0.000 1.969 157 A HA -0.132 4.180 4.320 -0.013 0.000 0.218 157 A C 2.242 179.840 177.584 0.023 0.000 1.169 157 A CA 1.797 53.832 52.037 -0.003 0.000 0.635 157 A CB -0.834 18.157 19.000 -0.014 0.000 0.810 157 A HN 0.486 nan 8.150 nan 0.000 0.445 158 T N -0.364 114.221 114.554 0.051 0.000 2.777 158 T HA -0.117 4.225 4.350 -0.013 0.000 0.266 158 T C 1.980 176.700 174.700 0.034 0.000 1.040 158 T CA 1.618 63.757 62.100 0.065 0.000 1.141 158 T CB -0.158 68.779 68.868 0.115 0.000 0.868 158 T HN 0.632 nan 8.240 nan 0.000 0.444 159 K N 0.945 121.361 120.400 0.026 0.000 2.063 159 K HA -0.187 4.125 4.320 -0.013 0.000 0.208 159 K C 1.768 178.373 176.600 0.008 0.000 1.048 159 K CA 1.813 58.107 56.287 0.012 0.000 0.928 159 K CB -0.137 32.367 32.500 0.007 0.000 0.713 159 K HN 0.136 nan 8.250 nan 0.000 0.442 160 D N 0.374 120.777 120.400 0.005 0.000 2.144 160 D HA -0.144 4.489 4.640 -0.013 0.000 0.199 160 D C 1.799 178.104 176.300 0.009 0.000 0.984 160 D CA 1.348 55.349 54.000 0.001 0.000 0.834 160 D CB -0.298 40.495 40.800 -0.012 0.000 0.955 160 D HN 0.397 nan 8.370 nan 0.000 0.465 161 A N 0.837 123.666 122.820 0.015 0.000 1.908 161 A HA -0.079 4.233 4.320 -0.013 0.000 0.218 161 A C 2.400 179.990 177.584 0.011 0.000 1.181 161 A CA 2.246 54.294 52.037 0.017 0.000 0.627 161 A CB -1.177 17.835 19.000 0.020 0.000 0.818 161 A HN 0.311 nan 8.150 nan 0.000 0.445 162 G N -1.003 107.802 108.800 0.008 0.000 2.459 162 G HA2 -0.202 3.750 3.960 -0.013 0.000 0.217 162 G HA3 -0.202 3.750 3.960 -0.013 0.000 0.217 162 G C 1.599 176.502 174.900 0.005 0.000 1.183 162 G CA 1.740 46.842 45.100 0.004 0.000 0.776 162 G HN 0.440 nan 8.290 nan 0.000 0.552 163 T N 1.449 116.006 114.554 0.005 0.000 2.720 163 T HA -0.095 4.247 4.350 -0.013 0.000 0.268 163 T C 2.390 177.096 174.700 0.010 0.000 1.037 163 T CA 1.189 63.292 62.100 0.006 0.000 1.144 163 T CB -0.199 68.671 68.868 0.004 0.000 0.864 163 T HN 0.260 nan 8.240 nan 0.000 0.444 164 I N 1.397 121.976 120.570 0.015 0.000 2.286 164 I HA -0.152 4.010 4.170 -0.013 0.000 0.248 164 I C 2.652 178.781 176.117 0.019 0.000 1.115 164 I CA 1.049 62.363 61.300 0.023 0.000 1.392 164 I CB -0.350 37.671 38.000 0.035 0.000 1.065 164 I HN 0.182 nan 8.210 nan 0.000 0.418 165 A N 0.278 123.104 122.820 0.011 0.000 2.235 165 A HA 0.258 4.570 4.320 -0.013 0.000 0.208 165 A C 1.881 179.468 177.584 0.005 0.000 1.172 165 A CA 0.800 52.840 52.037 0.005 0.000 0.786 165 A CB -0.770 18.229 19.000 -0.002 0.000 0.804 165 A HN 0.594 nan 8.150 nan 0.000 0.479 166 G N -1.389 107.415 108.800 0.007 0.000 2.143 166 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.249 166 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.249 166 G C 0.058 174.960 174.900 0.004 0.000 0.981 166 G CA 0.332 45.436 45.100 0.006 0.000 0.665 166 G HN 0.443 nan 8.290 nan 0.000 0.528 167 L N 0.547 121.772 121.223 0.002 0.000 2.350 167 L HA 0.334 4.666 4.340 -0.013 0.000 0.275 167 L C 0.858 177.728 176.870 -0.000 0.000 1.099 167 L CA -0.625 54.216 54.840 0.000 0.000 0.808 167 L CB 1.155 43.214 42.059 -0.001 0.000 1.149 167 L HN 0.291 nan 8.230 nan 0.000 0.442 168 N N 2.188 120.887 118.700 -0.002 0.000 2.462 168 N HA 0.171 4.904 4.740 -0.013 0.000 0.242 168 N C -1.066 174.440 175.510 -0.006 0.000 1.010 168 N CA -0.551 52.496 53.050 -0.003 0.000 0.939 168 N CB 1.182 39.667 38.487 -0.004 0.000 1.127 168 N HN 0.271 nan 8.380 nan 0.000 0.509 169 V N 5.657 125.567 119.914 -0.006 0.000 2.387 169 V HA 0.016 4.128 4.120 -0.013 0.000 0.260 169 V C 1.570 177.657 176.094 -0.011 0.000 1.054 169 V CA -0.394 61.901 62.300 -0.009 0.000 0.967 169 V CB 0.765 32.585 31.823 -0.006 0.000 1.036 169 V HN 0.709 nan 8.190 nan 0.000 0.481 170 L N 4.073 125.287 121.223 -0.015 0.000 2.046 170 L HA 0.079 4.411 4.340 -0.013 0.000 0.208 170 L C 1.208 178.066 176.870 -0.020 0.000 1.077 170 L CA 1.552 56.381 54.840 -0.018 0.000 0.747 170 L CB -0.803 41.242 42.059 -0.023 0.000 0.896 170 L HN 0.719 nan 8.230 nan 0.000 0.432 171 R N -1.479 119.006 120.500 -0.024 0.000 2.664 171 R HA 0.311 4.643 4.340 -0.013 0.000 0.260 171 R C -1.629 174.652 176.300 -0.031 0.000 1.062 171 R CA -0.641 55.443 56.100 -0.028 0.000 0.902 171 R CB 1.184 31.462 30.300 -0.036 0.000 1.258 171 R HN -0.200 nan 8.270 nan 0.000 0.465 172 I N 6.066 126.619 120.570 -0.028 0.000 2.304 172 I HA 0.336 4.498 4.170 -0.013 0.000 0.291 172 I C 0.427 176.512 176.117 -0.053 0.000 1.018 172 I CA -0.394 60.886 61.300 -0.033 0.000 1.260 172 I CB 0.839 38.833 38.000 -0.010 0.000 1.390 172 I HN 0.537 nan 8.210 nan 0.000 0.475 173 I N 4.148 124.671 120.570 -0.078 0.000 2.846 173 I HA 0.573 4.736 4.170 -0.013 0.000 0.307 173 I C -0.146 175.894 176.117 -0.129 0.000 1.053 173 I CA -0.953 60.281 61.300 -0.110 0.000 1.050 173 I CB 1.817 39.733 38.000 -0.140 0.000 1.239 173 I HN 0.252 nan 8.210 nan 0.000 0.439 174 N N 3.348 121.962 118.700 -0.145 0.000 2.492 174 N HA 0.060 4.792 4.740 -0.013 0.000 0.262 174 N C 0.614 176.034 175.510 -0.151 0.000 1.202 174 N CA 0.043 53.001 53.050 -0.153 0.000 0.926 174 N CB 0.988 39.401 38.487 -0.123 0.000 1.078 174 N HN 0.713 nan 8.380 nan 0.000 0.454 175 E N 2.402 122.506 120.200 -0.159 0.000 2.065 175 E HA -0.200 4.142 4.350 -0.013 0.000 0.201 175 E C -0.803 175.756 176.600 -0.068 0.000 1.016 175 E CA 1.375 57.706 56.400 -0.116 0.000 0.818 175 E CB -0.621 28.999 29.700 -0.134 0.000 0.749 175 E HN 0.595 nan 8.360 nan 0.000 0.453 176 P HA -0.126 nan 4.420 nan 0.000 0.218 176 P C 1.240 178.537 177.300 -0.005 0.000 1.149 176 P CA 1.410 64.507 63.100 -0.005 0.000 0.817 176 P CB -0.061 31.647 31.700 0.013 0.000 0.785 177 T N 0.299 114.799 114.554 -0.090 0.000 2.708 177 T HA -0.112 4.230 4.350 -0.013 0.000 0.266 177 T C 2.058 176.623 174.700 -0.226 0.000 1.037 177 T CA 1.860 63.800 62.100 -0.266 0.000 1.146 177 T CB -0.853 67.714 68.868 -0.502 0.000 0.865 177 T HN 0.090 nan 8.240 nan 0.000 0.435 178 A N 1.491 124.223 122.820 -0.147 0.000 1.883 178 A HA 0.076 4.388 4.320 -0.013 0.000 0.217 178 A C 2.654 180.246 177.584 0.013 0.000 1.186 178 A CA 2.011 54.004 52.037 -0.073 0.000 0.624 178 A CB -1.186 17.782 19.000 -0.053 0.000 0.822 178 A HN 0.517 nan 8.150 nan 0.000 0.444 179 A N -0.207 122.637 122.820 0.040 0.000 1.908 179 A HA 0.121 4.433 4.320 -0.013 0.000 0.218 179 A C 2.522 180.223 177.584 0.195 0.000 1.181 179 A CA 2.293 54.400 52.037 0.116 0.000 0.627 179 A CB -1.053 18.017 19.000 0.118 0.000 0.818 179 A HN 1.106 nan 8.150 nan 0.000 0.445 180 A N -0.217 122.707 122.820 0.175 0.000 1.898 180 A HA -0.054 4.258 4.320 -0.013 0.000 0.216 180 A C 2.120 179.857 177.584 0.255 0.000 1.181 180 A CA 1.448 53.630 52.037 0.243 0.000 0.620 180 A CB -0.598 18.591 19.000 0.315 0.000 0.819 180 A HN 0.495 nan 8.150 nan 0.000 0.442 181 I N -0.141 120.544 120.570 0.192 0.000 2.208 181 I HA -0.318 3.845 4.170 -0.013 0.000 0.245 181 I C 2.981 179.176 176.117 0.131 0.000 1.097 181 I CA 1.037 62.431 61.300 0.157 0.000 1.363 181 I CB -0.346 37.682 38.000 0.046 0.000 1.051 181 I HN 0.372 nan 8.210 nan 0.000 0.413 182 A N 0.149 123.027 122.820 0.097 0.000 1.917 182 A HA -0.254 4.058 4.320 -0.013 0.000 0.219 182 A C 1.924 179.366 177.584 -0.236 0.000 1.182 182 A CA 1.778 53.796 52.037 -0.033 0.000 0.633 182 A CB -0.974 17.881 19.000 -0.243 0.000 0.819 182 A HN 0.505 nan 8.150 nan 0.000 0.448 183 Y N -0.652 119.639 120.300 -0.016 0.000 2.466 183 Y HA 0.346 4.890 4.550 -0.010 0.000 0.272 183 Y C 1.760 177.675 175.900 0.026 0.000 1.169 183 Y CA 0.131 58.219 58.100 -0.021 0.000 1.285 183 Y CB -0.196 38.246 38.460 -0.029 0.000 1.078 183 Y HN 0.450 nan 8.280 nan 0.000 0.523 184 G N 0.742 109.636 108.800 0.156 0.000 2.249 184 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.273 184 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.273 184 G C 0.806 175.769 174.900 0.106 0.000 1.036 184 G CA 0.619 45.793 45.100 0.123 0.000 0.824 184 G HN 0.501 nan 8.290 nan 0.000 0.504 185 L N 0.192 121.492 121.223 0.128 0.000 2.552 185 L HA 0.090 4.422 4.340 -0.013 0.000 0.227 185 L C 2.236 179.099 176.870 -0.012 0.000 1.146 185 L CA 1.125 56.003 54.840 0.063 0.000 0.858 185 L CB -0.184 41.922 42.059 0.078 0.000 0.969 185 L HN 0.460 nan 8.230 nan 0.000 0.451 186 D N -0.892 119.513 120.400 0.008 0.000 2.340 186 D HA -0.086 4.546 4.640 -0.013 0.000 0.220 186 D C 1.201 177.466 176.300 -0.058 0.000 1.039 186 D CA 0.375 54.312 54.000 -0.105 0.000 0.866 186 D CB 0.134 40.874 40.800 -0.099 0.000 0.913 186 D HN 0.146 nan 8.370 nan 0.000 0.523 187 K N 0.385 120.779 120.400 -0.010 0.000 2.438 187 K HA 0.145 4.458 4.320 -0.013 0.000 0.205 187 K C 0.191 176.787 176.600 -0.007 0.000 1.033 187 K CA -0.318 55.968 56.287 -0.002 0.000 1.089 187 K CB 1.129 33.644 32.500 0.025 0.000 0.857 187 K HN -0.015 nan 8.250 nan 0.000 0.522 188 K N 1.378 121.764 120.400 -0.022 0.000 2.237 188 K HA 0.185 4.498 4.320 -0.013 0.000 0.270 188 K C 0.218 176.800 176.600 -0.029 0.000 1.015 188 K CA -0.506 55.769 56.287 -0.020 0.000 0.949 188 K CB 1.258 33.739 32.500 -0.030 0.000 0.976 188 K HN -0.255 nan 8.250 nan 0.000 0.472 189 V N 2.444 122.348 119.914 -0.016 0.000 2.403 189 V HA 0.394 4.506 4.120 -0.013 0.000 0.265 189 V C 0.936 177.017 176.094 -0.021 0.000 1.034 189 V CA 0.527 62.818 62.300 -0.015 0.000 1.036 189 V CB -0.138 31.682 31.823 -0.005 0.000 1.032 189 V HN 0.971 nan 8.190 nan 0.000 0.478 190 G N 3.346 112.126 108.800 -0.033 0.000 2.327 190 G HA2 0.589 4.541 3.960 -0.013 0.000 0.291 190 G HA3 0.589 4.541 3.960 -0.013 0.000 0.291 190 G C -0.434 174.433 174.900 -0.055 0.000 1.290 190 G CA 0.107 45.184 45.100 -0.039 0.000 0.857 190 G HN 0.795 nan 8.290 nan 0.000 0.520 191 A N -0.557 122.228 122.820 -0.058 0.000 3.893 191 A HA 0.747 5.059 4.320 -0.013 0.000 0.178 191 A C 0.964 178.480 177.584 -0.114 0.000 1.767 191 A CA 1.043 53.041 52.037 -0.065 0.000 1.675 191 A CB -0.531 18.447 19.000 -0.037 0.000 1.358 191 A HN 1.229 nan 8.150 nan 0.000 0.477 192 E N 1.105 121.238 120.200 -0.112 0.000 2.390 192 E HA 0.293 4.635 4.350 -0.013 0.000 0.261 192 E C -0.964 175.431 176.600 -0.341 0.000 1.076 192 E CA 0.035 56.339 56.400 -0.160 0.000 0.905 192 E CB 0.616 30.266 29.700 -0.084 0.000 0.984 192 E HN 0.418 nan 8.360 nan 0.000 0.427 193 R N 2.363 122.642 120.500 -0.368 0.000 2.532 193 R HA 0.328 4.660 4.340 -0.013 0.000 0.297 193 R C -0.812 175.379 176.300 -0.181 0.000 0.984 193 R CA -0.659 55.086 56.100 -0.592 0.000 0.884 193 R CB 1.377 31.422 30.300 -0.425 0.000 1.182 193 R HN 0.597 nan 8.270 nan 0.000 0.442 194 N N 1.315 120.087 118.700 0.120 0.000 2.419 194 N HA 0.291 5.023 4.740 -0.013 0.000 0.264 194 N C -1.048 174.544 175.510 0.135 0.000 1.031 194 N CA -0.407 52.748 53.050 0.174 0.000 0.951 194 N CB 1.802 40.429 38.487 0.233 0.000 1.101 194 N HN 0.084 nan 8.380 nan 0.000 0.488 195 V N 3.049 123.009 119.914 0.075 0.000 2.487 195 V HA 0.340 4.453 4.120 -0.013 0.000 0.298 195 V C -0.380 175.747 176.094 0.055 0.000 1.028 195 V CA -0.823 61.506 62.300 0.048 0.000 0.860 195 V CB 1.743 33.594 31.823 0.047 0.000 0.991 195 V HN 0.528 nan 8.190 nan 0.000 0.427 196 L N 5.979 127.217 121.223 0.025 0.000 2.272 196 L HA 0.590 4.922 4.340 -0.013 0.000 0.289 196 L C -0.748 176.161 176.870 0.065 0.000 1.032 196 L CA -0.297 54.582 54.840 0.066 0.000 0.810 196 L CB 0.792 42.911 42.059 0.099 0.000 1.205 196 L HN 0.453 nan 8.230 nan 0.000 0.422 197 I N 5.589 126.213 120.570 0.091 0.000 2.315 197 I HA 0.185 4.347 4.170 -0.013 0.000 0.291 197 I C -0.598 175.614 176.117 0.159 0.000 1.006 197 I CA -0.136 61.226 61.300 0.104 0.000 1.265 197 I CB 0.950 38.994 38.000 0.072 0.000 1.387 197 I HN 0.530 nan 8.210 nan 0.000 0.475 198 F N 6.540 126.521 119.950 0.053 0.000 2.325 198 F HA 0.352 4.874 4.527 -0.010 0.000 0.369 198 F C -0.152 175.745 175.800 0.163 0.000 1.095 198 F CA -0.508 57.569 58.000 0.129 0.000 1.082 198 F CB 0.545 39.629 39.000 0.140 0.000 1.289 198 F HN 0.369 nan 8.300 nan 0.000 0.462 199 D N 6.834 127.233 120.400 -0.001 0.000 2.461 199 D HA 0.213 4.845 4.640 -0.013 0.000 0.240 199 D C -1.636 174.740 176.300 0.126 0.000 1.094 199 D CA -0.315 53.728 54.000 0.071 0.000 0.868 199 D CB 1.187 42.005 40.800 0.028 0.000 1.062 199 D HN 0.493 nan 8.370 nan 0.000 0.530 200 L N 4.468 125.786 121.223 0.159 0.000 2.301 200 L HA 0.675 5.007 4.340 -0.013 0.000 0.278 200 L C 0.396 177.352 176.870 0.143 0.000 1.022 200 L CA -0.215 54.724 54.840 0.164 0.000 0.854 200 L CB 1.210 43.314 42.059 0.074 0.000 1.226 200 L HN 0.378 nan 8.230 nan 0.000 0.429 201 G N 2.327 111.202 108.800 0.125 0.000 2.945 201 G HA2 0.420 4.372 3.960 -0.013 0.000 0.156 201 G HA3 0.420 4.372 3.960 -0.013 0.000 0.156 201 G C 0.646 175.602 174.900 0.094 0.000 1.375 201 G CA 0.017 45.182 45.100 0.108 0.000 1.039 201 G HN 0.655 nan 8.290 nan 0.000 0.586 202 G N -1.209 107.663 108.800 0.120 0.000 2.453 202 G HA2 0.330 4.282 3.960 -0.013 0.000 0.215 202 G HA3 0.330 4.282 3.960 -0.013 0.000 0.215 202 G C 1.135 176.077 174.900 0.069 0.000 1.147 202 G CA 1.419 46.596 45.100 0.128 0.000 0.802 202 G HN 1.127 nan 8.290 nan 0.000 0.535 203 G N -0.814 108.032 108.800 0.076 0.000 3.443 203 G HA2 0.396 4.348 3.960 -0.013 0.000 0.252 203 G HA3 0.396 4.348 3.960 -0.013 0.000 0.252 203 G C 0.254 175.170 174.900 0.027 0.000 1.015 203 G CA 0.891 46.022 45.100 0.052 0.000 0.891 203 G HN 0.707 nan 8.290 nan 0.000 0.510 204 T N -2.170 112.418 114.554 0.056 0.000 2.900 204 T HA 0.665 5.008 4.350 -0.013 0.000 0.303 204 T C -1.815 172.979 174.700 0.155 0.000 1.142 204 T CA -0.897 61.249 62.100 0.077 0.000 1.007 204 T CB 2.667 71.581 68.868 0.077 0.000 1.156 204 T HN 0.166 nan 8.240 nan 0.000 0.490 205 F N 1.941 121.865 119.950 -0.043 0.000 2.499 205 F HA 0.583 5.102 4.527 -0.015 0.000 0.333 205 F C -1.522 174.224 175.800 -0.091 0.000 1.138 205 F CA -1.578 56.365 58.000 -0.095 0.000 0.945 205 F CB 1.262 40.199 39.000 -0.105 0.000 1.181 205 F HN 0.615 nan 8.300 nan 0.000 0.435 206 D N 5.971 126.160 120.400 -0.350 0.000 2.492 206 D HA 0.398 5.030 4.640 -0.013 0.000 0.248 206 D C -0.948 175.042 176.300 -0.516 0.000 1.101 206 D CA -0.136 53.642 54.000 -0.371 0.000 0.840 206 D CB 2.861 43.619 40.800 -0.070 0.000 1.209 206 D HN 0.217 nan 8.370 nan 0.000 0.524 207 V N 1.818 121.400 119.914 -0.553 0.000 2.435 207 V HA 0.456 4.569 4.120 -0.013 0.000 0.290 207 V C 0.050 176.071 176.094 -0.122 0.000 1.030 207 V CA -0.352 61.754 62.300 -0.323 0.000 0.881 207 V CB 1.744 33.369 31.823 -0.330 0.000 0.983 207 V HN 0.468 nan 8.190 nan 0.000 0.445 208 S N 5.365 121.049 115.700 -0.027 0.000 2.538 208 S HA 0.694 5.156 4.470 -0.013 0.000 0.288 208 S C -0.646 173.989 174.600 0.058 0.000 1.108 208 S CA -0.460 57.753 58.200 0.022 0.000 0.971 208 S CB 1.630 64.847 63.200 0.029 0.000 1.041 208 S HN 0.532 nan 8.310 nan 0.000 0.483 209 I N 3.536 124.146 120.570 0.067 0.000 2.362 209 I HA 0.412 4.575 4.170 -0.013 0.000 0.289 209 I C -0.883 175.283 176.117 0.082 0.000 0.994 209 I CA -0.522 60.828 61.300 0.084 0.000 1.158 209 I CB 1.021 39.079 38.000 0.095 0.000 1.315 209 I HN 0.321 nan 8.210 nan 0.000 0.451 210 L N 5.491 126.766 121.223 0.087 0.000 2.334 210 L HA 0.571 4.904 4.340 -0.013 0.000 0.276 210 L C -0.217 176.690 176.870 0.061 0.000 1.014 210 L CA -0.593 54.302 54.840 0.092 0.000 0.815 210 L CB 1.981 44.124 42.059 0.141 0.000 1.268 210 L HN 0.464 nan 8.230 nan 0.000 0.428 211 T N 3.610 118.187 114.554 0.038 0.000 2.788 211 T HA 0.556 4.898 4.350 -0.013 0.000 0.296 211 T C -0.114 174.544 174.700 -0.071 0.000 1.009 211 T CA -0.222 61.876 62.100 -0.005 0.000 0.949 211 T CB 0.603 69.477 68.868 0.011 0.000 0.946 211 T HN 0.267 nan 8.240 nan 0.000 0.453 212 I N 3.394 123.874 120.570 -0.149 0.000 2.321 212 I HA 0.524 4.687 4.170 -0.013 0.000 0.291 212 I C 0.262 176.223 176.117 -0.260 0.000 0.998 212 I CA -0.417 60.700 61.300 -0.306 0.000 1.227 212 I CB 1.155 38.891 38.000 -0.441 0.000 1.368 212 I HN 0.563 nan 8.210 nan 0.000 0.466 213 E N 5.040 125.093 120.200 -0.245 0.000 2.363 213 E HA 0.130 4.473 4.350 -0.013 0.000 0.281 213 E C -0.976 175.537 176.600 -0.146 0.000 0.953 213 E CA -0.507 55.790 56.400 -0.171 0.000 0.778 213 E CB 1.404 31.038 29.700 -0.110 0.000 1.220 213 E HN 0.620 nan 8.360 nan 0.000 0.431 214 D N 2.866 123.197 120.400 -0.116 0.000 2.837 214 D HA -0.196 4.436 4.640 -0.013 0.000 0.230 214 D C 0.601 176.856 176.300 -0.075 0.000 1.152 214 D CA 2.521 56.475 54.000 -0.076 0.000 0.736 214 D CB -1.239 39.532 40.800 -0.049 0.000 1.084 214 D HN 1.004 nan 8.370 nan 0.000 0.429 215 G N -1.051 107.673 108.800 -0.127 0.000 2.155 215 G HA2 -0.311 3.641 3.960 -0.013 0.000 0.257 215 G HA3 -0.311 3.641 3.960 -0.013 0.000 0.257 215 G C 0.439 175.307 174.900 -0.053 0.000 0.983 215 G CA 0.347 45.393 45.100 -0.090 0.000 0.676 215 G HN 0.633 nan 8.290 nan 0.000 0.528 216 I N 0.335 120.825 120.570 -0.133 0.000 2.321 216 I HA 0.447 4.610 4.170 -0.013 0.000 0.291 216 I C -0.183 175.852 176.117 -0.136 0.000 0.998 216 I CA -0.933 60.351 61.300 -0.027 0.000 1.227 216 I CB 0.908 38.902 38.000 -0.011 0.000 1.368 216 I HN -0.052 nan 8.210 nan 0.000 0.466 217 F N 4.851 124.801 119.950 -0.000 0.000 2.395 217 F HA 0.229 4.748 4.527 -0.012 0.000 0.347 217 F C 0.936 176.741 175.800 0.008 0.000 1.157 217 F CA -0.633 57.369 58.000 0.003 0.000 1.272 217 F CB 0.105 39.106 39.000 0.003 0.000 1.607 217 F HN 0.457 nan 8.300 nan 0.000 0.571 218 E N 2.003 122.268 120.200 0.108 0.000 2.299 218 E HA 0.200 4.543 4.350 -0.013 0.000 0.272 218 E C -0.711 175.942 176.600 0.089 0.000 1.043 218 E CA -0.316 56.133 56.400 0.082 0.000 0.895 218 E CB 0.865 30.590 29.700 0.042 0.000 1.011 218 E HN 0.239 nan 8.360 nan 0.000 0.432 219 V N 7.457 127.424 119.914 0.087 0.000 2.387 219 V HA 0.022 4.134 4.120 -0.013 0.000 0.260 219 V C 1.221 177.354 176.094 0.065 0.000 1.054 219 V CA -0.134 62.214 62.300 0.079 0.000 0.967 219 V CB 0.793 32.660 31.823 0.073 0.000 1.036 219 V HN 0.728 nan 8.190 nan 0.000 0.481 220 K N 2.719 123.158 120.400 0.064 0.000 2.116 220 K HA 0.082 4.395 4.320 -0.013 0.000 0.203 220 K C 0.756 177.388 176.600 0.054 0.000 1.052 220 K CA 0.965 57.287 56.287 0.057 0.000 0.952 220 K CB 0.350 32.886 32.500 0.060 0.000 0.729 220 K HN 0.801 nan 8.250 nan 0.000 0.446 221 S N -0.354 115.380 115.700 0.056 0.000 2.552 221 S HA 0.327 4.789 4.470 -0.013 0.000 0.272 221 S C -0.661 173.965 174.600 0.043 0.000 1.150 221 S CA -0.959 57.270 58.200 0.048 0.000 0.849 221 S CB 2.004 65.232 63.200 0.046 0.000 1.113 221 S HN 0.129 nan 8.310 nan 0.000 0.458 222 T N -1.089 113.484 114.554 0.031 0.000 2.900 222 T HA 0.959 5.302 4.350 -0.013 0.000 0.295 222 T C -0.236 174.441 174.700 -0.038 0.000 1.044 222 T CA -0.327 61.780 62.100 0.011 0.000 0.995 222 T CB 1.302 70.210 68.868 0.066 0.000 1.072 222 T HN 2.006 nan 8.240 nan 0.000 0.473 223 A N 0.487 123.246 122.820 -0.103 0.000 2.568 223 A HA 1.084 5.396 4.320 -0.013 0.000 0.291 223 A C 0.189 177.602 177.584 -0.284 0.000 1.159 223 A CA -0.222 51.726 52.037 -0.148 0.000 0.679 223 A CB 1.017 19.953 19.000 -0.107 0.000 1.285 223 A HN 2.352 nan 8.150 nan 0.000 0.428 224 G N -0.813 107.819 108.800 -0.279 0.000 2.288 224 G HA2 0.445 4.397 3.960 -0.013 0.000 0.227 224 G HA3 0.445 4.397 3.960 -0.013 0.000 0.227 224 G C -2.144 172.691 174.900 -0.109 0.000 1.339 224 G CA 0.294 45.141 45.100 -0.422 0.000 1.057 224 G HN 1.318 nan 8.290 nan 0.000 0.470 225 D N -0.247 120.148 120.400 -0.008 0.000 2.613 225 D HA 0.489 5.121 4.640 -0.013 0.000 0.230 225 D C 1.457 177.801 176.300 0.073 0.000 1.365 225 D CA 0.485 54.539 54.000 0.090 0.000 0.976 225 D CB 1.246 42.164 40.800 0.198 0.000 1.415 225 D HN 0.702 nan 8.370 nan 0.000 0.589 226 T N -0.143 114.429 114.554 0.029 0.000 3.113 226 T HA -0.050 4.292 4.350 -0.013 0.000 0.263 226 T C 0.830 175.406 174.700 -0.207 0.000 1.143 226 T CA 0.903 62.973 62.100 -0.050 0.000 1.090 226 T CB -0.163 68.666 68.868 -0.065 0.000 0.922 226 T HN 0.470 nan 8.240 nan 0.000 0.521 227 H N -0.265 118.826 119.070 0.034 0.000 2.562 227 H HA 0.487 5.035 4.556 -0.013 0.000 0.249 227 H C -0.885 174.443 175.328 0.000 0.000 1.195 227 H CA -0.628 55.428 56.048 0.013 0.000 0.938 227 H CB 0.545 30.287 29.762 -0.034 0.000 1.891 227 H HN 0.240 nan 8.280 nan 0.000 0.595 228 L N 0.701 121.975 121.223 0.085 0.000 2.381 228 L HA 0.702 5.034 4.340 -0.013 0.000 0.274 228 L C -0.223 176.625 176.870 -0.036 0.000 0.988 228 L CA -0.164 54.689 54.840 0.022 0.000 0.824 228 L CB 1.782 43.885 42.059 0.073 0.000 1.263 228 L HN 0.270 nan 8.230 nan 0.000 0.410 229 G N 1.946 110.622 108.800 -0.206 0.000 2.561 229 G HA2 0.391 4.343 3.960 -0.013 0.000 0.310 229 G HA3 0.391 4.343 3.960 -0.013 0.000 0.310 229 G C 0.287 174.815 174.900 -0.621 0.000 1.292 229 G CA -0.116 44.830 45.100 -0.257 0.000 0.811 229 G HN 0.823 nan 8.290 nan 0.000 0.482 230 G N -0.475 108.124 108.800 -0.334 0.000 2.475 230 G HA2 -0.152 3.801 3.960 -0.013 0.000 0.220 230 G HA3 -0.152 3.801 3.960 -0.013 0.000 0.220 230 G C 1.333 176.108 174.900 -0.207 0.000 1.125 230 G CA 1.881 46.835 45.100 -0.243 0.000 0.755 230 G HN 0.744 nan 8.290 nan 0.000 0.565 231 E N 1.054 121.176 120.200 -0.131 0.000 2.118 231 E HA -0.142 4.200 4.350 -0.013 0.000 0.195 231 E C 1.925 178.478 176.600 -0.078 0.000 0.992 231 E CA 1.607 57.983 56.400 -0.041 0.000 0.804 231 E CB -0.259 29.444 29.700 0.005 0.000 0.741 231 E HN 0.468 nan 8.360 nan 0.000 0.458 232 D N -0.617 119.642 120.400 -0.235 0.000 2.144 232 D HA -0.147 4.485 4.640 -0.013 0.000 0.200 232 D C 1.642 177.934 176.300 -0.013 0.000 0.978 232 D CA 1.007 54.906 54.000 -0.168 0.000 0.833 232 D CB -0.185 40.473 40.800 -0.236 0.000 0.961 232 D HN 0.301 nan 8.370 nan 0.000 0.470 233 F N 2.059 122.077 119.950 0.113 0.000 2.146 233 F HA -0.089 4.431 4.527 -0.013 0.000 0.298 233 F C 2.182 178.103 175.800 0.202 0.000 1.096 233 F CA 0.470 58.558 58.000 0.146 0.000 1.275 233 F CB -1.057 38.140 39.000 0.328 0.000 1.008 233 F HN -0.156 nan 8.300 nan 0.000 0.480 234 D N 0.202 120.792 120.400 0.317 0.000 2.117 234 D HA -0.157 4.475 4.640 -0.013 0.000 0.197 234 D C 1.902 178.309 176.300 0.179 0.000 0.987 234 D CA 1.094 55.237 54.000 0.239 0.000 0.829 234 D CB -0.594 40.302 40.800 0.161 0.000 0.961 234 D HN 0.180 nan 8.370 nan 0.000 0.460 235 N N 0.790 119.564 118.700 0.123 0.000 2.104 235 N HA -0.117 4.616 4.740 -0.013 0.000 0.190 235 N C 1.774 177.339 175.510 0.092 0.000 1.024 235 N CA 0.721 53.824 53.050 0.088 0.000 0.853 235 N CB -0.138 38.380 38.487 0.051 0.000 1.008 235 N HN 0.170 nan 8.380 nan 0.000 0.424 236 R N 0.524 121.082 120.500 0.096 0.000 2.081 236 R HA 0.027 4.359 4.340 -0.013 0.000 0.235 236 R C 2.214 178.552 176.300 0.062 0.000 1.131 236 R CA 0.851 56.982 56.100 0.051 0.000 0.960 236 R CB -0.521 29.781 30.300 0.003 0.000 0.856 236 R HN 0.402 nan 8.270 nan 0.000 0.436 237 M N 0.055 119.730 119.600 0.126 0.000 2.132 237 M HA -0.132 4.341 4.480 -0.013 0.000 0.263 237 M C 2.393 178.811 176.300 0.196 0.000 1.065 237 M CA 1.352 56.730 55.300 0.130 0.000 1.122 237 M CB -0.368 32.399 32.600 0.277 0.000 1.365 237 M HN -0.118 nan 8.290 nan 0.000 0.411 238 V N 1.187 121.231 119.914 0.217 0.000 2.295 238 V HA -0.302 3.810 4.120 -0.013 0.000 0.246 238 V C 1.720 177.904 176.094 0.150 0.000 1.049 238 V CA 2.238 64.665 62.300 0.212 0.000 1.024 238 V CB -1.049 30.856 31.823 0.136 0.000 0.648 238 V HN 0.537 nan 8.190 nan 0.000 0.447 239 N N -0.709 118.050 118.700 0.099 0.000 2.120 239 N HA -0.248 4.484 4.740 -0.013 0.000 0.188 239 N C 1.880 177.425 175.510 0.059 0.000 1.024 239 N CA 1.404 54.491 53.050 0.063 0.000 0.852 239 N CB -0.301 38.212 38.487 0.044 0.000 1.003 239 N HN 0.676 nan 8.380 nan 0.000 0.424 240 H N 0.218 119.243 119.070 -0.074 0.000 2.289 240 H HA -0.131 4.418 4.556 -0.012 0.000 0.296 240 H C 1.441 176.700 175.328 -0.116 0.000 1.091 240 H CA 1.853 57.795 56.048 -0.176 0.000 1.274 240 H CB -0.208 29.334 29.762 -0.367 0.000 1.364 240 H HN 0.151 nan 8.280 nan 0.000 0.490 241 F N -0.132 119.854 119.950 0.060 0.000 2.293 241 F HA 0.026 4.545 4.527 -0.013 0.000 0.297 241 F C 2.485 178.246 175.800 -0.064 0.000 1.089 241 F CA 0.644 58.664 58.000 0.034 0.000 1.377 241 F CB -0.492 38.627 39.000 0.198 0.000 1.051 241 F HN 0.203 nan 8.300 nan 0.000 0.511 242 I N -0.092 120.537 120.570 0.098 0.000 2.163 242 I HA -0.350 3.813 4.170 -0.013 0.000 0.243 242 I C 2.631 178.768 176.117 0.033 0.000 1.085 242 I CA 1.349 62.648 61.300 -0.001 0.000 1.347 242 I CB -0.722 37.264 38.000 -0.024 0.000 1.044 242 I HN 0.100 nan 8.210 nan 0.000 0.408 243 A N 0.167 122.997 122.820 0.017 0.000 1.902 243 A HA -0.285 4.027 4.320 -0.013 0.000 0.217 243 A C 2.305 179.902 177.584 0.020 0.000 1.181 243 A CA 2.036 54.076 52.037 0.005 0.000 0.623 243 A CB -0.681 18.305 19.000 -0.022 0.000 0.818 243 A HN 0.520 nan 8.150 nan 0.000 0.443 244 E N -1.385 118.833 120.200 0.029 0.000 2.051 244 E HA -0.218 4.124 4.350 -0.013 0.000 0.192 244 E C 1.789 178.482 176.600 0.154 0.000 0.991 244 E CA 1.359 57.819 56.400 0.099 0.000 0.799 244 E CB -0.279 29.555 29.700 0.223 0.000 0.748 244 E HN 0.588 nan 8.360 nan 0.000 0.449 245 F N 1.509 121.465 119.950 0.011 0.000 2.171 245 F HA -0.152 4.367 4.527 -0.013 0.000 0.300 245 F C 2.374 178.183 175.800 0.014 0.000 1.090 245 F CA 1.749 59.748 58.000 -0.002 0.000 1.293 245 F CB -0.011 38.837 39.000 -0.253 0.000 1.013 245 F HN -0.084 nan 8.300 nan 0.000 0.486 246 K N 0.086 120.578 120.400 0.153 0.000 2.026 246 K HA -0.198 4.114 4.320 -0.013 0.000 0.208 246 K C 2.303 178.900 176.600 -0.005 0.000 1.048 246 K CA 1.517 57.846 56.287 0.070 0.000 0.929 246 K CB -0.103 32.424 32.500 0.045 0.000 0.713 246 K HN 0.199 nan 8.250 nan 0.000 0.439 247 R N 0.465 120.953 120.500 -0.021 0.000 2.073 247 R HA -0.113 4.219 4.340 -0.013 0.000 0.234 247 R C 2.379 178.605 176.300 -0.123 0.000 1.134 247 R CA 1.715 57.784 56.100 -0.052 0.000 0.952 247 R CB -0.148 30.131 30.300 -0.035 0.000 0.850 247 R HN 0.171 nan 8.270 nan 0.000 0.433 248 K N -0.689 119.580 120.400 -0.219 0.000 2.057 248 K HA -0.117 4.196 4.320 -0.013 0.000 0.206 248 K C 1.304 177.538 176.600 -0.609 0.000 1.050 248 K CA 1.396 57.410 56.287 -0.456 0.000 0.935 248 K CB 0.021 32.124 32.500 -0.662 0.000 0.715 248 K HN 0.402 nan 8.250 nan 0.000 0.439 249 H N -0.577 118.332 119.070 -0.269 0.000 2.893 249 H HA 0.220 4.768 4.556 -0.013 0.000 0.270 249 H C -0.539 174.731 175.328 -0.097 0.000 1.095 249 H CA -0.370 55.527 56.048 -0.251 0.000 1.186 249 H CB 0.869 30.304 29.762 -0.545 0.000 1.562 249 H HN -0.070 nan 8.280 nan 0.000 0.536 250 K N 0.998 121.407 120.400 0.014 0.000 3.096 250 K HA -0.202 4.110 4.320 -0.013 0.000 0.266 250 K C -0.774 175.881 176.600 0.092 0.000 1.043 250 K CA 0.681 56.995 56.287 0.044 0.000 0.758 250 K CB -1.661 30.862 32.500 0.037 0.000 1.260 250 K HN 0.475 nan 8.250 nan 0.000 0.481 251 K N 0.700 121.175 120.400 0.125 0.000 2.427 251 K HA 0.236 4.548 4.320 -0.013 0.000 0.252 251 K C -0.933 175.696 176.600 0.048 0.000 0.931 251 K CA -0.869 55.499 56.287 0.135 0.000 0.793 251 K CB 1.799 34.459 32.500 0.267 0.000 1.211 251 K HN -0.029 nan 8.250 nan 0.000 0.426 252 D N 3.696 124.071 120.400 -0.042 0.000 2.427 252 D HA 0.144 4.776 4.640 -0.013 0.000 0.226 252 D C 0.691 176.839 176.300 -0.252 0.000 1.076 252 D CA -0.632 53.312 54.000 -0.093 0.000 0.849 252 D CB 0.737 41.521 40.800 -0.027 0.000 1.052 252 D HN 0.595 nan 8.370 nan 0.000 0.515 253 I N 0.661 120.981 120.570 -0.417 0.000 3.684 253 I HA 0.031 4.194 4.170 -0.013 0.000 0.304 253 I C 1.261 177.245 176.117 -0.221 0.000 1.278 253 I CA -0.185 60.762 61.300 -0.588 0.000 1.272 253 I CB 0.083 37.579 38.000 -0.841 0.000 1.029 253 I HN 0.033 nan 8.210 nan 0.000 0.458 254 S N 1.813 117.433 115.700 -0.134 0.000 2.392 254 S HA -0.160 4.303 4.470 -0.013 0.000 0.232 254 S C 1.591 176.181 174.600 -0.016 0.000 1.041 254 S CA 1.767 59.931 58.200 -0.059 0.000 1.026 254 S CB -0.264 62.917 63.200 -0.032 0.000 0.845 254 S HN 0.594 nan 8.310 nan 0.000 0.465 255 E N 0.919 121.123 120.200 0.006 0.000 2.463 255 E HA 0.150 4.492 4.350 -0.013 0.000 0.193 255 E C 0.100 176.733 176.600 0.056 0.000 1.041 255 E CA -0.095 56.325 56.400 0.034 0.000 0.879 255 E CB -0.279 29.445 29.700 0.040 0.000 0.997 255 E HN 0.278 nan 8.360 nan 0.000 0.478 256 N N 1.982 120.722 118.700 0.067 0.000 2.521 256 N HA 0.042 4.775 4.740 -0.013 0.000 0.236 256 N C 0.735 176.275 175.510 0.050 0.000 1.067 256 N CA 0.030 53.137 53.050 0.094 0.000 0.939 256 N CB 0.585 39.201 38.487 0.216 0.000 1.201 256 N HN -0.076 nan 8.380 nan 0.000 0.511 257 K N 2.219 122.646 120.400 0.046 0.000 2.063 257 K HA -0.161 4.152 4.320 -0.013 0.000 0.208 257 K C 1.742 178.360 176.600 0.030 0.000 1.048 257 K CA 1.094 57.405 56.287 0.040 0.000 0.928 257 K CB 0.186 32.717 32.500 0.053 0.000 0.713 257 K HN 0.463 nan 8.250 nan 0.000 0.442 258 R N 0.683 121.201 120.500 0.029 0.000 2.081 258 R HA -0.123 4.210 4.340 -0.013 0.000 0.235 258 R C 2.242 178.544 176.300 0.003 0.000 1.131 258 R CA 1.358 57.468 56.100 0.017 0.000 0.960 258 R CB -0.185 30.123 30.300 0.015 0.000 0.856 258 R HN 0.191 nan 8.270 nan 0.000 0.436 259 A N 0.260 123.085 122.820 0.009 0.000 1.877 259 A HA -0.108 4.205 4.320 -0.013 0.000 0.216 259 A C 2.258 179.799 177.584 -0.072 0.000 1.186 259 A CA 1.607 53.628 52.037 -0.027 0.000 0.620 259 A CB -0.630 18.382 19.000 0.020 0.000 0.822 259 A HN 0.222 nan 8.150 nan 0.000 0.443 260 V N 0.464 120.345 119.914 -0.055 0.000 2.332 260 V HA -0.252 3.860 4.120 -0.013 0.000 0.248 260 V C 2.730 178.811 176.094 -0.021 0.000 1.055 260 V CA 2.362 64.632 62.300 -0.050 0.000 1.038 260 V CB -0.880 30.928 31.823 -0.024 0.000 0.651 260 V HN 0.660 nan 8.190 nan 0.000 0.450 261 R N 0.983 121.478 120.500 -0.008 0.000 2.073 261 R HA -0.116 4.216 4.340 -0.013 0.000 0.234 261 R C 2.291 178.583 176.300 -0.013 0.000 1.134 261 R CA 1.690 57.788 56.100 -0.003 0.000 0.952 261 R CB -0.722 29.580 30.300 0.003 0.000 0.850 261 R HN 0.461 nan 8.270 nan 0.000 0.433 262 R N -0.126 120.361 120.500 -0.022 0.000 2.081 262 R HA -0.110 4.222 4.340 -0.013 0.000 0.235 262 R C 2.210 178.493 176.300 -0.029 0.000 1.131 262 R CA 1.433 57.517 56.100 -0.027 0.000 0.960 262 R CB -0.642 29.640 30.300 -0.030 0.000 0.856 262 R HN 0.178 nan 8.270 nan 0.000 0.436 263 L N 1.309 122.507 121.223 -0.042 0.000 2.017 263 L HA -0.169 4.163 4.340 -0.013 0.000 0.208 263 L C 2.409 179.300 176.870 0.035 0.000 1.073 263 L CA 1.749 56.574 54.840 -0.025 0.000 0.745 263 L CB -0.496 41.522 42.059 -0.069 0.000 0.894 263 L HN 0.015 nan 8.230 nan 0.000 0.432 264 R N -1.252 119.269 120.500 0.035 0.000 2.083 264 R HA -0.180 4.152 4.340 -0.013 0.000 0.237 264 R C 2.056 178.384 176.300 0.048 0.000 1.137 264 R CA 2.169 58.304 56.100 0.058 0.000 0.951 264 R CB -0.518 29.806 30.300 0.040 0.000 0.851 264 R HN 0.434 nan 8.270 nan 0.000 0.434 265 T N 0.607 115.171 114.554 0.016 0.000 2.684 265 T HA -0.163 4.179 4.350 -0.013 0.000 0.267 265 T C 1.817 176.521 174.700 0.007 0.000 1.036 265 T CA 1.513 63.616 62.100 0.005 0.000 1.148 265 T CB -0.383 68.475 68.868 -0.016 0.000 0.863 265 T HN 0.502 nan 8.240 nan 0.000 0.436 266 A N 0.535 123.355 122.820 0.000 0.000 1.908 266 A HA -0.147 4.165 4.320 -0.013 0.000 0.218 266 A C 2.728 180.327 177.584 0.026 0.000 1.181 266 A CA 1.659 53.688 52.037 -0.014 0.000 0.627 266 A CB -1.338 17.635 19.000 -0.046 0.000 0.818 266 A HN 0.644 nan 8.150 nan 0.000 0.445 267 C N -1.083 118.270 119.300 0.089 0.000 2.429 267 C HA -0.077 4.375 4.460 -0.013 0.000 0.277 267 C C 2.665 177.715 174.990 0.100 0.000 1.262 267 C CA 1.187 60.304 59.018 0.166 0.000 1.733 267 C CB -1.160 26.731 27.740 0.251 0.000 2.010 267 C HN 0.776 nan 8.230 nan 0.000 0.483 268 E N 0.677 120.924 120.200 0.077 0.000 2.077 268 E HA -0.248 4.094 4.350 -0.013 0.000 0.193 268 E C 2.441 179.046 176.600 0.007 0.000 0.989 268 E CA 1.033 57.466 56.400 0.056 0.000 0.800 268 E CB -0.198 29.537 29.700 0.058 0.000 0.746 268 E HN 0.545 nan 8.360 nan 0.000 0.452 269 R N 0.103 120.602 120.500 -0.002 0.000 2.073 269 R HA -0.148 4.184 4.340 -0.013 0.000 0.234 269 R C 2.254 178.526 176.300 -0.047 0.000 1.134 269 R CA 1.406 57.490 56.100 -0.027 0.000 0.952 269 R CB -0.336 29.948 30.300 -0.026 0.000 0.850 269 R HN 0.186 nan 8.270 nan 0.000 0.433 270 A N 1.546 124.343 122.820 -0.038 0.000 1.908 270 A HA -0.234 4.078 4.320 -0.013 0.000 0.218 270 A C 2.120 179.608 177.584 -0.160 0.000 1.181 270 A CA 1.792 53.794 52.037 -0.059 0.000 0.627 270 A CB -0.613 18.393 19.000 0.009 0.000 0.818 270 A HN 0.465 nan 8.150 nan 0.000 0.445 271 K N -0.360 119.915 120.400 -0.209 0.000 2.044 271 K HA -0.219 4.093 4.320 -0.013 0.000 0.210 271 K C 2.281 178.713 176.600 -0.279 0.000 1.049 271 K CA 1.732 57.758 56.287 -0.434 0.000 0.927 271 K CB -0.237 32.115 32.500 -0.247 0.000 0.713 271 K HN 0.471 nan 8.250 nan 0.000 0.443 272 R N -0.238 120.181 120.500 -0.135 0.000 2.081 272 R HA -0.089 4.243 4.340 -0.013 0.000 0.235 272 R C 2.416 178.661 176.300 -0.091 0.000 1.131 272 R CA 1.942 57.988 56.100 -0.090 0.000 0.960 272 R CB -0.561 29.700 30.300 -0.065 0.000 0.856 272 R HN 0.286 nan 8.270 nan 0.000 0.436 273 T N 1.773 116.272 114.554 -0.092 0.000 2.759 273 T HA -0.082 4.261 4.350 -0.013 0.000 0.269 273 T C 1.744 176.397 174.700 -0.078 0.000 1.042 273 T CA 0.987 63.045 62.100 -0.071 0.000 1.140 273 T CB -0.108 68.725 68.868 -0.058 0.000 0.864 273 T HN 0.159 nan 8.240 nan 0.000 0.455 274 L N 0.995 122.141 121.223 -0.129 0.000 2.549 274 L HA -0.008 4.325 4.340 -0.013 0.000 0.229 274 L C 2.395 179.224 176.870 -0.068 0.000 1.158 274 L CA 0.498 55.268 54.840 -0.117 0.000 0.842 274 L CB -0.379 41.539 42.059 -0.234 0.000 0.952 274 L HN 0.215 nan 8.230 nan 0.000 0.452 275 S N -0.931 114.727 115.700 -0.070 0.000 2.489 275 S HA -0.056 4.406 4.470 -0.013 0.000 0.228 275 S C 1.807 176.393 174.600 -0.023 0.000 0.995 275 S CA 1.107 59.287 58.200 -0.034 0.000 0.934 275 S CB 0.123 63.304 63.200 -0.032 0.000 0.771 275 S HN 0.621 nan 8.310 nan 0.000 0.522 276 S N -1.031 114.653 115.700 -0.026 0.000 2.687 276 S HA 0.357 4.819 4.470 -0.013 0.000 0.247 276 S C 0.272 174.864 174.600 -0.013 0.000 1.050 276 S CA -0.430 57.759 58.200 -0.018 0.000 1.063 276 S CB 0.511 63.700 63.200 -0.019 0.000 1.039 276 S HN 0.150 nan 8.310 nan 0.000 0.580 277 S N 1.108 116.799 115.700 -0.015 0.000 2.599 277 S HA 0.544 5.006 4.470 -0.013 0.000 0.287 277 S C 0.723 175.323 174.600 0.000 0.000 1.105 277 S CA 0.140 58.336 58.200 -0.007 0.000 0.899 277 S CB 1.658 64.851 63.200 -0.010 0.000 1.100 277 S HN 0.395 nan 8.310 nan 0.000 0.482 278 T N 0.231 114.790 114.554 0.009 0.000 3.129 278 T HA 0.246 4.589 4.350 -0.013 0.000 0.251 278 T C 0.301 175.017 174.700 0.026 0.000 1.117 278 T CA 0.425 62.538 62.100 0.020 0.000 1.034 278 T CB -0.454 68.426 68.868 0.021 0.000 0.968 278 T HN 0.716 nan 8.240 nan 0.000 0.526 279 Q N -0.175 119.635 119.800 0.017 0.000 2.534 279 Q HA 0.772 5.104 4.340 -0.013 0.000 0.290 279 Q C -1.796 174.209 176.000 0.009 0.000 0.991 279 Q CA -1.210 54.607 55.803 0.023 0.000 0.783 279 Q CB 1.401 30.157 28.738 0.030 0.000 1.470 279 Q HN 0.237 nan 8.270 nan 0.000 0.406 280 A N 0.756 123.587 122.820 0.017 0.000 2.488 280 A HA 0.770 5.082 4.320 -0.013 0.000 0.298 280 A C -1.064 176.525 177.584 0.009 0.000 1.044 280 A CA -0.716 51.322 52.037 0.001 0.000 0.693 280 A CB 2.044 21.033 19.000 -0.018 0.000 1.272 280 A HN 0.608 nan 8.150 nan 0.000 0.402 281 S N 1.595 117.287 115.700 -0.014 0.000 2.562 281 S HA 0.587 5.049 4.470 -0.013 0.000 0.275 281 S C -0.142 174.404 174.600 -0.091 0.000 1.281 281 S CA -0.377 57.801 58.200 -0.038 0.000 1.045 281 S CB 0.538 63.723 63.200 -0.024 0.000 0.962 281 S HN 0.499 nan 8.310 nan 0.000 0.503 282 I N 2.942 123.407 120.570 -0.175 0.000 2.362 282 I HA 0.363 4.525 4.170 -0.013 0.000 0.289 282 I C -0.016 175.854 176.117 -0.411 0.000 0.994 282 I CA -0.255 60.876 61.300 -0.282 0.000 1.158 282 I CB 1.238 38.966 38.000 -0.453 0.000 1.315 282 I HN 0.693 nan 8.210 nan 0.000 0.451 283 E N 7.727 127.656 120.200 -0.451 0.000 2.325 283 E HA 0.510 4.852 4.350 -0.013 0.000 0.248 283 E C -1.014 175.176 176.600 -0.683 0.000 0.912 283 E CA -0.277 55.583 56.400 -0.900 0.000 0.782 283 E CB 2.229 31.604 29.700 -0.540 0.000 1.264 283 E HN 0.433 nan 8.360 nan 0.000 0.417 284 I N 2.165 122.336 120.570 -0.665 0.000 2.439 284 I HA 0.232 4.394 4.170 -0.013 0.000 0.283 284 I C -0.470 175.636 176.117 -0.018 0.000 1.023 284 I CA -0.952 60.221 61.300 -0.212 0.000 1.100 284 I CB 1.601 39.577 38.000 -0.041 0.000 1.238 284 I HN 0.247 nan 8.210 nan 0.000 0.445 285 D N 4.727 125.174 120.400 0.079 0.000 2.390 285 D HA 0.096 4.729 4.640 -0.013 0.000 0.249 285 D C 0.467 176.842 176.300 0.125 0.000 1.144 285 D CA 0.443 54.557 54.000 0.191 0.000 0.880 285 D CB 1.248 42.142 40.800 0.157 0.000 1.182 285 D HN 0.558 nan 8.370 nan 0.000 0.451 286 S N 0.896 116.683 115.700 0.145 0.000 3.524 286 S HA -0.218 4.244 4.470 -0.013 0.000 0.377 286 S C 1.156 175.801 174.600 0.075 0.000 0.949 286 S CA -0.105 58.154 58.200 0.099 0.000 1.264 286 S CB -0.959 62.276 63.200 0.059 0.000 0.918 286 S HN 0.516 nan 8.310 nan 0.000 0.517 287 L N 0.183 121.465 121.223 0.098 0.000 2.042 287 L HA 0.166 4.499 4.340 -0.013 0.000 0.210 287 L C 0.445 177.333 176.870 0.029 0.000 1.076 287 L CA 2.019 56.864 54.840 0.009 0.000 0.749 287 L CB -0.028 41.977 42.059 -0.089 0.000 0.893 287 L HN 0.681 nan 8.230 nan 0.000 0.432 288 Y N -0.422 119.822 120.300 -0.093 0.000 2.348 288 Y HA 0.271 4.814 4.550 -0.013 0.000 0.321 288 Y C 0.001 175.914 175.900 0.021 0.000 1.163 288 Y CA -1.247 56.800 58.100 -0.088 0.000 1.070 288 Y CB 0.648 38.962 38.460 -0.243 0.000 1.250 288 Y HN 0.315 nan 8.280 nan 0.000 0.425 289 E N 3.925 123.939 120.200 -0.310 0.000 2.539 289 E HA -0.289 4.053 4.350 -0.013 0.000 0.253 289 E C 1.109 177.686 176.600 -0.038 0.000 1.145 289 E CA 1.169 57.454 56.400 -0.193 0.000 0.738 289 E CB -1.256 28.332 29.700 -0.186 0.000 1.308 289 E HN 1.341 nan 8.360 nan 0.000 0.409 290 G N -0.381 108.415 108.800 -0.005 0.000 2.179 290 G HA2 -0.339 3.613 3.960 -0.013 0.000 0.260 290 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.260 290 G C 0.348 175.289 174.900 0.070 0.000 0.977 290 G CA 0.295 45.412 45.100 0.029 0.000 0.641 290 G HN 0.401 nan 8.290 nan 0.000 0.533 291 I N 2.300 122.932 120.570 0.103 0.000 2.436 291 I HA 0.214 4.376 4.170 -0.013 0.000 0.289 291 I C -0.023 176.227 176.117 0.221 0.000 1.083 291 I CA -0.683 60.688 61.300 0.117 0.000 1.372 291 I CB 0.484 38.513 38.000 0.049 0.000 1.408 291 I HN -0.027 nan 8.210 nan 0.000 0.516 292 D N 5.894 126.432 120.400 0.230 0.000 2.372 292 D HA 0.116 4.748 4.640 -0.013 0.000 0.243 292 D C -0.643 175.959 176.300 0.503 0.000 1.121 292 D CA 0.333 54.544 54.000 0.351 0.000 0.898 292 D CB 1.005 42.013 40.800 0.348 0.000 1.202 292 D HN 0.242 nan 8.370 nan 0.000 0.428 293 F N 2.753 122.869 119.950 0.275 0.000 2.532 293 F HA 0.261 4.780 4.527 -0.013 0.000 0.365 293 F C -1.652 174.174 175.800 0.043 0.000 1.112 293 F CA -0.813 57.321 58.000 0.224 0.000 1.082 293 F CB 0.267 39.371 39.000 0.175 0.000 1.319 293 F HN 0.119 nan 8.300 nan 0.000 0.457 294 Y N 3.743 123.888 120.300 -0.259 0.000 2.328 294 Y HA 0.601 5.143 4.550 -0.013 0.000 0.333 294 Y C 0.500 176.158 175.900 -0.402 0.000 0.958 294 Y CA -0.441 57.490 58.100 -0.281 0.000 1.167 294 Y CB 1.950 40.342 38.460 -0.113 0.000 1.151 294 Y HN 0.590 nan 8.280 nan 0.000 0.470 295 T N 0.976 115.307 114.554 -0.371 0.000 2.630 295 T HA 0.753 5.095 4.350 -0.013 0.000 0.300 295 T C -1.206 173.405 174.700 -0.148 0.000 1.261 295 T CA -0.246 61.688 62.100 -0.278 0.000 1.060 295 T CB 0.832 69.438 68.868 -0.437 0.000 1.670 295 T HN 0.567 nan 8.240 nan 0.000 0.473 296 S N -0.052 115.640 115.700 -0.015 0.000 2.656 296 S HA 0.838 5.301 4.470 -0.013 0.000 0.273 296 S C -1.555 173.174 174.600 0.215 0.000 1.168 296 S CA -0.796 57.443 58.200 0.065 0.000 0.817 296 S CB 1.473 64.702 63.200 0.049 0.000 1.146 296 S HN 0.998 nan 8.310 nan 0.000 0.475 297 I N 1.422 122.111 120.570 0.199 0.000 2.752 297 I HA 0.571 4.733 4.170 -0.013 0.000 0.295 297 I C -0.477 175.713 176.117 0.122 0.000 1.219 297 I CA -0.369 61.062 61.300 0.219 0.000 1.030 297 I CB 2.320 40.510 38.000 0.316 0.000 1.259 297 I HN 1.080 nan 8.210 nan 0.000 0.423 298 T N 2.722 117.336 114.554 0.100 0.000 2.899 298 T HA 0.337 4.680 4.350 -0.013 0.000 0.284 298 T C 1.060 175.819 174.700 0.098 0.000 1.004 298 T CA -0.478 61.668 62.100 0.077 0.000 1.043 298 T CB 1.657 70.562 68.868 0.062 0.000 1.013 298 T HN 0.818 nan 8.240 nan 0.000 0.518 299 R N 0.737 121.292 120.500 0.091 0.000 2.091 299 R HA -0.113 4.220 4.340 -0.013 0.000 0.238 299 R C 2.485 178.877 176.300 0.154 0.000 1.136 299 R CA 1.608 57.793 56.100 0.141 0.000 0.959 299 R CB -1.056 29.303 30.300 0.099 0.000 0.856 299 R HN 0.844 nan 8.270 nan 0.000 0.437 300 A N 1.052 123.923 122.820 0.085 0.000 1.908 300 A HA -0.235 4.077 4.320 -0.013 0.000 0.218 300 A C 2.168 179.764 177.584 0.020 0.000 1.181 300 A CA 1.792 53.858 52.037 0.048 0.000 0.627 300 A CB -0.548 18.469 19.000 0.028 0.000 0.818 300 A HN 0.334 nan 8.150 nan 0.000 0.445 301 R N -1.036 119.479 120.500 0.026 0.000 2.075 301 R HA -0.073 4.260 4.340 -0.013 0.000 0.232 301 R C 1.759 178.016 176.300 -0.071 0.000 1.126 301 R CA 1.761 57.837 56.100 -0.041 0.000 0.963 301 R CB -1.044 29.228 30.300 -0.046 0.000 0.858 301 R HN 0.474 nan 8.270 nan 0.000 0.435 302 F N 1.611 121.488 119.950 -0.121 0.000 2.095 302 F HA -0.149 4.370 4.527 -0.013 0.000 0.298 302 F C 1.651 177.374 175.800 -0.128 0.000 1.104 302 F CA 2.113 60.046 58.000 -0.112 0.000 1.232 302 F CB -0.317 38.674 39.000 -0.015 0.000 0.987 302 F HN 0.164 nan 8.300 nan 0.000 0.475 303 E N -0.005 120.088 120.200 -0.179 0.000 2.077 303 E HA -0.232 4.110 4.350 -0.013 0.000 0.193 303 E C 2.093 178.468 176.600 -0.375 0.000 0.989 303 E CA 1.658 57.908 56.400 -0.250 0.000 0.800 303 E CB -0.283 29.429 29.700 0.020 0.000 0.746 303 E HN 0.575 nan 8.360 nan 0.000 0.452 304 E N 0.740 120.796 120.200 -0.240 0.000 2.085 304 E HA -0.184 4.158 4.350 -0.013 0.000 0.194 304 E C 2.133 178.559 176.600 -0.291 0.000 0.994 304 E CA 0.821 57.091 56.400 -0.217 0.000 0.801 304 E CB -0.107 29.512 29.700 -0.135 0.000 0.743 304 E HN 0.222 nan 8.360 nan 0.000 0.453 305 L N 0.457 121.473 121.223 -0.345 0.000 2.191 305 L HA -0.179 4.153 4.340 -0.013 0.000 0.212 305 L C 1.035 177.652 176.870 -0.422 0.000 1.103 305 L CA 1.109 55.747 54.840 -0.336 0.000 0.769 305 L CB -0.165 41.696 42.059 -0.330 0.000 0.908 305 L HN 0.127 nan 8.230 nan 0.000 0.438 306 N N -1.490 116.784 118.700 -0.710 0.000 2.200 306 N HA 0.187 4.919 4.740 -0.013 0.000 0.224 306 N C 1.465 176.372 175.510 -1.005 0.000 1.179 306 N CA 0.404 52.855 53.050 -0.998 0.000 0.877 306 N CB 0.582 37.987 38.487 -1.803 0.000 1.072 306 N HN 0.113 nan 8.380 nan 0.000 0.519 307 A N 1.648 124.108 122.820 -0.599 0.000 1.883 307 A HA -0.248 4.065 4.320 -0.013 0.000 0.217 307 A C 1.905 179.355 177.584 -0.224 0.000 1.186 307 A CA 1.977 53.794 52.037 -0.366 0.000 0.624 307 A CB -0.451 18.424 19.000 -0.208 0.000 0.822 307 A HN 0.475 nan 8.150 nan 0.000 0.444 308 D N 0.509 120.796 120.400 -0.187 0.000 2.117 308 D HA -0.183 4.449 4.640 -0.013 0.000 0.197 308 D C 1.902 178.168 176.300 -0.057 0.000 0.987 308 D CA 1.501 55.445 54.000 -0.093 0.000 0.829 308 D CB -0.781 39.974 40.800 -0.076 0.000 0.961 308 D HN 0.497 nan 8.370 nan 0.000 0.460 309 L N -0.876 120.287 121.223 -0.099 0.000 2.056 309 L HA -0.108 4.225 4.340 -0.013 0.000 0.207 309 L C 2.739 179.698 176.870 0.149 0.000 1.078 309 L CA 0.757 55.622 54.840 0.042 0.000 0.749 309 L CB -0.463 41.688 42.059 0.154 0.000 0.901 309 L HN -0.104 nan 8.230 nan 0.000 0.433 310 F N 0.522 120.392 119.950 -0.133 0.000 2.075 310 F HA -0.134 4.385 4.527 -0.012 0.000 0.297 310 F C 2.808 178.556 175.800 -0.086 0.000 1.113 310 F CA 1.052 58.950 58.000 -0.170 0.000 1.218 310 F CB -1.047 37.800 39.000 -0.256 0.000 0.984 310 F HN -0.020 nan 8.300 nan 0.000 0.472 311 R N 0.018 120.597 120.500 0.132 0.000 2.105 311 R HA -0.141 4.191 4.340 -0.013 0.000 0.239 311 R C 2.433 178.774 176.300 0.068 0.000 1.135 311 R CA 1.281 57.426 56.100 0.075 0.000 0.967 311 R CB -1.281 29.045 30.300 0.043 0.000 0.861 311 R HN 0.392 nan 8.270 nan 0.000 0.442 312 G N 0.542 109.381 108.800 0.065 0.000 2.470 312 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.220 312 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.220 312 G C 1.465 176.418 174.900 0.088 0.000 1.121 312 G CA 1.295 46.436 45.100 0.068 0.000 0.766 312 G HN 0.470 nan 8.290 nan 0.000 0.553 313 T N -0.533 114.049 114.554 0.047 0.000 2.929 313 T HA 0.040 4.382 4.350 -0.013 0.000 0.271 313 T C 2.272 177.131 174.700 0.266 0.000 1.085 313 T CA 0.742 62.851 62.100 0.016 0.000 1.125 313 T CB -0.204 68.527 68.868 -0.229 0.000 0.874 313 T HN 0.240 nan 8.240 nan 0.000 0.494 314 L N 0.522 121.813 121.223 0.113 0.000 2.240 314 L HA 0.031 4.363 4.340 -0.013 0.000 0.211 314 L C 2.561 179.415 176.870 -0.027 0.000 1.106 314 L CA 0.898 55.701 54.840 -0.061 0.000 0.793 314 L CB -0.497 41.489 42.059 -0.123 0.000 0.927 314 L HN 0.182 nan 8.230 nan 0.000 0.446 315 D N 0.564 121.010 120.400 0.076 0.000 2.092 315 D HA -0.133 4.499 4.640 -0.013 0.000 0.193 315 D C -0.399 175.950 176.300 0.081 0.000 0.994 315 D CA 1.435 55.484 54.000 0.083 0.000 0.828 315 D CB -1.359 39.492 40.800 0.085 0.000 0.963 315 D HN 0.248 nan 8.370 nan 0.000 0.450 316 P HA -0.071 nan 4.420 nan 0.000 0.220 316 P C 1.740 179.055 177.300 0.026 0.000 1.148 316 P CA 0.555 63.687 63.100 0.052 0.000 0.803 316 P CB 0.141 31.852 31.700 0.019 0.000 0.782 317 V N 0.352 120.297 119.914 0.050 0.000 2.307 317 V HA -0.248 3.864 4.120 -0.013 0.000 0.245 317 V C 2.271 178.396 176.094 0.052 0.000 1.045 317 V CA 1.831 64.141 62.300 0.016 0.000 1.024 317 V CB -1.200 30.518 31.823 -0.174 0.000 0.651 317 V HN 0.189 nan 8.190 nan 0.000 0.449 318 E N 0.269 120.507 120.200 0.062 0.000 2.058 318 E HA -0.307 4.036 4.350 -0.013 0.000 0.194 318 E C 2.273 178.939 176.600 0.109 0.000 0.997 318 E CA 1.612 58.115 56.400 0.171 0.000 0.801 318 E CB -0.229 29.579 29.700 0.181 0.000 0.746 318 E HN 0.558 nan 8.360 nan 0.000 0.450 319 K N 0.932 121.375 120.400 0.072 0.000 2.057 319 K HA -0.161 4.151 4.320 -0.013 0.000 0.207 319 K C 2.201 178.830 176.600 0.049 0.000 1.049 319 K CA 1.226 57.544 56.287 0.051 0.000 0.931 319 K CB -0.130 32.388 32.500 0.031 0.000 0.714 319 K HN 0.087 nan 8.250 nan 0.000 0.440 320 A N 1.439 124.289 122.820 0.049 0.000 1.883 320 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 320 A C 2.156 179.791 177.584 0.085 0.000 1.186 320 A CA 1.469 53.539 52.037 0.055 0.000 0.624 320 A CB -0.687 18.343 19.000 0.051 0.000 0.822 320 A HN 0.338 nan 8.150 nan 0.000 0.444 321 L N -1.136 120.158 121.223 0.118 0.000 2.012 321 L HA -0.206 4.126 4.340 -0.013 0.000 0.210 321 L C 2.836 179.760 176.870 0.090 0.000 1.073 321 L CA 1.895 56.812 54.840 0.129 0.000 0.748 321 L CB -0.475 41.686 42.059 0.169 0.000 0.891 321 L HN 0.466 nan 8.230 nan 0.000 0.431 322 R N 0.138 120.684 120.500 0.077 0.000 2.081 322 R HA -0.189 4.143 4.340 -0.013 0.000 0.235 322 R C 1.790 178.119 176.300 0.048 0.000 1.131 322 R CA 2.012 58.146 56.100 0.056 0.000 0.960 322 R CB -0.173 30.157 30.300 0.050 0.000 0.856 322 R HN 0.348 nan 8.270 nan 0.000 0.436 323 D N 0.005 120.433 120.400 0.047 0.000 2.183 323 D HA -0.075 4.558 4.640 -0.013 0.000 0.203 323 D C 1.425 177.752 176.300 0.045 0.000 0.969 323 D CA 1.283 55.307 54.000 0.040 0.000 0.842 323 D CB -0.038 40.782 40.800 0.034 0.000 0.957 323 D HN 0.377 nan 8.370 nan 0.000 0.484 324 A N 0.424 123.278 122.820 0.056 0.000 2.208 324 A HA -0.026 4.286 4.320 -0.013 0.000 0.209 324 A C 0.662 178.279 177.584 0.055 0.000 1.161 324 A CA 0.170 52.242 52.037 0.059 0.000 0.782 324 A CB -0.292 18.752 19.000 0.074 0.000 0.816 324 A HN 0.176 nan 8.150 nan 0.000 0.477 325 K N -1.259 119.172 120.400 0.052 0.000 3.150 325 K HA -0.156 4.156 4.320 -0.013 0.000 0.267 325 K C -1.015 175.615 176.600 0.050 0.000 1.028 325 K CA 0.677 56.991 56.287 0.045 0.000 0.753 325 K CB -2.058 30.463 32.500 0.036 0.000 1.288 325 K HN 0.509 nan 8.250 nan 0.000 0.473 326 L N 0.113 121.374 121.223 0.063 0.000 2.381 326 L HA 0.361 4.693 4.340 -0.013 0.000 0.268 326 L C 0.136 177.048 176.870 0.070 0.000 0.997 326 L CA -1.102 53.780 54.840 0.070 0.000 0.818 326 L CB 1.893 44.008 42.059 0.093 0.000 1.310 326 L HN 0.061 nan 8.230 nan 0.000 0.416 327 D N 0.918 121.350 120.400 0.052 0.000 2.339 327 D HA 0.107 4.739 4.640 -0.013 0.000 0.245 327 D C 0.960 177.304 176.300 0.075 0.000 1.115 327 D CA -0.183 53.838 54.000 0.036 0.000 0.917 327 D CB 1.219 42.024 40.800 0.008 0.000 1.192 327 D HN 0.385 nan 8.370 nan 0.000 0.428 328 K N 0.348 120.773 120.400 0.042 0.000 2.107 328 K HA -0.226 4.086 4.320 -0.013 0.000 0.211 328 K C 1.910 178.642 176.600 0.219 0.000 1.049 328 K CA 1.820 58.178 56.287 0.120 0.000 0.927 328 K CB -0.239 32.139 32.500 -0.203 0.000 0.714 328 K HN 0.512 nan 8.250 nan 0.000 0.452 329 S N 0.595 116.342 115.700 0.078 0.000 2.507 329 S HA -0.133 4.330 4.470 -0.013 0.000 0.235 329 S C 1.623 176.222 174.600 -0.002 0.000 0.988 329 S CA 0.788 59.013 58.200 0.042 0.000 0.944 329 S CB -0.054 63.144 63.200 -0.004 0.000 0.762 329 S HN 0.315 nan 8.310 nan 0.000 0.526 330 Q N 0.066 119.878 119.800 0.019 0.000 2.425 330 Q HA 0.260 4.593 4.340 -0.013 0.000 0.204 330 Q C -0.331 175.641 176.000 -0.047 0.000 0.933 330 Q CA 0.005 55.789 55.803 -0.031 0.000 0.939 330 Q CB 0.140 28.891 28.738 0.021 0.000 1.044 330 Q HN 0.493 nan 8.270 nan 0.000 0.513 331 I N 1.270 121.856 120.570 0.027 0.000 2.436 331 I HA -0.014 4.149 4.170 -0.013 0.000 0.289 331 I C 0.849 176.917 176.117 -0.082 0.000 1.083 331 I CA 0.413 61.729 61.300 0.025 0.000 1.372 331 I CB 0.583 38.611 38.000 0.047 0.000 1.408 331 I HN 0.142 nan 8.210 nan 0.000 0.516 332 H N 3.533 122.581 119.070 -0.035 0.000 2.372 332 H HA 0.084 4.637 4.556 -0.005 0.000 0.301 332 H C -0.232 175.042 175.328 -0.090 0.000 1.065 332 H CA 1.141 57.160 56.048 -0.049 0.000 1.364 332 H CB 0.329 30.069 29.762 -0.036 0.000 1.406 332 H HN 0.513 nan 8.280 nan 0.000 0.521 333 D N -0.026 120.383 120.400 0.016 0.000 2.896 333 D HA 0.309 4.941 4.640 -0.013 0.000 0.241 333 D C -0.631 175.570 176.300 -0.165 0.000 1.188 333 D CA -0.343 53.606 54.000 -0.084 0.000 0.879 333 D CB 2.774 43.539 40.800 -0.058 0.000 1.553 333 D HN 0.041 nan 8.370 nan 0.000 0.515 334 I N 1.165 121.586 120.570 -0.248 0.000 2.378 334 I HA 0.333 4.496 4.170 -0.013 0.000 0.291 334 I C -0.348 175.633 176.117 -0.226 0.000 0.992 334 I CA -0.938 60.200 61.300 -0.270 0.000 1.154 334 I CB 2.073 39.818 38.000 -0.424 0.000 1.315 334 I HN -0.049 nan 8.210 nan 0.000 0.448 335 V N 6.999 126.828 119.914 -0.141 0.000 2.487 335 V HA 0.390 4.502 4.120 -0.013 0.000 0.298 335 V C 0.007 176.099 176.094 -0.003 0.000 1.028 335 V CA -0.649 61.555 62.300 -0.161 0.000 0.860 335 V CB 1.918 33.670 31.823 -0.118 0.000 0.991 335 V HN 0.482 nan 8.190 nan 0.000 0.427 336 L N 5.591 126.810 121.223 -0.007 0.000 2.281 336 L HA 0.592 4.925 4.340 -0.013 0.000 0.285 336 L C -0.511 176.446 176.870 0.144 0.000 1.074 336 L CA -0.249 54.656 54.840 0.109 0.000 0.817 336 L CB 1.313 43.408 42.059 0.061 0.000 1.168 336 L HN 0.381 nan 8.230 nan 0.000 0.434 337 V N 1.594 121.617 119.914 0.181 0.000 2.876 337 V HA 0.899 5.012 4.120 -0.013 0.000 0.312 337 V C 0.190 176.368 176.094 0.139 0.000 1.085 337 V CA -0.547 61.837 62.300 0.140 0.000 0.945 337 V CB 1.787 33.678 31.823 0.114 0.000 1.017 337 V HN 0.985 nan 8.190 nan 0.000 0.428 338 G N 2.171 111.032 108.800 0.103 0.000 2.785 338 G HA2 0.205 4.157 3.960 -0.013 0.000 0.686 338 G HA3 0.205 4.157 3.960 -0.013 0.000 0.686 338 G C 0.677 175.629 174.900 0.086 0.000 1.155 338 G CA -0.072 45.086 45.100 0.095 0.000 0.760 338 G HN 1.472 nan 8.290 nan 0.000 0.624 339 G N 0.204 109.036 108.800 0.053 0.000 2.450 339 G HA2 -0.008 3.945 3.960 -0.013 0.000 0.220 339 G HA3 -0.008 3.945 3.960 -0.013 0.000 0.220 339 G C 2.015 176.957 174.900 0.070 0.000 1.130 339 G CA 2.011 47.126 45.100 0.025 0.000 0.760 339 G HN 1.394 nan 8.290 nan 0.000 0.557 340 S N 0.322 116.098 115.700 0.127 0.000 2.481 340 S HA -0.092 4.370 4.470 -0.013 0.000 0.231 340 S C 2.493 177.173 174.600 0.132 0.000 0.996 340 S CA 1.512 59.829 58.200 0.195 0.000 0.942 340 S CB -0.270 63.128 63.200 0.330 0.000 0.768 340 S HN 0.712 nan 8.310 nan 0.000 0.520 341 T N 0.152 114.786 114.554 0.134 0.000 3.160 341 T HA 0.109 4.451 4.350 -0.013 0.000 0.257 341 T C 1.428 176.151 174.700 0.039 0.000 1.147 341 T CA 0.206 62.378 62.100 0.120 0.000 1.064 341 T CB -0.227 68.761 68.868 0.200 0.000 0.949 341 T HN 0.289 nan 8.240 nan 0.000 0.526 342 R N 0.498 121.017 120.500 0.032 0.000 2.235 342 R HA 0.223 4.555 4.340 -0.013 0.000 0.213 342 R C 0.502 176.789 176.300 -0.022 0.000 1.059 342 R CA 0.297 56.399 56.100 0.003 0.000 0.997 342 R CB -0.444 29.859 30.300 0.004 0.000 0.884 342 R HN 0.474 nan 8.270 nan 0.000 0.462 343 I N 2.984 123.529 120.570 -0.041 0.000 2.664 343 I HA -0.031 4.131 4.170 -0.013 0.000 0.284 343 I C -1.474 174.567 176.117 -0.127 0.000 1.154 343 I CA -1.319 59.928 61.300 -0.088 0.000 1.402 343 I CB 0.743 38.607 38.000 -0.227 0.000 1.395 343 I HN -0.194 nan 8.210 nan 0.000 0.545 344 P HA -0.228 nan 4.420 nan 0.000 0.216 344 P C 1.536 178.772 177.300 -0.106 0.000 1.153 344 P CA 1.170 64.230 63.100 -0.067 0.000 0.858 344 P CB 0.195 31.881 31.700 -0.024 0.000 0.789 345 K N -0.260 120.057 120.400 -0.139 0.000 2.097 345 K HA -0.099 4.213 4.320 -0.013 0.000 0.206 345 K C 1.920 178.371 176.600 -0.248 0.000 1.049 345 K CA 1.319 57.514 56.287 -0.154 0.000 0.933 345 K CB -1.098 31.347 32.500 -0.090 0.000 0.717 345 K HN -0.025 nan 8.250 nan 0.000 0.442 346 I N 1.210 121.530 120.570 -0.417 0.000 2.179 346 I HA -0.265 3.897 4.170 -0.013 0.000 0.242 346 I C 2.175 178.142 176.117 -0.250 0.000 1.088 346 I CA 1.520 62.604 61.300 -0.360 0.000 1.357 346 I CB -1.077 36.708 38.000 -0.358 0.000 1.051 346 I HN 0.380 nan 8.210 nan 0.000 0.409 347 Q N 0.456 120.139 119.800 -0.196 0.000 2.084 347 Q HA -0.248 4.084 4.340 -0.013 0.000 0.202 347 Q C 2.268 178.196 176.000 -0.121 0.000 0.978 347 Q CA 1.610 57.318 55.803 -0.158 0.000 0.844 347 Q CB -0.223 28.452 28.738 -0.105 0.000 0.898 347 Q HN 0.457 nan 8.270 nan 0.000 0.426 348 K N 1.160 121.504 120.400 -0.094 0.000 2.026 348 K HA -0.172 4.140 4.320 -0.013 0.000 0.208 348 K C 2.051 178.628 176.600 -0.037 0.000 1.048 348 K CA 1.037 57.292 56.287 -0.052 0.000 0.929 348 K CB -0.125 32.351 32.500 -0.039 0.000 0.713 348 K HN 0.135 nan 8.250 nan 0.000 0.439 349 L N 0.805 121.991 121.223 -0.061 0.000 2.012 349 L HA -0.218 4.115 4.340 -0.013 0.000 0.210 349 L C 2.570 179.436 176.870 -0.006 0.000 1.073 349 L CA 0.781 55.605 54.840 -0.027 0.000 0.748 349 L CB -0.386 41.646 42.059 -0.046 0.000 0.891 349 L HN 0.272 nan 8.230 nan 0.000 0.431 350 L N -0.511 120.647 121.223 -0.108 0.000 2.072 350 L HA -0.215 4.117 4.340 -0.013 0.000 0.205 350 L C 2.565 179.525 176.870 0.150 0.000 1.079 350 L CA 1.660 56.447 54.840 -0.088 0.000 0.752 350 L CB -0.540 41.252 42.059 -0.444 0.000 0.906 350 L HN 0.267 nan 8.230 nan 0.000 0.436 351 Q N -0.815 119.018 119.800 0.055 0.000 2.050 351 Q HA -0.244 4.089 4.340 -0.013 0.000 0.202 351 Q C 1.723 177.804 176.000 0.134 0.000 0.980 351 Q CA 2.110 57.972 55.803 0.098 0.000 0.840 351 Q CB -0.066 28.683 28.738 0.018 0.000 0.898 351 Q HN 0.502 nan 8.270 nan 0.000 0.424 352 D N -0.163 120.290 120.400 0.089 0.000 2.123 352 D HA -0.169 4.463 4.640 -0.013 0.000 0.196 352 D C 1.475 177.819 176.300 0.073 0.000 0.992 352 D CA 0.932 54.971 54.000 0.065 0.000 0.833 352 D CB -0.389 40.437 40.800 0.043 0.000 0.954 352 D HN 0.306 nan 8.370 nan 0.000 0.455 353 F N 0.113 120.035 119.950 -0.047 0.000 2.161 353 F HA -0.172 4.352 4.527 -0.004 0.000 0.300 353 F C 1.403 177.041 175.800 -0.270 0.000 1.089 353 F CA 1.154 59.062 58.000 -0.154 0.000 1.282 353 F CB -0.170 38.722 39.000 -0.180 0.000 1.010 353 F HN -0.151 nan 8.300 nan 0.000 0.485 354 F N 1.428 121.444 119.950 0.110 0.000 2.663 354 F HA 0.187 4.700 4.527 -0.023 0.000 0.299 354 F C 0.493 176.265 175.800 -0.047 0.000 1.143 354 F CA -0.051 57.955 58.000 0.010 0.000 1.387 354 F CB -1.414 37.636 39.000 0.083 0.000 1.019 354 F HN -0.014 nan 8.300 nan 0.000 0.523 355 N N 0.429 119.142 118.700 0.021 0.000 2.716 355 N HA -0.219 4.513 4.740 -0.013 0.000 0.250 355 N C 1.086 176.615 175.510 0.031 0.000 1.033 355 N CA 0.617 53.663 53.050 -0.005 0.000 0.727 355 N CB -1.265 37.191 38.487 -0.051 0.000 0.950 355 N HN 0.598 nan 8.380 nan 0.000 0.541 356 G N -1.079 107.754 108.800 0.055 0.000 2.176 356 G HA2 -0.371 3.582 3.960 -0.013 0.000 0.232 356 G HA3 -0.371 3.582 3.960 -0.013 0.000 0.232 356 G C 0.093 175.013 174.900 0.032 0.000 0.986 356 G CA 0.233 45.353 45.100 0.034 0.000 0.643 356 G HN 0.589 nan 8.290 nan 0.000 0.522 357 K N 1.358 121.793 120.400 0.058 0.000 2.484 357 K HA 0.208 4.521 4.320 -0.013 0.000 0.280 357 K C 0.373 176.958 176.600 -0.025 0.000 1.013 357 K CA -0.075 56.221 56.287 0.015 0.000 1.029 357 K CB 0.279 32.788 32.500 0.016 0.000 0.902 357 K HN 0.226 nan 8.250 nan 0.000 0.481 358 E N 3.555 123.728 120.200 -0.045 0.000 2.398 358 E HA 0.033 4.375 4.350 -0.013 0.000 0.263 358 E C -0.135 176.403 176.600 -0.103 0.000 1.046 358 E CA 0.081 56.446 56.400 -0.060 0.000 0.908 358 E CB 0.588 30.258 29.700 -0.049 0.000 0.963 358 E HN 0.428 nan 8.360 nan 0.000 0.431 359 L N 2.478 123.637 121.223 -0.107 0.000 2.322 359 L HA 0.295 4.627 4.340 -0.013 0.000 0.279 359 L C 0.590 177.359 176.870 -0.170 0.000 1.036 359 L CA -0.784 53.966 54.840 -0.150 0.000 0.807 359 L CB 0.853 42.833 42.059 -0.131 0.000 1.226 359 L HN 0.184 nan 8.230 nan 0.000 0.433 360 N N 3.531 122.066 118.700 -0.274 0.000 2.401 360 N HA 0.091 4.823 4.740 -0.013 0.000 0.255 360 N C 0.145 175.473 175.510 -0.304 0.000 1.110 360 N CA 0.032 52.818 53.050 -0.441 0.000 0.949 360 N CB 0.956 38.870 38.487 -0.955 0.000 1.110 360 N HN 0.657 nan 8.380 nan 0.000 0.490 361 K N -1.076 119.287 120.400 -0.061 0.000 2.614 361 K HA 0.053 4.365 4.320 -0.013 0.000 0.190 361 K C 0.884 177.557 176.600 0.121 0.000 1.255 361 K CA -0.247 56.076 56.287 0.060 0.000 1.099 361 K CB -0.175 32.325 32.500 0.001 0.000 1.023 361 K HN 0.228 nan 8.250 nan 0.000 0.576 362 S N 0.923 116.730 115.700 0.178 0.000 2.423 362 S HA 0.024 4.487 4.470 -0.013 0.000 0.231 362 S C 0.973 175.595 174.600 0.036 0.000 1.014 362 S CA 0.117 58.379 58.200 0.104 0.000 0.965 362 S CB -0.625 62.640 63.200 0.107 0.000 0.785 362 S HN 0.347 nan 8.310 nan 0.000 0.495 363 I N 3.165 123.744 120.570 0.015 0.000 2.352 363 I HA 0.168 4.331 4.170 -0.013 0.000 0.290 363 I C -0.370 175.736 176.117 -0.019 0.000 1.036 363 I CA -0.716 60.493 61.300 -0.152 0.000 1.336 363 I CB 0.331 37.993 38.000 -0.563 0.000 1.407 363 I HN 0.059 nan 8.210 nan 0.000 0.497 364 N N 8.921 127.614 118.700 -0.012 0.000 2.236 364 N HA -0.076 4.656 4.740 -0.013 0.000 0.274 364 N C -1.659 173.867 175.510 0.026 0.000 1.339 364 N CA -0.623 52.434 53.050 0.011 0.000 0.845 364 N CB 0.385 38.876 38.487 0.007 0.000 1.091 364 N HN 0.365 nan 8.380 nan 0.000 0.489 365 P HA -0.129 nan 4.420 nan 0.000 0.218 365 P C 0.662 177.996 177.300 0.056 0.000 1.148 365 P CA 1.088 64.230 63.100 0.069 0.000 0.822 365 P CB 0.184 31.932 31.700 0.080 0.000 0.784 366 D N -0.564 119.855 120.400 0.031 0.000 2.378 366 D HA -0.136 4.497 4.640 -0.013 0.000 0.227 366 D C 1.114 177.430 176.300 0.028 0.000 1.012 366 D CA 0.845 54.856 54.000 0.019 0.000 0.905 366 D CB -0.677 40.105 40.800 -0.029 0.000 0.895 366 D HN 0.296 nan 8.370 nan 0.000 0.532 367 E N -0.386 119.835 120.200 0.035 0.000 2.490 367 E HA 0.295 4.638 4.350 -0.013 0.000 0.209 367 E C 1.850 178.498 176.600 0.080 0.000 0.971 367 E CA 0.252 56.686 56.400 0.055 0.000 0.988 367 E CB 0.502 30.238 29.700 0.059 0.000 1.029 367 E HN 0.262 nan 8.360 nan 0.000 0.496 368 A N 1.167 124.017 122.820 0.050 0.000 1.933 368 A HA -0.137 4.175 4.320 -0.013 0.000 0.218 368 A C 2.382 180.009 177.584 0.072 0.000 1.175 368 A CA 1.108 53.159 52.037 0.023 0.000 0.628 368 A CB -0.549 18.481 19.000 0.051 0.000 0.814 368 A HN 0.101 nan 8.150 nan 0.000 0.444 369 V N -0.213 119.739 119.914 0.063 0.000 2.295 369 V HA -0.238 3.875 4.120 -0.013 0.000 0.246 369 V C 3.070 179.195 176.094 0.051 0.000 1.049 369 V CA 1.947 64.272 62.300 0.043 0.000 1.024 369 V CB -1.255 30.577 31.823 0.015 0.000 0.648 369 V HN 0.612 nan 8.190 nan 0.000 0.447 370 A N -1.046 121.810 122.820 0.060 0.000 1.933 370 A HA -0.281 4.031 4.320 -0.013 0.000 0.218 370 A C 2.157 179.790 177.584 0.082 0.000 1.175 370 A CA 2.126 54.194 52.037 0.052 0.000 0.628 370 A CB -0.806 18.220 19.000 0.044 0.000 0.814 370 A HN 0.618 nan 8.150 nan 0.000 0.444 371 Y N 0.733 121.021 120.300 -0.021 0.000 2.097 371 Y HA -0.148 4.395 4.550 -0.011 0.000 0.282 371 Y C 2.550 178.438 175.900 -0.019 0.000 1.152 371 Y CA 1.717 59.804 58.100 -0.022 0.000 1.136 371 Y CB -0.856 37.571 38.460 -0.056 0.000 0.975 371 Y HN 0.234 nan 8.280 nan 0.000 0.498 372 G N -0.715 108.237 108.800 0.253 0.000 2.408 372 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.217 372 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.217 372 G C 1.813 176.728 174.900 0.026 0.000 1.150 372 G CA 0.902 46.081 45.100 0.133 0.000 0.776 372 G HN 0.612 nan 8.290 nan 0.000 0.542 373 A N 1.145 123.972 122.820 0.010 0.000 1.933 373 A HA 0.280 4.592 4.320 -0.013 0.000 0.218 373 A C 2.789 180.353 177.584 -0.033 0.000 1.175 373 A CA 2.154 54.175 52.037 -0.026 0.000 0.628 373 A CB -0.682 18.304 19.000 -0.024 0.000 0.814 373 A HN 0.724 nan 8.150 nan 0.000 0.444 374 A N -0.581 122.224 122.820 -0.025 0.000 1.898 374 A HA 0.023 4.335 4.320 -0.013 0.000 0.216 374 A C 2.226 179.779 177.584 -0.051 0.000 1.181 374 A CA 1.699 53.718 52.037 -0.030 0.000 0.620 374 A CB -0.896 18.076 19.000 -0.046 0.000 0.819 374 A HN 0.361 nan 8.150 nan 0.000 0.442 375 V N -0.145 119.717 119.914 -0.086 0.000 2.295 375 V HA -0.292 3.820 4.120 -0.013 0.000 0.246 375 V C 2.770 178.735 176.094 -0.216 0.000 1.049 375 V CA 2.418 64.588 62.300 -0.218 0.000 1.024 375 V CB -0.742 31.012 31.823 -0.115 0.000 0.648 375 V HN 0.690 nan 8.190 nan 0.000 0.447 376 Q N 0.447 120.173 119.800 -0.122 0.000 2.084 376 Q HA -0.149 4.183 4.340 -0.013 0.000 0.202 376 Q C 2.135 178.074 176.000 -0.101 0.000 0.978 376 Q CA 2.209 57.947 55.803 -0.108 0.000 0.844 376 Q CB -0.686 27.997 28.738 -0.092 0.000 0.898 376 Q HN 0.602 nan 8.270 nan 0.000 0.426 377 A N 0.178 122.948 122.820 -0.083 0.000 1.908 377 A HA -0.100 4.212 4.320 -0.013 0.000 0.218 377 A C 2.281 179.823 177.584 -0.071 0.000 1.181 377 A CA 2.012 54.013 52.037 -0.061 0.000 0.627 377 A CB -1.175 17.803 19.000 -0.036 0.000 0.818 377 A HN 0.516 nan 8.150 nan 0.000 0.445 378 A N -0.151 122.602 122.820 -0.111 0.000 1.902 378 A HA -0.071 4.241 4.320 -0.013 0.000 0.217 378 A C 2.123 179.617 177.584 -0.150 0.000 1.181 378 A CA 1.497 53.454 52.037 -0.133 0.000 0.623 378 A CB -0.594 18.228 19.000 -0.297 0.000 0.818 378 A HN 0.496 nan 8.150 nan 0.000 0.443 379 I N -0.292 120.168 120.570 -0.184 0.000 2.179 379 I HA -0.261 3.902 4.170 -0.013 0.000 0.242 379 I C 2.215 178.285 176.117 -0.077 0.000 1.088 379 I CA 1.216 62.436 61.300 -0.133 0.000 1.357 379 I CB -0.259 37.667 38.000 -0.123 0.000 1.051 379 I HN 0.280 nan 8.210 nan 0.000 0.409 380 L N 0.085 121.268 121.223 -0.068 0.000 2.291 380 L HA -0.096 4.237 4.340 -0.013 0.000 0.214 380 L C 2.347 179.197 176.870 -0.034 0.000 1.120 380 L CA 1.116 55.929 54.840 -0.044 0.000 0.799 380 L CB -0.464 41.570 42.059 -0.041 0.000 0.925 380 L HN 0.339 nan 8.230 nan 0.000 0.446 381 S N -1.128 114.550 115.700 -0.036 0.000 2.575 381 S HA 0.195 4.657 4.470 -0.013 0.000 0.215 381 S C 1.474 176.062 174.600 -0.019 0.000 0.966 381 S CA 0.294 58.480 58.200 -0.023 0.000 0.911 381 S CB 0.515 63.705 63.200 -0.018 0.000 0.780 381 S HN 0.482 nan 8.310 nan 0.000 0.514 382 G N 1.528 110.312 108.800 -0.027 0.000 2.143 382 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.248 382 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.248 382 G C 0.051 174.945 174.900 -0.011 0.000 0.991 382 G CA 0.288 45.376 45.100 -0.020 0.000 0.689 382 G HN 0.551 nan 8.290 nan 0.000 0.522 383 D N -0.089 120.303 120.400 -0.013 0.000 2.358 383 D HA 0.256 4.888 4.640 -0.013 0.000 0.224 383 D C 1.055 177.369 176.300 0.023 0.000 1.123 383 D CA 0.641 54.654 54.000 0.022 0.000 0.833 383 D CB 0.484 41.312 40.800 0.047 0.000 0.946 383 D HN 0.461 nan 8.370 nan 0.000 0.505 384 K N 0.000 120.368 120.400 -0.054 0.000 2.780 384 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 384 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 384 K CB 0.000 32.266 32.500 -0.390 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543