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 1qqn_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRAFDDAVV QSDMKHWPFM VVNDAGAPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGATVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKAVGAER NVLIFDLGGG DATA SEQUENCE TFSVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRAHAKDI DATA SEQUENCE SENKRAVRRL ATACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.901 174.900 0.001 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 P HA 0.659 nan 4.420 nan 0.000 0.274 5 P C -0.008 177.303 177.300 0.019 0.000 1.246 5 P CA -0.240 62.869 63.100 0.015 0.000 0.795 5 P CB 1.515 33.228 31.700 0.023 0.000 1.006 6 A N 0.986 123.818 122.820 0.018 0.000 2.293 6 A HA 0.576 4.896 4.320 -0.001 0.000 0.302 6 A C 0.234 177.828 177.584 0.016 0.000 1.119 6 A CA -0.568 51.476 52.037 0.011 0.000 0.823 6 A CB 0.723 19.722 19.000 -0.001 0.000 1.097 6 A HN 0.501 nan 8.150 nan 0.000 0.491 7 V N -0.945 118.974 119.914 0.009 0.000 2.994 7 V HA 0.955 5.074 4.120 -0.001 0.000 0.318 7 V C 0.287 176.377 176.094 -0.007 0.000 1.085 7 V CA -0.240 62.063 62.300 0.006 0.000 0.998 7 V CB 1.536 33.364 31.823 0.007 0.000 1.063 7 V HN 1.330 nan 8.190 nan 0.000 0.447 8 G N 1.765 110.557 108.800 -0.012 0.000 2.478 8 G HA2 0.722 4.681 3.960 -0.001 0.000 0.317 8 G HA3 0.722 4.681 3.960 -0.001 0.000 0.317 8 G C -1.025 173.866 174.900 -0.015 0.000 1.259 8 G CA -0.660 44.429 45.100 -0.018 0.000 0.933 8 G HN 0.771 nan 8.290 nan 0.000 0.478 9 I N 1.853 122.415 120.570 -0.014 0.000 2.436 9 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 9 I C -1.137 174.973 176.117 -0.011 0.000 1.010 9 I CA -0.869 60.426 61.300 -0.009 0.000 1.098 9 I CB 2.523 40.521 38.000 -0.005 0.000 1.266 9 I HN 0.350 nan 8.210 nan 0.000 0.434 10 D N 7.072 127.470 120.400 -0.003 0.000 2.428 10 D HA 0.181 4.820 4.640 -0.001 0.000 0.221 10 D C -0.812 175.492 176.300 0.007 0.000 1.123 10 D CA -0.450 53.547 54.000 -0.005 0.000 0.869 10 D CB 1.172 41.977 40.800 0.010 0.000 1.032 10 D HN 0.255 nan 8.370 nan 0.000 0.506 11 L N 4.935 126.154 121.223 -0.006 0.000 2.375 11 L HA 0.522 4.861 4.340 -0.001 0.000 0.276 11 L C 0.439 177.316 176.870 0.012 0.000 1.162 11 L CA -0.201 54.645 54.840 0.009 0.000 0.991 11 L CB 0.301 42.366 42.059 0.010 0.000 1.315 11 L HN 0.373 nan 8.230 nan 0.000 0.431 12 G N 2.022 110.846 108.800 0.040 0.000 2.504 12 G HA2 0.309 4.268 3.960 -0.001 0.000 0.288 12 G HA3 0.309 4.268 3.960 -0.001 0.000 0.288 12 G C 0.623 175.568 174.900 0.075 0.000 1.182 12 G CA 0.060 45.194 45.100 0.057 0.000 0.894 12 G HN 0.551 nan 8.290 nan 0.000 0.521 13 T N -0.153 114.455 114.554 0.091 0.000 2.684 13 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 13 T C 2.574 177.351 174.700 0.128 0.000 1.036 13 T CA 2.519 64.690 62.100 0.118 0.000 1.148 13 T CB -0.222 68.729 68.868 0.138 0.000 0.863 13 T HN 0.757 nan 8.240 nan 0.000 0.436 14 T N -2.549 112.090 114.554 0.141 0.000 2.964 14 T HA 0.276 4.626 4.350 -0.001 0.000 0.249 14 T C 0.049 174.676 174.700 -0.122 0.000 1.000 14 T CA -0.336 61.822 62.100 0.097 0.000 0.992 14 T CB 0.090 69.053 68.868 0.158 0.000 1.087 14 T HN 0.262 nan 8.240 nan 0.000 0.489 15 Y N 0.856 121.223 120.300 0.112 0.000 2.512 15 Y HA 0.718 5.268 4.550 -0.001 0.000 0.348 15 Y C -0.173 175.759 175.900 0.052 0.000 0.990 15 Y CA -0.974 57.171 58.100 0.075 0.000 1.033 15 Y CB 2.685 41.175 38.460 0.050 0.000 1.259 15 Y HN 0.035 nan 8.280 nan 0.000 0.461 16 S N 0.879 116.692 115.700 0.189 0.000 2.600 16 S HA 0.716 5.185 4.470 -0.001 0.000 0.300 16 S C -1.497 173.163 174.600 0.099 0.000 1.087 16 S CA -0.642 57.623 58.200 0.108 0.000 0.965 16 S CB 1.887 65.123 63.200 0.060 0.000 1.089 16 S HN 0.722 nan 8.310 nan 0.000 0.496 17 C N 2.158 121.492 119.300 0.057 0.000 2.880 17 C HA 0.833 5.292 4.460 -0.001 0.000 0.320 17 C C -0.888 174.108 174.990 0.010 0.000 1.176 17 C CA -0.288 58.751 59.018 0.034 0.000 1.390 17 C CB 0.694 28.456 27.740 0.036 0.000 1.846 17 C HN 0.739 nan 8.230 nan 0.000 0.478 18 V N 5.122 125.030 119.914 -0.010 0.000 2.656 18 V HA 0.978 5.097 4.120 -0.001 0.000 0.307 18 V C 0.123 176.182 176.094 -0.058 0.000 1.051 18 V CA 0.746 63.031 62.300 -0.025 0.000 0.893 18 V CB 1.815 33.626 31.823 -0.020 0.000 0.999 18 V HN 1.295 nan 8.190 nan 0.000 0.426 19 G N 3.348 112.113 108.800 -0.058 0.000 2.642 19 G HA2 0.696 4.656 3.960 -0.001 0.000 0.293 19 G HA3 0.696 4.656 3.960 -0.001 0.000 0.293 19 G C -1.827 173.032 174.900 -0.069 0.000 1.341 19 G CA -0.534 44.507 45.100 -0.097 0.000 0.916 19 G HN 1.181 nan 8.290 nan 0.000 0.474 20 V N 0.870 120.735 119.914 -0.081 0.000 2.733 20 V HA 0.709 4.829 4.120 -0.001 0.000 0.306 20 V C -1.729 174.371 176.094 0.010 0.000 1.084 20 V CA -1.032 61.265 62.300 -0.005 0.000 0.905 20 V CB 1.683 33.526 31.823 0.033 0.000 1.010 20 V HN 0.737 nan 8.190 nan 0.000 0.424 21 F N 6.415 126.305 119.950 -0.101 0.000 2.391 21 F HA 0.678 5.204 4.527 -0.001 0.000 0.359 21 F C 0.029 175.782 175.800 -0.078 0.000 1.122 21 F CA 0.182 58.117 58.000 -0.108 0.000 1.120 21 F CB 0.912 39.851 39.000 -0.102 0.000 1.142 21 F HN 0.573 nan 8.300 nan 0.000 0.483 22 Q N 4.748 124.293 119.800 -0.425 0.000 2.315 22 Q HA 0.242 4.582 4.340 -0.001 0.000 0.273 22 Q C -0.955 174.795 176.000 -0.417 0.000 1.053 22 Q CA -1.111 54.484 55.803 -0.347 0.000 0.817 22 Q CB 2.166 30.794 28.738 -0.183 0.000 1.326 22 Q HN 0.854 nan 8.270 nan 0.000 0.423 23 H N 0.714 119.630 119.070 -0.256 0.000 2.692 23 H HA -0.219 4.337 4.556 -0.000 0.000 0.316 23 H C 0.998 176.136 175.328 -0.316 0.000 1.176 23 H CA 0.854 56.780 56.048 -0.204 0.000 1.142 23 H CB -1.203 28.478 29.762 -0.135 0.000 1.475 23 H HN 1.159 nan 8.280 nan 0.000 0.423 24 G N -0.128 108.413 108.800 -0.432 0.000 2.180 24 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.263 24 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.263 24 G C 0.159 174.710 174.900 -0.580 0.000 0.989 24 G CA 1.016 45.875 45.100 -0.403 0.000 0.692 24 G HN 0.581 nan 8.290 nan 0.000 0.526 25 K N -0.796 119.104 120.400 -0.834 0.000 2.422 25 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 25 K C -0.336 175.933 176.600 -0.553 0.000 0.933 25 K CA -0.964 55.037 56.287 -0.478 0.000 0.798 25 K CB 3.009 35.373 32.500 -0.228 0.000 1.238 25 K HN 0.009 nan 8.250 nan 0.000 0.428 26 V N 2.143 121.821 119.914 -0.393 0.000 2.465 26 V HA 0.195 4.314 4.120 -0.001 0.000 0.279 26 V C -0.315 175.568 176.094 -0.352 0.000 1.045 26 V CA -0.358 61.681 62.300 -0.435 0.000 0.938 26 V CB 1.263 32.503 31.823 -0.972 0.000 0.986 26 V HN 0.696 nan 8.190 nan 0.000 0.467 27 E N 5.143 125.182 120.200 -0.268 0.000 2.114 27 E HA 0.370 4.720 4.350 -0.001 0.000 0.266 27 E C -0.913 175.523 176.600 -0.274 0.000 0.896 27 E CA -0.487 55.764 56.400 -0.248 0.000 0.750 27 E CB 0.821 30.372 29.700 -0.248 0.000 1.121 27 E HN 0.426 nan 8.360 nan 0.000 0.413 28 I N 6.442 126.884 120.570 -0.213 0.000 2.337 28 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 28 I C 0.311 176.295 176.117 -0.221 0.000 1.046 28 I CA -0.429 60.773 61.300 -0.165 0.000 1.324 28 I CB 0.192 38.149 38.000 -0.070 0.000 1.409 28 I HN 0.637 nan 8.210 nan 0.000 0.494 29 I N 5.724 126.141 120.570 -0.256 0.000 2.416 29 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 29 I C 0.876 176.904 176.117 -0.147 0.000 1.051 29 I CA -0.240 60.878 61.300 -0.303 0.000 1.375 29 I CB 0.895 38.714 38.000 -0.303 0.000 1.407 29 I HN 0.603 nan 8.210 nan 0.000 0.516 30 A N 5.786 128.536 122.820 -0.117 0.000 2.354 30 A HA 0.415 4.735 4.320 -0.001 0.000 0.269 30 A C 0.072 177.646 177.584 -0.016 0.000 1.109 30 A CA -0.670 51.338 52.037 -0.047 0.000 0.800 30 A CB 0.305 19.287 19.000 -0.029 0.000 1.045 30 A HN 0.847 nan 8.150 nan 0.000 0.489 31 N N 0.876 119.574 118.700 -0.004 0.000 2.374 31 N HA 0.122 4.861 4.740 -0.001 0.000 0.284 31 N C -0.045 175.472 175.510 0.012 0.000 1.280 31 N CA -0.198 52.856 53.050 0.008 0.000 0.963 31 N CB 0.041 38.533 38.487 0.009 0.000 1.141 31 N HN 0.448 nan 8.380 nan 0.000 0.565 32 D N -1.254 119.153 120.400 0.012 0.000 2.221 32 D HA -0.127 4.513 4.640 -0.001 0.000 0.204 32 D C 0.873 177.177 176.300 0.007 0.000 0.982 32 D CA 1.422 55.429 54.000 0.011 0.000 0.857 32 D CB -0.152 40.651 40.800 0.006 0.000 0.934 32 D HN 0.531 nan 8.370 nan 0.000 0.475 33 Q N -1.057 118.745 119.800 0.004 0.000 2.319 33 Q HA 0.358 4.698 4.340 -0.001 0.000 0.202 33 Q C 1.262 177.263 176.000 0.001 0.000 0.896 33 Q CA 0.505 56.309 55.803 0.001 0.000 0.942 33 Q CB 0.662 29.399 28.738 -0.001 0.000 1.083 33 Q HN 0.226 nan 8.270 nan 0.000 0.510 34 G N 0.460 109.261 108.800 0.002 0.000 2.136 34 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 34 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 34 G C -0.334 174.562 174.900 -0.007 0.000 0.989 34 G CA -0.190 44.909 45.100 -0.001 0.000 0.682 34 G HN 0.267 nan 8.290 nan 0.000 0.522 35 N N -0.152 118.546 118.700 -0.004 0.000 2.438 35 N HA 0.421 5.161 4.740 -0.001 0.000 0.282 35 N C 1.224 176.727 175.510 -0.011 0.000 1.037 35 N CA -0.503 52.542 53.050 -0.007 0.000 0.942 35 N CB 1.062 39.554 38.487 0.009 0.000 1.136 35 N HN 0.293 nan 8.380 nan 0.000 0.481 36 R N -0.318 120.166 120.500 -0.025 0.000 2.307 36 R HA 0.021 4.360 4.340 -0.001 0.000 0.199 36 R C 0.381 176.672 176.300 -0.015 0.000 1.000 36 R CA 0.586 56.667 56.100 -0.031 0.000 1.023 36 R CB 0.064 30.341 30.300 -0.038 0.000 0.908 36 R HN 0.644 nan 8.270 nan 0.000 0.473 37 T N -3.003 111.552 114.554 0.002 0.000 2.903 37 T HA 0.447 4.796 4.350 -0.001 0.000 0.299 37 T C -0.392 174.405 174.700 0.161 0.000 1.093 37 T CA -0.787 61.350 62.100 0.062 0.000 1.002 37 T CB 2.722 71.588 68.868 -0.004 0.000 1.127 37 T HN -0.243 nan 8.240 nan 0.000 0.488 38 T N 3.582 118.268 114.554 0.221 0.000 2.848 38 T HA 0.562 4.911 4.350 -0.001 0.000 0.285 38 T C -2.840 171.939 174.700 0.133 0.000 0.995 38 T CA -1.226 60.978 62.100 0.173 0.000 0.970 38 T CB 1.590 70.499 68.868 0.069 0.000 0.976 38 T HN 0.435 nan 8.240 nan 0.000 0.441 39 P HA 0.084 nan 4.420 nan 0.000 0.262 39 P C -0.217 177.055 177.300 -0.046 0.000 1.182 39 P CA 0.008 62.890 63.100 -0.364 0.000 0.761 39 P CB 0.292 31.711 31.700 -0.468 0.000 0.795 40 S N 2.630 118.348 115.700 0.030 0.000 3.811 40 S HA 0.164 4.633 4.470 -0.001 0.000 0.205 40 S C -0.361 174.313 174.600 0.123 0.000 1.445 40 S CA 0.076 58.317 58.200 0.067 0.000 1.097 40 S CB -1.221 62.000 63.200 0.035 0.000 1.350 40 S HN 0.360 nan 8.310 nan 0.000 0.471 41 Y N -0.175 120.050 120.300 -0.124 0.000 2.509 41 Y HA 0.633 5.183 4.550 -0.001 0.000 0.341 41 Y C 0.000 175.799 175.900 -0.169 0.000 1.038 41 Y CA -1.113 56.921 58.100 -0.110 0.000 1.089 41 Y CB 1.669 40.066 38.460 -0.105 0.000 1.241 41 Y HN -0.029 nan 8.280 nan 0.000 0.468 42 V N 2.126 121.974 119.914 -0.110 0.000 2.733 42 V HA 0.786 4.905 4.120 -0.001 0.000 0.306 42 V C -0.877 174.996 176.094 -0.369 0.000 1.084 42 V CA -0.796 61.319 62.300 -0.309 0.000 0.905 42 V CB 1.609 33.179 31.823 -0.420 0.000 1.010 42 V HN 0.837 nan 8.190 nan 0.000 0.424 43 A N 4.091 126.624 122.820 -0.477 0.000 2.380 43 A HA 0.996 5.316 4.320 -0.001 0.000 0.315 43 A C -1.477 175.718 177.584 -0.649 0.000 1.101 43 A CA -0.424 51.402 52.037 -0.351 0.000 0.771 43 A CB 1.358 20.292 19.000 -0.111 0.000 1.287 43 A HN 0.620 nan 8.150 nan 0.000 0.436 44 F N 0.595 120.496 119.950 -0.081 0.000 2.540 44 F HA 0.670 5.196 4.527 -0.002 0.000 0.317 44 F C 0.843 176.697 175.800 0.089 0.000 1.104 44 F CA -0.021 57.944 58.000 -0.059 0.000 0.913 44 F CB 2.835 41.781 39.000 -0.090 0.000 1.170 44 F HN 0.769 nan 8.300 nan 0.000 0.450 45 T N -2.722 112.031 114.554 0.332 0.000 2.742 45 T HA 0.303 4.652 4.350 -0.001 0.000 0.282 45 T C 0.352 175.208 174.700 0.261 0.000 1.025 45 T CA -0.756 61.489 62.100 0.241 0.000 1.020 45 T CB 1.515 70.469 68.868 0.144 0.000 1.317 45 T HN 0.366 nan 8.240 nan 0.000 0.538 46 D N 0.806 121.295 120.400 0.150 0.000 2.263 46 D HA -0.024 4.615 4.640 -0.001 0.000 0.208 46 D C 1.892 178.223 176.300 0.053 0.000 0.971 46 D CA 2.141 56.195 54.000 0.089 0.000 0.867 46 D CB -0.101 40.732 40.800 0.056 0.000 0.929 46 D HN 0.836 nan 8.370 nan 0.000 0.492 47 T N -3.322 111.286 114.554 0.090 0.000 2.969 47 T HA 0.141 4.490 4.350 -0.001 0.000 0.258 47 T C 0.540 175.320 174.700 0.133 0.000 0.962 47 T CA -0.415 61.723 62.100 0.063 0.000 0.903 47 T CB 0.909 69.804 68.868 0.046 0.000 1.177 47 T HN 0.266 nan 8.240 nan 0.000 0.511 48 E N 0.324 120.662 120.200 0.230 0.000 2.449 48 E HA 0.571 4.920 4.350 -0.001 0.000 0.278 48 E C -1.347 175.393 176.600 0.233 0.000 0.992 48 E CA -1.374 55.177 56.400 0.252 0.000 0.807 48 E CB 1.825 31.586 29.700 0.103 0.000 1.350 48 E HN 0.134 nan 8.360 nan 0.000 0.462 49 R N 1.539 122.062 120.500 0.037 0.000 2.393 49 R HA 0.478 4.817 4.340 -0.001 0.000 0.315 49 R C -1.295 174.843 176.300 -0.270 0.000 0.952 49 R CA -0.527 55.380 56.100 -0.322 0.000 0.842 49 R CB 0.821 30.878 30.300 -0.404 0.000 1.163 49 R HN 0.559 nan 8.270 nan 0.000 0.450 50 L N 5.443 126.459 121.223 -0.345 0.000 2.334 50 L HA 0.588 4.927 4.340 -0.001 0.000 0.276 50 L C -0.773 175.943 176.870 -0.257 0.000 1.014 50 L CA -1.147 53.559 54.840 -0.223 0.000 0.815 50 L CB 1.876 43.847 42.059 -0.145 0.000 1.268 50 L HN 0.545 nan 8.230 nan 0.000 0.428 51 I N 1.047 121.516 120.570 -0.169 0.000 2.730 51 I HA 0.793 4.962 4.170 -0.001 0.000 0.298 51 I C 0.649 176.718 176.117 -0.080 0.000 1.089 51 I CA -0.028 61.188 61.300 -0.141 0.000 1.041 51 I CB 1.777 39.696 38.000 -0.134 0.000 1.235 51 I HN 0.770 nan 8.210 nan 0.000 0.423 52 G N 3.844 112.613 108.800 -0.051 0.000 2.527 52 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.268 52 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.268 52 G C 0.633 175.491 174.900 -0.071 0.000 1.175 52 G CA 0.442 45.517 45.100 -0.042 0.000 0.962 52 G HN 0.562 nan 8.290 nan 0.000 0.560 53 D N 0.683 121.048 120.400 -0.059 0.000 2.116 53 D HA -0.074 4.565 4.640 -0.001 0.000 0.193 53 D C 2.850 179.106 176.300 -0.075 0.000 0.998 53 D CA 2.501 56.459 54.000 -0.069 0.000 0.836 53 D CB -0.792 39.989 40.800 -0.032 0.000 0.951 53 D HN 0.870 nan 8.370 nan 0.000 0.449 54 A N 1.105 123.891 122.820 -0.057 0.000 1.940 54 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 54 A C 2.330 179.879 177.584 -0.058 0.000 1.176 54 A CA 2.490 54.496 52.037 -0.052 0.000 0.631 54 A CB -0.598 18.373 19.000 -0.049 0.000 0.814 54 A HN 0.278 nan 8.150 nan 0.000 0.446 55 A N -0.625 122.155 122.820 -0.066 0.000 1.872 55 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 55 A C 2.131 179.697 177.584 -0.029 0.000 1.187 55 A CA 1.759 53.772 52.037 -0.041 0.000 0.614 55 A CB -0.389 18.595 19.000 -0.027 0.000 0.826 55 A HN 0.500 nan 8.150 nan 0.000 0.442 56 K N -0.322 119.985 120.400 -0.154 0.000 2.217 56 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 56 K C 1.298 177.785 176.600 -0.188 0.000 1.051 56 K CA 1.117 57.194 56.287 -0.349 0.000 0.952 56 K CB -0.124 31.912 32.500 -0.773 0.000 0.736 56 K HN 0.371 nan 8.250 nan 0.000 0.453 57 N N 1.396 120.025 118.700 -0.118 0.000 2.289 57 N HA -0.163 4.577 4.740 -0.001 0.000 0.184 57 N C 1.050 176.539 175.510 -0.035 0.000 1.016 57 N CA 1.128 54.136 53.050 -0.069 0.000 0.872 57 N CB 0.065 38.522 38.487 -0.049 0.000 0.973 57 N HN 0.455 nan 8.380 nan 0.000 0.433 58 Q N -0.635 119.154 119.800 -0.018 0.000 2.188 58 Q HA 0.257 4.596 4.340 -0.001 0.000 0.212 58 Q C 1.252 177.276 176.000 0.040 0.000 0.846 58 Q CA -0.049 55.761 55.803 0.012 0.000 0.989 58 Q CB -0.085 28.663 28.738 0.016 0.000 1.114 58 Q HN -0.034 nan 8.270 nan 0.000 0.488 59 V N 0.440 120.379 119.914 0.042 0.000 2.490 59 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 59 V C 2.049 178.198 176.094 0.091 0.000 1.061 59 V CA 2.146 64.505 62.300 0.099 0.000 1.064 59 V CB -0.533 31.357 31.823 0.111 0.000 0.670 59 V HN 0.582 nan 8.190 nan 0.000 0.461 60 A N 0.409 123.262 122.820 0.054 0.000 2.015 60 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 60 A C 2.177 179.797 177.584 0.061 0.000 1.163 60 A CA 2.102 54.171 52.037 0.054 0.000 0.646 60 A CB -0.421 18.598 19.000 0.033 0.000 0.806 60 A HN 0.799 nan 8.150 nan 0.000 0.448 61 M N -3.131 116.505 119.600 0.059 0.000 2.461 61 M HA 0.292 4.772 4.480 -0.001 0.000 0.255 61 M C 0.446 176.792 176.300 0.076 0.000 1.137 61 M CA 1.004 56.340 55.300 0.059 0.000 1.086 61 M CB 0.150 32.778 32.600 0.046 0.000 1.356 61 M HN 0.202 nan 8.290 nan 0.000 0.487 62 N N 1.989 120.745 118.700 0.093 0.000 2.723 62 N HA 0.302 5.041 4.740 -0.001 0.000 0.290 62 N C -2.142 173.461 175.510 0.154 0.000 1.882 62 N CA -1.940 51.178 53.050 0.114 0.000 0.851 62 N CB 0.740 39.290 38.487 0.105 0.000 1.234 62 N HN 0.037 nan 8.380 nan 0.000 0.491 63 P HA -0.080 nan 4.420 nan 0.000 0.218 63 P C 0.849 178.308 177.300 0.264 0.000 1.149 63 P CA 1.180 64.413 63.100 0.222 0.000 0.817 63 P CB 0.321 32.131 31.700 0.184 0.000 0.785 64 T N -0.055 114.624 114.554 0.209 0.000 2.951 64 T HA 0.006 4.356 4.350 -0.001 0.000 0.268 64 T C 1.348 176.189 174.700 0.234 0.000 1.073 64 T CA 1.043 63.272 62.100 0.214 0.000 1.134 64 T CB -0.407 68.553 68.868 0.154 0.000 0.884 64 T HN 0.188 nan 8.240 nan 0.000 0.479 65 N N 1.003 119.831 118.700 0.215 0.000 2.234 65 N HA 0.102 4.842 4.740 -0.001 0.000 0.227 65 N C -0.566 175.080 175.510 0.227 0.000 1.151 65 N CA 0.104 53.290 53.050 0.225 0.000 0.865 65 N CB 1.066 39.693 38.487 0.234 0.000 1.066 65 N HN 0.203 nan 8.380 nan 0.000 0.515 66 T N 1.237 115.913 114.554 0.203 0.000 2.770 66 T HA 0.361 4.711 4.350 -0.001 0.000 0.297 66 T C 0.247 174.995 174.700 0.079 0.000 0.997 66 T CA -0.317 61.879 62.100 0.160 0.000 0.949 66 T CB 2.014 71.028 68.868 0.244 0.000 0.941 66 T HN -0.253 nan 8.240 nan 0.000 0.457 67 V N 5.897 125.691 119.914 -0.199 0.000 2.481 67 V HA 0.766 4.886 4.120 -0.001 0.000 0.286 67 V C -0.322 175.418 176.094 -0.590 0.000 1.042 67 V CA -0.644 61.221 62.300 -0.725 0.000 0.928 67 V CB 0.492 31.866 31.823 -0.747 0.000 0.986 67 V HN 0.857 nan 8.190 nan 0.000 0.462 68 F N 0.307 119.759 119.950 -0.830 0.000 2.754 68 F HA 0.722 5.248 4.527 -0.001 0.000 0.320 68 F C 0.080 175.589 175.800 -0.486 0.000 1.156 68 F CA -1.471 56.061 58.000 -0.781 0.000 0.950 68 F CB 0.822 39.084 39.000 -1.228 0.000 1.388 68 F HN 0.396 nan 8.300 nan 0.000 0.485 69 D N -0.371 119.940 120.400 -0.147 0.000 3.012 69 D HA -0.199 4.441 4.640 -0.001 0.000 0.222 69 D C 1.341 177.524 176.300 -0.195 0.000 1.167 69 D CA 1.081 55.042 54.000 -0.066 0.000 0.854 69 D CB -1.186 39.653 40.800 0.064 0.000 1.107 69 D HN 0.937 nan 8.370 nan 0.000 0.421 70 A N 0.126 122.799 122.820 -0.245 0.000 2.024 70 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 70 A C 2.034 179.606 177.584 -0.021 0.000 1.164 70 A CA 1.989 53.912 52.037 -0.190 0.000 0.643 70 A CB -0.266 18.628 19.000 -0.178 0.000 0.806 70 A HN 0.331 nan 8.150 nan 0.000 0.451 71 K N -0.347 120.084 120.400 0.052 0.000 2.362 71 K HA -0.065 4.254 4.320 -0.001 0.000 0.200 71 K C 1.938 178.672 176.600 0.224 0.000 1.046 71 K CA 0.867 57.252 56.287 0.164 0.000 0.952 71 K CB -0.106 32.504 32.500 0.183 0.000 0.753 71 K HN 0.469 nan 8.250 nan 0.000 0.466 72 R N -0.182 120.446 120.500 0.214 0.000 2.236 72 R HA 0.036 4.376 4.340 -0.001 0.000 0.208 72 R C 1.760 178.208 176.300 0.246 0.000 1.036 72 R CA 0.594 56.863 56.100 0.282 0.000 1.001 72 R CB 0.140 30.707 30.300 0.446 0.000 0.896 72 R HN 0.212 nan 8.270 nan 0.000 0.464 73 L N -0.026 121.305 121.223 0.179 0.000 2.470 73 L HA 0.216 4.556 4.340 -0.001 0.000 0.219 73 L C 1.054 177.967 176.870 0.071 0.000 1.071 73 L CA -0.292 54.635 54.840 0.145 0.000 0.850 73 L CB 0.305 42.437 42.059 0.122 0.000 1.040 73 L HN 0.099 nan 8.230 nan 0.000 0.475 74 I N 1.324 121.920 120.570 0.044 0.000 2.821 74 I HA -0.068 4.101 4.170 -0.001 0.000 0.294 74 I C 1.354 177.413 176.117 -0.096 0.000 1.210 74 I CA 1.258 62.558 61.300 0.001 0.000 1.430 74 I CB 0.469 38.489 38.000 0.034 0.000 1.356 74 I HN 0.448 nan 8.210 nan 0.000 0.563 75 G N 5.843 114.604 108.800 -0.066 0.000 2.184 75 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.264 75 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.264 75 G C 0.365 175.223 174.900 -0.071 0.000 0.975 75 G CA 0.113 45.153 45.100 -0.101 0.000 0.642 75 G HN 0.644 nan 8.290 nan 0.000 0.536 76 R N 0.120 120.606 120.500 -0.024 0.000 2.720 76 R HA 0.751 5.090 4.340 -0.001 0.000 0.272 76 R C 0.491 176.826 176.300 0.058 0.000 0.991 76 R CA -0.099 56.006 56.100 0.008 0.000 1.010 76 R CB 1.348 31.660 30.300 0.019 0.000 1.141 76 R HN 0.425 nan 8.270 nan 0.000 0.494 77 A N 1.256 124.112 122.820 0.060 0.000 2.286 77 A HA 0.185 4.504 4.320 -0.001 0.000 0.286 77 A C 0.417 178.088 177.584 0.146 0.000 1.097 77 A CA -0.421 51.679 52.037 0.106 0.000 0.821 77 A CB 0.180 19.228 19.000 0.080 0.000 1.076 77 A HN 0.871 nan 8.150 nan 0.000 0.490 78 F N 0.525 120.502 119.950 0.044 0.000 2.171 78 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 78 F C 1.243 177.062 175.800 0.032 0.000 1.090 78 F CA 2.307 60.334 58.000 0.046 0.000 1.293 78 F CB 0.142 39.165 39.000 0.040 0.000 1.013 78 F HN 0.616 nan 8.300 nan 0.000 0.486 79 D N 0.271 120.748 120.400 0.128 0.000 2.378 79 D HA -0.108 4.532 4.640 -0.001 0.000 0.227 79 D C 0.344 176.620 176.300 -0.041 0.000 1.012 79 D CA 0.498 54.514 54.000 0.027 0.000 0.905 79 D CB -0.811 40.038 40.800 0.081 0.000 0.895 79 D HN 0.309 nan 8.370 nan 0.000 0.532 80 D N 0.266 120.642 120.400 -0.041 0.000 2.487 80 D HA 0.018 4.657 4.640 -0.001 0.000 0.243 80 D C 1.223 177.480 176.300 -0.073 0.000 1.154 80 D CA -0.006 53.972 54.000 -0.037 0.000 0.876 80 D CB 1.278 42.069 40.800 -0.014 0.000 1.161 80 D HN 0.014 nan 8.370 nan 0.000 0.478 81 A N 3.852 126.640 122.820 -0.053 0.000 1.948 81 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 81 A C 2.292 179.835 177.584 -0.068 0.000 1.177 81 A CA 2.188 54.187 52.037 -0.064 0.000 0.636 81 A CB -0.783 18.192 19.000 -0.042 0.000 0.815 81 A HN 0.641 nan 8.150 nan 0.000 0.449 82 V N -2.446 117.448 119.914 -0.033 0.000 2.515 82 V HA -0.134 3.986 4.120 -0.001 0.000 0.250 82 V C 2.124 178.196 176.094 -0.037 0.000 1.058 82 V CA 2.083 64.380 62.300 -0.006 0.000 1.064 82 V CB -1.098 30.755 31.823 0.050 0.000 0.675 82 V HN 0.206 nan 8.190 nan 0.000 0.461 83 V N 0.335 120.220 119.914 -0.047 0.000 2.295 83 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 83 V C 2.982 178.963 176.094 -0.189 0.000 1.049 83 V CA 2.356 64.620 62.300 -0.060 0.000 1.024 83 V CB -0.888 30.892 31.823 -0.072 0.000 0.648 83 V HN 0.520 nan 8.190 nan 0.000 0.447 84 Q N -0.076 119.577 119.800 -0.245 0.000 2.135 84 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 84 Q C 2.486 178.333 176.000 -0.255 0.000 0.981 84 Q CA 1.984 57.618 55.803 -0.281 0.000 0.856 84 Q CB -0.569 28.025 28.738 -0.240 0.000 0.902 84 Q HN 0.650 nan 8.270 nan 0.000 0.425 85 S N 1.160 116.727 115.700 -0.222 0.000 2.357 85 S HA -0.093 4.377 4.470 -0.001 0.000 0.221 85 S C 1.436 175.820 174.600 -0.360 0.000 1.031 85 S CA 0.989 59.043 58.200 -0.244 0.000 0.982 85 S CB -0.127 62.978 63.200 -0.158 0.000 0.853 85 S HN 0.333 nan 8.310 nan 0.000 0.458 86 D N 1.780 121.951 120.400 -0.381 0.000 2.149 86 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 86 D C 1.826 177.390 176.300 -1.226 0.000 0.990 86 D CA 0.972 54.529 54.000 -0.738 0.000 0.839 86 D CB -0.358 39.966 40.800 -0.793 0.000 0.948 86 D HN 0.374 nan 8.370 nan 0.000 0.460 87 M N 0.389 119.522 119.600 -0.778 0.000 2.144 87 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 87 M C 1.920 177.970 176.300 -0.416 0.000 1.067 87 M CA 1.425 56.473 55.300 -0.420 0.000 1.095 87 M CB -0.326 32.180 32.600 -0.157 0.000 1.365 87 M HN -0.047 nan 8.290 nan 0.000 0.406 88 K N -0.784 119.302 120.400 -0.523 0.000 2.280 88 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 88 K C 1.498 177.763 176.600 -0.557 0.000 1.047 88 K CA 0.775 56.754 56.287 -0.514 0.000 0.942 88 K CB -0.165 31.975 32.500 -0.601 0.000 0.739 88 K HN 0.504 nan 8.250 nan 0.000 0.457 89 H N -1.371 117.457 119.070 -0.404 0.000 2.592 89 H HA 0.053 4.608 4.556 -0.001 0.000 0.265 89 H C 0.174 175.372 175.328 -0.216 0.000 0.955 89 H CA 0.149 56.005 56.048 -0.320 0.000 1.175 89 H CB 0.244 29.780 29.762 -0.375 0.000 1.433 89 H HN 0.100 nan 8.280 nan 0.000 0.537 90 W N 3.173 124.340 121.300 -0.222 0.000 2.365 90 W HA 0.215 4.875 4.660 -0.001 0.000 0.316 90 W C -1.372 174.874 176.519 -0.455 0.000 1.164 90 W CA -2.630 54.393 57.345 -0.537 0.000 1.204 90 W CB 0.469 29.091 29.460 -1.396 0.000 1.213 90 W HN 0.011 nan 8.180 nan 0.000 0.539 91 P HA -0.096 nan 4.420 nan 0.000 0.233 91 P C 0.075 177.429 177.300 0.089 0.000 1.167 91 P CA 0.842 63.997 63.100 0.091 0.000 0.770 91 P CB 0.106 31.957 31.700 0.251 0.000 0.837 92 F N -0.869 119.156 119.950 0.126 0.000 2.450 92 F HA 0.622 5.149 4.527 -0.001 0.000 0.328 92 F C 0.494 176.339 175.800 0.076 0.000 1.068 92 F CA -2.050 55.984 58.000 0.057 0.000 1.007 92 F CB 0.048 39.022 39.000 -0.043 0.000 1.251 92 F HN -0.392 nan 8.300 nan 0.000 0.492 93 M N 1.967 121.738 119.600 0.286 0.000 2.249 93 M HA 0.546 5.025 4.480 -0.001 0.000 0.351 93 M C -1.109 175.347 176.300 0.260 0.000 1.180 93 M CA -0.794 54.625 55.300 0.198 0.000 1.127 93 M CB 1.714 34.389 32.600 0.126 0.000 1.546 93 M HN 0.441 nan 8.290 nan 0.000 0.461 94 V N 3.816 123.874 119.914 0.240 0.000 2.444 94 V HA 0.552 4.672 4.120 -0.001 0.000 0.294 94 V C -0.230 176.031 176.094 0.279 0.000 1.022 94 V CA -0.802 61.667 62.300 0.282 0.000 0.850 94 V CB 1.667 33.711 31.823 0.367 0.000 0.992 94 V HN 0.744 nan 8.190 nan 0.000 0.426 95 V N 1.926 121.939 119.914 0.165 0.000 3.096 95 V HA 0.746 4.865 4.120 -0.001 0.000 0.319 95 V C -0.417 175.542 176.094 -0.225 0.000 1.103 95 V CA -0.893 61.412 62.300 0.008 0.000 1.016 95 V CB 2.197 33.977 31.823 -0.071 0.000 1.090 95 V HN 0.745 nan 8.190 nan 0.000 0.449 96 N N 1.584 119.901 118.700 -0.638 0.000 2.425 96 N HA 0.389 5.128 4.740 -0.001 0.000 0.268 96 N C -1.505 173.758 175.510 -0.411 0.000 0.991 96 N CA -0.175 52.325 53.050 -0.917 0.000 0.931 96 N CB 1.385 38.884 38.487 -1.647 0.000 1.130 96 N HN 0.946 nan 8.380 nan 0.000 0.493 97 D N 3.088 123.341 120.400 -0.245 0.000 2.440 97 D HA 0.411 5.050 4.640 -0.001 0.000 0.252 97 D C -0.216 176.056 176.300 -0.048 0.000 1.180 97 D CA -0.188 53.731 54.000 -0.134 0.000 0.894 97 D CB 0.454 41.177 40.800 -0.128 0.000 1.111 97 D HN 0.716 nan 8.370 nan 0.000 0.544 98 A N 2.827 125.612 122.820 -0.059 0.000 2.860 98 A HA 0.020 4.339 4.320 -0.001 0.000 0.267 98 A C 1.516 179.102 177.584 0.005 0.000 1.421 98 A CA 1.662 53.689 52.037 -0.017 0.000 0.831 98 A CB -1.993 17.016 19.000 0.014 0.000 1.041 98 A HN 1.727 nan 8.150 nan 0.000 0.623 99 G N -3.529 105.262 108.800 -0.015 0.000 2.175 99 G HA2 0.295 4.254 3.960 -0.001 0.000 0.244 99 G HA3 0.295 4.254 3.960 -0.001 0.000 0.244 99 G C 0.593 175.566 174.900 0.121 0.000 0.982 99 G CA 1.132 46.263 45.100 0.052 0.000 0.641 99 G HN 2.583 nan 8.290 nan 0.000 0.527 100 A N 0.984 123.870 122.820 0.109 0.000 2.342 100 A HA 0.882 5.201 4.320 -0.001 0.000 0.323 100 A C -2.243 175.461 177.584 0.201 0.000 1.125 100 A CA -1.454 50.694 52.037 0.186 0.000 0.785 100 A CB 2.042 21.173 19.000 0.218 0.000 1.221 100 A HN 0.173 nan 8.150 nan 0.000 0.463 101 P HA 0.329 nan 4.420 nan 0.000 0.275 101 P C -1.134 176.262 177.300 0.161 0.000 1.228 101 P CA 0.026 63.319 63.100 0.322 0.000 0.786 101 P CB 0.860 32.770 31.700 0.349 0.000 0.927 102 K N 1.045 121.488 120.400 0.072 0.000 2.525 102 K HA 0.366 4.686 4.320 -0.001 0.000 0.254 102 K C -0.578 176.022 176.600 -0.001 0.000 0.934 102 K CA -1.108 55.141 56.287 -0.064 0.000 0.802 102 K CB 2.592 34.917 32.500 -0.291 0.000 1.295 102 K HN 0.297 nan 8.250 nan 0.000 0.433 103 V N -0.275 119.636 119.914 -0.004 0.000 2.546 103 V HA 0.336 4.456 4.120 -0.001 0.000 0.284 103 V C -0.304 175.786 176.094 -0.006 0.000 1.050 103 V CA -0.449 61.863 62.300 0.020 0.000 0.981 103 V CB 1.292 33.039 31.823 -0.127 0.000 0.990 103 V HN 0.829 nan 8.190 nan 0.000 0.474 104 Q N 3.194 123.006 119.800 0.020 0.000 2.322 104 Q HA 0.729 5.069 4.340 -0.001 0.000 0.265 104 Q C -0.840 175.155 176.000 -0.008 0.000 0.985 104 Q CA -0.619 55.164 55.803 -0.033 0.000 0.849 104 Q CB 1.998 30.720 28.738 -0.027 0.000 1.274 104 Q HN 1.130 nan 8.270 nan 0.000 0.449 105 V N 0.042 119.914 119.914 -0.071 0.000 3.167 105 V HA 0.635 4.754 4.120 -0.001 0.000 0.310 105 V C -1.162 174.909 176.094 -0.038 0.000 1.207 105 V CA -1.014 61.255 62.300 -0.052 0.000 1.059 105 V CB 2.263 33.989 31.823 -0.162 0.000 1.079 105 V HN 0.653 nan 8.190 nan 0.000 0.446 106 E N 1.134 121.360 120.200 0.044 0.000 2.166 106 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 106 E C -1.802 174.925 176.600 0.212 0.000 0.941 106 E CA -0.118 56.337 56.400 0.091 0.000 0.784 106 E CB 2.194 31.950 29.700 0.093 0.000 1.115 106 E HN 0.857 nan 8.360 nan 0.000 0.399 107 Y N 1.393 121.718 120.300 0.041 0.000 2.396 107 Y HA 0.148 4.697 4.550 -0.002 0.000 0.332 107 Y C -0.110 175.843 175.900 0.088 0.000 1.034 107 Y CA -0.856 57.318 58.100 0.124 0.000 1.057 107 Y CB 1.037 39.587 38.460 0.150 0.000 1.220 107 Y HN 0.508 nan 8.280 nan 0.000 0.440 108 K N 4.503 124.838 120.400 -0.108 0.000 3.071 108 K HA -0.257 4.062 4.320 -0.001 0.000 0.262 108 K C 0.830 177.375 176.600 -0.090 0.000 0.977 108 K CA 1.096 57.253 56.287 -0.216 0.000 0.721 108 K CB -1.610 30.602 32.500 -0.480 0.000 1.293 108 K HN 1.265 nan 8.250 nan 0.000 0.475 109 G N -0.626 108.168 108.800 -0.008 0.000 2.189 109 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.267 109 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.267 109 G C -0.183 174.715 174.900 -0.003 0.000 0.975 109 G CA 0.847 45.948 45.100 0.000 0.000 0.644 109 G HN 0.371 nan 8.290 nan 0.000 0.537 110 E N 0.260 120.457 120.200 -0.004 0.000 2.244 110 E HA 0.561 4.910 4.350 -0.001 0.000 0.266 110 E C -0.162 176.440 176.600 0.002 0.000 0.914 110 E CA -0.450 55.943 56.400 -0.010 0.000 0.794 110 E CB 1.297 30.979 29.700 -0.030 0.000 1.210 110 E HN 0.097 nan 8.360 nan 0.000 0.414 111 T N 2.400 116.940 114.554 -0.024 0.000 2.832 111 T HA 0.400 4.749 4.350 -0.001 0.000 0.296 111 T C 0.038 174.679 174.700 -0.098 0.000 0.968 111 T CA -0.239 61.833 62.100 -0.045 0.000 1.107 111 T CB 0.573 69.412 68.868 -0.050 0.000 0.916 111 T HN 0.149 nan 8.240 nan 0.000 0.517 112 K N 1.397 121.706 120.400 -0.151 0.000 2.482 112 K HA 0.669 4.988 4.320 -0.001 0.000 0.257 112 K C -0.833 175.501 176.600 -0.443 0.000 0.969 112 K CA -0.948 55.146 56.287 -0.321 0.000 0.842 112 K CB 2.117 34.418 32.500 -0.333 0.000 1.359 112 K HN 0.673 nan 8.250 nan 0.000 0.441 113 S N 0.685 115.984 115.700 -0.668 0.000 2.548 113 S HA 0.765 5.235 4.470 -0.001 0.000 0.286 113 S C -1.103 172.969 174.600 -0.881 0.000 1.098 113 S CA -0.830 57.032 58.200 -0.562 0.000 0.930 113 S CB 0.652 63.622 63.200 -0.383 0.000 1.070 113 S HN 0.378 nan 8.310 nan 0.000 0.480 114 F N 0.523 120.309 119.950 -0.274 0.000 2.565 114 F HA 0.511 5.037 4.527 -0.003 0.000 0.313 114 F C -0.454 175.223 175.800 -0.206 0.000 1.091 114 F CA -1.080 56.792 58.000 -0.214 0.000 0.915 114 F CB 1.137 40.061 39.000 -0.127 0.000 1.208 114 F HN 0.604 nan 8.300 nan 0.000 0.453 115 Y N 2.322 122.692 120.300 0.116 0.000 2.357 115 Y HA 0.166 4.717 4.550 0.002 0.000 0.340 115 Y C -1.399 174.535 175.900 0.056 0.000 1.260 115 Y CA -1.153 56.984 58.100 0.062 0.000 1.425 115 Y CB 0.215 38.699 38.460 0.040 0.000 1.326 115 Y HN 0.410 nan 8.280 nan 0.000 0.580 116 P HA -0.231 nan 4.420 nan 0.000 0.216 116 P C 1.074 178.421 177.300 0.078 0.000 1.150 116 P CA 1.995 65.146 63.100 0.085 0.000 0.843 116 P CB 0.203 31.947 31.700 0.073 0.000 0.787 117 E N 0.249 120.512 120.200 0.106 0.000 2.204 117 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 117 E C 1.548 178.196 176.600 0.079 0.000 0.989 117 E CA 1.184 57.625 56.400 0.069 0.000 0.824 117 E CB -0.844 28.878 29.700 0.038 0.000 0.756 117 E HN 0.421 nan 8.360 nan 0.000 0.477 118 E N 1.022 121.306 120.200 0.140 0.000 2.051 118 E HA -0.065 4.284 4.350 -0.001 0.000 0.189 118 E C 2.369 178.996 176.600 0.046 0.000 0.979 118 E CA 1.024 57.510 56.400 0.144 0.000 0.803 118 E CB 0.037 29.912 29.700 0.292 0.000 0.761 118 E HN 0.058 nan 8.360 nan 0.000 0.451 119 V N 1.264 121.184 119.914 0.011 0.000 2.332 119 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 119 V C 2.249 178.294 176.094 -0.083 0.000 1.055 119 V CA 1.913 64.153 62.300 -0.100 0.000 1.038 119 V CB -0.426 31.312 31.823 -0.142 0.000 0.651 119 V HN 0.188 nan 8.190 nan 0.000 0.450 120 S N 0.537 116.215 115.700 -0.037 0.000 2.423 120 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 120 S C 2.218 176.809 174.600 -0.015 0.000 1.014 120 S CA 1.455 59.641 58.200 -0.023 0.000 0.965 120 S CB -0.314 62.891 63.200 0.009 0.000 0.785 120 S HN 0.840 nan 8.310 nan 0.000 0.495 121 S N 1.848 117.545 115.700 -0.005 0.000 2.402 121 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 121 S C 1.825 176.412 174.600 -0.021 0.000 1.021 121 S CA 0.911 59.110 58.200 -0.001 0.000 0.974 121 S CB -0.509 62.702 63.200 0.019 0.000 0.800 121 S HN 0.442 nan 8.310 nan 0.000 0.484 122 M N 0.963 120.533 119.600 -0.050 0.000 2.132 122 M HA -0.012 4.467 4.480 -0.001 0.000 0.263 122 M C 2.262 178.518 176.300 -0.074 0.000 1.065 122 M CA 1.218 56.468 55.300 -0.083 0.000 1.122 122 M CB -0.633 31.874 32.600 -0.155 0.000 1.365 122 M HN 0.230 nan 8.290 nan 0.000 0.411 123 V N 0.824 120.699 119.914 -0.066 0.000 2.358 123 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 123 V C 2.282 178.362 176.094 -0.024 0.000 1.047 123 V CA 1.494 63.767 62.300 -0.045 0.000 1.035 123 V CB -0.613 31.190 31.823 -0.034 0.000 0.658 123 V HN 0.460 nan 8.190 nan 0.000 0.452 124 L N -0.419 120.794 121.223 -0.017 0.000 2.093 124 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 124 L C 2.616 179.481 176.870 -0.008 0.000 1.085 124 L CA 1.690 56.526 54.840 -0.007 0.000 0.755 124 L CB -0.939 41.119 42.059 -0.001 0.000 0.904 124 L HN 0.347 nan 8.230 nan 0.000 0.435 125 T N -0.476 114.069 114.554 -0.014 0.000 2.746 125 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 125 T C 1.898 176.591 174.700 -0.012 0.000 1.039 125 T CA 1.614 63.707 62.100 -0.011 0.000 1.142 125 T CB -0.105 68.753 68.868 -0.017 0.000 0.866 125 T HN 0.109 nan 8.240 nan 0.000 0.444 126 K N 1.251 121.639 120.400 -0.021 0.000 2.063 126 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 126 K C 2.055 178.651 176.600 -0.006 0.000 1.048 126 K CA 1.461 57.737 56.287 -0.018 0.000 0.928 126 K CB -0.425 32.058 32.500 -0.028 0.000 0.713 126 K HN 0.156 nan 8.250 nan 0.000 0.442 127 M N 0.836 120.434 119.600 -0.003 0.000 2.175 127 M HA -0.048 4.432 4.480 -0.001 0.000 0.264 127 M C 2.109 178.413 176.300 0.006 0.000 1.063 127 M CA 1.592 56.894 55.300 0.003 0.000 1.119 127 M CB -0.964 31.638 32.600 0.004 0.000 1.377 127 M HN 0.253 nan 8.290 nan 0.000 0.415 128 K N 0.889 121.292 120.400 0.005 0.000 2.057 128 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 128 K C 1.711 178.320 176.600 0.016 0.000 1.049 128 K CA 1.507 57.800 56.287 0.010 0.000 0.931 128 K CB 0.073 32.577 32.500 0.007 0.000 0.714 128 K HN 0.409 nan 8.250 nan 0.000 0.440 129 E N 0.421 120.628 120.200 0.012 0.000 2.152 129 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 129 E C 2.062 178.678 176.600 0.026 0.000 0.983 129 E CA 0.925 57.334 56.400 0.016 0.000 0.818 129 E CB -0.036 29.669 29.700 0.007 0.000 0.758 129 E HN 0.362 nan 8.360 nan 0.000 0.467 130 I N 1.305 121.888 120.570 0.023 0.000 2.226 130 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 130 I C 2.537 178.688 176.117 0.057 0.000 1.100 130 I CA 0.977 62.296 61.300 0.031 0.000 1.374 130 I CB -0.249 37.759 38.000 0.013 0.000 1.057 130 I HN 0.089 nan 8.210 nan 0.000 0.413 131 A N 0.258 123.108 122.820 0.050 0.000 1.930 131 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 131 A C 2.182 179.838 177.584 0.121 0.000 1.175 131 A CA 1.422 53.510 52.037 0.084 0.000 0.627 131 A CB -0.476 18.553 19.000 0.050 0.000 0.815 131 A HN 0.422 nan 8.150 nan 0.000 0.443 132 E N -0.225 120.017 120.200 0.070 0.000 2.106 132 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 132 E C 2.271 178.899 176.600 0.048 0.000 0.984 132 E CA 0.805 57.236 56.400 0.050 0.000 0.806 132 E CB -0.248 29.468 29.700 0.028 0.000 0.750 132 E HN 0.615 nan 8.360 nan 0.000 0.458 133 A N 0.715 123.571 122.820 0.061 0.000 1.933 133 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 133 A C 1.996 179.623 177.584 0.070 0.000 1.175 133 A CA 1.288 53.357 52.037 0.052 0.000 0.628 133 A CB -0.610 18.423 19.000 0.054 0.000 0.814 133 A HN 0.442 nan 8.150 nan 0.000 0.444 134 Y N 0.098 120.393 120.300 -0.009 0.000 2.243 134 Y HA 0.043 4.592 4.550 -0.002 0.000 0.293 134 Y C 1.773 177.666 175.900 -0.012 0.000 1.124 134 Y CA 1.561 59.654 58.100 -0.011 0.000 1.159 134 Y CB -0.108 38.344 38.460 -0.013 0.000 1.008 134 Y HN 0.166 nan 8.280 nan 0.000 0.527 135 L N -0.268 120.916 121.223 -0.065 0.000 2.313 135 L HA 0.142 4.482 4.340 -0.001 0.000 0.214 135 L C 1.817 178.610 176.870 -0.127 0.000 1.119 135 L CA 0.801 55.554 54.840 -0.146 0.000 0.809 135 L CB -0.762 41.309 42.059 0.020 0.000 0.933 135 L HN 0.494 nan 8.230 nan 0.000 0.449 136 G N 0.424 109.179 108.800 -0.077 0.000 2.198 136 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.260 136 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.260 136 G C 0.109 174.986 174.900 -0.038 0.000 1.025 136 G CA 0.313 45.378 45.100 -0.058 0.000 0.769 136 G HN 0.633 nan 8.290 nan 0.000 0.507 137 A N -1.473 121.334 122.820 -0.023 0.000 2.594 137 A HA 0.879 5.198 4.320 -0.001 0.000 0.291 137 A C 0.107 177.691 177.584 -0.000 0.000 1.105 137 A CA 0.329 52.358 52.037 -0.013 0.000 0.694 137 A CB 0.877 19.867 19.000 -0.017 0.000 1.291 137 A HN 0.798 nan 8.150 nan 0.000 0.410 138 T N 0.926 115.481 114.554 0.001 0.000 2.919 138 T HA 0.429 4.779 4.350 -0.001 0.000 0.302 138 T C -0.147 174.558 174.700 0.009 0.000 1.031 138 T CA 0.187 62.291 62.100 0.005 0.000 1.127 138 T CB 0.482 69.352 68.868 0.004 0.000 0.952 138 T HN 0.539 nan 8.240 nan 0.000 0.540 139 V N 4.070 123.992 119.914 0.012 0.000 2.384 139 V HA 0.312 4.431 4.120 -0.001 0.000 0.287 139 V C 0.752 176.851 176.094 0.010 0.000 1.020 139 V CA -0.290 62.018 62.300 0.014 0.000 0.850 139 V CB 1.563 33.398 31.823 0.021 0.000 0.987 139 V HN 1.065 nan 8.190 nan 0.000 0.436 140 T N 2.605 117.163 114.554 0.007 0.000 3.138 140 T HA 0.162 4.511 4.350 -0.001 0.000 0.245 140 T C 0.712 175.414 174.700 0.003 0.000 0.982 140 T CA 0.008 62.111 62.100 0.005 0.000 1.134 140 T CB 0.213 69.083 68.868 0.003 0.000 1.032 140 T HN 0.538 nan 8.240 nan 0.000 0.442 141 N N 2.028 120.729 118.700 0.002 0.000 2.518 141 N HA 0.653 5.392 4.740 -0.001 0.000 0.283 141 N C -0.758 174.751 175.510 -0.002 0.000 1.119 141 N CA -0.056 52.993 53.050 -0.001 0.000 0.983 141 N CB 1.597 40.083 38.487 -0.003 0.000 1.139 141 N HN 0.433 nan 8.380 nan 0.000 0.465 142 A N 0.979 123.795 122.820 -0.005 0.000 2.606 142 A HA 0.568 4.888 4.320 -0.001 0.000 0.293 142 A C -1.198 176.378 177.584 -0.014 0.000 1.082 142 A CA -0.615 51.417 52.037 -0.008 0.000 0.685 142 A CB 1.222 20.219 19.000 -0.004 0.000 1.284 142 A HN 0.323 nan 8.150 nan 0.000 0.408 143 V N 1.330 121.232 119.914 -0.020 0.000 2.417 143 V HA 0.562 4.681 4.120 -0.001 0.000 0.291 143 V C -0.448 175.630 176.094 -0.027 0.000 1.024 143 V CA -0.407 61.876 62.300 -0.028 0.000 0.861 143 V CB 1.474 33.273 31.823 -0.039 0.000 0.985 143 V HN 0.714 nan 8.190 nan 0.000 0.436 144 V N 3.974 123.872 119.914 -0.027 0.000 2.555 144 V HA 0.598 4.718 4.120 -0.001 0.000 0.302 144 V C 0.333 176.400 176.094 -0.045 0.000 1.038 144 V CA -0.556 61.728 62.300 -0.027 0.000 0.887 144 V CB 2.294 34.111 31.823 -0.011 0.000 0.991 144 V HN 0.985 nan 8.190 nan 0.000 0.434 145 T N 1.394 115.911 114.554 -0.062 0.000 2.934 145 T HA 0.854 5.203 4.350 -0.001 0.000 0.283 145 T C -0.407 174.202 174.700 -0.151 0.000 1.005 145 T CA -0.596 61.441 62.100 -0.103 0.000 1.041 145 T CB 1.778 70.582 68.868 -0.106 0.000 1.042 145 T HN 1.091 nan 8.240 nan 0.000 0.505 146 V N -2.428 117.343 119.914 -0.239 0.000 3.147 146 V HA 0.735 4.854 4.120 -0.001 0.000 0.306 146 V C -3.320 172.399 176.094 -0.626 0.000 1.209 146 V CA -3.178 58.840 62.300 -0.469 0.000 1.023 146 V CB 1.467 33.106 31.823 -0.307 0.000 1.059 146 V HN 0.695 nan 8.190 nan 0.000 0.435 147 P HA 0.273 nan 4.420 nan 0.000 0.269 147 P C 0.803 177.636 177.300 -0.778 0.000 1.209 147 P CA 0.697 63.199 63.100 -0.995 0.000 0.776 147 P CB 0.985 31.743 31.700 -1.570 0.000 0.876 148 A N 3.093 125.606 122.820 -0.512 0.000 1.978 148 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 148 A C 1.465 178.965 177.584 -0.140 0.000 1.170 148 A CA 1.775 53.668 52.037 -0.240 0.000 0.636 148 A CB -1.673 17.267 19.000 -0.099 0.000 0.810 148 A HN 0.758 nan 8.150 nan 0.000 0.448 149 Y N -3.488 116.831 120.300 0.032 0.000 2.529 149 Y HA 0.472 5.022 4.550 -0.001 0.000 0.290 149 Y C 0.475 176.517 175.900 0.236 0.000 1.177 149 Y CA -1.559 56.602 58.100 0.103 0.000 1.305 149 Y CB -1.230 37.276 38.460 0.077 0.000 1.047 149 Y HN 0.167 nan 8.280 nan 0.000 0.522 150 F N 3.658 123.510 119.950 -0.164 0.000 2.563 150 F HA 0.020 4.545 4.527 -0.002 0.000 0.363 150 F C 0.824 176.629 175.800 0.008 0.000 1.123 150 F CA -0.811 57.162 58.000 -0.045 0.000 1.307 150 F CB 0.513 39.446 39.000 -0.112 0.000 1.115 150 F HN 0.265 nan 8.300 nan 0.000 0.592 151 N N 0.949 119.700 118.700 0.085 0.000 2.476 151 N HA 0.089 4.829 4.740 -0.001 0.000 0.287 151 N C 0.206 175.725 175.510 0.015 0.000 1.262 151 N CA -0.531 52.545 53.050 0.043 0.000 0.980 151 N CB 0.261 38.755 38.487 0.012 0.000 1.163 151 N HN 0.363 nan 8.380 nan 0.000 0.592 152 D N -0.888 119.518 120.400 0.009 0.000 2.149 152 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 152 D C 1.551 177.840 176.300 -0.019 0.000 0.990 152 D CA 1.257 55.259 54.000 0.003 0.000 0.839 152 D CB -0.446 40.356 40.800 0.003 0.000 0.948 152 D HN 0.552 nan 8.370 nan 0.000 0.460 153 S N -0.076 115.600 115.700 -0.040 0.000 2.383 153 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 153 S C 1.844 176.386 174.600 -0.096 0.000 1.026 153 S CA 1.090 59.256 58.200 -0.058 0.000 0.981 153 S CB -0.003 63.163 63.200 -0.057 0.000 0.818 153 S HN 0.228 nan 8.310 nan 0.000 0.472 154 Q N 0.063 119.757 119.800 -0.176 0.000 2.119 154 Q HA -0.003 4.336 4.340 -0.001 0.000 0.201 154 Q C 2.496 178.435 176.000 -0.101 0.000 0.972 154 Q CA 1.203 56.803 55.803 -0.339 0.000 0.847 154 Q CB -0.108 28.076 28.738 -0.925 0.000 0.903 154 Q HN 0.494 nan 8.270 nan 0.000 0.433 155 R N 0.183 120.692 120.500 0.016 0.000 2.075 155 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 155 R C 2.305 178.630 176.300 0.042 0.000 1.126 155 R CA 1.370 57.528 56.100 0.096 0.000 0.963 155 R CB -0.137 30.211 30.300 0.081 0.000 0.858 155 R HN 0.138 nan 8.270 nan 0.000 0.435 156 Q N 0.888 120.691 119.800 0.006 0.000 2.050 156 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 156 Q C 1.935 177.930 176.000 -0.008 0.000 0.980 156 Q CA 2.125 57.925 55.803 -0.005 0.000 0.840 156 Q CB -0.274 28.453 28.738 -0.019 0.000 0.898 156 Q HN 0.333 nan 8.270 nan 0.000 0.424 157 A N -0.858 121.951 122.820 -0.019 0.000 1.933 157 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 157 A C 2.270 179.864 177.584 0.015 0.000 1.175 157 A CA 1.897 53.924 52.037 -0.017 0.000 0.628 157 A CB -0.909 18.071 19.000 -0.034 0.000 0.814 157 A HN 0.496 nan 8.150 nan 0.000 0.444 158 T N -0.625 113.957 114.554 0.046 0.000 2.857 158 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 158 T C 1.965 176.691 174.700 0.042 0.000 1.048 158 T CA 1.573 63.718 62.100 0.075 0.000 1.139 158 T CB -0.110 68.844 68.868 0.144 0.000 0.874 158 T HN 0.623 nan 8.240 nan 0.000 0.455 159 K N 0.880 121.298 120.400 0.030 0.000 2.097 159 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 159 K C 1.616 178.220 176.600 0.008 0.000 1.050 159 K CA 1.453 57.749 56.287 0.015 0.000 0.938 159 K CB -0.026 32.480 32.500 0.010 0.000 0.718 159 K HN 0.142 nan 8.250 nan 0.000 0.442 160 D N 0.509 120.911 120.400 0.003 0.000 2.178 160 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 160 D C 1.733 178.036 176.300 0.006 0.000 0.974 160 D CA 1.154 55.152 54.000 -0.004 0.000 0.841 160 D CB -0.112 40.676 40.800 -0.021 0.000 0.953 160 D HN 0.364 nan 8.370 nan 0.000 0.478 161 A N 0.877 123.706 122.820 0.015 0.000 1.933 161 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 161 A C 2.360 179.954 177.584 0.015 0.000 1.175 161 A CA 1.969 54.018 52.037 0.020 0.000 0.628 161 A CB -0.962 18.054 19.000 0.027 0.000 0.814 161 A HN 0.303 nan 8.150 nan 0.000 0.444 162 G N -1.050 107.758 108.800 0.013 0.000 2.414 162 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 162 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 162 G C 1.584 176.489 174.900 0.008 0.000 1.188 162 G CA 1.586 46.691 45.100 0.009 0.000 0.783 162 G HN 0.407 nan 8.290 nan 0.000 0.537 163 T N 1.636 116.194 114.554 0.006 0.000 2.665 163 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 163 T C 2.355 177.060 174.700 0.009 0.000 1.035 163 T CA 1.221 63.324 62.100 0.005 0.000 1.151 163 T CB -0.229 68.640 68.868 0.002 0.000 0.862 163 T HN 0.241 nan 8.240 nan 0.000 0.438 164 I N 1.220 121.797 120.570 0.013 0.000 2.361 164 I HA -0.147 4.022 4.170 -0.001 0.000 0.251 164 I C 2.610 178.739 176.117 0.020 0.000 1.133 164 I CA 0.938 62.250 61.300 0.021 0.000 1.413 164 I CB -0.372 37.646 38.000 0.031 0.000 1.073 164 I HN 0.191 nan 8.210 nan 0.000 0.424 165 A N 0.310 123.138 122.820 0.014 0.000 2.238 165 A HA 0.291 4.611 4.320 -0.001 0.000 0.208 165 A C 1.781 179.371 177.584 0.009 0.000 1.177 165 A CA 0.788 52.831 52.037 0.010 0.000 0.804 165 A CB -0.556 18.447 19.000 0.005 0.000 0.823 165 A HN 0.572 nan 8.150 nan 0.000 0.482 166 G N -1.421 107.385 108.800 0.010 0.000 2.132 166 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.234 166 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.234 166 G C -0.078 174.826 174.900 0.007 0.000 0.989 166 G CA 0.263 45.368 45.100 0.009 0.000 0.676 166 G HN 0.430 nan 8.290 nan 0.000 0.522 167 L N -0.083 121.144 121.223 0.006 0.000 2.331 167 L HA 0.558 4.898 4.340 -0.001 0.000 0.275 167 L C 0.267 177.138 176.870 0.003 0.000 1.022 167 L CA -1.210 53.633 54.840 0.004 0.000 0.812 167 L CB 1.712 43.773 42.059 0.003 0.000 1.257 167 L HN 0.150 nan 8.230 nan 0.000 0.435 168 N N 1.351 120.052 118.700 0.001 0.000 2.485 168 N HA 0.232 4.971 4.740 -0.001 0.000 0.243 168 N C -1.017 174.491 175.510 -0.003 0.000 0.987 168 N CA -0.430 52.619 53.050 -0.001 0.000 0.940 168 N CB 1.143 39.630 38.487 -0.001 0.000 1.122 168 N HN 0.268 nan 8.380 nan 0.000 0.509 169 V N 6.025 125.938 119.914 -0.003 0.000 2.381 169 V HA 0.026 4.146 4.120 -0.001 0.000 0.257 169 V C 1.771 177.860 176.094 -0.008 0.000 1.057 169 V CA -0.108 62.189 62.300 -0.005 0.000 1.013 169 V CB -0.003 31.819 31.823 -0.003 0.000 1.069 169 V HN 0.740 nan 8.190 nan 0.000 0.484 170 L N 3.698 124.914 121.223 -0.011 0.000 2.131 170 L HA 0.026 4.365 4.340 -0.001 0.000 0.210 170 L C 1.279 178.139 176.870 -0.016 0.000 1.092 170 L CA 1.368 56.200 54.840 -0.014 0.000 0.759 170 L CB -0.171 41.877 42.059 -0.018 0.000 0.903 170 L HN 0.665 nan 8.230 nan 0.000 0.435 171 R N -0.919 119.570 120.500 -0.019 0.000 2.824 171 R HA 0.310 4.649 4.340 -0.001 0.000 0.267 171 R C -1.928 174.356 176.300 -0.026 0.000 1.035 171 R CA -0.679 55.408 56.100 -0.022 0.000 0.887 171 R CB 1.342 31.625 30.300 -0.028 0.000 1.262 171 R HN -0.209 nan 8.270 nan 0.000 0.487 172 I N 5.680 126.236 120.570 -0.024 0.000 2.339 172 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 172 I C 0.382 176.469 176.117 -0.049 0.000 0.994 172 I CA -0.544 60.739 61.300 -0.028 0.000 1.191 172 I CB 1.056 39.053 38.000 -0.004 0.000 1.343 172 I HN 0.546 nan 8.210 nan 0.000 0.458 173 I N 3.721 124.245 120.570 -0.076 0.000 2.957 173 I HA 0.599 4.768 4.170 -0.001 0.000 0.310 173 I C -0.234 175.799 176.117 -0.141 0.000 1.063 173 I CA -0.992 60.242 61.300 -0.110 0.000 1.033 173 I CB 1.954 39.873 38.000 -0.134 0.000 1.230 173 I HN 0.267 nan 8.210 nan 0.000 0.447 174 N N 2.776 121.376 118.700 -0.167 0.000 2.518 174 N HA 0.096 4.836 4.740 -0.001 0.000 0.266 174 N C 0.505 175.899 175.510 -0.193 0.000 1.196 174 N CA -0.119 52.816 53.050 -0.191 0.000 0.947 174 N CB 1.194 39.578 38.487 -0.172 0.000 1.098 174 N HN 0.701 nan 8.380 nan 0.000 0.450 175 E N 1.780 121.858 120.200 -0.204 0.000 2.058 175 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 175 E C -0.786 175.745 176.600 -0.115 0.000 0.997 175 E CA 1.157 57.463 56.400 -0.156 0.000 0.801 175 E CB -0.605 28.992 29.700 -0.172 0.000 0.746 175 E HN 0.592 nan 8.360 nan 0.000 0.450 176 P HA -0.139 nan 4.420 nan 0.000 0.217 176 P C 1.210 178.465 177.300 -0.074 0.000 1.150 176 P CA 1.430 64.496 63.100 -0.057 0.000 0.832 176 P CB -0.007 31.669 31.700 -0.040 0.000 0.787 177 T N 0.275 114.716 114.554 -0.188 0.000 2.777 177 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 177 T C 2.117 176.627 174.700 -0.317 0.000 1.040 177 T CA 1.608 63.453 62.100 -0.424 0.000 1.141 177 T CB -0.766 67.688 68.868 -0.689 0.000 0.868 177 T HN 0.089 nan 8.240 nan 0.000 0.444 178 A N 1.507 124.207 122.820 -0.199 0.000 1.902 178 A HA 0.121 4.441 4.320 -0.001 0.000 0.217 178 A C 2.639 180.205 177.584 -0.030 0.000 1.181 178 A CA 1.851 53.822 52.037 -0.110 0.000 0.623 178 A CB -1.090 17.860 19.000 -0.083 0.000 0.818 178 A HN 0.504 nan 8.150 nan 0.000 0.443 179 A N -0.205 122.611 122.820 -0.006 0.000 1.902 179 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 179 A C 2.483 180.154 177.584 0.145 0.000 1.181 179 A CA 2.081 54.157 52.037 0.063 0.000 0.623 179 A CB -0.942 18.107 19.000 0.082 0.000 0.818 179 A HN 1.056 nan 8.150 nan 0.000 0.443 180 A N -0.212 122.691 122.820 0.138 0.000 1.930 180 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 180 A C 2.080 179.804 177.584 0.233 0.000 1.175 180 A CA 1.381 53.558 52.037 0.233 0.000 0.627 180 A CB -0.542 18.669 19.000 0.351 0.000 0.815 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 I N -0.243 120.419 120.570 0.153 0.000 2.394 181 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 181 I C 2.906 179.084 176.117 0.102 0.000 1.136 181 I CA 0.849 62.232 61.300 0.139 0.000 1.425 181 I CB -0.297 37.736 38.000 0.054 0.000 1.079 181 I HN 0.358 nan 8.210 nan 0.000 0.425 182 A N 0.226 123.072 122.820 0.043 0.000 1.940 182 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 182 A C 1.818 179.220 177.584 -0.302 0.000 1.176 182 A CA 1.612 53.576 52.037 -0.121 0.000 0.631 182 A CB -0.824 17.956 19.000 -0.366 0.000 0.814 182 A HN 0.478 nan 8.150 nan 0.000 0.446 183 Y N -0.577 119.692 120.300 -0.051 0.000 2.461 183 Y HA 0.350 4.899 4.550 -0.001 0.000 0.277 183 Y C 1.766 177.674 175.900 0.013 0.000 1.182 183 Y CA 0.061 58.135 58.100 -0.043 0.000 1.276 183 Y CB -0.213 38.221 38.460 -0.042 0.000 1.087 183 Y HN 0.442 nan 8.280 nan 0.000 0.519 184 G N 0.410 109.297 108.800 0.146 0.000 2.168 184 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.257 184 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.257 184 G C 0.854 175.820 174.900 0.109 0.000 0.997 184 G CA 0.581 45.754 45.100 0.121 0.000 0.708 184 G HN 0.482 nan 8.290 nan 0.000 0.520 185 L N 0.647 121.953 121.223 0.138 0.000 2.622 185 L HA 0.109 4.448 4.340 -0.001 0.000 0.233 185 L C 1.960 178.841 176.870 0.019 0.000 1.156 185 L CA 1.090 55.979 54.840 0.082 0.000 0.866 185 L CB -0.167 41.957 42.059 0.107 0.000 0.980 185 L HN 0.472 nan 8.230 nan 0.000 0.448 186 D N -0.642 119.803 120.400 0.074 0.000 2.342 186 D HA -0.003 4.636 4.640 -0.001 0.000 0.221 186 D C 0.371 176.651 176.300 -0.033 0.000 1.101 186 D CA -0.132 53.864 54.000 -0.007 0.000 0.837 186 D CB 0.177 41.134 40.800 0.261 0.000 0.938 186 D HN 0.200 nan 8.370 nan 0.000 0.508 187 K N 0.588 120.977 120.400 -0.018 0.000 2.185 187 K HA 0.552 4.871 4.320 -0.001 0.000 0.271 187 K C -0.182 176.387 176.600 -0.051 0.000 1.013 187 K CA -0.584 55.692 56.287 -0.018 0.000 0.943 187 K CB 1.690 34.192 32.500 0.003 0.000 0.998 187 K HN 0.039 nan 8.250 nan 0.000 0.468 188 A N 1.444 124.236 122.820 -0.046 0.000 2.301 188 A HA 0.434 4.753 4.320 -0.001 0.000 0.312 188 A C 0.064 177.622 177.584 -0.043 0.000 1.182 188 A CA -0.569 51.433 52.037 -0.058 0.000 0.826 188 A CB 0.769 19.737 19.000 -0.053 0.000 1.134 188 A HN 0.645 nan 8.150 nan 0.000 0.501 189 V N 0.682 120.566 119.914 -0.050 0.000 3.374 189 V HA 0.638 4.757 4.120 -0.001 0.000 0.486 189 V C 0.209 176.279 176.094 -0.039 0.000 1.595 189 V CA 1.142 63.420 62.300 -0.036 0.000 1.863 189 V CB -0.580 31.226 31.823 -0.029 0.000 1.242 189 V HN 2.479 nan 8.190 nan 0.000 0.631 190 G N 1.003 109.776 108.800 -0.045 0.000 2.130 190 G HA2 0.437 4.396 3.960 -0.001 0.000 0.151 190 G HA3 0.437 4.396 3.960 -0.001 0.000 0.151 190 G C 0.341 175.209 174.900 -0.053 0.000 1.173 190 G CA -0.008 45.067 45.100 -0.041 0.000 1.278 190 G HN 1.758 nan 8.290 nan 0.000 0.479 191 A N 0.525 123.310 122.820 -0.058 0.000 2.240 191 A HA 0.691 5.010 4.320 -0.001 0.000 0.292 191 A C 0.732 178.252 177.584 -0.107 0.000 1.121 191 A CA 0.868 52.867 52.037 -0.064 0.000 0.851 191 A CB -0.101 18.874 19.000 -0.042 0.000 1.167 191 A HN 1.407 nan 8.150 nan 0.000 0.503 192 E N 0.130 120.269 120.200 -0.102 0.000 2.404 192 E HA 0.358 4.708 4.350 -0.001 0.000 0.261 192 E C -0.755 175.697 176.600 -0.247 0.000 1.074 192 E CA -0.230 56.087 56.400 -0.138 0.000 0.917 192 E CB 0.492 30.144 29.700 -0.080 0.000 0.965 192 E HN 0.393 nan 8.360 nan 0.000 0.433 193 R N 1.982 122.305 120.500 -0.296 0.000 2.628 193 R HA 0.357 4.696 4.340 -0.001 0.000 0.288 193 R C -0.976 175.229 176.300 -0.159 0.000 0.980 193 R CA -1.015 54.768 56.100 -0.528 0.000 0.891 193 R CB 1.567 31.600 30.300 -0.445 0.000 1.188 193 R HN 0.619 nan 8.270 nan 0.000 0.450 194 N N 1.678 120.480 118.700 0.169 0.000 2.437 194 N HA 0.270 5.009 4.740 -0.001 0.000 0.259 194 N C -0.623 174.997 175.510 0.183 0.000 0.983 194 N CA -0.318 52.862 53.050 0.217 0.000 0.937 194 N CB 2.254 40.896 38.487 0.258 0.000 1.122 194 N HN 0.158 nan 8.380 nan 0.000 0.499 195 V N 2.864 122.836 119.914 0.098 0.000 2.459 195 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 195 V C 0.135 176.269 176.094 0.065 0.000 1.029 195 V CA -0.903 61.439 62.300 0.069 0.000 0.874 195 V CB 2.115 33.981 31.823 0.072 0.000 0.985 195 V HN 0.487 nan 8.190 nan 0.000 0.438 196 L N 5.837 127.075 121.223 0.025 0.000 2.313 196 L HA 0.615 4.954 4.340 -0.001 0.000 0.283 196 L C -0.997 175.899 176.870 0.043 0.000 1.013 196 L CA -0.460 54.406 54.840 0.043 0.000 0.816 196 L CB 1.074 43.153 42.059 0.033 0.000 1.236 196 L HN 0.450 nan 8.230 nan 0.000 0.419 197 I N 5.553 126.166 120.570 0.073 0.000 2.330 197 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 197 I C -0.597 175.599 176.117 0.132 0.000 1.001 197 I CA -0.201 61.151 61.300 0.087 0.000 1.193 197 I CB 0.956 38.989 38.000 0.055 0.000 1.345 197 I HN 0.526 nan 8.210 nan 0.000 0.461 198 F N 6.258 126.227 119.950 0.031 0.000 2.313 198 F HA 0.345 4.871 4.527 -0.001 0.000 0.369 198 F C 0.012 175.895 175.800 0.139 0.000 1.109 198 F CA -0.351 57.712 58.000 0.104 0.000 1.132 198 F CB 0.464 39.537 39.000 0.121 0.000 1.291 198 F HN 0.367 nan 8.300 nan 0.000 0.496 199 D N 6.648 127.018 120.400 -0.051 0.000 2.460 199 D HA 0.228 4.868 4.640 -0.001 0.000 0.232 199 D C -1.581 174.785 176.300 0.109 0.000 1.079 199 D CA -0.301 53.722 54.000 0.039 0.000 0.864 199 D CB 1.235 42.031 40.800 -0.007 0.000 1.048 199 D HN 0.483 nan 8.370 nan 0.000 0.523 200 L N 4.493 125.831 121.223 0.191 0.000 2.324 200 L HA 0.664 5.004 4.340 -0.001 0.000 0.274 200 L C 0.344 177.329 176.870 0.192 0.000 1.012 200 L CA -0.287 54.695 54.840 0.235 0.000 0.859 200 L CB 1.229 43.404 42.059 0.194 0.000 1.224 200 L HN 0.369 nan 8.230 nan 0.000 0.429 201 G N 2.119 111.017 108.800 0.162 0.000 2.695 201 G HA2 0.416 4.376 3.960 -0.001 0.000 0.213 201 G HA3 0.416 4.376 3.960 -0.001 0.000 0.213 201 G C 0.673 175.657 174.900 0.140 0.000 1.406 201 G CA -0.051 45.137 45.100 0.146 0.000 1.049 201 G HN 0.651 nan 8.290 nan 0.000 0.573 202 G N -1.294 107.603 108.800 0.161 0.000 2.494 202 G HA2 0.308 4.268 3.960 -0.001 0.000 0.216 202 G HA3 0.308 4.268 3.960 -0.001 0.000 0.216 202 G C 1.182 176.143 174.900 0.102 0.000 1.140 202 G CA 1.441 46.634 45.100 0.154 0.000 0.801 202 G HN 0.995 nan 8.290 nan 0.000 0.536 203 G N -0.834 108.035 108.800 0.114 0.000 2.692 203 G HA2 0.357 4.316 3.960 -0.001 0.000 0.201 203 G HA3 0.357 4.316 3.960 -0.001 0.000 0.201 203 G C 0.592 175.534 174.900 0.071 0.000 1.063 203 G CA 1.018 46.180 45.100 0.102 0.000 0.790 203 G HN 0.685 nan 8.290 nan 0.000 0.599 204 T N -2.292 112.314 114.554 0.087 0.000 2.907 204 T HA 0.715 5.064 4.350 -0.001 0.000 0.290 204 T C -1.602 173.196 174.700 0.163 0.000 1.066 204 T CA -0.973 61.179 62.100 0.087 0.000 1.012 204 T CB 2.759 71.674 68.868 0.078 0.000 1.184 204 T HN 0.210 nan 8.240 nan 0.000 0.522 205 F N 1.733 121.659 119.950 -0.040 0.000 2.561 205 F HA 0.727 5.253 4.527 -0.001 0.000 0.313 205 F C -0.857 174.891 175.800 -0.087 0.000 1.126 205 F CA -0.561 57.387 58.000 -0.086 0.000 0.918 205 F CB 1.963 40.906 39.000 -0.095 0.000 1.199 205 F HN 1.064 nan 8.300 nan 0.000 0.444 206 S N 4.222 119.481 115.700 -0.735 0.000 2.541 206 S HA 0.857 5.326 4.470 -0.001 0.000 0.271 206 S C -2.071 172.099 174.600 -0.717 0.000 1.133 206 S CA -0.804 56.992 58.200 -0.673 0.000 0.876 206 S CB 1.588 64.687 63.200 -0.168 0.000 1.105 206 S HN 0.582 nan 8.310 nan 0.000 0.470 207 V N 2.046 121.640 119.914 -0.534 0.000 2.444 207 V HA 0.715 4.834 4.120 -0.001 0.000 0.294 207 V C -0.500 175.528 176.094 -0.110 0.000 1.022 207 V CA -0.429 61.703 62.300 -0.281 0.000 0.850 207 V CB 1.655 33.350 31.823 -0.213 0.000 0.992 207 V HN 0.998 nan 8.190 nan 0.000 0.426 208 S N 5.543 121.224 115.700 -0.032 0.000 2.532 208 S HA 0.696 5.165 4.470 -0.001 0.000 0.299 208 S C -0.556 174.074 174.600 0.049 0.000 1.105 208 S CA -0.450 57.757 58.200 0.010 0.000 1.018 208 S CB 1.567 64.771 63.200 0.007 0.000 1.021 208 S HN 0.544 nan 8.310 nan 0.000 0.483 209 I N 3.823 124.431 120.570 0.063 0.000 2.354 209 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 209 I C -0.855 175.314 176.117 0.087 0.000 0.989 209 I CA -0.536 60.814 61.300 0.083 0.000 1.188 209 I CB 1.041 39.096 38.000 0.090 0.000 1.342 209 I HN 0.339 nan 8.210 nan 0.000 0.457 210 L N 5.327 126.612 121.223 0.102 0.000 2.354 210 L HA 0.616 4.956 4.340 -0.001 0.000 0.269 210 L C -0.379 176.542 176.870 0.085 0.000 1.005 210 L CA -0.641 54.273 54.840 0.124 0.000 0.819 210 L CB 2.247 44.433 42.059 0.211 0.000 1.311 210 L HN 0.428 nan 8.230 nan 0.000 0.423 211 T N 2.928 117.516 114.554 0.056 0.000 2.792 211 T HA 0.661 5.010 4.350 -0.001 0.000 0.280 211 T C -0.360 174.285 174.700 -0.093 0.000 0.990 211 T CA -0.250 61.847 62.100 -0.004 0.000 0.960 211 T CB 1.153 70.027 68.868 0.010 0.000 0.939 211 T HN 0.271 nan 8.240 nan 0.000 0.439 212 I N 2.745 123.202 120.570 -0.189 0.000 2.465 212 I HA 0.557 4.726 4.170 -0.001 0.000 0.291 212 I C -0.071 175.891 176.117 -0.259 0.000 1.014 212 I CA -0.657 60.426 61.300 -0.360 0.000 1.093 212 I CB 1.971 39.635 38.000 -0.560 0.000 1.267 212 I HN 0.551 nan 8.210 nan 0.000 0.431 213 E N 5.964 126.024 120.200 -0.233 0.000 2.343 213 E HA 0.167 4.517 4.350 -0.001 0.000 0.288 213 E C -1.349 175.174 176.600 -0.128 0.000 0.907 213 E CA -0.436 55.872 56.400 -0.153 0.000 0.792 213 E CB 1.137 30.776 29.700 -0.102 0.000 1.275 213 E HN 0.688 nan 8.360 nan 0.000 0.402 214 D N 3.231 123.566 120.400 -0.108 0.000 2.870 214 D HA -0.195 4.445 4.640 -0.001 0.000 0.228 214 D C 0.682 176.936 176.300 -0.077 0.000 1.147 214 D CA 1.533 55.489 54.000 -0.074 0.000 0.757 214 D CB -1.395 39.376 40.800 -0.048 0.000 1.091 214 D HN 1.023 nan 8.370 nan 0.000 0.429 215 G N -0.401 108.321 108.800 -0.129 0.000 2.155 215 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 215 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 215 G C 0.332 175.182 174.900 -0.083 0.000 0.983 215 G CA 0.479 45.512 45.100 -0.112 0.000 0.676 215 G HN 0.568 nan 8.290 nan 0.000 0.528 216 I N 0.385 120.872 120.570 -0.137 0.000 2.354 216 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 216 I C -0.021 176.029 176.117 -0.112 0.000 0.989 216 I CA -1.013 60.272 61.300 -0.026 0.000 1.188 216 I CB 0.931 38.926 38.000 -0.009 0.000 1.342 216 I HN -0.076 nan 8.210 nan 0.000 0.457 217 F N 4.380 124.327 119.950 -0.005 0.000 2.399 217 F HA 0.409 4.936 4.527 -0.001 0.000 0.334 217 F C 0.520 176.321 175.800 0.002 0.000 1.097 217 F CA -0.534 57.465 58.000 -0.002 0.000 1.076 217 F CB 1.036 40.035 39.000 -0.002 0.000 1.162 217 F HN 0.399 nan 8.300 nan 0.000 0.495 218 E N 2.360 122.661 120.200 0.169 0.000 2.255 218 E HA 0.351 4.700 4.350 -0.001 0.000 0.256 218 E C -1.610 175.054 176.600 0.107 0.000 0.887 218 E CA -0.539 55.925 56.400 0.106 0.000 0.782 218 E CB 1.662 31.396 29.700 0.057 0.000 1.214 218 E HN 0.415 nan 8.360 nan 0.000 0.417 219 V N 5.761 125.733 119.914 0.096 0.000 2.403 219 V HA -0.018 4.101 4.120 -0.001 0.000 0.265 219 V C 1.251 177.385 176.094 0.067 0.000 1.034 219 V CA 0.275 62.624 62.300 0.081 0.000 1.036 219 V CB 0.687 32.547 31.823 0.062 0.000 1.032 219 V HN 0.657 nan 8.190 nan 0.000 0.478 220 K N 3.135 123.576 120.400 0.068 0.000 2.076 220 K HA 0.048 4.368 4.320 -0.001 0.000 0.204 220 K C 0.751 177.384 176.600 0.055 0.000 1.051 220 K CA 0.998 57.320 56.287 0.060 0.000 0.949 220 K CB 0.196 32.734 32.500 0.064 0.000 0.726 220 K HN 0.916 nan 8.250 nan 0.000 0.443 221 S N -1.971 113.762 115.700 0.055 0.000 2.578 221 S HA 0.515 4.984 4.470 -0.001 0.000 0.272 221 S C -0.978 173.647 174.600 0.041 0.000 1.145 221 S CA -0.782 57.447 58.200 0.047 0.000 0.835 221 S CB 1.547 64.774 63.200 0.046 0.000 1.104 221 S HN 0.112 nan 8.310 nan 0.000 0.458 222 T N -1.434 113.139 114.554 0.032 0.000 2.933 222 T HA 0.938 5.287 4.350 -0.001 0.000 0.305 222 T C -0.367 174.320 174.700 -0.022 0.000 1.092 222 T CA -0.325 61.786 62.100 0.018 0.000 1.008 222 T CB 1.223 70.135 68.868 0.074 0.000 1.102 222 T HN 2.012 nan 8.240 nan 0.000 0.469 223 A N 0.671 123.441 122.820 -0.082 0.000 2.588 223 A HA 1.097 5.416 4.320 -0.001 0.000 0.290 223 A C 0.176 177.607 177.584 -0.254 0.000 1.136 223 A CA -0.276 51.687 52.037 -0.124 0.000 0.681 223 A CB 1.143 20.093 19.000 -0.084 0.000 1.282 223 A HN 2.387 nan 8.150 nan 0.000 0.421 224 G N -0.754 107.904 108.800 -0.238 0.000 2.320 224 G HA2 0.461 4.421 3.960 -0.001 0.000 0.274 224 G HA3 0.461 4.421 3.960 -0.001 0.000 0.274 224 G C -2.235 172.614 174.900 -0.085 0.000 1.324 224 G CA 0.208 45.098 45.100 -0.350 0.000 0.957 224 G HN 1.303 nan 8.290 nan 0.000 0.481 225 D N -0.452 119.951 120.400 0.005 0.000 2.478 225 D HA 0.489 5.128 4.640 -0.001 0.000 0.240 225 D C 1.507 177.823 176.300 0.026 0.000 1.364 225 D CA 0.478 54.521 54.000 0.072 0.000 0.987 225 D CB 1.119 42.033 40.800 0.191 0.000 1.328 225 D HN 0.729 nan 8.370 nan 0.000 0.584 226 T N 0.089 114.589 114.554 -0.090 0.000 3.077 226 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 226 T C 0.811 175.294 174.700 -0.361 0.000 1.146 226 T CA 0.973 62.948 62.100 -0.208 0.000 1.091 226 T CB -0.187 68.498 68.868 -0.306 0.000 0.892 226 T HN 0.432 nan 8.240 nan 0.000 0.533 227 H N -0.199 118.892 119.070 0.035 0.000 2.505 227 H HA 0.514 5.070 4.556 -0.001 0.000 0.260 227 H C -0.806 174.522 175.328 -0.000 0.000 1.168 227 H CA -0.683 55.373 56.048 0.013 0.000 0.945 227 H CB 0.455 30.203 29.762 -0.022 0.000 1.800 227 H HN 0.253 nan 8.280 nan 0.000 0.586 228 L N 0.697 121.969 121.223 0.082 0.000 2.404 228 L HA 0.693 5.032 4.340 -0.001 0.000 0.272 228 L C -0.296 176.555 176.870 -0.032 0.000 0.980 228 L CA -0.239 54.613 54.840 0.020 0.000 0.836 228 L CB 1.649 43.752 42.059 0.074 0.000 1.238 228 L HN 0.248 nan 8.230 nan 0.000 0.408 229 G N 1.879 110.556 108.800 -0.207 0.000 2.645 229 G HA2 0.435 4.394 3.960 -0.001 0.000 0.292 229 G HA3 0.435 4.394 3.960 -0.001 0.000 0.292 229 G C 0.307 174.869 174.900 -0.564 0.000 1.415 229 G CA -0.151 44.820 45.100 -0.214 0.000 0.785 229 G HN 0.785 nan 8.290 nan 0.000 0.483 230 G N -0.492 108.152 108.800 -0.259 0.000 2.475 230 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.220 230 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.220 230 G C 1.182 176.015 174.900 -0.112 0.000 1.125 230 G CA 1.547 46.571 45.100 -0.127 0.000 0.755 230 G HN 0.682 nan 8.290 nan 0.000 0.565 231 E N 0.554 120.712 120.200 -0.069 0.000 2.265 231 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 231 E C 1.697 178.269 176.600 -0.047 0.000 0.996 231 E CA 0.859 57.262 56.400 0.004 0.000 0.832 231 E CB -0.024 29.703 29.700 0.045 0.000 0.756 231 E HN 0.434 nan 8.360 nan 0.000 0.491 232 D N 0.113 120.381 120.400 -0.219 0.000 2.224 232 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 232 D C 1.519 177.784 176.300 -0.057 0.000 0.965 232 D CA 0.748 54.639 54.000 -0.182 0.000 0.852 232 D CB 0.020 40.660 40.800 -0.266 0.000 0.947 232 D HN 0.176 nan 8.370 nan 0.000 0.494 233 F N 1.768 121.787 119.950 0.115 0.000 2.293 233 F HA -0.026 4.501 4.527 -0.001 0.000 0.297 233 F C 2.105 178.018 175.800 0.189 0.000 1.089 233 F CA 0.286 58.363 58.000 0.129 0.000 1.377 233 F CB -0.671 38.511 39.000 0.304 0.000 1.051 233 F HN -0.164 nan 8.300 nan 0.000 0.511 234 D N 0.251 120.845 120.400 0.324 0.000 2.117 234 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 234 D C 1.741 178.158 176.300 0.194 0.000 0.987 234 D CA 1.206 55.364 54.000 0.262 0.000 0.829 234 D CB -0.744 40.169 40.800 0.189 0.000 0.961 234 D HN 0.390 nan 8.370 nan 0.000 0.460 235 N N 0.430 119.208 118.700 0.130 0.000 2.223 235 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 235 N C 1.780 177.340 175.510 0.084 0.000 1.016 235 N CA 0.442 53.546 53.050 0.090 0.000 0.863 235 N CB 0.181 38.695 38.487 0.046 0.000 0.983 235 N HN -0.003 nan 8.380 nan 0.000 0.429 236 R N 0.745 121.294 120.500 0.081 0.000 2.120 236 R HA -0.006 4.333 4.340 -0.001 0.000 0.234 236 R C 1.944 178.268 176.300 0.040 0.000 1.123 236 R CA 0.990 57.107 56.100 0.029 0.000 0.975 236 R CB -0.439 29.841 30.300 -0.033 0.000 0.866 236 R HN 0.439 nan 8.270 nan 0.000 0.446 237 M N -0.319 119.349 119.600 0.113 0.000 2.193 237 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 237 M C 2.286 178.688 176.300 0.170 0.000 1.071 237 M CA 1.051 56.420 55.300 0.116 0.000 1.140 237 M CB -0.251 32.515 32.600 0.277 0.000 1.369 237 M HN -0.168 nan 8.290 nan 0.000 0.423 238 V N 1.476 121.517 119.914 0.212 0.000 2.287 238 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 238 V C 1.732 177.919 176.094 0.155 0.000 1.053 238 V CA 2.270 64.702 62.300 0.219 0.000 1.027 238 V CB -1.060 30.849 31.823 0.142 0.000 0.646 238 V HN 0.546 nan 8.190 nan 0.000 0.447 239 N N -0.794 117.963 118.700 0.095 0.000 2.166 239 N HA -0.244 4.496 4.740 -0.001 0.000 0.186 239 N C 1.904 177.452 175.510 0.064 0.000 1.019 239 N CA 1.346 54.433 53.050 0.061 0.000 0.856 239 N CB -0.272 38.238 38.487 0.038 0.000 0.993 239 N HN 0.644 nan 8.380 nan 0.000 0.426 240 H N 0.198 119.224 119.070 -0.073 0.000 2.353 240 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 240 H C 1.340 176.614 175.328 -0.089 0.000 1.090 240 H CA 1.637 57.587 56.048 -0.163 0.000 1.327 240 H CB -0.131 29.416 29.762 -0.358 0.000 1.383 240 H HN 0.145 nan 8.280 nan 0.000 0.508 241 F N -0.301 119.697 119.950 0.080 0.000 2.416 241 F HA 0.072 4.598 4.527 -0.001 0.000 0.296 241 F C 2.329 178.122 175.800 -0.012 0.000 1.099 241 F CA 0.397 58.452 58.000 0.092 0.000 1.427 241 F CB -0.360 38.821 39.000 0.302 0.000 1.079 241 F HN 0.199 nan 8.300 nan 0.000 0.536 242 I N -0.234 120.410 120.570 0.123 0.000 2.226 242 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 242 I C 2.624 178.763 176.117 0.037 0.000 1.100 242 I CA 1.234 62.539 61.300 0.008 0.000 1.374 242 I CB -0.703 37.285 38.000 -0.020 0.000 1.057 242 I HN 0.082 nan 8.210 nan 0.000 0.413 243 A N 0.416 123.252 122.820 0.026 0.000 1.908 243 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 243 A C 2.303 179.906 177.584 0.031 0.000 1.181 243 A CA 2.110 54.154 52.037 0.012 0.000 0.627 243 A CB -0.658 18.333 19.000 -0.015 0.000 0.818 243 A HN 0.541 nan 8.150 nan 0.000 0.445 244 E N -1.529 118.703 120.200 0.054 0.000 2.072 244 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 244 E C 1.763 178.479 176.600 0.194 0.000 0.985 244 E CA 1.217 57.698 56.400 0.136 0.000 0.801 244 E CB -0.286 29.579 29.700 0.275 0.000 0.750 244 E HN 0.562 nan 8.360 nan 0.000 0.452 245 F N 1.649 121.610 119.950 0.017 0.000 2.234 245 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 245 F C 2.178 177.979 175.800 0.002 0.000 1.087 245 F CA 1.413 59.384 58.000 -0.048 0.000 1.340 245 F CB 0.023 38.762 39.000 -0.435 0.000 1.031 245 F HN -0.100 nan 8.300 nan 0.000 0.500 246 K N 0.090 120.596 120.400 0.177 0.000 2.057 246 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 246 K C 2.317 178.923 176.600 0.010 0.000 1.050 246 K CA 1.103 57.451 56.287 0.101 0.000 0.935 246 K CB -0.046 32.491 32.500 0.062 0.000 0.715 246 K HN 0.211 nan 8.250 nan 0.000 0.439 247 R N -0.195 120.297 120.500 -0.013 0.000 2.066 247 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 247 R C 2.339 178.566 176.300 -0.121 0.000 1.131 247 R CA 1.312 57.384 56.100 -0.046 0.000 0.955 247 R CB -0.269 30.014 30.300 -0.028 0.000 0.851 247 R HN 0.197 nan 8.270 nan 0.000 0.432 248 A N 0.459 123.139 122.820 -0.233 0.000 1.968 248 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 248 A C 1.184 178.390 177.584 -0.630 0.000 1.169 248 A CA 1.064 52.824 52.037 -0.461 0.000 0.638 248 A CB -0.140 18.482 19.000 -0.630 0.000 0.812 248 A HN 0.320 nan 8.150 nan 0.000 0.446 249 H N -1.926 116.999 119.070 -0.242 0.000 2.784 249 H HA 0.454 5.009 4.556 -0.001 0.000 0.273 249 H C 1.036 176.321 175.328 -0.072 0.000 1.112 249 H CA 0.173 56.090 56.048 -0.218 0.000 1.162 249 H CB -0.027 29.451 29.762 -0.474 0.000 1.586 249 H HN 0.578 nan 8.280 nan 0.000 0.548 250 A N 1.553 124.390 122.820 0.027 0.000 2.748 250 A HA -0.278 4.042 4.320 -0.001 0.000 0.297 250 A C 0.058 177.704 177.584 0.103 0.000 1.508 250 A CA 1.188 53.257 52.037 0.053 0.000 0.799 250 A CB -2.017 17.008 19.000 0.041 0.000 1.011 250 A HN 0.442 nan 8.150 nan 0.000 0.500 251 K N -0.366 120.127 120.400 0.155 0.000 2.507 251 K HA 0.424 4.743 4.320 -0.001 0.000 0.251 251 K C -1.265 175.394 176.600 0.098 0.000 0.943 251 K CA -0.722 55.674 56.287 0.183 0.000 0.794 251 K CB 1.685 34.397 32.500 0.354 0.000 1.188 251 K HN 0.345 nan 8.250 nan 0.000 0.428 252 D N 3.233 123.602 120.400 -0.053 0.000 2.317 252 D HA 0.159 4.798 4.640 -0.001 0.000 0.234 252 D C 0.769 176.808 176.300 -0.435 0.000 1.112 252 D CA -0.604 53.305 54.000 -0.153 0.000 0.840 252 D CB 0.763 41.518 40.800 -0.075 0.000 1.078 252 D HN 0.590 nan 8.370 nan 0.000 0.486 253 I N 0.635 120.874 120.570 -0.551 0.000 3.793 253 I HA 0.098 4.267 4.170 -0.001 0.000 0.315 253 I C 1.135 177.049 176.117 -0.337 0.000 1.275 253 I CA -0.280 60.566 61.300 -0.756 0.000 1.214 253 I CB 0.194 37.704 38.000 -0.817 0.000 1.018 253 I HN 0.097 nan 8.210 nan 0.000 0.439 254 S N 1.886 117.459 115.700 -0.211 0.000 2.392 254 S HA -0.167 4.302 4.470 -0.001 0.000 0.232 254 S C 1.645 176.212 174.600 -0.055 0.000 1.041 254 S CA 1.796 59.934 58.200 -0.103 0.000 1.026 254 S CB -0.287 62.873 63.200 -0.066 0.000 0.845 254 S HN 0.590 nan 8.310 nan 0.000 0.465 255 E N 1.037 121.212 120.200 -0.041 0.000 2.489 255 E HA 0.101 4.451 4.350 -0.001 0.000 0.193 255 E C 0.307 176.931 176.600 0.040 0.000 1.057 255 E CA -0.044 56.361 56.400 0.008 0.000 0.866 255 E CB -0.295 29.419 29.700 0.023 0.000 0.916 255 E HN 0.308 nan 8.360 nan 0.000 0.500 256 N N 1.954 120.680 118.700 0.042 0.000 2.767 256 N HA 0.029 4.768 4.740 -0.001 0.000 0.238 256 N C 0.694 176.233 175.510 0.049 0.000 1.083 256 N CA -0.001 53.104 53.050 0.092 0.000 0.964 256 N CB 0.402 39.016 38.487 0.211 0.000 1.252 256 N HN -0.061 nan 8.380 nan 0.000 0.512 257 K N 1.590 122.019 120.400 0.049 0.000 2.107 257 K HA -0.253 4.066 4.320 -0.001 0.000 0.211 257 K C 1.738 178.365 176.600 0.046 0.000 1.049 257 K CA 1.469 57.785 56.287 0.048 0.000 0.927 257 K CB 0.147 32.684 32.500 0.061 0.000 0.714 257 K HN 0.445 nan 8.250 nan 0.000 0.452 258 R N 0.681 121.210 120.500 0.048 0.000 2.066 258 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 258 R C 2.306 178.622 176.300 0.028 0.000 1.131 258 R CA 1.391 57.516 56.100 0.041 0.000 0.955 258 R CB -0.269 30.055 30.300 0.041 0.000 0.851 258 R HN 0.213 nan 8.270 nan 0.000 0.432 259 A N 0.257 123.092 122.820 0.026 0.000 1.940 259 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 259 A C 2.255 179.817 177.584 -0.037 0.000 1.176 259 A CA 1.712 53.744 52.037 -0.008 0.000 0.631 259 A CB -0.568 18.430 19.000 -0.003 0.000 0.814 259 A HN 0.250 nan 8.150 nan 0.000 0.446 260 V N -0.298 119.600 119.914 -0.026 0.000 2.358 260 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 260 V C 2.661 178.764 176.094 0.015 0.000 1.047 260 V CA 2.298 64.588 62.300 -0.017 0.000 1.035 260 V CB -0.731 31.088 31.823 -0.006 0.000 0.658 260 V HN 0.609 nan 8.190 nan 0.000 0.452 261 R N 0.453 120.967 120.500 0.025 0.000 2.092 261 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 261 R C 2.344 178.659 176.300 0.026 0.000 1.119 261 R CA 1.466 57.585 56.100 0.031 0.000 0.970 261 R CB -0.392 29.931 30.300 0.038 0.000 0.864 261 R HN 0.443 nan 8.270 nan 0.000 0.440 262 R N -0.397 120.115 120.500 0.020 0.000 2.092 262 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 262 R C 2.033 178.350 176.300 0.030 0.000 1.119 262 R CA 1.257 57.369 56.100 0.020 0.000 0.970 262 R CB -0.507 29.803 30.300 0.017 0.000 0.864 262 R HN 0.166 nan 8.270 nan 0.000 0.440 263 L N 0.810 122.051 121.223 0.029 0.000 2.093 263 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 263 L C 2.199 179.129 176.870 0.101 0.000 1.085 263 L CA 1.666 56.543 54.840 0.061 0.000 0.755 263 L CB -0.577 41.504 42.059 0.037 0.000 0.904 263 L HN 0.093 nan 8.230 nan 0.000 0.435 264 A N -1.418 121.452 122.820 0.083 0.000 1.902 264 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 264 A C 2.260 179.896 177.584 0.085 0.000 1.181 264 A CA 2.302 54.396 52.037 0.096 0.000 0.623 264 A CB -1.208 17.833 19.000 0.069 0.000 0.818 264 A HN 0.495 nan 8.150 nan 0.000 0.443 265 T N 0.222 114.808 114.554 0.053 0.000 2.746 265 T HA -0.010 4.339 4.350 -0.001 0.000 0.267 265 T C 2.184 176.910 174.700 0.043 0.000 1.039 265 T CA 1.526 63.647 62.100 0.036 0.000 1.142 265 T CB -0.397 68.477 68.868 0.010 0.000 0.866 265 T HN 0.598 nan 8.240 nan 0.000 0.444 266 A N 0.384 123.234 122.820 0.049 0.000 1.930 266 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 266 A C 2.661 180.288 177.584 0.071 0.000 1.175 266 A CA 1.283 53.342 52.037 0.037 0.000 0.627 266 A CB -1.183 17.832 19.000 0.026 0.000 0.815 266 A HN 0.626 nan 8.150 nan 0.000 0.443 267 C N -0.882 118.500 119.300 0.136 0.000 2.446 267 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 267 C C 2.678 177.751 174.990 0.139 0.000 1.275 267 C CA 1.078 60.218 59.018 0.205 0.000 1.727 267 C CB -0.803 27.109 27.740 0.287 0.000 2.010 267 C HN 0.691 nan 8.230 nan 0.000 0.486 268 E N 1.451 121.720 120.200 0.115 0.000 2.077 268 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 268 E C 2.284 178.911 176.600 0.045 0.000 0.989 268 E CA 1.378 57.836 56.400 0.096 0.000 0.800 268 E CB -0.349 29.406 29.700 0.092 0.000 0.746 268 E HN 0.652 nan 8.360 nan 0.000 0.452 269 R N 0.028 120.545 120.500 0.029 0.000 2.073 269 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 269 R C 2.306 178.592 176.300 -0.023 0.000 1.120 269 R CA 1.444 57.542 56.100 -0.003 0.000 0.967 269 R CB -0.347 29.948 30.300 -0.007 0.000 0.862 269 R HN 0.134 nan 8.270 nan 0.000 0.436 270 A N 1.324 124.139 122.820 -0.009 0.000 1.902 270 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 270 A C 2.092 179.607 177.584 -0.114 0.000 1.181 270 A CA 1.615 53.635 52.037 -0.029 0.000 0.623 270 A CB -0.559 18.466 19.000 0.042 0.000 0.818 270 A HN 0.432 nan 8.150 nan 0.000 0.443 271 K N -0.233 120.080 120.400 -0.146 0.000 2.032 271 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 271 K C 2.251 178.695 176.600 -0.260 0.000 1.048 271 K CA 1.570 57.641 56.287 -0.360 0.000 0.927 271 K CB -0.222 32.175 32.500 -0.173 0.000 0.712 271 K HN 0.462 nan 8.250 nan 0.000 0.441 272 R N -0.228 120.202 120.500 -0.117 0.000 2.081 272 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 272 R C 2.361 178.607 176.300 -0.091 0.000 1.131 272 R CA 1.853 57.904 56.100 -0.082 0.000 0.960 272 R CB -0.523 29.744 30.300 -0.054 0.000 0.856 272 R HN 0.271 nan 8.270 nan 0.000 0.436 273 T N 1.818 116.317 114.554 -0.092 0.000 2.746 273 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 273 T C 1.778 176.425 174.700 -0.089 0.000 1.039 273 T CA 0.939 62.993 62.100 -0.076 0.000 1.142 273 T CB -0.105 68.726 68.868 -0.062 0.000 0.866 273 T HN 0.155 nan 8.240 nan 0.000 0.444 274 L N 1.028 122.164 121.223 -0.146 0.000 2.549 274 L HA -0.018 4.321 4.340 -0.001 0.000 0.230 274 L C 2.393 179.202 176.870 -0.102 0.000 1.162 274 L CA 0.539 55.291 54.840 -0.148 0.000 0.834 274 L CB -0.410 41.472 42.059 -0.296 0.000 0.947 274 L HN 0.212 nan 8.230 nan 0.000 0.452 275 S N -1.508 114.135 115.700 -0.096 0.000 2.496 275 S HA -0.015 4.455 4.470 -0.001 0.000 0.224 275 S C 1.962 176.540 174.600 -0.036 0.000 0.996 275 S CA 0.672 58.840 58.200 -0.053 0.000 0.927 275 S CB 0.288 63.460 63.200 -0.047 0.000 0.774 275 S HN 0.347 nan 8.310 nan 0.000 0.524 276 S N 0.249 115.925 115.700 -0.039 0.000 2.539 276 S HA 0.323 4.793 4.470 -0.001 0.000 0.226 276 S C 0.506 175.093 174.600 -0.022 0.000 1.054 276 S CA -0.311 57.872 58.200 -0.027 0.000 0.910 276 S CB 0.606 63.789 63.200 -0.028 0.000 0.818 276 S HN 0.258 nan 8.310 nan 0.000 0.490 277 S N 0.774 116.459 115.700 -0.025 0.000 2.634 277 S HA 0.366 4.836 4.470 -0.001 0.000 0.296 277 S C 0.833 175.427 174.600 -0.010 0.000 1.104 277 S CA -0.591 57.599 58.200 -0.016 0.000 0.920 277 S CB 1.699 64.888 63.200 -0.019 0.000 1.111 277 S HN 0.398 nan 8.310 nan 0.000 0.493 278 T N -1.280 113.275 114.554 0.001 0.000 3.129 278 T HA 0.128 4.477 4.350 -0.001 0.000 0.251 278 T C 0.276 174.989 174.700 0.022 0.000 1.117 278 T CA 0.063 62.172 62.100 0.015 0.000 1.034 278 T CB -0.259 68.619 68.868 0.017 0.000 0.968 278 T HN 0.627 nan 8.240 nan 0.000 0.526 279 Q N 0.338 120.145 119.800 0.012 0.000 2.462 279 Q HA 0.754 5.093 4.340 -0.001 0.000 0.285 279 Q C -2.014 173.989 176.000 0.005 0.000 1.035 279 Q CA -1.310 54.505 55.803 0.020 0.000 0.799 279 Q CB 1.840 30.591 28.738 0.023 0.000 1.452 279 Q HN 0.210 nan 8.270 nan 0.000 0.404 280 A N 0.798 123.627 122.820 0.016 0.000 2.520 280 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 280 A C -1.121 176.461 177.584 -0.004 0.000 1.051 280 A CA -0.587 51.448 52.037 -0.003 0.000 0.690 280 A CB 2.047 21.039 19.000 -0.013 0.000 1.281 280 A HN 0.590 nan 8.150 nan 0.000 0.402 281 S N 1.636 117.311 115.700 -0.041 0.000 2.462 281 S HA 0.611 5.080 4.470 -0.001 0.000 0.294 281 S C -0.352 174.169 174.600 -0.132 0.000 1.144 281 S CA -0.431 57.720 58.200 -0.082 0.000 1.088 281 S CB 0.614 63.761 63.200 -0.089 0.000 1.009 281 S HN 0.497 nan 8.310 nan 0.000 0.484 282 I N 3.237 123.683 120.570 -0.208 0.000 2.362 282 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 282 I C -0.028 175.878 176.117 -0.353 0.000 0.994 282 I CA -0.330 60.809 61.300 -0.269 0.000 1.158 282 I CB 1.311 39.062 38.000 -0.414 0.000 1.315 282 I HN 0.696 nan 8.210 nan 0.000 0.451 283 E N 7.395 127.385 120.200 -0.349 0.000 2.409 283 E HA 0.486 4.835 4.350 -0.001 0.000 0.259 283 E C -1.023 175.381 176.600 -0.326 0.000 0.932 283 E CA -0.281 55.757 56.400 -0.603 0.000 0.809 283 E CB 2.274 31.443 29.700 -0.884 0.000 1.341 283 E HN 0.431 nan 8.360 nan 0.000 0.405 284 I N 1.958 122.477 120.570 -0.084 0.000 2.404 284 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 284 I C -0.385 175.867 176.117 0.225 0.000 0.992 284 I CA -0.979 60.367 61.300 0.078 0.000 1.149 284 I CB 1.523 39.612 38.000 0.148 0.000 1.315 284 I HN 0.273 nan 8.210 nan 0.000 0.446 285 D N 3.949 124.456 120.400 0.177 0.000 2.210 285 D HA 0.132 4.771 4.640 -0.001 0.000 0.249 285 D C 0.411 176.797 176.300 0.144 0.000 1.078 285 D CA 0.233 54.362 54.000 0.214 0.000 0.875 285 D CB 1.569 42.466 40.800 0.161 0.000 1.175 285 D HN 0.580 nan 8.370 nan 0.000 0.440 286 S N 1.491 117.274 115.700 0.138 0.000 3.608 286 S HA -0.211 4.258 4.470 -0.001 0.000 0.382 286 S C 0.876 175.525 174.600 0.081 0.000 0.945 286 S CA 0.009 58.263 58.200 0.090 0.000 1.256 286 S CB -0.986 62.245 63.200 0.052 0.000 0.913 286 S HN 0.471 nan 8.310 nan 0.000 0.518 287 L N 1.781 123.072 121.223 0.115 0.000 2.044 287 L HA 0.375 4.715 4.340 -0.001 0.000 0.205 287 L C 0.444 177.332 176.870 0.030 0.000 1.075 287 L CA 1.964 56.828 54.840 0.040 0.000 0.747 287 L CB -0.030 42.019 42.059 -0.017 0.000 0.903 287 L HN 0.767 nan 8.230 nan 0.000 0.435 288 Y N -0.036 120.189 120.300 -0.124 0.000 2.401 288 Y HA 0.302 4.852 4.550 -0.001 0.000 0.330 288 Y C -0.013 175.891 175.900 0.006 0.000 1.071 288 Y CA -1.409 56.622 58.100 -0.116 0.000 1.049 288 Y CB 0.914 39.203 38.460 -0.285 0.000 1.239 288 Y HN 0.323 nan 8.280 nan 0.000 0.437 289 E N 3.927 123.879 120.200 -0.413 0.000 2.328 289 E HA -0.291 4.058 4.350 -0.001 0.000 0.233 289 E C 1.079 177.629 176.600 -0.084 0.000 1.219 289 E CA 1.083 57.316 56.400 -0.277 0.000 0.717 289 E CB -1.269 28.257 29.700 -0.289 0.000 1.210 289 E HN 1.254 nan 8.360 nan 0.000 0.381 290 G N -0.413 108.361 108.800 -0.043 0.000 2.184 290 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 290 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 290 G C 0.346 175.263 174.900 0.029 0.000 0.975 290 G CA 0.361 45.459 45.100 -0.003 0.000 0.642 290 G HN 0.426 nan 8.290 nan 0.000 0.536 291 I N 2.030 122.640 120.570 0.068 0.000 2.352 291 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 291 I C -0.242 175.986 176.117 0.185 0.000 1.036 291 I CA -0.700 60.640 61.300 0.067 0.000 1.336 291 I CB 0.701 38.715 38.000 0.024 0.000 1.407 291 I HN -0.033 nan 8.210 nan 0.000 0.497 292 D N 5.862 126.352 120.400 0.149 0.000 2.304 292 D HA 0.194 4.833 4.640 -0.001 0.000 0.247 292 D C -0.718 175.870 176.300 0.479 0.000 1.089 292 D CA 0.044 54.211 54.000 0.279 0.000 0.910 292 D CB 1.624 42.516 40.800 0.152 0.000 1.199 292 D HN 0.199 nan 8.370 nan 0.000 0.426 293 F N 2.875 123.073 119.950 0.412 0.000 2.347 293 F HA 0.252 4.778 4.527 -0.001 0.000 0.366 293 F C -1.434 174.622 175.800 0.426 0.000 1.107 293 F CA -0.912 57.336 58.000 0.412 0.000 1.058 293 F CB 0.266 39.478 39.000 0.354 0.000 1.236 293 F HN 0.101 nan 8.300 nan 0.000 0.456 294 Y N 4.228 124.408 120.300 -0.200 0.000 2.388 294 Y HA 0.548 5.098 4.550 -0.001 0.000 0.328 294 Y C 0.473 176.124 175.900 -0.416 0.000 0.963 294 Y CA -0.757 57.188 58.100 -0.259 0.000 1.240 294 Y CB 1.540 39.941 38.460 -0.097 0.000 1.118 294 Y HN 0.620 nan 8.280 nan 0.000 0.484 295 T N 0.995 115.294 114.554 -0.425 0.000 2.612 295 T HA 0.815 5.165 4.350 -0.001 0.000 0.296 295 T C -1.056 173.510 174.700 -0.223 0.000 1.148 295 T CA -0.188 61.692 62.100 -0.366 0.000 1.077 295 T CB 1.082 69.572 68.868 -0.629 0.000 1.591 295 T HN 0.556 nan 8.240 nan 0.000 0.479 296 S N -0.009 115.649 115.700 -0.071 0.000 2.643 296 S HA 0.811 5.280 4.470 -0.001 0.000 0.270 296 S C -1.630 173.108 174.600 0.231 0.000 1.166 296 S CA -0.785 57.438 58.200 0.039 0.000 0.815 296 S CB 1.335 64.550 63.200 0.025 0.000 1.139 296 S HN 1.041 nan 8.310 nan 0.000 0.472 297 I N 1.342 122.049 120.570 0.228 0.000 2.775 297 I HA 0.592 4.761 4.170 -0.001 0.000 0.295 297 I C -0.741 175.466 176.117 0.149 0.000 1.287 297 I CA -0.405 61.054 61.300 0.265 0.000 1.029 297 I CB 2.299 40.543 38.000 0.407 0.000 1.282 297 I HN 1.110 nan 8.210 nan 0.000 0.426 298 T N 2.559 117.187 114.554 0.123 0.000 2.934 298 T HA 0.372 4.721 4.350 -0.001 0.000 0.283 298 T C 0.989 175.759 174.700 0.118 0.000 1.005 298 T CA -0.557 61.598 62.100 0.091 0.000 1.041 298 T CB 1.843 70.753 68.868 0.070 0.000 1.042 298 T HN 0.829 nan 8.240 nan 0.000 0.505 299 R N 0.737 121.299 120.500 0.104 0.000 2.091 299 R HA -0.092 4.247 4.340 -0.001 0.000 0.238 299 R C 2.443 178.849 176.300 0.177 0.000 1.136 299 R CA 1.627 57.822 56.100 0.159 0.000 0.959 299 R CB -1.052 29.308 30.300 0.101 0.000 0.856 299 R HN 0.828 nan 8.270 nan 0.000 0.437 300 A N 1.364 124.242 122.820 0.097 0.000 1.883 300 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 300 A C 2.171 179.772 177.584 0.028 0.000 1.186 300 A CA 1.836 53.907 52.037 0.057 0.000 0.624 300 A CB -0.618 18.403 19.000 0.034 0.000 0.822 300 A HN 0.376 nan 8.150 nan 0.000 0.444 301 R N -0.666 119.850 120.500 0.027 0.000 2.075 301 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 301 R C 1.750 178.005 176.300 -0.076 0.000 1.126 301 R CA 1.980 58.049 56.100 -0.051 0.000 0.963 301 R CB -1.346 28.920 30.300 -0.057 0.000 0.858 301 R HN 0.467 nan 8.270 nan 0.000 0.435 302 F N 1.852 121.742 119.950 -0.099 0.000 2.095 302 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 302 F C 1.615 177.360 175.800 -0.091 0.000 1.104 302 F CA 2.237 60.187 58.000 -0.083 0.000 1.232 302 F CB -0.318 38.688 39.000 0.009 0.000 0.987 302 F HN 0.208 nan 8.300 nan 0.000 0.475 303 E N -0.165 119.934 120.200 -0.169 0.000 2.110 303 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 303 E C 2.157 178.555 176.600 -0.335 0.000 0.988 303 E CA 1.317 57.590 56.400 -0.212 0.000 0.804 303 E CB -0.424 29.308 29.700 0.054 0.000 0.745 303 E HN 0.653 nan 8.360 nan 0.000 0.458 304 E N 1.271 121.330 120.200 -0.235 0.000 2.072 304 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 304 E C 2.103 178.521 176.600 -0.304 0.000 0.985 304 E CA 0.647 56.914 56.400 -0.222 0.000 0.801 304 E CB -0.027 29.583 29.700 -0.150 0.000 0.750 304 E HN 0.217 nan 8.360 nan 0.000 0.452 305 L N 0.395 121.403 121.223 -0.360 0.000 2.265 305 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 305 L C 1.070 177.679 176.870 -0.436 0.000 1.117 305 L CA 1.128 55.755 54.840 -0.354 0.000 0.782 305 L CB -0.220 41.629 42.059 -0.349 0.000 0.914 305 L HN 0.168 nan 8.230 nan 0.000 0.441 306 N N -1.412 116.861 118.700 -0.712 0.000 2.170 306 N HA 0.196 4.935 4.740 -0.001 0.000 0.222 306 N C 1.553 176.439 175.510 -1.039 0.000 1.218 306 N CA 0.455 52.906 53.050 -0.999 0.000 0.889 306 N CB 0.521 37.941 38.487 -1.778 0.000 1.083 306 N HN 0.095 nan 8.380 nan 0.000 0.520 307 A N 1.786 124.238 122.820 -0.613 0.000 1.903 307 A HA -0.301 4.019 4.320 -0.001 0.000 0.219 307 A C 1.878 179.339 177.584 -0.205 0.000 1.191 307 A CA 2.255 54.094 52.037 -0.329 0.000 0.638 307 A CB -0.525 18.362 19.000 -0.188 0.000 0.823 307 A HN 0.505 nan 8.150 nan 0.000 0.451 308 D N 0.170 120.458 120.400 -0.188 0.000 2.117 308 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 308 D C 1.950 178.216 176.300 -0.058 0.000 0.982 308 D CA 1.378 55.322 54.000 -0.094 0.000 0.828 308 D CB -0.767 39.986 40.800 -0.079 0.000 0.967 308 D HN 0.508 nan 8.370 nan 0.000 0.464 309 L N -0.699 120.462 121.223 -0.102 0.000 2.056 309 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 309 L C 2.730 179.691 176.870 0.152 0.000 1.078 309 L CA 0.829 55.692 54.840 0.038 0.000 0.749 309 L CB -0.485 41.656 42.059 0.137 0.000 0.901 309 L HN -0.109 nan 8.230 nan 0.000 0.433 310 F N 0.401 120.288 119.950 -0.106 0.000 2.075 310 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 310 F C 2.825 178.582 175.800 -0.073 0.000 1.113 310 F CA 1.306 59.217 58.000 -0.148 0.000 1.218 310 F CB -1.098 37.765 39.000 -0.228 0.000 0.984 310 F HN 0.009 nan 8.300 nan 0.000 0.472 311 R N 0.381 120.971 120.500 0.150 0.000 2.127 311 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 311 R C 2.357 178.700 176.300 0.072 0.000 1.134 311 R CA 1.362 57.514 56.100 0.087 0.000 0.975 311 R CB -0.816 29.515 30.300 0.052 0.000 0.865 311 R HN 0.346 nan 8.270 nan 0.000 0.447 312 G N -0.557 108.281 108.800 0.064 0.000 2.509 312 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 312 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 312 G C 1.327 176.267 174.900 0.067 0.000 1.124 312 G CA 1.054 46.190 45.100 0.059 0.000 0.776 312 G HN 0.554 nan 8.290 nan 0.000 0.547 313 T N -0.671 113.902 114.554 0.032 0.000 3.007 313 T HA 0.067 4.417 4.350 -0.001 0.000 0.270 313 T C 2.227 177.064 174.700 0.228 0.000 1.107 313 T CA 0.542 62.628 62.100 -0.023 0.000 1.118 313 T CB -0.176 68.605 68.868 -0.144 0.000 0.889 313 T HN 0.234 nan 8.240 nan 0.000 0.506 314 L N 0.496 121.787 121.223 0.113 0.000 2.313 314 L HA 0.051 4.391 4.340 -0.001 0.000 0.214 314 L C 2.444 179.291 176.870 -0.040 0.000 1.119 314 L CA 0.727 55.550 54.840 -0.029 0.000 0.809 314 L CB -0.437 41.573 42.059 -0.082 0.000 0.933 314 L HN 0.172 nan 8.230 nan 0.000 0.449 315 D N 0.597 121.033 120.400 0.059 0.000 2.084 315 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 315 D C -0.378 175.962 176.300 0.065 0.000 0.990 315 D CA 1.380 55.416 54.000 0.060 0.000 0.826 315 D CB -1.338 39.507 40.800 0.074 0.000 0.971 315 D HN 0.225 nan 8.370 nan 0.000 0.453 316 P HA -0.082 nan 4.420 nan 0.000 0.219 316 P C 1.686 179.010 177.300 0.040 0.000 1.146 316 P CA 0.595 63.740 63.100 0.076 0.000 0.808 316 P CB 0.176 31.938 31.700 0.102 0.000 0.779 317 V N 0.002 119.950 119.914 0.057 0.000 2.358 317 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 317 V C 2.227 178.305 176.094 -0.026 0.000 1.047 317 V CA 1.792 64.099 62.300 0.010 0.000 1.035 317 V CB -1.055 30.682 31.823 -0.144 0.000 0.658 317 V HN 0.191 nan 8.190 nan 0.000 0.452 318 E N -0.006 120.160 120.200 -0.058 0.000 2.072 318 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 318 E C 2.277 178.919 176.600 0.070 0.000 0.985 318 E CA 1.194 57.633 56.400 0.066 0.000 0.801 318 E CB -0.130 29.633 29.700 0.105 0.000 0.750 318 E HN 0.498 nan 8.360 nan 0.000 0.452 319 K N 0.793 121.221 120.400 0.047 0.000 2.057 319 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 319 K C 2.160 178.786 176.600 0.042 0.000 1.049 319 K CA 1.093 57.404 56.287 0.041 0.000 0.931 319 K CB -0.085 32.431 32.500 0.028 0.000 0.714 319 K HN 0.062 nan 8.250 nan 0.000 0.440 320 A N 1.313 124.158 122.820 0.041 0.000 1.908 320 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 320 A C 2.113 179.741 177.584 0.075 0.000 1.181 320 A CA 1.374 53.440 52.037 0.048 0.000 0.627 320 A CB -0.650 18.377 19.000 0.045 0.000 0.818 320 A HN 0.313 nan 8.150 nan 0.000 0.445 321 L N -1.187 120.096 121.223 0.101 0.000 2.046 321 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 321 L C 2.799 179.721 176.870 0.085 0.000 1.077 321 L CA 1.834 56.745 54.840 0.118 0.000 0.747 321 L CB -0.443 41.708 42.059 0.154 0.000 0.896 321 L HN 0.484 nan 8.230 nan 0.000 0.432 322 R N 0.256 120.800 120.500 0.073 0.000 2.073 322 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 322 R C 1.833 178.162 176.300 0.048 0.000 1.134 322 R CA 2.032 58.165 56.100 0.056 0.000 0.952 322 R CB -0.174 30.156 30.300 0.050 0.000 0.850 322 R HN 0.307 nan 8.270 nan 0.000 0.433 323 D N 0.032 120.459 120.400 0.046 0.000 2.219 323 D HA -0.095 4.544 4.640 -0.001 0.000 0.205 323 D C 1.345 177.671 176.300 0.044 0.000 0.970 323 D CA 1.310 55.333 54.000 0.040 0.000 0.851 323 D CB -0.005 40.816 40.800 0.034 0.000 0.943 323 D HN 0.429 nan 8.370 nan 0.000 0.488 324 A N 0.341 123.194 122.820 0.054 0.000 2.218 324 A HA 0.004 4.323 4.320 -0.001 0.000 0.209 324 A C 0.616 178.232 177.584 0.055 0.000 1.168 324 A CA 0.033 52.105 52.037 0.058 0.000 0.804 324 A CB -0.224 18.818 19.000 0.071 0.000 0.834 324 A HN 0.142 nan 8.150 nan 0.000 0.482 325 K N -1.077 119.354 120.400 0.051 0.000 3.239 325 K HA -0.149 4.170 4.320 -0.001 0.000 0.270 325 K C -1.034 175.596 176.600 0.050 0.000 1.049 325 K CA 0.677 56.991 56.287 0.045 0.000 0.769 325 K CB -2.042 30.481 32.500 0.038 0.000 1.305 325 K HN 0.518 nan 8.250 nan 0.000 0.469 326 L N -0.354 120.906 121.223 0.062 0.000 2.371 326 L HA 0.461 4.800 4.340 -0.001 0.000 0.262 326 L C 0.002 176.915 176.870 0.071 0.000 1.006 326 L CA -1.084 53.796 54.840 0.068 0.000 0.818 326 L CB 1.891 44.003 42.059 0.088 0.000 1.354 326 L HN 0.095 nan 8.230 nan 0.000 0.415 327 D N 0.825 121.260 120.400 0.058 0.000 2.268 327 D HA 0.210 4.849 4.640 -0.001 0.000 0.249 327 D C 0.512 176.856 176.300 0.075 0.000 1.008 327 D CA -0.438 53.588 54.000 0.044 0.000 0.939 327 D CB 2.040 42.847 40.800 0.012 0.000 1.170 327 D HN 0.475 nan 8.370 nan 0.000 0.468 328 K N 0.311 120.739 120.400 0.047 0.000 2.077 328 K HA -0.219 4.100 4.320 -0.001 0.000 0.213 328 K C 1.978 178.689 176.600 0.184 0.000 1.051 328 K CA 2.120 58.470 56.287 0.105 0.000 0.929 328 K CB -0.304 32.085 32.500 -0.185 0.000 0.715 328 K HN 0.476 nan 8.250 nan 0.000 0.451 329 S N 1.162 116.895 115.700 0.056 0.000 2.440 329 S HA -0.206 4.264 4.470 -0.001 0.000 0.238 329 S C 1.776 176.355 174.600 -0.033 0.000 1.010 329 S CA 1.124 59.335 58.200 0.019 0.000 0.972 329 S CB -0.261 62.930 63.200 -0.016 0.000 0.774 329 S HN 0.350 nan 8.310 nan 0.000 0.501 330 Q N 0.077 119.866 119.800 -0.017 0.000 2.444 330 Q HA 0.244 4.583 4.340 -0.001 0.000 0.206 330 Q C -0.287 175.618 176.000 -0.158 0.000 0.948 330 Q CA 0.069 55.818 55.803 -0.089 0.000 0.946 330 Q CB 0.030 28.767 28.738 -0.002 0.000 1.027 330 Q HN 0.491 nan 8.270 nan 0.000 0.513 331 I N 1.313 121.859 120.570 -0.041 0.000 2.379 331 I HA -0.000 4.169 4.170 -0.001 0.000 0.290 331 I C 0.755 176.784 176.117 -0.146 0.000 1.063 331 I CA 0.308 61.599 61.300 -0.016 0.000 1.351 331 I CB 0.637 38.687 38.000 0.084 0.000 1.410 331 I HN 0.147 nan 8.210 nan 0.000 0.505 332 H N 3.530 122.593 119.070 -0.012 0.000 2.372 332 H HA 0.056 4.611 4.556 -0.001 0.000 0.301 332 H C -0.244 175.042 175.328 -0.071 0.000 1.065 332 H CA 0.943 56.972 56.048 -0.032 0.000 1.364 332 H CB 0.228 29.974 29.762 -0.027 0.000 1.406 332 H HN 0.559 nan 8.280 nan 0.000 0.521 333 D N -0.688 119.730 120.400 0.029 0.000 2.732 333 D HA 0.411 5.050 4.640 -0.001 0.000 0.229 333 D C -0.893 175.321 176.300 -0.144 0.000 1.152 333 D CA -0.442 53.513 54.000 -0.075 0.000 0.854 333 D CB 2.522 43.284 40.800 -0.064 0.000 1.590 333 D HN 0.004 nan 8.370 nan 0.000 0.468 334 I N 1.691 122.128 120.570 -0.222 0.000 2.382 334 I HA 0.379 4.549 4.170 -0.001 0.000 0.286 334 I C -0.876 175.113 176.117 -0.213 0.000 1.002 334 I CA -0.956 60.192 61.300 -0.253 0.000 1.135 334 I CB 1.626 39.388 38.000 -0.398 0.000 1.288 334 I HN 0.029 nan 8.210 nan 0.000 0.448 335 V N 7.163 127.000 119.914 -0.128 0.000 2.459 335 V HA 0.417 4.536 4.120 -0.001 0.000 0.295 335 V C 0.085 176.195 176.094 0.026 0.000 1.029 335 V CA -0.633 61.596 62.300 -0.119 0.000 0.874 335 V CB 1.902 33.698 31.823 -0.046 0.000 0.985 335 V HN 0.482 nan 8.190 nan 0.000 0.438 336 L N 5.464 126.709 121.223 0.036 0.000 2.276 336 L HA 0.659 4.998 4.340 -0.001 0.000 0.286 336 L C -0.565 176.401 176.870 0.160 0.000 1.061 336 L CA -0.411 54.509 54.840 0.133 0.000 0.807 336 L CB 1.509 43.618 42.059 0.083 0.000 1.177 336 L HN 0.373 nan 8.230 nan 0.000 0.429 337 V N 1.459 121.483 119.914 0.183 0.000 2.876 337 V HA 0.901 5.021 4.120 -0.001 0.000 0.312 337 V C 0.113 176.294 176.094 0.145 0.000 1.085 337 V CA -0.568 61.814 62.300 0.137 0.000 0.945 337 V CB 1.856 33.740 31.823 0.102 0.000 1.017 337 V HN 0.971 nan 8.190 nan 0.000 0.428 338 G N 2.256 111.123 108.800 0.112 0.000 3.067 338 G HA2 0.215 4.174 3.960 -0.001 0.000 0.686 338 G HA3 0.215 4.174 3.960 -0.001 0.000 0.686 338 G C 0.649 175.615 174.900 0.110 0.000 1.119 338 G CA -0.081 45.090 45.100 0.118 0.000 0.790 338 G HN 1.445 nan 8.290 nan 0.000 0.605 339 G N 0.480 109.329 108.800 0.082 0.000 2.450 339 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.220 339 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.220 339 G C 2.004 176.962 174.900 0.097 0.000 1.130 339 G CA 2.001 47.133 45.100 0.053 0.000 0.760 339 G HN 1.345 nan 8.290 nan 0.000 0.557 340 S N 0.343 116.139 115.700 0.161 0.000 2.474 340 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 340 S C 2.490 177.184 174.600 0.157 0.000 0.997 340 S CA 1.506 59.841 58.200 0.224 0.000 0.949 340 S CB -0.288 63.140 63.200 0.380 0.000 0.766 340 S HN 0.713 nan 8.310 nan 0.000 0.517 341 T N 0.099 114.749 114.554 0.161 0.000 3.163 341 T HA 0.098 4.447 4.350 -0.001 0.000 0.260 341 T C 1.315 176.042 174.700 0.045 0.000 1.156 341 T CA 0.296 62.483 62.100 0.145 0.000 1.072 341 T CB -0.237 68.764 68.868 0.221 0.000 0.937 341 T HN 0.320 nan 8.240 nan 0.000 0.528 342 R N 0.340 120.861 120.500 0.036 0.000 2.275 342 R HA 0.335 4.674 4.340 -0.001 0.000 0.199 342 R C 0.365 176.650 176.300 -0.026 0.000 0.989 342 R CA 0.044 56.147 56.100 0.004 0.000 1.016 342 R CB -0.184 30.120 30.300 0.008 0.000 0.918 342 R HN 0.451 nan 8.270 nan 0.000 0.473 343 I N 2.870 123.411 120.570 -0.047 0.000 2.581 343 I HA -0.000 4.169 4.170 -0.001 0.000 0.285 343 I C -1.522 174.515 176.117 -0.133 0.000 1.129 343 I CA -1.579 59.665 61.300 -0.094 0.000 1.397 343 I CB 0.918 38.790 38.000 -0.214 0.000 1.399 343 I HN -0.198 nan 8.210 nan 0.000 0.537 344 P HA -0.237 nan 4.420 nan 0.000 0.216 344 P C 1.526 178.762 177.300 -0.106 0.000 1.154 344 P CA 1.231 64.289 63.100 -0.071 0.000 0.865 344 P CB 0.199 31.882 31.700 -0.028 0.000 0.789 345 K N -0.271 120.047 120.400 -0.137 0.000 2.147 345 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 345 K C 1.889 178.337 176.600 -0.252 0.000 1.049 345 K CA 1.244 57.439 56.287 -0.153 0.000 0.936 345 K CB -1.000 31.441 32.500 -0.098 0.000 0.722 345 K HN 0.083 nan 8.250 nan 0.000 0.446 346 I N 0.252 120.578 120.570 -0.407 0.000 2.353 346 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 346 I C 2.244 178.212 176.117 -0.247 0.000 1.119 346 I CA 1.076 62.158 61.300 -0.364 0.000 1.417 346 I CB -0.178 37.587 38.000 -0.392 0.000 1.078 346 I HN 0.288 nan 8.210 nan 0.000 0.421 347 Q N 0.588 120.269 119.800 -0.198 0.000 2.124 347 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 347 Q C 2.212 178.141 176.000 -0.119 0.000 0.977 347 Q CA 1.426 57.132 55.803 -0.163 0.000 0.850 347 Q CB -0.070 28.601 28.738 -0.112 0.000 0.901 347 Q HN 0.376 nan 8.270 nan 0.000 0.429 348 K N 0.868 121.212 120.400 -0.094 0.000 2.026 348 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 348 K C 2.010 178.593 176.600 -0.029 0.000 1.048 348 K CA 0.898 57.156 56.287 -0.050 0.000 0.929 348 K CB -0.065 32.413 32.500 -0.038 0.000 0.713 348 K HN 0.125 nan 8.250 nan 0.000 0.439 349 L N 0.842 122.037 121.223 -0.047 0.000 1.989 349 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 349 L C 2.551 179.439 176.870 0.029 0.000 1.071 349 L CA 0.869 55.706 54.840 -0.004 0.000 0.749 349 L CB -0.513 41.535 42.059 -0.019 0.000 0.890 349 L HN 0.270 nan 8.230 nan 0.000 0.431 350 L N -0.316 120.863 121.223 -0.073 0.000 2.017 350 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 350 L C 2.569 179.543 176.870 0.173 0.000 1.073 350 L CA 1.815 56.629 54.840 -0.044 0.000 0.745 350 L CB -0.613 41.199 42.059 -0.412 0.000 0.894 350 L HN 0.273 nan 8.230 nan 0.000 0.432 351 Q N -0.883 118.952 119.800 0.057 0.000 2.050 351 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 351 Q C 1.827 177.904 176.000 0.129 0.000 0.980 351 Q CA 2.116 57.973 55.803 0.090 0.000 0.840 351 Q CB -0.070 28.673 28.738 0.008 0.000 0.898 351 Q HN 0.526 nan 8.270 nan 0.000 0.424 352 D N -0.281 120.172 120.400 0.088 0.000 2.117 352 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 352 D C 1.496 177.836 176.300 0.068 0.000 0.987 352 D CA 0.898 54.935 54.000 0.061 0.000 0.829 352 D CB -0.356 40.469 40.800 0.041 0.000 0.961 352 D HN 0.288 nan 8.370 nan 0.000 0.460 353 F N 0.232 120.168 119.950 -0.023 0.000 2.161 353 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 353 F C 1.426 177.089 175.800 -0.227 0.000 1.089 353 F CA 1.134 59.062 58.000 -0.121 0.000 1.282 353 F CB -0.219 38.700 39.000 -0.136 0.000 1.010 353 F HN -0.162 nan 8.300 nan 0.000 0.485 354 F N 1.663 121.688 119.950 0.126 0.000 2.701 354 F HA 0.188 4.714 4.527 -0.001 0.000 0.295 354 F C 0.531 176.304 175.800 -0.046 0.000 1.165 354 F CA -0.219 57.800 58.000 0.032 0.000 1.399 354 F CB -0.940 38.118 39.000 0.097 0.000 0.996 354 F HN -0.038 nan 8.300 nan 0.000 0.513 355 N N 1.007 119.712 118.700 0.010 0.000 2.714 355 N HA -0.230 4.509 4.740 -0.001 0.000 0.252 355 N C 1.293 176.817 175.510 0.024 0.000 1.014 355 N CA 1.082 54.124 53.050 -0.014 0.000 0.735 355 N CB -1.341 37.112 38.487 -0.056 0.000 0.924 355 N HN 0.680 nan 8.380 nan 0.000 0.540 356 G N -0.959 107.868 108.800 0.045 0.000 2.195 356 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.246 356 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.246 356 G C 0.082 174.998 174.900 0.028 0.000 0.984 356 G CA 0.607 45.724 45.100 0.028 0.000 0.633 356 G HN 0.677 nan 8.290 nan 0.000 0.525 357 K N 1.285 121.720 120.400 0.057 0.000 2.524 357 K HA 0.195 4.514 4.320 -0.001 0.000 0.279 357 K C 0.400 176.984 176.600 -0.027 0.000 0.993 357 K CA 0.084 56.382 56.287 0.018 0.000 1.030 357 K CB 0.297 32.817 32.500 0.032 0.000 0.891 357 K HN 0.223 nan 8.250 nan 0.000 0.488 358 E N 3.380 123.551 120.200 -0.048 0.000 2.383 358 E HA 0.087 4.436 4.350 -0.001 0.000 0.264 358 E C -0.214 176.320 176.600 -0.110 0.000 1.050 358 E CA -0.080 56.281 56.400 -0.065 0.000 0.896 358 E CB 0.664 30.331 29.700 -0.055 0.000 0.982 358 E HN 0.434 nan 8.360 nan 0.000 0.424 359 L N 2.288 123.441 121.223 -0.116 0.000 2.325 359 L HA 0.304 4.644 4.340 -0.001 0.000 0.278 359 L C 0.567 177.331 176.870 -0.176 0.000 1.023 359 L CA -0.779 53.967 54.840 -0.157 0.000 0.811 359 L CB 0.882 42.858 42.059 -0.139 0.000 1.249 359 L HN 0.168 nan 8.230 nan 0.000 0.431 360 N N 3.655 122.186 118.700 -0.281 0.000 2.402 360 N HA 0.058 4.797 4.740 -0.001 0.000 0.259 360 N C 0.152 175.493 175.510 -0.282 0.000 1.167 360 N CA 0.111 52.878 53.050 -0.471 0.000 0.949 360 N CB 0.730 38.617 38.487 -1.000 0.000 1.212 360 N HN 0.639 nan 8.380 nan 0.000 0.493 361 K N -0.865 119.500 120.400 -0.058 0.000 2.609 361 K HA 0.097 4.416 4.320 -0.001 0.000 0.195 361 K C 0.718 177.386 176.600 0.113 0.000 1.144 361 K CA -0.302 56.022 56.287 0.062 0.000 1.084 361 K CB -0.055 32.446 32.500 0.002 0.000 0.877 361 K HN 0.168 nan 8.250 nan 0.000 0.540 362 S N 0.596 116.398 115.700 0.171 0.000 2.453 362 S HA 0.088 4.558 4.470 -0.001 0.000 0.231 362 S C 0.929 175.556 174.600 0.045 0.000 1.005 362 S CA 0.019 58.281 58.200 0.103 0.000 0.949 362 S CB -0.531 62.733 63.200 0.107 0.000 0.774 362 S HN 0.324 nan 8.310 nan 0.000 0.510 363 I N 2.936 123.522 120.570 0.026 0.000 2.353 363 I HA 0.209 4.378 4.170 -0.001 0.000 0.293 363 I C -0.415 175.687 176.117 -0.025 0.000 0.992 363 I CA -0.793 60.423 61.300 -0.139 0.000 1.268 363 I CB 0.616 38.292 38.000 -0.541 0.000 1.387 363 I HN 0.021 nan 8.210 nan 0.000 0.478 364 N N 8.415 127.109 118.700 -0.010 0.000 2.301 364 N HA -0.047 4.692 4.740 -0.001 0.000 0.267 364 N C -1.682 173.840 175.510 0.020 0.000 1.304 364 N CA -0.794 52.262 53.050 0.010 0.000 0.851 364 N CB 0.553 39.044 38.487 0.005 0.000 1.070 364 N HN 0.349 nan 8.380 nan 0.000 0.483 365 P HA -0.158 nan 4.420 nan 0.000 0.216 365 P C 0.513 177.845 177.300 0.053 0.000 1.150 365 P CA 1.242 64.382 63.100 0.067 0.000 0.843 365 P CB 0.178 31.928 31.700 0.082 0.000 0.787 366 D N -1.222 119.195 120.400 0.030 0.000 2.349 366 D HA -0.080 4.559 4.640 -0.001 0.000 0.224 366 D C 1.097 177.409 176.300 0.020 0.000 1.029 366 D CA 0.634 54.645 54.000 0.018 0.000 0.879 366 D CB -0.536 40.245 40.800 -0.032 0.000 0.906 366 D HN 0.286 nan 8.370 nan 0.000 0.528 367 E N -0.532 119.685 120.200 0.028 0.000 2.508 367 E HA 0.284 4.633 4.350 -0.001 0.000 0.217 367 E C 1.818 178.460 176.600 0.071 0.000 0.896 367 E CA 0.243 56.671 56.400 0.047 0.000 1.118 367 E CB 0.545 30.277 29.700 0.053 0.000 1.133 367 E HN 0.210 nan 8.360 nan 0.000 0.526 368 A N 1.203 124.040 122.820 0.029 0.000 1.917 368 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 368 A C 2.362 179.966 177.584 0.034 0.000 1.182 368 A CA 1.461 53.489 52.037 -0.015 0.000 0.633 368 A CB -0.698 18.305 19.000 0.006 0.000 0.819 368 A HN 0.108 nan 8.150 nan 0.000 0.448 369 V N -0.336 119.599 119.914 0.036 0.000 2.307 369 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 369 V C 3.057 179.170 176.094 0.032 0.000 1.045 369 V CA 1.962 64.273 62.300 0.018 0.000 1.024 369 V CB -1.307 30.514 31.823 -0.004 0.000 0.651 369 V HN 0.629 nan 8.190 nan 0.000 0.449 370 A N -1.220 121.627 122.820 0.045 0.000 1.933 370 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 370 A C 2.159 179.785 177.584 0.069 0.000 1.175 370 A CA 2.038 54.097 52.037 0.037 0.000 0.628 370 A CB -0.813 18.203 19.000 0.027 0.000 0.814 370 A HN 0.642 nan 8.150 nan 0.000 0.444 371 Y N 0.424 120.700 120.300 -0.041 0.000 2.097 371 Y HA -0.172 4.378 4.550 -0.001 0.000 0.282 371 Y C 2.563 178.443 175.900 -0.034 0.000 1.152 371 Y CA 1.656 59.732 58.100 -0.041 0.000 1.136 371 Y CB -0.511 37.902 38.460 -0.078 0.000 0.975 371 Y HN 0.301 nan 8.280 nan 0.000 0.498 372 G N -0.652 108.287 108.800 0.232 0.000 2.422 372 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 372 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 372 G C 1.729 176.643 174.900 0.024 0.000 1.146 372 G CA 0.781 45.951 45.100 0.116 0.000 0.769 372 G HN 0.582 nan 8.290 nan 0.000 0.547 373 A N 1.089 123.912 122.820 0.005 0.000 1.972 373 A HA 0.298 4.617 4.320 -0.001 0.000 0.219 373 A C 2.772 180.336 177.584 -0.033 0.000 1.169 373 A CA 2.098 54.118 52.037 -0.029 0.000 0.635 373 A CB -0.626 18.357 19.000 -0.028 0.000 0.810 373 A HN 0.714 nan 8.150 nan 0.000 0.446 374 A N -0.549 122.259 122.820 -0.020 0.000 1.898 374 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 374 A C 2.204 179.756 177.584 -0.053 0.000 1.181 374 A CA 1.673 53.697 52.037 -0.021 0.000 0.620 374 A CB -0.820 18.163 19.000 -0.029 0.000 0.819 374 A HN 0.364 nan 8.150 nan 0.000 0.442 375 V N -0.260 119.601 119.914 -0.089 0.000 2.295 375 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 375 V C 2.726 178.654 176.094 -0.278 0.000 1.049 375 V CA 2.317 64.442 62.300 -0.291 0.000 1.024 375 V CB -0.729 31.005 31.823 -0.148 0.000 0.648 375 V HN 0.664 nan 8.190 nan 0.000 0.447 376 Q N 0.354 120.068 119.800 -0.144 0.000 2.119 376 Q HA -0.060 4.279 4.340 -0.001 0.000 0.201 376 Q C 2.131 178.067 176.000 -0.106 0.000 0.972 376 Q CA 1.856 57.589 55.803 -0.117 0.000 0.847 376 Q CB -0.580 28.107 28.738 -0.085 0.000 0.903 376 Q HN 0.597 nan 8.270 nan 0.000 0.433 377 A N 0.165 122.931 122.820 -0.089 0.000 1.902 377 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 377 A C 2.256 179.800 177.584 -0.068 0.000 1.181 377 A CA 1.853 53.854 52.037 -0.061 0.000 0.623 377 A CB -1.096 17.882 19.000 -0.036 0.000 0.818 377 A HN 0.488 nan 8.150 nan 0.000 0.443 378 A N -0.094 122.661 122.820 -0.108 0.000 1.898 378 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 378 A C 2.119 179.632 177.584 -0.118 0.000 1.181 378 A CA 1.447 53.422 52.037 -0.103 0.000 0.620 378 A CB -0.572 18.316 19.000 -0.187 0.000 0.819 378 A HN 0.497 nan 8.150 nan 0.000 0.442 379 I N -0.286 120.185 120.570 -0.165 0.000 2.179 379 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 379 I C 2.129 178.206 176.117 -0.066 0.000 1.088 379 I CA 1.194 62.424 61.300 -0.118 0.000 1.357 379 I CB -0.309 37.618 38.000 -0.120 0.000 1.051 379 I HN 0.269 nan 8.210 nan 0.000 0.409 380 L N -0.395 120.793 121.223 -0.060 0.000 2.376 380 L HA -0.045 4.295 4.340 -0.001 0.000 0.219 380 L C 1.642 178.495 176.870 -0.029 0.000 1.133 380 L CA 0.045 54.862 54.840 -0.038 0.000 0.816 380 L CB -0.376 41.662 42.059 -0.036 0.000 0.933 380 L HN 0.167 nan 8.230 nan 0.000 0.449 381 S N 0.000 115.681 115.700 -0.031 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 381 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517