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 1mfz_1_D DATA FIRST_RESID 2 DATA SEQUENCE RISIFGLGYV GAVCAGCLSA RGHEVIGVDV SSTKIDLINQ GKSPIVEPGL DATA SEQUENCE EALLQQGRQT GRLSGTTDFK KAVLDSDVSF ICVGTPSKKN GDLDLGYIET DATA SEQUENCE VCREIGFAIR EKSERHTVVV RSTVLPGTVN NVVIPLIEDC SGKKAGVDFG DATA SEQUENCE VGTNPEFLRE STAIKDYDFP PXTVIGELDK QTGDLLEEIY RELDAPIIRK DATA SEQUENCE TVEVAEXIKY TCNVWHAAKV TFANEIGNIA KAVGVDGREV XDVICQDHKL DATA SEQUENCE NLSRYYXRPG FAFGGSCLPK DVRALTYRAS QLDVEHPXLG SLXRSNSNQV DATA SEQUENCE QKAFDLITSH DTRKVGLLGL SFKAGTDDLR ESPLVELAEX LIGKGYELRI DATA SEQUENCE FDRNVEYARV HGANKEYIES KIPHVSSLLV SDLDEVVASS DVLVLGNGDE DATA SEQUENCE LFVDLVNKTP SGKKLVDLVG FXPHTTTAQA EGICW 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.354 176.300 0.090 0.000 0.893 2 R CA 0.000 56.159 56.100 0.099 0.000 0.921 2 R CB 0.000 30.350 30.300 0.083 0.000 0.687 3 I N 1.835 122.459 120.570 0.090 0.000 2.474 3 I HA 0.418 4.588 4.170 0.000 0.000 0.294 3 I C 0.313 176.489 176.117 0.098 0.000 1.005 3 I CA -0.771 60.589 61.300 0.099 0.000 1.113 3 I CB 2.274 40.339 38.000 0.108 0.000 1.289 3 I HN 0.496 nan 8.210 nan 0.000 0.436 4 S N 6.229 122.007 115.700 0.130 0.000 2.501 4 S HA 0.784 5.254 4.470 0.000 0.000 0.301 4 S C -0.644 174.020 174.600 0.107 0.000 1.096 4 S CA -0.746 57.484 58.200 0.050 0.000 1.063 4 S CB 1.793 65.012 63.200 0.033 0.000 1.042 4 S HN 0.463 nan 8.310 nan 0.000 0.494 5 I N 2.466 123.011 120.570 -0.042 0.000 2.439 5 I HA 0.344 4.514 4.170 0.000 0.000 0.283 5 I C -1.340 174.739 176.117 -0.064 0.000 1.023 5 I CA -0.552 60.788 61.300 0.066 0.000 1.100 5 I CB 1.002 39.019 38.000 0.030 0.000 1.238 5 I HN 0.543 nan 8.210 nan 0.000 0.445 6 F N 4.079 124.073 119.950 0.072 0.000 2.420 6 F HA 0.607 5.134 4.527 0.000 0.000 0.352 6 F C 1.069 176.883 175.800 0.023 0.000 1.108 6 F CA -0.592 57.435 58.000 0.046 0.000 1.162 6 F CB 1.188 40.218 39.000 0.051 0.000 1.118 6 F HN 0.625 nan 8.300 nan 0.000 0.510 7 G N 4.128 113.003 108.800 0.126 0.000 3.383 7 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 7 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 7 G C -0.842 174.054 174.900 -0.007 0.000 1.104 7 G CA -1.068 44.062 45.100 0.049 0.000 0.957 7 G HN 0.717 nan 8.290 nan 0.000 0.461 8 L N 2.933 124.141 121.223 -0.025 0.000 3.048 8 L HA 0.447 4.787 4.340 0.000 0.000 0.234 8 L C 1.592 178.441 176.870 -0.035 0.000 1.318 8 L CA 0.104 54.921 54.840 -0.038 0.000 1.109 8 L CB 0.058 42.095 42.059 -0.037 0.000 1.480 8 L HN 0.734 nan 8.230 nan 0.000 0.495 9 G N -0.933 107.837 108.800 -0.050 0.000 2.510 9 G HA2 -0.026 3.934 3.960 0.000 0.000 0.280 9 G HA3 -0.026 3.934 3.960 0.000 0.000 0.280 9 G C 0.545 175.436 174.900 -0.014 0.000 1.386 9 G CA -0.108 44.975 45.100 -0.028 0.000 1.047 9 G HN 0.379 nan 8.290 nan 0.000 0.527 10 Y N -0.825 119.462 120.300 -0.022 0.000 2.102 10 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 10 Y C 2.368 178.258 175.900 -0.018 0.000 1.178 10 Y CA 2.218 60.308 58.100 -0.017 0.000 1.146 10 Y CB -0.974 37.481 38.460 -0.009 0.000 0.968 10 Y HN 0.016 nan 8.280 nan 0.000 0.504 11 V N 1.100 120.484 119.914 -0.883 0.000 2.427 11 V HA -0.155 3.965 4.120 0.000 0.000 0.248 11 V C 2.649 178.574 176.094 -0.282 0.000 1.051 11 V CA 1.824 63.700 62.300 -0.706 0.000 1.048 11 V CB -1.351 30.047 31.823 -0.708 0.000 0.666 11 V HN 0.704 nan 8.190 nan 0.000 0.456 12 G N -0.467 108.211 108.800 -0.204 0.000 2.404 12 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 12 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 12 G C 1.801 176.639 174.900 -0.103 0.000 1.189 12 G CA 0.917 45.946 45.100 -0.118 0.000 0.789 12 G HN 0.566 nan 8.290 nan 0.000 0.533 13 A N 0.230 123.004 122.820 -0.077 0.000 1.883 13 A HA 0.014 4.334 4.320 0.000 0.000 0.217 13 A C 2.616 180.148 177.584 -0.086 0.000 1.186 13 A CA 2.017 54.017 52.037 -0.061 0.000 0.624 13 A CB -0.796 18.189 19.000 -0.025 0.000 0.822 13 A HN 0.277 nan 8.150 nan 0.000 0.444 14 V N -0.746 119.119 119.914 -0.080 0.000 2.287 14 V HA -0.359 3.761 4.120 0.000 0.000 0.248 14 V C 2.693 178.620 176.094 -0.279 0.000 1.053 14 V CA 2.100 64.326 62.300 -0.124 0.000 1.027 14 V CB -1.239 30.561 31.823 -0.038 0.000 0.646 14 V HN 0.729 nan 8.190 nan 0.000 0.447 15 C N -0.021 119.119 119.300 -0.266 0.000 2.413 15 C HA -0.153 4.307 4.460 0.000 0.000 0.278 15 C C 3.105 177.920 174.990 -0.292 0.000 1.224 15 C CA 0.896 59.706 59.018 -0.348 0.000 1.732 15 C CB -1.425 26.162 27.740 -0.255 0.000 2.050 15 C HN 0.654 nan 8.230 nan 0.000 0.463 16 A N 0.859 123.567 122.820 -0.186 0.000 1.870 16 A HA -0.130 4.190 4.320 0.000 0.000 0.219 16 A C 2.402 179.910 177.584 -0.127 0.000 1.224 16 A CA 2.724 54.685 52.037 -0.127 0.000 0.650 16 A CB -1.590 17.355 19.000 -0.091 0.000 0.836 16 A HN 0.599 nan 8.150 nan 0.000 0.454 17 G N -1.198 107.521 108.800 -0.135 0.000 2.514 17 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 17 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 17 G C 1.646 176.456 174.900 -0.149 0.000 1.198 17 G CA 1.460 46.489 45.100 -0.118 0.000 0.780 17 G HN 0.585 nan 8.290 nan 0.000 0.565 18 C N 0.144 119.277 119.300 -0.277 0.000 2.432 18 C HA 0.085 4.545 4.460 0.000 0.000 0.277 18 C C 2.924 177.809 174.990 -0.174 0.000 1.249 18 C CA 0.514 59.338 59.018 -0.324 0.000 1.725 18 C CB -1.212 26.018 27.740 -0.851 0.000 2.028 18 C HN 0.432 nan 8.230 nan 0.000 0.477 19 L N 1.730 122.834 121.223 -0.199 0.000 2.012 19 L HA -0.195 4.145 4.340 0.000 0.000 0.210 19 L C 2.793 179.700 176.870 0.063 0.000 1.073 19 L CA 2.221 57.038 54.840 -0.038 0.000 0.748 19 L CB -0.702 41.287 42.059 -0.116 0.000 0.891 19 L HN 0.523 nan 8.230 nan 0.000 0.431 20 S N -0.300 115.401 115.700 0.002 0.000 2.423 20 S HA -0.095 4.375 4.470 0.000 0.000 0.231 20 S C 1.991 176.602 174.600 0.019 0.000 1.014 20 S CA 0.702 58.918 58.200 0.026 0.000 0.965 20 S CB -0.392 62.805 63.200 -0.004 0.000 0.785 20 S HN 0.357 nan 8.310 nan 0.000 0.495 21 A N 1.475 124.295 122.820 0.001 0.000 2.209 21 A HA 0.168 4.488 4.320 0.000 0.000 0.212 21 A C 2.008 179.604 177.584 0.019 0.000 1.158 21 A CA 0.447 52.485 52.037 0.002 0.000 0.742 21 A CB -0.324 18.670 19.000 -0.010 0.000 0.790 21 A HN 0.557 nan 8.150 nan 0.000 0.472 22 R N -1.749 118.780 120.500 0.049 0.000 2.546 22 R HA 0.321 4.661 4.340 0.000 0.000 0.320 22 R C 1.128 177.393 176.300 -0.059 0.000 1.021 22 R CA 0.522 56.646 56.100 0.040 0.000 1.088 22 R CB 0.353 30.729 30.300 0.127 0.000 1.278 22 R HN 0.540 nan 8.270 nan 0.000 0.557 23 G N 0.183 108.945 108.800 -0.065 0.000 2.254 23 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 23 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 23 G C -0.072 174.731 174.900 -0.162 0.000 1.003 23 G CA -0.360 44.657 45.100 -0.137 0.000 0.622 23 G HN 0.449 nan 8.290 nan 0.000 0.507 24 H N 1.357 120.426 119.070 -0.002 0.000 2.790 24 H HA 0.506 5.062 4.556 0.000 0.000 0.358 24 H C 0.347 175.676 175.328 0.001 0.000 1.103 24 H CA 0.405 56.455 56.048 0.003 0.000 1.426 24 H CB 0.657 30.423 29.762 0.007 0.000 1.424 24 H HN 0.334 nan 8.280 nan 0.000 0.599 25 E N 1.887 122.171 120.200 0.140 0.000 2.152 25 E HA 0.240 4.590 4.350 0.000 0.000 0.285 25 E C -0.932 175.715 176.600 0.077 0.000 1.043 25 E CA -0.472 55.975 56.400 0.078 0.000 0.839 25 E CB 0.984 30.720 29.700 0.059 0.000 1.069 25 E HN 0.211 nan 8.360 nan 0.000 0.399 26 V N 5.521 125.462 119.914 0.045 0.000 2.495 26 V HA 0.405 4.525 4.120 0.000 0.000 0.298 26 V C -0.083 176.008 176.094 -0.004 0.000 1.031 26 V CA -0.707 61.607 62.300 0.023 0.000 0.871 26 V CB 1.544 33.369 31.823 0.004 0.000 0.988 26 V HN 0.575 nan 8.190 nan 0.000 0.432 27 I N 3.826 124.386 120.570 -0.017 0.000 2.382 27 I HA 0.501 4.671 4.170 0.000 0.000 0.285 27 I C 0.891 176.946 176.117 -0.104 0.000 1.007 27 I CA -0.300 60.968 61.300 -0.053 0.000 1.142 27 I CB 1.616 39.585 38.000 -0.052 0.000 1.289 27 I HN 0.745 nan 8.210 nan 0.000 0.453 28 G N 5.709 114.449 108.800 -0.101 0.000 2.432 28 G HA2 0.529 4.489 3.960 0.000 0.000 0.257 28 G HA3 0.529 4.489 3.960 0.000 0.000 0.257 28 G C -0.525 174.268 174.900 -0.179 0.000 1.238 28 G CA -0.156 44.868 45.100 -0.126 0.000 0.838 28 G HN 0.370 nan 8.290 nan 0.000 0.547 29 V N 2.352 122.118 119.914 -0.247 0.000 2.709 29 V HA 0.640 4.760 4.120 0.000 0.000 0.308 29 V C -0.683 175.335 176.094 -0.127 0.000 1.062 29 V CA -0.872 61.259 62.300 -0.282 0.000 0.901 29 V CB 2.016 33.416 31.823 -0.706 0.000 1.003 29 V HN 0.858 nan 8.190 nan 0.000 0.425 30 D N 1.378 121.749 120.400 -0.049 0.000 2.648 30 D HA 0.266 4.906 4.640 0.000 0.000 0.244 30 D C 0.493 176.814 176.300 0.034 0.000 1.244 30 D CA -0.279 53.728 54.000 0.011 0.000 0.772 30 D CB 2.998 43.794 40.800 -0.007 0.000 1.379 30 D HN 0.385 nan 8.370 nan 0.000 0.428 31 V N 0.024 119.973 119.914 0.058 0.000 2.809 31 V HA 0.053 4.173 4.120 0.000 0.000 0.256 31 V C 1.174 177.292 176.094 0.040 0.000 1.080 31 V CA 0.618 62.956 62.300 0.063 0.000 1.102 31 V CB -0.347 31.529 31.823 0.089 0.000 0.705 31 V HN 0.345 nan 8.190 nan 0.000 0.475 32 S N 1.129 116.844 115.700 0.025 0.000 2.448 32 S HA 0.231 4.701 4.470 0.000 0.000 0.279 32 S C 1.367 175.972 174.600 0.009 0.000 1.195 32 S CA 0.149 58.358 58.200 0.016 0.000 1.051 32 S CB 0.878 64.082 63.200 0.008 0.000 0.948 32 S HN 0.661 nan 8.310 nan 0.000 0.493 33 S N 3.775 119.482 115.700 0.011 0.000 2.423 33 S HA -0.095 4.375 4.470 0.000 0.000 0.231 33 S C 1.874 176.475 174.600 0.002 0.000 1.014 33 S CA 1.280 59.483 58.200 0.006 0.000 0.965 33 S CB -0.549 62.656 63.200 0.008 0.000 0.785 33 S HN 0.768 nan 8.310 nan 0.000 0.495 34 T N 1.401 115.957 114.554 0.004 0.000 2.896 34 T HA 0.059 4.409 4.350 0.000 0.000 0.263 34 T C 1.740 176.439 174.700 -0.002 0.000 1.050 34 T CA 1.064 63.165 62.100 0.002 0.000 1.140 34 T CB -0.162 68.709 68.868 0.004 0.000 0.877 34 T HN 0.378 nan 8.240 nan 0.000 0.457 35 K N 0.442 120.840 120.400 -0.003 0.000 2.031 35 K HA 0.053 4.373 4.320 0.000 0.000 0.205 35 K C 2.145 178.737 176.600 -0.013 0.000 1.049 35 K CA 0.974 57.256 56.287 -0.008 0.000 0.939 35 K CB -0.093 32.401 32.500 -0.010 0.000 0.717 35 K HN 0.252 nan 8.250 nan 0.000 0.438 36 I N 2.037 122.599 120.570 -0.013 0.000 2.264 36 I HA -0.265 3.905 4.170 0.000 0.000 0.248 36 I C 1.617 177.725 176.117 -0.014 0.000 1.111 36 I CA 1.587 62.876 61.300 -0.018 0.000 1.382 36 I CB -0.966 37.023 38.000 -0.018 0.000 1.060 36 I HN 0.189 nan 8.210 nan 0.000 0.418 37 D N 0.782 121.177 120.400 -0.009 0.000 2.117 37 D HA -0.108 4.532 4.640 0.000 0.000 0.198 37 D C 2.441 178.736 176.300 -0.008 0.000 0.982 37 D CA 0.964 54.959 54.000 -0.007 0.000 0.828 37 D CB -0.175 40.623 40.800 -0.004 0.000 0.967 37 D HN 0.276 nan 8.370 nan 0.000 0.464 38 L N 0.443 121.662 121.223 -0.008 0.000 2.141 38 L HA -0.064 4.276 4.340 0.000 0.000 0.209 38 L C 2.489 179.352 176.870 -0.011 0.000 1.094 38 L CA 0.471 55.306 54.840 -0.007 0.000 0.763 38 L CB -0.077 41.978 42.059 -0.006 0.000 0.908 38 L HN 0.039 nan 8.230 nan 0.000 0.437 39 I N -0.069 120.493 120.570 -0.014 0.000 2.500 39 I HA -0.195 3.975 4.170 0.000 0.000 0.252 39 I C 1.824 177.930 176.117 -0.018 0.000 1.142 39 I CA 0.792 62.081 61.300 -0.019 0.000 1.451 39 I CB -0.000 37.984 38.000 -0.026 0.000 1.093 39 I HN 0.352 nan 8.210 nan 0.000 0.430 40 N N 1.029 119.720 118.700 -0.016 0.000 2.457 40 N HA -0.121 4.619 4.740 0.000 0.000 0.180 40 N C 1.598 177.102 175.510 -0.011 0.000 1.050 40 N CA 1.135 54.176 53.050 -0.014 0.000 0.906 40 N CB -0.151 38.328 38.487 -0.013 0.000 0.968 40 N HN 0.505 nan 8.380 nan 0.000 0.445 41 Q N 0.286 120.080 119.800 -0.009 0.000 2.222 41 Q HA 0.416 4.756 4.340 0.000 0.000 0.206 41 Q C 1.137 177.133 176.000 -0.008 0.000 0.877 41 Q CA 0.355 56.154 55.803 -0.007 0.000 0.958 41 Q CB -0.777 27.957 28.738 -0.006 0.000 1.075 41 Q HN 0.366 nan 8.270 nan 0.000 0.483 42 G N -1.249 107.545 108.800 -0.010 0.000 2.283 42 G HA2 0.037 3.997 3.960 0.000 0.000 0.280 42 G HA3 0.037 3.997 3.960 0.000 0.000 0.280 42 G C 0.353 175.247 174.900 -0.010 0.000 1.029 42 G CA 1.167 46.260 45.100 -0.011 0.000 0.840 42 G HN 1.425 nan 8.290 nan 0.000 0.505 43 K N -0.651 119.743 120.400 -0.009 0.000 2.208 43 K HA 0.898 5.218 4.320 0.000 0.000 0.247 43 K C 0.320 176.916 176.600 -0.007 0.000 0.953 43 K CA 0.182 56.465 56.287 -0.007 0.000 0.837 43 K CB 1.704 34.201 32.500 -0.005 0.000 1.131 43 K HN 1.292 nan 8.250 nan 0.000 0.431 44 S N 1.672 117.370 115.700 -0.004 0.000 2.475 44 S HA 0.457 4.927 4.470 0.000 0.000 0.281 44 S C -1.701 172.899 174.600 0.001 0.000 1.198 44 S CA -1.429 56.770 58.200 -0.002 0.000 1.063 44 S CB 0.973 64.174 63.200 0.002 0.000 0.972 44 S HN 0.502 nan 8.310 nan 0.000 0.486 45 P HA 0.193 nan 4.420 nan 0.000 0.227 45 P C 0.030 177.335 177.300 0.009 0.000 1.161 45 P CA 0.470 63.572 63.100 0.004 0.000 0.788 45 P CB -0.154 31.548 31.700 0.003 0.000 0.822 46 I N -5.609 114.969 120.570 0.014 0.000 3.067 46 I HA 0.452 4.622 4.170 0.000 0.000 0.312 46 I C -0.520 175.605 176.117 0.012 0.000 1.073 46 I CA -1.723 59.588 61.300 0.018 0.000 1.016 46 I CB 2.142 40.165 38.000 0.037 0.000 1.227 46 I HN -0.531 nan 8.210 nan 0.000 0.456 47 V N 2.376 122.293 119.914 0.006 0.000 2.322 47 V HA 0.358 4.478 4.120 0.000 0.000 0.258 47 V C -0.348 175.744 176.094 -0.003 0.000 1.074 47 V CA 0.200 62.500 62.300 -0.000 0.000 0.909 47 V CB -0.284 31.536 31.823 -0.005 0.000 1.090 47 V HN 0.711 nan 8.190 nan 0.000 0.486 48 E N 6.944 127.146 120.200 0.004 0.000 2.302 48 E HA 0.477 4.827 4.350 0.000 0.000 0.263 48 E C -2.892 173.714 176.600 0.010 0.000 0.897 48 E CA -2.386 54.018 56.400 0.007 0.000 0.809 48 E CB 2.146 31.863 29.700 0.027 0.000 1.270 48 E HN 0.289 nan 8.360 nan 0.000 0.410 49 P HA 0.115 nan 4.420 nan 0.000 0.261 49 P C 0.693 178.004 177.300 0.018 0.000 1.173 49 P CA 1.473 64.581 63.100 0.012 0.000 0.760 49 P CB 0.636 32.344 31.700 0.013 0.000 0.783 50 G N 1.987 110.796 108.800 0.015 0.000 2.212 50 G HA2 -0.349 3.611 3.960 0.000 0.000 0.266 50 G HA3 -0.349 3.611 3.960 0.000 0.000 0.266 50 G C 0.713 175.617 174.900 0.007 0.000 0.978 50 G CA 0.394 45.503 45.100 0.015 0.000 0.632 50 G HN 0.543 nan 8.290 nan 0.000 0.537 51 L N 0.915 122.142 121.223 0.006 0.000 1.988 51 L HA 0.208 4.548 4.340 0.000 0.000 0.207 51 L C 2.527 179.393 176.870 -0.007 0.000 1.071 51 L CA 3.051 57.889 54.840 -0.002 0.000 0.744 51 L CB -0.872 41.190 42.059 0.005 0.000 0.893 51 L HN 0.453 nan 8.230 nan 0.000 0.433 52 E N -0.802 119.397 120.200 -0.003 0.000 2.086 52 E HA -0.324 4.026 4.350 0.000 0.000 0.200 52 E C 2.047 178.644 176.600 -0.005 0.000 1.012 52 E CA 1.561 57.958 56.400 -0.004 0.000 0.812 52 E CB -0.221 29.478 29.700 -0.001 0.000 0.743 52 E HN 0.630 nan 8.360 nan 0.000 0.453 53 A N 0.848 123.666 122.820 -0.003 0.000 1.877 53 A HA -0.188 4.132 4.320 0.000 0.000 0.216 53 A C 2.208 179.788 177.584 -0.007 0.000 1.186 53 A CA 1.216 53.251 52.037 -0.002 0.000 0.620 53 A CB -0.714 18.288 19.000 0.002 0.000 0.822 53 A HN 0.296 nan 8.150 nan 0.000 0.443 54 L N -0.996 120.221 121.223 -0.011 0.000 1.971 54 L HA -0.229 4.111 4.340 0.000 0.000 0.215 54 L C 2.544 179.400 176.870 -0.023 0.000 1.072 54 L CA 1.207 56.034 54.840 -0.020 0.000 0.758 54 L CB -0.604 41.434 42.059 -0.035 0.000 0.889 54 L HN 0.304 nan 8.230 nan 0.000 0.433 55 L N -0.588 120.620 121.223 -0.024 0.000 2.021 55 L HA -0.285 4.055 4.340 0.000 0.000 0.215 55 L C 2.699 179.558 176.870 -0.017 0.000 1.074 55 L CA 1.696 56.522 54.840 -0.023 0.000 0.760 55 L CB -1.415 40.631 42.059 -0.021 0.000 0.889 55 L HN 0.341 nan 8.230 nan 0.000 0.433 56 Q N -0.314 119.478 119.800 -0.012 0.000 2.029 56 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 56 Q C 2.234 178.229 176.000 -0.009 0.000 0.999 56 Q CA 1.945 57.743 55.803 -0.009 0.000 0.857 56 Q CB -0.410 28.325 28.738 -0.006 0.000 0.926 56 Q HN 0.626 nan 8.270 nan 0.000 0.415 57 Q N -0.853 118.942 119.800 -0.008 0.000 2.082 57 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 57 Q C 2.054 178.049 176.000 -0.009 0.000 1.002 57 Q CA 1.553 57.352 55.803 -0.007 0.000 0.868 57 Q CB -0.650 28.084 28.738 -0.007 0.000 0.931 57 Q HN 0.553 nan 8.270 nan 0.000 0.414 58 G N 1.168 109.960 108.800 -0.013 0.000 2.529 58 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 58 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 58 G C 1.455 176.349 174.900 -0.010 0.000 1.177 58 G CA 0.924 46.017 45.100 -0.013 0.000 0.773 58 G HN 0.113 nan 8.290 nan 0.000 0.573 59 R N 0.239 120.732 120.500 -0.011 0.000 2.070 59 R HA -0.033 4.307 4.340 0.000 0.000 0.233 59 R C 2.761 179.057 176.300 -0.006 0.000 1.137 59 R CA 1.363 57.457 56.100 -0.009 0.000 0.945 59 R CB -1.120 29.175 30.300 -0.009 0.000 0.845 59 R HN 0.538 nan 8.270 nan 0.000 0.430 60 Q N -0.092 119.704 119.800 -0.006 0.000 2.297 60 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 60 Q C 1.548 177.545 176.000 -0.004 0.000 0.981 60 Q CA 1.937 57.737 55.803 -0.004 0.000 0.876 60 Q CB -0.061 28.674 28.738 -0.004 0.000 0.921 60 Q HN 0.537 nan 8.270 nan 0.000 0.446 61 T N -5.055 109.496 114.554 -0.005 0.000 3.044 61 T HA 0.270 4.620 4.350 0.000 0.000 0.250 61 T C 1.335 176.033 174.700 -0.004 0.000 1.081 61 T CA 0.429 62.526 62.100 -0.004 0.000 1.040 61 T CB 0.656 69.521 68.868 -0.005 0.000 0.962 61 T HN 0.364 nan 8.240 nan 0.000 0.506 62 G N 1.801 110.599 108.800 -0.004 0.000 2.155 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 62 G C 0.864 175.763 174.900 -0.001 0.000 0.983 62 G CA 0.453 45.551 45.100 -0.003 0.000 0.676 62 G HN 0.558 nan 8.290 nan 0.000 0.528 63 R N -1.372 119.128 120.500 -0.000 0.000 2.280 63 R HA 0.460 4.800 4.340 0.000 0.000 0.195 63 R C 0.857 177.160 176.300 0.005 0.000 0.935 63 R CA 0.386 56.489 56.100 0.006 0.000 1.033 63 R CB 0.249 30.553 30.300 0.007 0.000 0.964 63 R HN 0.426 nan 8.270 nan 0.000 0.489 64 L N 0.142 121.363 121.223 -0.004 0.000 2.362 64 L HA 0.503 4.843 4.340 0.000 0.000 0.271 64 L C -0.748 176.113 176.870 -0.015 0.000 1.002 64 L CA -0.157 54.676 54.840 -0.012 0.000 0.818 64 L CB 1.973 44.021 42.059 -0.019 0.000 1.298 64 L HN 0.070 nan 8.230 nan 0.000 0.420 65 S N 2.087 117.774 115.700 -0.021 0.000 2.661 65 S HA 0.978 5.448 4.470 0.000 0.000 0.268 65 S C -0.752 173.827 174.600 -0.036 0.000 1.162 65 S CA -0.218 57.968 58.200 -0.024 0.000 0.817 65 S CB 1.169 64.358 63.200 -0.018 0.000 1.141 65 S HN 1.142 nan 8.310 nan 0.000 0.477 66 G N -0.650 108.128 108.800 -0.038 0.000 2.720 66 G HA2 0.699 4.659 3.960 0.000 0.000 0.295 66 G HA3 0.699 4.659 3.960 0.000 0.000 0.295 66 G C -1.046 173.825 174.900 -0.048 0.000 1.437 66 G CA 0.057 45.126 45.100 -0.053 0.000 0.886 66 G HN 1.176 nan 8.290 nan 0.000 0.509 67 T N -2.207 112.309 114.554 -0.063 0.000 2.762 67 T HA 0.635 4.985 4.350 0.000 0.000 0.301 67 T C 1.103 175.775 174.700 -0.047 0.000 1.299 67 T CA 0.748 62.820 62.100 -0.047 0.000 1.005 67 T CB 1.439 70.282 68.868 -0.041 0.000 1.377 67 T HN 1.190 nan 8.240 nan 0.000 0.504 68 T N -1.501 113.042 114.554 -0.020 0.000 2.990 68 T HA 0.251 4.601 4.350 0.000 0.000 0.250 68 T C 0.430 175.141 174.700 0.018 0.000 1.041 68 T CA 0.065 62.166 62.100 0.001 0.000 1.010 68 T CB -0.072 68.803 68.868 0.012 0.000 1.003 68 T HN 0.507 nan 8.240 nan 0.000 0.499 69 D N 1.534 121.938 120.400 0.007 0.000 2.367 69 D HA 0.288 4.928 4.640 0.000 0.000 0.255 69 D C 1.051 177.373 176.300 0.037 0.000 1.300 69 D CA -0.198 53.816 54.000 0.023 0.000 0.959 69 D CB -0.076 40.731 40.800 0.011 0.000 1.064 69 D HN 0.281 nan 8.370 nan 0.000 0.509 70 F N 2.798 122.807 119.950 0.099 0.000 2.186 70 F HA -0.076 4.451 4.527 0.000 0.000 0.299 70 F C 2.470 178.379 175.800 0.181 0.000 1.090 70 F CA 1.561 59.687 58.000 0.211 0.000 1.307 70 F CB -1.195 38.019 39.000 0.357 0.000 1.019 70 F HN 0.562 nan 8.300 nan 0.000 0.489 71 K N 0.575 121.042 120.400 0.111 0.000 2.057 71 K HA -0.052 4.268 4.320 0.000 0.000 0.207 71 K C 2.296 178.918 176.600 0.037 0.000 1.049 71 K CA 2.293 58.622 56.287 0.070 0.000 0.931 71 K CB -1.709 30.820 32.500 0.049 0.000 0.714 71 K HN 0.822 nan 8.250 nan 0.000 0.440 72 K N 0.560 120.977 120.400 0.029 0.000 2.057 72 K HA 0.296 4.616 4.320 0.000 0.000 0.207 72 K C 2.700 179.307 176.600 0.012 0.000 1.049 72 K CA 1.712 58.007 56.287 0.012 0.000 0.931 72 K CB -1.301 31.202 32.500 0.006 0.000 0.714 72 K HN 0.784 nan 8.250 nan 0.000 0.440 73 A N 0.686 123.514 122.820 0.014 0.000 1.917 73 A HA -0.075 4.245 4.320 0.000 0.000 0.219 73 A C 2.598 180.217 177.584 0.057 0.000 1.182 73 A CA 2.087 54.123 52.037 -0.002 0.000 0.633 73 A CB -0.644 18.293 19.000 -0.105 0.000 0.819 73 A HN 0.358 nan 8.150 nan 0.000 0.448 74 V N -0.835 119.121 119.914 0.070 0.000 2.379 74 V HA -0.180 3.940 4.120 0.000 0.000 0.245 74 V C 2.479 178.479 176.094 -0.155 0.000 1.044 74 V CA 1.746 64.007 62.300 -0.066 0.000 1.036 74 V CB -0.669 31.037 31.823 -0.197 0.000 0.664 74 V HN 0.492 nan 8.190 nan 0.000 0.453 75 L N -0.041 121.136 121.223 -0.077 0.000 2.131 75 L HA -0.142 4.198 4.340 0.000 0.000 0.210 75 L C 1.586 178.462 176.870 0.010 0.000 1.092 75 L CA 1.712 56.526 54.840 -0.043 0.000 0.759 75 L CB -0.438 41.608 42.059 -0.023 0.000 0.903 75 L HN 0.305 nan 8.230 nan 0.000 0.435 76 D N -1.185 119.230 120.400 0.026 0.000 2.325 76 D HA 0.111 4.751 4.640 0.000 0.000 0.225 76 D C 0.258 176.602 176.300 0.073 0.000 1.096 76 D CA 0.242 54.267 54.000 0.041 0.000 0.844 76 D CB 0.160 40.975 40.800 0.025 0.000 0.925 76 D HN 0.293 nan 8.370 nan 0.000 0.513 77 S N -1.464 114.313 115.700 0.128 0.000 2.618 77 S HA 0.393 4.863 4.470 0.000 0.000 0.277 77 S C 0.009 174.784 174.600 0.291 0.000 1.138 77 S CA -0.849 57.460 58.200 0.183 0.000 0.844 77 S CB 2.400 65.717 63.200 0.195 0.000 1.127 77 S HN -0.188 nan 8.310 nan 0.000 0.474 78 D N -0.130 120.367 120.400 0.162 0.000 2.392 78 D HA 0.227 4.867 4.640 0.000 0.000 0.206 78 D C 0.079 176.197 176.300 -0.303 0.000 1.046 78 D CA 0.573 54.619 54.000 0.077 0.000 0.865 78 D CB 1.154 41.978 40.800 0.039 0.000 0.969 78 D HN 0.316 nan 8.370 nan 0.000 0.509 79 V N 0.282 120.030 119.914 -0.277 0.000 2.888 79 V HA 0.440 4.560 4.120 0.000 0.000 0.309 79 V C -1.496 174.470 176.094 -0.214 0.000 1.114 79 V CA -0.385 61.658 62.300 -0.429 0.000 0.940 79 V CB 2.358 34.001 31.823 -0.299 0.000 1.021 79 V HN -0.125 nan 8.190 nan 0.000 0.426 80 S N 5.722 121.289 115.700 -0.221 0.000 2.532 80 S HA 0.715 5.185 4.470 0.000 0.000 0.299 80 S C -1.132 173.442 174.600 -0.043 0.000 1.105 80 S CA -0.254 58.014 58.200 0.112 0.000 1.018 80 S CB 1.406 64.862 63.200 0.425 0.000 1.021 80 S HN 0.542 nan 8.310 nan 0.000 0.483 81 F N 2.359 122.409 119.950 0.167 0.000 2.404 81 F HA 0.494 5.021 4.527 0.000 0.000 0.354 81 F C 0.273 176.180 175.800 0.178 0.000 1.122 81 F CA -0.687 57.384 58.000 0.118 0.000 1.080 81 F CB 0.753 39.798 39.000 0.076 0.000 1.131 81 F HN 0.369 nan 8.300 nan 0.000 0.471 82 I N 3.929 124.643 120.570 0.241 0.000 2.337 82 I HA 0.112 4.282 4.170 0.000 0.000 0.291 82 I C -0.148 176.063 176.117 0.155 0.000 1.046 82 I CA 0.019 61.422 61.300 0.170 0.000 1.324 82 I CB 0.715 38.733 38.000 0.030 0.000 1.409 82 I HN 0.722 nan 8.210 nan 0.000 0.494 83 C N 5.537 124.924 119.300 0.145 0.000 3.240 83 C HA 0.150 4.610 4.460 0.000 0.000 0.271 83 C C 0.792 175.792 174.990 0.015 0.000 1.534 83 C CA -0.533 58.518 59.018 0.055 0.000 1.796 83 C CB -0.777 26.974 27.740 0.017 0.000 2.892 83 C HN 0.658 nan 8.230 nan 0.000 0.566 84 V N 0.950 120.894 119.914 0.051 0.000 2.963 84 V HA 0.645 4.765 4.120 0.000 0.000 0.306 84 V C 0.888 176.971 176.094 -0.018 0.000 1.077 84 V CA 0.452 62.759 62.300 0.012 0.000 1.124 84 V CB -0.114 31.750 31.823 0.068 0.000 0.987 84 V HN 0.409 nan 8.190 nan 0.000 0.487 85 G N 2.216 110.961 108.800 -0.093 0.000 2.667 85 G HA2 0.502 4.462 3.960 0.000 0.000 0.250 85 G HA3 0.502 4.462 3.960 0.000 0.000 0.250 85 G C 0.154 175.073 174.900 0.031 0.000 1.212 85 G CA 0.214 45.275 45.100 -0.066 0.000 0.874 85 G HN 1.908 nan 8.290 nan 0.000 0.561 86 T N -0.895 113.702 114.554 0.071 0.000 3.176 86 T HA 0.548 4.898 4.350 0.000 0.000 0.337 86 T C -2.992 171.780 174.700 0.120 0.000 0.957 86 T CA -1.309 60.876 62.100 0.142 0.000 1.092 86 T CB 1.990 70.930 68.868 0.120 0.000 1.018 86 T HN 0.387 nan 8.240 nan 0.000 0.473 87 P HA 0.530 nan 4.420 nan 0.000 0.286 87 P C -0.030 177.332 177.300 0.103 0.000 1.261 87 P CA -0.435 62.733 63.100 0.113 0.000 0.821 87 P CB 0.999 32.779 31.700 0.133 0.000 1.013 88 S N 1.630 117.381 115.700 0.085 0.000 2.558 88 S HA 0.034 4.504 4.470 0.000 0.000 0.293 88 S C 0.380 175.019 174.600 0.065 0.000 1.292 88 S CA 0.031 58.276 58.200 0.074 0.000 1.063 88 S CB -0.170 63.069 63.200 0.066 0.000 0.831 88 S HN 0.267 nan 8.310 nan 0.000 0.499 89 K N 2.170 122.603 120.400 0.055 0.000 2.087 89 K HA 0.334 4.654 4.320 0.000 0.000 0.255 89 K C 1.598 178.220 176.600 0.038 0.000 0.988 89 K CA -0.469 55.844 56.287 0.042 0.000 0.915 89 K CB 0.324 32.844 32.500 0.033 0.000 1.043 89 K HN 0.527 nan 8.250 nan 0.000 0.457 90 K N 1.428 121.847 120.400 0.032 0.000 2.228 90 K HA -0.205 4.115 4.320 0.000 0.000 0.205 90 K C 1.230 177.846 176.600 0.027 0.000 1.045 90 K CA 2.400 58.704 56.287 0.028 0.000 0.931 90 K CB -1.103 31.411 32.500 0.023 0.000 0.727 90 K HN 0.789 nan 8.250 nan 0.000 0.458 91 N N -1.663 117.052 118.700 0.026 0.000 2.412 91 N HA 0.182 4.922 4.740 0.000 0.000 0.184 91 N C 1.379 176.906 175.510 0.029 0.000 1.101 91 N CA 1.118 54.182 53.050 0.024 0.000 0.881 91 N CB 0.433 38.931 38.487 0.019 0.000 0.969 91 N HN 0.732 nan 8.380 nan 0.000 0.459 92 G N -0.532 108.290 108.800 0.036 0.000 2.238 92 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 92 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 92 G C -0.310 174.620 174.900 0.050 0.000 0.996 92 G CA 0.117 45.244 45.100 0.045 0.000 0.632 92 G HN 0.618 nan 8.290 nan 0.000 0.503 93 D N 0.385 120.808 120.400 0.038 0.000 2.357 93 D HA 0.459 5.099 4.640 0.000 0.000 0.242 93 D C 0.839 177.169 176.300 0.050 0.000 1.153 93 D CA -0.374 53.647 54.000 0.035 0.000 0.918 93 D CB 0.579 41.392 40.800 0.021 0.000 1.181 93 D HN 0.278 nan 8.370 nan 0.000 0.435 94 L N 1.781 123.037 121.223 0.054 0.000 2.371 94 L HA 0.179 4.519 4.340 0.000 0.000 0.272 94 L C -0.133 176.772 176.870 0.059 0.000 1.124 94 L CA -0.378 54.507 54.840 0.074 0.000 0.816 94 L CB 1.020 43.133 42.059 0.089 0.000 1.129 94 L HN 0.410 nan 8.230 nan 0.000 0.448 95 D N 3.997 124.441 120.400 0.073 0.000 2.373 95 D HA 0.197 4.837 4.640 0.000 0.000 0.227 95 D C 0.384 176.723 176.300 0.065 0.000 1.091 95 D CA -0.108 53.926 54.000 0.056 0.000 0.840 95 D CB 1.084 41.924 40.800 0.067 0.000 1.060 95 D HN 0.383 nan 8.370 nan 0.000 0.502 96 L N 3.179 124.419 121.223 0.028 0.000 2.629 96 L HA 0.248 4.588 4.340 0.000 0.000 0.230 96 L C 2.251 179.112 176.870 -0.015 0.000 1.151 96 L CA -0.115 54.742 54.840 0.028 0.000 0.924 96 L CB 0.224 42.292 42.059 0.015 0.000 1.137 96 L HN 0.507 nan 8.230 nan 0.000 0.457 97 G N 0.365 109.107 108.800 -0.095 0.000 2.529 97 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 97 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 97 G C 1.212 175.967 174.900 -0.241 0.000 1.177 97 G CA 1.044 46.002 45.100 -0.236 0.000 0.773 97 G HN 0.306 nan 8.290 nan 0.000 0.573 98 Y N 0.437 120.744 120.300 0.013 0.000 2.200 98 Y HA 0.005 4.555 4.550 0.000 0.000 0.290 98 Y C 2.877 178.777 175.900 0.000 0.000 1.137 98 Y CA 0.388 58.497 58.100 0.015 0.000 1.163 98 Y CB -0.309 38.167 38.460 0.026 0.000 0.988 98 Y HN 0.062 nan 8.280 nan 0.000 0.518 99 I N 0.545 121.195 120.570 0.133 0.000 2.163 99 I HA -0.281 3.889 4.170 0.000 0.000 0.243 99 I C 2.125 178.236 176.117 -0.009 0.000 1.085 99 I CA 1.685 63.016 61.300 0.052 0.000 1.347 99 I CB -1.160 36.866 38.000 0.044 0.000 1.044 99 I HN 0.364 nan 8.210 nan 0.000 0.408 100 E N 0.154 120.340 120.200 -0.023 0.000 2.085 100 E HA -0.189 4.161 4.350 0.000 0.000 0.194 100 E C 2.109 178.669 176.600 -0.067 0.000 0.994 100 E CA 1.993 58.360 56.400 -0.055 0.000 0.801 100 E CB -0.089 29.577 29.700 -0.056 0.000 0.743 100 E HN 0.453 nan 8.360 nan 0.000 0.453 101 T N 0.659 115.187 114.554 -0.043 0.000 2.652 101 T HA -0.148 4.202 4.350 0.000 0.000 0.267 101 T C 2.068 176.747 174.700 -0.036 0.000 1.039 101 T CA 1.297 63.383 62.100 -0.023 0.000 1.153 101 T CB -0.281 68.594 68.868 0.013 0.000 0.863 101 T HN -0.016 nan 8.240 nan 0.000 0.428 102 V N 1.048 120.940 119.914 -0.038 0.000 2.490 102 V HA -0.212 3.908 4.120 0.000 0.000 0.250 102 V C 2.797 178.742 176.094 -0.249 0.000 1.061 102 V CA 1.293 63.513 62.300 -0.132 0.000 1.064 102 V CB -0.890 30.851 31.823 -0.136 0.000 0.670 102 V HN 0.641 nan 8.190 nan 0.000 0.461 103 C N -0.222 118.959 119.300 -0.199 0.000 2.455 103 C HA -0.150 4.310 4.460 0.000 0.000 0.281 103 C C 2.833 177.648 174.990 -0.292 0.000 1.237 103 C CA 0.972 59.848 59.018 -0.236 0.000 1.726 103 C CB -1.113 26.522 27.740 -0.175 0.000 2.068 103 C HN 0.505 nan 8.230 nan 0.000 0.466 104 R N 1.012 121.338 120.500 -0.290 0.000 2.136 104 R HA -0.209 4.131 4.340 0.000 0.000 0.242 104 R C 2.471 178.488 176.300 -0.471 0.000 1.131 104 R CA 2.748 58.556 56.100 -0.486 0.000 0.937 104 R CB -0.938 29.171 30.300 -0.317 0.000 0.863 104 R HN 0.750 nan 8.270 nan 0.000 0.435 105 E N 1.294 121.409 120.200 -0.142 0.000 2.033 105 E HA -0.213 4.137 4.350 0.000 0.000 0.199 105 E C 1.897 178.464 176.600 -0.056 0.000 1.011 105 E CA 1.891 58.310 56.400 0.031 0.000 0.815 105 E CB -0.899 28.839 29.700 0.063 0.000 0.755 105 E HN 0.462 nan 8.360 nan 0.000 0.451 106 I N 0.648 121.097 120.570 -0.202 0.000 2.208 106 I HA -0.161 4.009 4.170 0.000 0.000 0.245 106 I C 2.946 178.915 176.117 -0.247 0.000 1.097 106 I CA 1.305 62.465 61.300 -0.233 0.000 1.363 106 I CB -0.622 37.165 38.000 -0.355 0.000 1.051 106 I HN 0.433 nan 8.210 nan 0.000 0.413 107 G N 0.696 109.295 108.800 -0.336 0.000 2.422 107 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 107 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 107 G C 1.362 176.123 174.900 -0.233 0.000 1.146 107 G CA 0.391 45.262 45.100 -0.382 0.000 0.769 107 G HN 0.223 nan 8.290 nan 0.000 0.547 108 F N 1.466 121.346 119.950 -0.117 0.000 2.604 108 F HA 0.271 4.798 4.527 0.000 0.000 0.298 108 F C 2.587 178.337 175.800 -0.083 0.000 1.131 108 F CA -0.085 57.866 58.000 -0.082 0.000 1.457 108 F CB -0.167 38.799 39.000 -0.057 0.000 1.095 108 F HN 0.270 nan 8.300 nan 0.000 0.574 109 A N 0.347 123.194 122.820 0.044 0.000 1.924 109 A HA 0.094 4.414 4.320 0.000 0.000 0.211 109 A C 1.946 179.482 177.584 -0.080 0.000 1.198 109 A CA 0.560 52.584 52.037 -0.022 0.000 0.657 109 A CB -0.751 18.213 19.000 -0.059 0.000 0.852 109 A HN 0.295 nan 8.150 nan 0.000 0.454 110 I N -2.184 118.307 120.570 -0.133 0.000 3.456 110 I HA 0.041 4.211 4.170 0.000 0.000 0.291 110 I C 1.915 178.006 176.117 -0.043 0.000 1.307 110 I CA 0.798 62.030 61.300 -0.114 0.000 1.333 110 I CB -0.475 37.438 38.000 -0.145 0.000 1.032 110 I HN 0.262 nan 8.210 nan 0.000 0.506 111 R N 1.727 122.217 120.500 -0.018 0.000 2.128 111 R HA -0.022 4.318 4.340 0.000 0.000 0.211 111 R C 2.337 178.647 176.300 0.017 0.000 1.067 111 R CA 1.268 57.379 56.100 0.019 0.000 1.010 111 R CB 0.080 30.416 30.300 0.061 0.000 0.922 111 R HN 0.504 nan 8.270 nan 0.000 0.457 112 E N 1.827 122.032 120.200 0.008 0.000 2.028 112 E HA -0.090 4.260 4.350 0.000 0.000 0.190 112 E C 0.824 177.424 176.600 0.001 0.000 0.984 112 E CA 0.830 57.231 56.400 0.003 0.000 0.800 112 E CB -0.268 29.429 29.700 -0.004 0.000 0.758 112 E HN 0.271 nan 8.360 nan 0.000 0.448 113 K N 0.812 121.205 120.400 -0.011 0.000 2.485 113 K HA 0.097 4.417 4.320 0.000 0.000 0.277 113 K C 1.328 177.937 176.600 0.014 0.000 0.990 113 K CA 0.587 56.870 56.287 -0.007 0.000 0.994 113 K CB 0.807 33.286 32.500 -0.036 0.000 0.906 113 K HN 0.361 nan 8.250 nan 0.000 0.488 114 S N 2.968 118.682 115.700 0.023 0.000 2.398 114 S HA -0.035 4.435 4.470 0.000 0.000 0.220 114 S C -0.102 174.526 174.600 0.047 0.000 1.046 114 S CA -0.007 58.213 58.200 0.033 0.000 0.953 114 S CB -0.077 63.139 63.200 0.027 0.000 0.856 114 S HN 0.694 nan 8.310 nan 0.000 0.506 115 E N 2.411 122.641 120.200 0.051 0.000 2.398 115 E HA 0.089 4.439 4.350 0.000 0.000 0.263 115 E C -0.060 176.598 176.600 0.097 0.000 1.046 115 E CA -0.427 56.012 56.400 0.065 0.000 0.908 115 E CB 0.072 29.808 29.700 0.060 0.000 0.963 115 E HN 0.454 nan 8.360 nan 0.000 0.431 116 R N 1.831 122.388 120.500 0.095 0.000 2.494 116 R HA -0.103 4.237 4.340 0.000 0.000 0.291 116 R C -0.661 175.739 176.300 0.166 0.000 0.953 116 R CA 0.457 56.629 56.100 0.120 0.000 1.098 116 R CB 0.035 30.379 30.300 0.074 0.000 0.911 116 R HN 0.571 nan 8.270 nan 0.000 0.407 117 H N 1.225 120.343 119.070 0.080 0.000 2.710 117 H HA 0.434 4.990 4.556 0.000 0.000 0.361 117 H C -1.092 174.280 175.328 0.074 0.000 1.175 117 H CA -0.204 55.877 56.048 0.055 0.000 1.206 117 H CB 2.139 31.917 29.762 0.027 0.000 1.750 117 H HN 0.553 nan 8.280 nan 0.000 0.553 118 T N 2.946 117.253 114.554 -0.411 0.000 2.881 118 T HA 0.352 4.702 4.350 0.000 0.000 0.291 118 T C -1.118 173.415 174.700 -0.277 0.000 0.990 118 T CA -0.667 61.299 62.100 -0.222 0.000 0.976 118 T CB 0.860 69.600 68.868 -0.213 0.000 0.970 118 T HN 0.322 nan 8.240 nan 0.000 0.438 119 V N 4.283 124.142 119.914 -0.092 0.000 2.347 119 V HA 0.481 4.601 4.120 0.000 0.000 0.280 119 V C -0.147 175.868 176.094 -0.130 0.000 1.021 119 V CA -0.662 61.579 62.300 -0.098 0.000 0.847 119 V CB 1.340 33.153 31.823 -0.017 0.000 0.990 119 V HN 0.690 nan 8.190 nan 0.000 0.444 120 V N 5.812 125.580 119.914 -0.245 0.000 2.448 120 V HA 0.434 4.554 4.120 0.000 0.000 0.295 120 V C -0.046 176.016 176.094 -0.053 0.000 1.025 120 V CA -0.680 61.494 62.300 -0.211 0.000 0.859 120 V CB 2.091 33.617 31.823 -0.494 0.000 0.988 120 V HN 0.595 nan 8.190 nan 0.000 0.431 121 V N 6.400 126.326 119.914 0.020 0.000 2.432 121 V HA 0.409 4.529 4.120 0.000 0.000 0.275 121 V C 0.991 177.148 176.094 0.105 0.000 1.043 121 V CA -0.284 62.053 62.300 0.061 0.000 0.925 121 V CB 1.156 33.001 31.823 0.036 0.000 0.985 121 V HN 0.842 nan 8.190 nan 0.000 0.466 122 R N 1.495 122.070 120.500 0.125 0.000 2.221 122 R HA 0.173 4.513 4.340 0.000 0.000 0.195 122 R C 0.795 177.097 176.300 0.003 0.000 0.956 122 R CA -0.029 56.118 56.100 0.079 0.000 1.064 122 R CB 0.319 30.680 30.300 0.103 0.000 1.049 122 R HN 0.618 nan 8.270 nan 0.000 0.534 123 S N 1.818 117.529 115.700 0.019 0.000 2.558 123 S HA -0.022 4.449 4.470 0.000 0.000 0.293 123 S C 0.140 174.738 174.600 -0.004 0.000 1.292 123 S CA 0.494 58.693 58.200 -0.002 0.000 1.063 123 S CB 0.846 64.062 63.200 0.026 0.000 0.831 123 S HN 0.101 nan 8.310 nan 0.000 0.499 124 T N 3.891 118.426 114.554 -0.031 0.000 2.834 124 T HA 0.426 4.776 4.350 0.000 0.000 0.298 124 T C 0.140 174.888 174.700 0.080 0.000 0.966 124 T CA -0.339 61.740 62.100 -0.034 0.000 1.141 124 T CB -0.028 68.748 68.868 -0.152 0.000 0.905 124 T HN 0.581 nan 8.240 nan 0.000 0.535 125 V N 2.214 122.239 119.914 0.184 0.000 3.087 125 V HA 0.604 4.724 4.120 0.000 0.000 0.306 125 V C -0.648 175.640 176.094 0.325 0.000 1.187 125 V CA -1.485 60.965 62.300 0.251 0.000 0.999 125 V CB 1.481 33.378 31.823 0.123 0.000 1.049 125 V HN 0.443 nan 8.190 nan 0.000 0.431 126 L N 2.609 123.917 121.223 0.143 0.000 2.499 126 L HA 0.361 4.701 4.340 0.000 0.000 0.281 126 L C -2.085 174.759 176.870 -0.043 0.000 1.234 126 L CA -1.220 53.528 54.840 -0.155 0.000 0.839 126 L CB -0.455 41.472 42.059 -0.221 0.000 1.104 126 L HN 0.601 nan 8.230 nan 0.000 0.500 127 P HA 0.193 nan 4.420 nan 0.000 0.263 127 P C 0.597 177.888 177.300 -0.014 0.000 1.195 127 P CA 0.860 63.951 63.100 -0.014 0.000 0.762 127 P CB 0.508 32.194 31.700 -0.023 0.000 0.799 128 G N 2.037 110.840 108.800 0.005 0.000 2.184 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 128 G C 1.131 176.035 174.900 0.005 0.000 0.995 128 G CA 0.385 45.486 45.100 0.002 0.000 0.651 128 G HN 0.435 nan 8.290 nan 0.000 0.511 129 T N 0.720 115.281 114.554 0.012 0.000 2.701 129 T HA -0.026 4.324 4.350 0.000 0.000 0.263 129 T C 2.538 177.247 174.700 0.015 0.000 1.040 129 T CA 1.852 63.961 62.100 0.016 0.000 1.147 129 T CB -0.249 68.637 68.868 0.030 0.000 0.865 129 T HN 0.251 nan 8.240 nan 0.000 0.426 130 V N 2.847 122.773 119.914 0.021 0.000 2.252 130 V HA -0.233 3.887 4.120 0.000 0.000 0.249 130 V C 2.464 178.568 176.094 0.017 0.000 1.056 130 V CA 1.729 64.041 62.300 0.020 0.000 1.022 130 V CB -0.605 31.233 31.823 0.024 0.000 0.641 130 V HN 0.485 nan 8.190 nan 0.000 0.445 131 N N 0.602 119.310 118.700 0.013 0.000 2.166 131 N HA -0.116 4.624 4.740 0.000 0.000 0.186 131 N C 1.422 176.935 175.510 0.006 0.000 1.019 131 N CA 1.383 54.438 53.050 0.008 0.000 0.856 131 N CB -0.360 38.130 38.487 0.005 0.000 0.993 131 N HN 0.539 nan 8.380 nan 0.000 0.426 132 N N -0.421 118.281 118.700 0.004 0.000 2.254 132 N HA 0.096 4.836 4.740 0.000 0.000 0.190 132 N C 1.147 176.655 175.510 -0.002 0.000 1.107 132 N CA 0.180 53.230 53.050 0.000 0.000 0.869 132 N CB 1.182 39.668 38.487 -0.002 0.000 0.983 132 N HN 0.054 nan 8.380 nan 0.000 0.487 133 V N -0.836 119.077 119.914 -0.002 0.000 3.177 133 V HA 0.084 4.204 4.120 0.000 0.000 0.219 133 V C 2.058 178.143 176.094 -0.014 0.000 1.344 133 V CA 0.179 62.474 62.300 -0.009 0.000 1.324 133 V CB 0.125 31.943 31.823 -0.008 0.000 1.165 133 V HN -0.179 nan 8.190 nan 0.000 0.510 134 V N 0.931 120.842 119.914 -0.005 0.000 2.223 134 V HA -0.264 3.856 4.120 0.000 0.000 0.244 134 V C 2.260 178.360 176.094 0.011 0.000 1.045 134 V CA 2.757 65.051 62.300 -0.009 0.000 1.000 134 V CB -0.453 31.372 31.823 0.004 0.000 0.635 134 V HN 0.420 nan 8.190 nan 0.000 0.445 135 I N 0.042 120.638 120.570 0.044 0.000 2.118 135 I HA -0.200 3.970 4.170 0.000 0.000 0.241 135 I C -0.060 176.101 176.117 0.074 0.000 1.070 135 I CA 1.952 63.308 61.300 0.094 0.000 1.327 135 I CB -1.688 36.352 38.000 0.067 0.000 1.034 135 I HN 0.363 nan 8.210 nan 0.000 0.405 136 P HA -0.191 nan 4.420 nan 0.000 0.214 136 P C 2.044 179.334 177.300 -0.017 0.000 1.163 136 P CA 1.563 64.669 63.100 0.011 0.000 0.889 136 P CB -0.006 31.693 31.700 -0.002 0.000 0.790 137 L N -1.140 120.055 121.223 -0.046 0.000 2.012 137 L HA -0.194 4.146 4.340 0.000 0.000 0.210 137 L C 2.437 179.214 176.870 -0.155 0.000 1.073 137 L CA 1.637 56.415 54.840 -0.103 0.000 0.748 137 L CB -0.790 41.199 42.059 -0.118 0.000 0.891 137 L HN -0.048 nan 8.230 nan 0.000 0.431 138 I N -0.608 119.880 120.570 -0.136 0.000 2.179 138 I HA -0.294 3.876 4.170 0.000 0.000 0.242 138 I C 2.376 178.388 176.117 -0.175 0.000 1.088 138 I CA 1.381 62.539 61.300 -0.236 0.000 1.357 138 I CB -0.557 37.273 38.000 -0.283 0.000 1.051 138 I HN 0.349 nan 8.210 nan 0.000 0.409 139 E N 0.864 121.077 120.200 0.022 0.000 2.038 139 E HA -0.286 4.064 4.350 0.000 0.000 0.195 139 E C 1.944 178.549 176.600 0.009 0.000 1.000 139 E CA 1.653 58.115 56.400 0.102 0.000 0.803 139 E CB -0.161 29.619 29.700 0.132 0.000 0.750 139 E HN 0.406 nan 8.360 nan 0.000 0.448 140 D N 0.181 120.565 120.400 -0.028 0.000 2.116 140 D HA -0.158 4.482 4.640 0.000 0.000 0.193 140 D C 1.740 178.002 176.300 -0.063 0.000 0.998 140 D CA 1.009 54.988 54.000 -0.035 0.000 0.836 140 D CB -0.085 40.687 40.800 -0.046 0.000 0.951 140 D HN 0.218 nan 8.370 nan 0.000 0.449 141 C N 0.221 119.403 119.300 -0.196 0.000 2.539 141 C HA 0.083 4.543 4.460 0.000 0.000 0.268 141 C C 2.713 177.631 174.990 -0.119 0.000 1.395 141 C CA 0.829 59.654 59.018 -0.322 0.000 1.757 141 C CB -0.906 26.218 27.740 -1.027 0.000 1.851 141 C HN 0.457 nan 8.230 nan 0.000 0.545 142 S N -0.609 115.028 115.700 -0.105 0.000 2.497 142 S HA 0.342 4.812 4.470 0.000 0.000 0.221 142 S C 1.722 176.336 174.600 0.023 0.000 1.037 142 S CA 1.204 59.368 58.200 -0.059 0.000 0.920 142 S CB -0.143 62.959 63.200 -0.163 0.000 0.800 142 S HN 0.856 nan 8.310 nan 0.000 0.505 143 G N 1.758 110.581 108.800 0.038 0.000 2.284 143 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 143 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 143 G C 0.134 175.080 174.900 0.076 0.000 0.997 143 G CA 0.730 45.863 45.100 0.055 0.000 0.621 143 G HN 0.664 nan 8.290 nan 0.000 0.534 144 K N 0.052 120.521 120.400 0.116 0.000 2.209 144 K HA 0.682 5.002 4.320 0.000 0.000 0.238 144 K C 0.281 177.019 176.600 0.229 0.000 1.028 144 K CA -0.728 55.662 56.287 0.171 0.000 0.935 144 K CB 0.857 33.499 32.500 0.236 0.000 1.162 144 K HN 0.006 nan 8.250 nan 0.000 0.485 145 K N 0.118 120.604 120.400 0.143 0.000 2.211 145 K HA 0.479 4.799 4.320 0.000 0.000 0.237 145 K C -0.719 175.659 176.600 -0.371 0.000 1.002 145 K CA -0.800 55.492 56.287 0.008 0.000 0.885 145 K CB 1.927 34.399 32.500 -0.047 0.000 1.136 145 K HN 0.708 nan 8.250 nan 0.000 0.448 146 A N -0.177 122.346 122.820 -0.495 0.000 2.290 146 A HA 0.567 4.887 4.320 0.000 0.000 0.310 146 A C 0.864 178.118 177.584 -0.550 0.000 1.202 146 A CA 0.597 52.066 52.037 -0.947 0.000 0.837 146 A CB 0.348 19.062 19.000 -0.477 0.000 1.139 146 A HN 0.816 nan 8.150 nan 0.000 0.509 147 G N 0.517 108.974 108.800 -0.572 0.000 2.399 147 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 147 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 147 G C 1.238 176.010 174.900 -0.214 0.000 1.096 147 G CA 0.984 45.912 45.100 -0.287 0.000 0.650 147 G HN 2.131 nan 8.290 nan 0.000 0.512 148 V N -1.847 117.938 119.914 -0.216 0.000 2.922 148 V HA 0.325 4.445 4.120 0.000 0.000 0.242 148 V C 1.837 177.879 176.094 -0.087 0.000 1.094 148 V CA 2.283 64.511 62.300 -0.120 0.000 1.106 148 V CB 0.043 31.815 31.823 -0.084 0.000 0.799 148 V HN 0.172 nan 8.190 nan 0.000 0.474 149 D N 0.850 121.184 120.400 -0.110 0.000 2.262 149 D HA 0.207 4.847 4.640 0.000 0.000 0.212 149 D C 0.398 176.780 176.300 0.136 0.000 0.964 149 D CA 1.255 55.273 54.000 0.031 0.000 0.875 149 D CB 0.339 41.208 40.800 0.114 0.000 0.996 149 D HN 0.703 nan 8.370 nan 0.000 0.497 150 F N -1.112 118.840 119.950 0.005 0.000 2.591 150 F HA 0.692 5.219 4.527 0.000 0.000 0.309 150 F C 0.045 175.837 175.800 -0.015 0.000 1.098 150 F CA -1.697 56.308 58.000 0.008 0.000 0.937 150 F CB 1.062 40.076 39.000 0.024 0.000 1.250 150 F HN -0.192 nan 8.300 nan 0.000 0.447 151 G N 1.769 110.624 108.800 0.092 0.000 2.432 151 G HA2 0.542 4.502 3.960 0.000 0.000 0.257 151 G HA3 0.542 4.502 3.960 0.000 0.000 0.257 151 G C -1.292 173.646 174.900 0.064 0.000 1.238 151 G CA -0.607 44.488 45.100 -0.008 0.000 0.838 151 G HN 0.731 nan 8.290 nan 0.000 0.547 152 V N 0.619 120.527 119.914 -0.010 0.000 2.962 152 V HA 0.999 5.119 4.120 0.000 0.000 0.313 152 V C 0.493 176.580 176.094 -0.012 0.000 1.099 152 V CA -0.012 62.305 62.300 0.028 0.000 0.971 152 V CB 1.822 33.666 31.823 0.035 0.000 1.028 152 V HN 1.379 nan 8.190 nan 0.000 0.430 153 G N 0.555 109.351 108.800 -0.007 0.000 2.411 153 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 153 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 153 G C -1.270 173.637 174.900 0.012 0.000 1.542 153 G CA -0.463 44.636 45.100 -0.002 0.000 0.814 153 G HN 0.574 nan 8.290 nan 0.000 0.557 154 T N 0.854 115.427 114.554 0.032 0.000 2.859 154 T HA 0.611 4.961 4.350 0.000 0.000 0.281 154 T C 0.011 174.752 174.700 0.068 0.000 1.005 154 T CA -0.632 61.496 62.100 0.046 0.000 1.025 154 T CB 1.128 70.021 68.868 0.042 0.000 0.977 154 T HN 0.602 nan 8.240 nan 0.000 0.458 155 N N 3.615 122.366 118.700 0.084 0.000 2.751 155 N HA 0.226 4.966 4.740 0.000 0.000 0.238 155 N C -3.099 172.421 175.510 0.015 0.000 1.351 155 N CA -1.256 51.854 53.050 0.101 0.000 0.751 155 N CB 1.350 39.984 38.487 0.245 0.000 1.342 155 N HN 0.226 nan 8.380 nan 0.000 0.540 156 P HA 0.015 nan 4.420 nan 0.000 0.269 156 P C -0.861 176.150 177.300 -0.482 0.000 1.217 156 P CA 0.354 63.279 63.100 -0.292 0.000 0.783 156 P CB 0.545 32.008 31.700 -0.395 0.000 0.898 157 E N 0.162 120.050 120.200 -0.521 0.000 2.212 157 E HA 0.487 4.837 4.350 0.000 0.000 0.268 157 E C -1.111 175.148 176.600 -0.569 0.000 0.902 157 E CA -0.436 55.716 56.400 -0.414 0.000 0.779 157 E CB 0.680 30.273 29.700 -0.177 0.000 1.172 157 E HN 0.229 nan 8.360 nan 0.000 0.409 158 F N 0.984 120.953 119.950 0.032 0.000 2.683 158 F HA 0.306 4.833 4.527 0.000 0.000 0.306 158 F C -0.221 175.651 175.800 0.121 0.000 1.102 158 F CA -0.652 57.392 58.000 0.073 0.000 1.244 158 F CB 0.159 39.195 39.000 0.060 0.000 1.029 158 F HN 0.254 nan 8.300 nan 0.000 0.545 159 L N 1.297 122.673 121.223 0.255 0.000 2.483 159 L HA 0.265 4.605 4.340 0.000 0.000 0.276 159 L C 0.312 177.343 176.870 0.268 0.000 1.213 159 L CA 0.101 55.106 54.840 0.277 0.000 0.843 159 L CB 0.194 42.450 42.059 0.327 0.000 1.107 159 L HN 0.077 nan 8.230 nan 0.000 0.487 160 R N 1.306 121.904 120.500 0.163 0.000 2.589 160 R HA 0.370 4.710 4.340 0.000 0.000 0.293 160 R C -0.680 175.566 176.300 -0.090 0.000 0.963 160 R CA -0.849 55.278 56.100 0.046 0.000 0.905 160 R CB 1.451 31.777 30.300 0.043 0.000 1.144 160 R HN 0.543 nan 8.270 nan 0.000 0.459 161 E N 1.078 121.097 120.200 -0.301 0.000 2.384 161 E HA -0.047 4.303 4.350 0.000 0.000 0.266 161 E C 0.149 176.652 176.600 -0.162 0.000 1.012 161 E CA 0.910 57.078 56.400 -0.386 0.000 0.901 161 E CB 0.736 30.132 29.700 -0.507 0.000 0.967 161 E HN 0.873 nan 8.360 nan 0.000 0.435 162 S N 0.533 116.168 115.700 -0.109 0.000 1.794 162 S HA -0.206 4.264 4.470 0.000 0.000 0.246 162 S C 0.748 175.340 174.600 -0.013 0.000 1.023 162 S CA 1.112 59.282 58.200 -0.050 0.000 1.311 162 S CB -1.662 61.509 63.200 -0.049 0.000 1.603 162 S HN 0.676 nan 8.310 nan 0.000 0.545 163 T N -1.473 113.080 114.554 -0.001 0.000 3.337 163 T HA 0.823 5.173 4.350 0.000 0.000 0.299 163 T C 1.591 176.340 174.700 0.082 0.000 0.998 163 T CA 0.848 62.972 62.100 0.040 0.000 0.948 163 T CB 0.542 69.434 68.868 0.039 0.000 1.170 163 T HN 1.235 nan 8.240 nan 0.000 0.508 164 A N 2.316 125.185 122.820 0.082 0.000 1.884 164 A HA -0.014 4.306 4.320 0.000 0.000 0.219 164 A C 2.086 179.773 177.584 0.170 0.000 1.197 164 A CA 1.736 53.864 52.037 0.153 0.000 0.637 164 A CB -0.837 18.271 19.000 0.181 0.000 0.827 164 A HN 0.616 nan 8.150 nan 0.000 0.450 165 I N -0.274 120.371 120.570 0.125 0.000 2.179 165 I HA -0.248 3.922 4.170 0.000 0.000 0.242 165 I C 3.113 179.344 176.117 0.190 0.000 1.088 165 I CA 1.762 63.137 61.300 0.126 0.000 1.357 165 I CB -0.529 37.514 38.000 0.071 0.000 1.051 165 I HN 0.468 nan 8.210 nan 0.000 0.409 166 K N 0.386 120.898 120.400 0.187 0.000 2.057 166 K HA -0.219 4.101 4.320 0.000 0.000 0.207 166 K C 1.670 178.449 176.600 0.299 0.000 1.049 166 K CA 2.059 58.506 56.287 0.267 0.000 0.931 166 K CB -1.042 31.576 32.500 0.196 0.000 0.714 166 K HN 0.326 nan 8.250 nan 0.000 0.440 167 D N -1.124 119.410 120.400 0.223 0.000 2.144 167 D HA -0.114 4.526 4.640 0.000 0.000 0.199 167 D C 1.775 178.196 176.300 0.201 0.000 0.984 167 D CA 1.257 55.381 54.000 0.207 0.000 0.834 167 D CB -0.344 40.567 40.800 0.185 0.000 0.955 167 D HN 0.609 nan 8.370 nan 0.000 0.465 168 Y N 1.655 122.007 120.300 0.086 0.000 2.200 168 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 168 Y C 1.644 177.528 175.900 -0.027 0.000 1.137 168 Y CA 1.459 59.580 58.100 0.036 0.000 1.163 168 Y CB 0.058 38.534 38.460 0.027 0.000 0.988 168 Y HN -0.174 nan 8.280 nan 0.000 0.518 169 D N -0.702 119.776 120.400 0.131 0.000 2.310 169 D HA -0.076 4.564 4.640 0.000 0.000 0.212 169 D C -0.542 175.327 176.300 -0.720 0.000 0.965 169 D CA 1.266 55.109 54.000 -0.261 0.000 0.879 169 D CB -0.063 40.559 40.800 -0.296 0.000 0.921 169 D HN 0.247 nan 8.370 nan 0.000 0.510 170 F N -0.312 119.662 119.950 0.041 0.000 3.065 170 F HA 0.285 4.812 4.527 0.000 0.000 0.383 170 F C -2.461 173.337 175.800 -0.003 0.000 1.259 170 F CA -1.801 56.206 58.000 0.013 0.000 1.217 170 F CB 1.499 40.513 39.000 0.024 0.000 2.042 170 F HN -0.295 nan 8.300 nan 0.000 0.641 171 P HA 0.423 nan 4.420 nan 0.000 0.278 171 P C -2.257 175.051 177.300 0.013 0.000 1.258 171 P CA -1.259 61.861 63.100 0.033 0.000 0.811 171 P CB 0.335 31.999 31.700 -0.060 0.000 1.063 175 V N 4.888 124.874 119.914 0.120 0.000 2.370 175 V HA 0.620 4.740 4.120 0.000 0.000 0.283 175 V C -0.193 175.958 176.094 0.095 0.000 1.023 175 V CA -0.624 61.760 62.300 0.141 0.000 0.857 175 V CB 1.368 33.351 31.823 0.268 0.000 0.985 175 V HN 0.750 nan 8.190 nan 0.000 0.443 176 I N 3.496 124.120 120.570 0.091 0.000 2.474 176 I HA 0.653 4.823 4.170 0.000 0.000 0.294 176 I C 0.647 176.806 176.117 0.070 0.000 1.005 176 I CA -0.425 60.930 61.300 0.091 0.000 1.113 176 I CB 2.100 40.160 38.000 0.101 0.000 1.289 176 I HN 0.694 nan 8.210 nan 0.000 0.436 177 G N 4.384 113.221 108.800 0.061 0.000 2.384 177 G HA2 0.581 4.541 3.960 0.000 0.000 0.316 177 G HA3 0.581 4.541 3.960 0.000 0.000 0.316 177 G C -0.890 174.030 174.900 0.035 0.000 1.160 177 G CA -0.320 44.808 45.100 0.046 0.000 0.936 177 G HN 0.715 nan 8.290 nan 0.000 0.455 178 E N 2.370 122.586 120.200 0.026 0.000 2.222 178 E HA 0.516 4.866 4.350 0.000 0.000 0.267 178 E C -0.158 176.442 176.600 -0.000 0.000 0.884 178 E CA -0.946 55.461 56.400 0.012 0.000 0.764 178 E CB 2.330 32.038 29.700 0.014 0.000 1.169 178 E HN 0.275 nan 8.360 nan 0.000 0.413 179 L N 2.797 124.011 121.223 -0.015 0.000 2.208 179 L HA 0.161 4.501 4.340 0.000 0.000 0.196 179 L C 0.088 176.935 176.870 -0.038 0.000 1.130 179 L CA 1.235 56.057 54.840 -0.030 0.000 0.791 179 L CB -0.062 41.969 42.059 -0.048 0.000 0.969 179 L HN 0.828 nan 8.230 nan 0.000 0.468 180 D N -0.253 120.118 120.400 -0.050 0.000 2.198 180 D HA 0.028 4.668 4.640 0.000 0.000 0.245 180 D C 0.489 176.770 176.300 -0.032 0.000 1.079 180 D CA -0.385 53.585 54.000 -0.050 0.000 0.854 180 D CB 1.611 42.366 40.800 -0.075 0.000 1.148 180 D HN 0.204 nan 8.370 nan 0.000 0.456 181 K N 2.214 122.600 120.400 -0.023 0.000 2.173 181 K HA -0.271 4.049 4.320 0.000 0.000 0.207 181 K C 1.821 178.414 176.600 -0.012 0.000 1.046 181 K CA 1.673 57.953 56.287 -0.012 0.000 0.929 181 K CB 0.120 32.614 32.500 -0.009 0.000 0.720 181 K HN 0.516 nan 8.250 nan 0.000 0.453 182 Q N -0.660 119.129 119.800 -0.019 0.000 2.135 182 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 182 Q C 2.008 177.996 176.000 -0.021 0.000 0.981 182 Q CA 1.939 57.731 55.803 -0.018 0.000 0.856 182 Q CB -0.209 28.516 28.738 -0.021 0.000 0.902 182 Q HN 0.314 nan 8.270 nan 0.000 0.425 183 T N 0.560 115.096 114.554 -0.029 0.000 2.777 183 T HA -0.096 4.254 4.350 0.000 0.000 0.266 183 T C 1.881 176.572 174.700 -0.015 0.000 1.040 183 T CA 1.232 63.311 62.100 -0.036 0.000 1.141 183 T CB -0.573 68.269 68.868 -0.042 0.000 0.868 183 T HN 0.576 nan 8.240 nan 0.000 0.444 184 G N 1.614 110.414 108.800 -0.000 0.000 2.421 184 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 184 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 184 G C 1.245 176.162 174.900 0.029 0.000 1.171 184 G CA 0.992 46.106 45.100 0.022 0.000 0.775 184 G HN 0.380 nan 8.290 nan 0.000 0.543 185 D N 0.012 120.422 120.400 0.016 0.000 2.178 185 D HA -0.066 4.574 4.640 0.000 0.000 0.201 185 D C 2.351 178.660 176.300 0.014 0.000 0.980 185 D CA 0.018 54.029 54.000 0.017 0.000 0.842 185 D CB -0.138 40.667 40.800 0.010 0.000 0.948 185 D HN 0.121 nan 8.370 nan 0.000 0.472 186 L N 0.276 121.500 121.223 0.001 0.000 1.994 186 L HA -0.152 4.188 4.340 0.000 0.000 0.208 186 L C 1.980 178.843 176.870 -0.011 0.000 1.071 186 L CA 1.241 56.073 54.840 -0.013 0.000 0.745 186 L CB -0.562 41.473 42.059 -0.040 0.000 0.892 186 L HN 0.104 nan 8.230 nan 0.000 0.431 187 L N 0.172 121.405 121.223 0.016 0.000 2.012 187 L HA -0.241 4.099 4.340 0.000 0.000 0.210 187 L C 2.589 179.502 176.870 0.072 0.000 1.073 187 L CA 1.724 56.598 54.840 0.058 0.000 0.748 187 L CB -1.385 40.784 42.059 0.183 0.000 0.891 187 L HN 0.381 nan 8.230 nan 0.000 0.431 188 E N -0.311 119.947 120.200 0.097 0.000 2.097 188 E HA -0.307 4.043 4.350 0.000 0.000 0.196 188 E C 2.044 178.681 176.600 0.062 0.000 1.000 188 E CA 1.559 58.021 56.400 0.103 0.000 0.804 188 E CB 0.078 29.822 29.700 0.074 0.000 0.740 188 E HN 0.389 nan 8.360 nan 0.000 0.454 189 E N 0.702 120.918 120.200 0.026 0.000 2.118 189 E HA -0.170 4.180 4.350 0.000 0.000 0.195 189 E C 1.825 178.422 176.600 -0.005 0.000 0.992 189 E CA 1.416 57.827 56.400 0.018 0.000 0.804 189 E CB -0.276 29.435 29.700 0.019 0.000 0.741 189 E HN 0.469 nan 8.360 nan 0.000 0.458 190 I N -0.580 119.931 120.570 -0.099 0.000 2.439 190 I HA -0.193 3.977 4.170 0.000 0.000 0.251 190 I C 1.072 177.008 176.117 -0.301 0.000 1.139 190 I CA 0.824 61.974 61.300 -0.250 0.000 1.438 190 I CB -0.081 37.608 38.000 -0.519 0.000 1.085 190 I HN 0.137 nan 8.210 nan 0.000 0.427 191 Y N -0.324 120.001 120.300 0.041 0.000 2.458 191 Y HA 0.192 4.742 4.550 0.000 0.000 0.256 191 Y C 2.169 178.068 175.900 -0.002 0.000 1.159 191 Y CA -0.426 57.673 58.100 -0.002 0.000 1.261 191 Y CB -0.473 37.974 38.460 -0.021 0.000 1.119 191 Y HN -0.039 nan 8.280 nan 0.000 0.524 192 R N 1.018 121.591 120.500 0.122 0.000 2.153 192 R HA -0.232 4.108 4.340 0.000 0.000 0.252 192 R C 1.379 177.715 176.300 0.061 0.000 1.158 192 R CA 2.147 58.294 56.100 0.078 0.000 0.975 192 R CB 0.009 30.341 30.300 0.053 0.000 0.871 192 R HN 0.450 nan 8.270 nan 0.000 0.450 193 E N -0.134 120.101 120.200 0.058 0.000 2.371 193 E HA 0.005 4.355 4.350 0.000 0.000 0.194 193 E C 0.122 176.733 176.600 0.019 0.000 1.012 193 E CA -0.068 56.354 56.400 0.036 0.000 0.860 193 E CB 0.155 29.872 29.700 0.030 0.000 0.811 193 E HN 0.322 nan 8.360 nan 0.000 0.502 194 L N 2.143 123.382 121.223 0.026 0.000 2.453 194 L HA 0.017 4.357 4.340 0.000 0.000 0.272 194 L C 0.487 177.358 176.870 0.003 0.000 1.182 194 L CA -0.142 54.684 54.840 -0.022 0.000 0.858 194 L CB 0.195 42.232 42.059 -0.036 0.000 1.120 194 L HN -0.086 nan 8.230 nan 0.000 0.474 195 D N 3.234 123.642 120.400 0.014 0.000 2.563 195 D HA 0.537 5.177 4.640 0.000 0.000 0.222 195 D C -0.463 175.868 176.300 0.053 0.000 1.145 195 D CA 0.153 54.187 54.000 0.057 0.000 1.001 195 D CB 0.271 41.142 40.800 0.117 0.000 1.049 195 D HN 0.614 nan 8.370 nan 0.000 0.515 196 A N 2.799 125.633 122.820 0.023 0.000 2.566 196 A HA 0.608 4.928 4.320 0.000 0.000 0.290 196 A C -2.771 174.813 177.584 -0.001 0.000 1.071 196 A CA -1.180 50.861 52.037 0.007 0.000 0.658 196 A CB 0.401 19.395 19.000 -0.011 0.000 1.285 196 A HN 0.273 nan 8.150 nan 0.000 0.427 197 P HA 0.572 nan 4.420 nan 0.000 0.275 197 P C -0.959 176.338 177.300 -0.005 0.000 1.228 197 P CA 0.044 63.140 63.100 -0.007 0.000 0.786 197 P CB 0.425 32.115 31.700 -0.017 0.000 0.927 198 I N 3.043 123.620 120.570 0.012 0.000 2.378 198 I HA 0.324 4.494 4.170 0.000 0.000 0.291 198 I C -0.209 175.924 176.117 0.027 0.000 0.992 198 I CA -0.637 60.679 61.300 0.026 0.000 1.154 198 I CB 1.042 39.073 38.000 0.052 0.000 1.315 198 I HN 0.160 nan 8.210 nan 0.000 0.448 199 I N 6.976 127.565 120.570 0.033 0.000 2.390 199 I HA 0.358 4.528 4.170 0.000 0.000 0.283 199 I C -0.157 175.988 176.117 0.047 0.000 1.016 199 I CA -0.338 60.982 61.300 0.033 0.000 1.151 199 I CB 0.855 38.873 38.000 0.030 0.000 1.293 199 I HN 0.394 nan 8.210 nan 0.000 0.458 200 R N 6.209 126.733 120.500 0.041 0.000 2.265 200 R HA 0.649 4.989 4.340 0.000 0.000 0.319 200 R C -0.430 175.891 176.300 0.036 0.000 1.006 200 R CA -0.761 55.365 56.100 0.043 0.000 0.880 200 R CB 1.382 31.705 30.300 0.039 0.000 1.077 200 R HN 0.396 nan 8.270 nan 0.000 0.454 201 K N 0.582 121.005 120.400 0.039 0.000 2.430 201 K HA 0.289 4.609 4.320 0.000 0.000 0.268 201 K C -0.321 176.298 176.600 0.032 0.000 1.043 201 K CA -0.751 55.557 56.287 0.034 0.000 0.899 201 K CB 1.583 34.107 32.500 0.040 0.000 1.472 201 K HN 0.674 nan 8.250 nan 0.000 0.451 202 T N -2.065 112.506 114.554 0.029 0.000 2.860 202 T HA 0.119 4.469 4.350 0.000 0.000 0.299 202 T C 1.591 176.309 174.700 0.030 0.000 1.045 202 T CA -0.557 61.558 62.100 0.024 0.000 1.071 202 T CB 0.584 69.464 68.868 0.021 0.000 0.985 202 T HN 0.176 nan 8.240 nan 0.000 0.537 203 V N 2.205 122.134 119.914 0.025 0.000 2.252 203 V HA -0.202 3.918 4.120 0.000 0.000 0.249 203 V C 2.878 178.994 176.094 0.037 0.000 1.056 203 V CA 2.369 64.686 62.300 0.030 0.000 1.022 203 V CB -0.899 30.937 31.823 0.022 0.000 0.641 203 V HN 0.969 nan 8.190 nan 0.000 0.445 204 E N -0.290 119.929 120.200 0.032 0.000 2.058 204 E HA -0.197 4.153 4.350 0.000 0.000 0.194 204 E C 2.305 178.934 176.600 0.047 0.000 0.997 204 E CA 1.544 57.966 56.400 0.035 0.000 0.801 204 E CB -0.533 29.183 29.700 0.027 0.000 0.746 204 E HN 0.474 nan 8.360 nan 0.000 0.450 205 V N 1.940 121.882 119.914 0.047 0.000 2.287 205 V HA -0.318 3.802 4.120 0.000 0.000 0.248 205 V C 2.535 178.669 176.094 0.067 0.000 1.053 205 V CA 2.043 64.376 62.300 0.054 0.000 1.027 205 V CB -0.831 31.021 31.823 0.047 0.000 0.646 205 V HN 0.351 nan 8.190 nan 0.000 0.447 206 A N -0.834 122.026 122.820 0.066 0.000 1.892 206 A HA -0.209 4.111 4.320 0.000 0.000 0.218 206 A C 1.372 179.011 177.584 0.091 0.000 1.188 206 A CA 1.366 53.450 52.037 0.079 0.000 0.631 206 A CB -0.458 18.582 19.000 0.067 0.000 0.822 206 A HN 0.682 nan 8.150 nan 0.000 0.447 210 K N 1.356 121.861 120.400 0.176 0.000 2.074 210 K HA -0.158 4.162 4.320 0.000 0.000 0.209 210 K C 1.841 178.467 176.600 0.043 0.000 1.048 210 K CA 2.257 58.610 56.287 0.111 0.000 0.926 210 K CB -0.574 31.899 32.500 -0.044 0.000 0.713 210 K HN 0.390 nan 8.250 nan 0.000 0.444 211 Y N 0.673 121.003 120.300 0.051 0.000 2.242 211 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 211 Y C 2.225 178.156 175.900 0.052 0.000 1.137 211 Y CA 2.049 60.175 58.100 0.043 0.000 1.181 211 Y CB -0.264 38.220 38.460 0.040 0.000 0.989 211 Y HN 0.142 nan 8.280 nan 0.000 0.527 212 T N -1.444 113.231 114.554 0.201 0.000 2.821 212 T HA -0.207 4.143 4.350 0.000 0.000 0.267 212 T C 2.127 176.905 174.700 0.131 0.000 1.046 212 T CA 1.379 63.568 62.100 0.149 0.000 1.139 212 T CB -0.876 68.048 68.868 0.094 0.000 0.871 212 T HN 0.390 nan 8.240 nan 0.000 0.454 213 C N 1.829 121.180 119.300 0.086 0.000 2.413 213 C HA -0.082 4.378 4.460 0.000 0.000 0.277 213 C C 2.859 177.632 174.990 -0.362 0.000 1.228 213 C CA 0.602 59.616 59.018 -0.008 0.000 1.731 213 C CB -1.231 26.556 27.740 0.078 0.000 2.042 213 C HN 0.540 nan 8.230 nan 0.000 0.468 214 N N 0.731 119.262 118.700 -0.280 0.000 2.120 214 N HA -0.094 4.646 4.740 0.000 0.000 0.188 214 N C 1.577 177.038 175.510 -0.082 0.000 1.024 214 N CA 1.120 53.991 53.050 -0.299 0.000 0.852 214 N CB -0.543 37.833 38.487 -0.185 0.000 1.003 214 N HN 0.329 nan 8.380 nan 0.000 0.424 215 V N 0.357 120.299 119.914 0.047 0.000 2.759 215 V HA -0.149 3.971 4.120 0.000 0.000 0.256 215 V C 1.911 178.142 176.094 0.228 0.000 1.080 215 V CA 0.875 63.260 62.300 0.143 0.000 1.101 215 V CB -0.472 31.463 31.823 0.186 0.000 0.698 215 V HN 0.509 nan 8.190 nan 0.000 0.477 216 W N 0.520 121.840 121.300 0.032 0.000 2.443 216 W HA -0.115 4.545 4.660 0.000 0.000 0.296 216 W C 2.345 178.980 176.519 0.194 0.000 1.202 216 W CA 1.306 58.711 57.345 0.101 0.000 1.312 216 W CB -0.283 29.242 29.460 0.108 0.000 1.120 216 W HN 0.402 nan 8.180 nan 0.000 0.536 217 H N 0.381 119.446 119.070 -0.009 0.000 2.319 217 H HA -0.186 4.370 4.556 0.000 0.000 0.299 217 H C 2.502 177.747 175.328 -0.137 0.000 1.092 217 H CA 1.410 57.373 56.048 -0.143 0.000 1.302 217 H CB -0.417 29.341 29.762 -0.007 0.000 1.373 217 H HN 0.180 nan 8.280 nan 0.000 0.497 218 A N 1.303 124.181 122.820 0.097 0.000 1.940 218 A HA -0.153 4.167 4.320 0.000 0.000 0.219 218 A C 2.581 180.170 177.584 0.007 0.000 1.176 218 A CA 1.473 53.540 52.037 0.051 0.000 0.631 218 A CB -0.802 18.241 19.000 0.071 0.000 0.814 218 A HN 0.488 nan 8.150 nan 0.000 0.446 219 A N -0.383 122.429 122.820 -0.013 0.000 1.930 219 A HA -0.100 4.220 4.320 0.000 0.000 0.217 219 A C 2.094 179.575 177.584 -0.172 0.000 1.175 219 A CA 1.648 53.663 52.037 -0.036 0.000 0.627 219 A CB -0.356 18.674 19.000 0.050 0.000 0.815 219 A HN 0.541 nan 8.150 nan 0.000 0.443 220 K N -0.386 119.770 120.400 -0.407 0.000 2.026 220 K HA -0.082 4.238 4.320 0.000 0.000 0.208 220 K C 1.892 178.416 176.600 -0.127 0.000 1.048 220 K CA 1.491 57.533 56.287 -0.408 0.000 0.929 220 K CB -0.381 31.791 32.500 -0.547 0.000 0.713 220 K HN 0.295 nan 8.250 nan 0.000 0.439 221 V N 1.225 121.084 119.914 -0.093 0.000 2.295 221 V HA -0.250 3.870 4.120 0.000 0.000 0.246 221 V C 2.172 178.267 176.094 0.002 0.000 1.049 221 V CA 2.134 64.413 62.300 -0.035 0.000 1.024 221 V CB -0.652 31.157 31.823 -0.024 0.000 0.648 221 V HN 0.407 nan 8.190 nan 0.000 0.447 222 T N 0.166 114.729 114.554 0.016 0.000 2.720 222 T HA -0.220 4.130 4.350 0.000 0.000 0.268 222 T C 1.681 176.410 174.700 0.049 0.000 1.037 222 T CA 2.101 64.221 62.100 0.032 0.000 1.144 222 T CB -0.423 68.474 68.868 0.049 0.000 0.864 222 T HN 0.480 nan 8.240 nan 0.000 0.444 223 F N 2.159 122.072 119.950 -0.062 0.000 2.134 223 F HA 0.014 4.541 4.527 0.000 0.000 0.299 223 F C 2.413 178.181 175.800 -0.053 0.000 1.097 223 F CA 0.998 58.966 58.000 -0.053 0.000 1.264 223 F CB -0.607 38.348 39.000 -0.075 0.000 1.001 223 F HN 0.136 nan 8.300 nan 0.000 0.479 224 A N 0.469 123.370 122.820 0.135 0.000 1.902 224 A HA -0.195 4.125 4.320 0.000 0.000 0.217 224 A C 2.048 179.584 177.584 -0.079 0.000 1.181 224 A CA 1.877 53.934 52.037 0.034 0.000 0.623 224 A CB -0.926 18.107 19.000 0.054 0.000 0.818 224 A HN 0.496 nan 8.150 nan 0.000 0.443 225 N N 0.058 118.723 118.700 -0.059 0.000 2.142 225 N HA -0.113 4.627 4.740 0.000 0.000 0.186 225 N C 1.662 177.113 175.510 -0.098 0.000 1.023 225 N CA 1.505 54.517 53.050 -0.064 0.000 0.852 225 N CB -0.384 38.082 38.487 -0.035 0.000 0.998 225 N HN 0.642 nan 8.380 nan 0.000 0.424 226 E N 0.220 120.339 120.200 -0.135 0.000 2.106 226 E HA -0.077 4.273 4.350 0.000 0.000 0.192 226 E C 1.733 178.205 176.600 -0.212 0.000 0.984 226 E CA 0.458 56.773 56.400 -0.143 0.000 0.806 226 E CB 0.067 29.694 29.700 -0.122 0.000 0.750 226 E HN 0.258 nan 8.360 nan 0.000 0.458 227 I N 0.977 121.339 120.570 -0.348 0.000 2.202 227 I HA -0.148 4.022 4.170 0.000 0.000 0.242 227 I C 2.558 178.567 176.117 -0.180 0.000 1.091 227 I CA 1.353 62.451 61.300 -0.336 0.000 1.368 227 I CB -1.506 36.212 38.000 -0.471 0.000 1.058 227 I HN 0.121 nan 8.210 nan 0.000 0.410 228 G N 1.362 110.079 108.800 -0.139 0.000 2.469 228 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 228 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 228 G C 1.462 176.318 174.900 -0.074 0.000 1.150 228 G CA 0.769 45.817 45.100 -0.085 0.000 0.763 228 G HN 0.358 nan 8.290 nan 0.000 0.561 229 N N 0.764 119.417 118.700 -0.078 0.000 2.106 229 N HA -0.049 4.691 4.740 0.000 0.000 0.188 229 N C 2.252 177.725 175.510 -0.062 0.000 1.029 229 N CA 0.932 53.947 53.050 -0.058 0.000 0.848 229 N CB -0.396 38.064 38.487 -0.044 0.000 1.007 229 N HN 0.358 nan 8.380 nan 0.000 0.423 230 I N 1.471 121.991 120.570 -0.084 0.000 2.163 230 I HA -0.277 3.893 4.170 0.000 0.000 0.243 230 I C 2.374 178.448 176.117 -0.072 0.000 1.085 230 I CA 1.181 62.428 61.300 -0.087 0.000 1.347 230 I CB -0.370 37.556 38.000 -0.122 0.000 1.044 230 I HN 0.068 nan 8.210 nan 0.000 0.408 231 A N 0.617 123.392 122.820 -0.074 0.000 1.873 231 A HA -0.320 4.000 4.320 0.000 0.000 0.218 231 A C 2.410 179.968 177.584 -0.044 0.000 1.193 231 A CA 2.281 54.284 52.037 -0.057 0.000 0.629 231 A CB -0.684 18.282 19.000 -0.056 0.000 0.826 231 A HN 0.377 nan 8.150 nan 0.000 0.447 232 K N -0.540 119.835 120.400 -0.042 0.000 2.097 232 K HA -0.068 4.252 4.320 0.000 0.000 0.206 232 K C 2.040 178.621 176.600 -0.031 0.000 1.049 232 K CA 1.126 57.393 56.287 -0.033 0.000 0.933 232 K CB -0.291 32.190 32.500 -0.031 0.000 0.717 232 K HN 0.404 nan 8.250 nan 0.000 0.442 233 A N 0.356 123.154 122.820 -0.036 0.000 2.067 233 A HA -0.048 4.272 4.320 0.000 0.000 0.219 233 A C 1.806 179.370 177.584 -0.033 0.000 1.158 233 A CA 0.974 52.990 52.037 -0.034 0.000 0.661 233 A CB 0.064 19.040 19.000 -0.039 0.000 0.801 233 A HN 0.193 nan 8.150 nan 0.000 0.452 234 V N -1.306 118.587 119.914 -0.034 0.000 3.542 234 V HA 0.360 4.480 4.120 0.000 0.000 0.296 234 V C 1.575 177.655 176.094 -0.024 0.000 1.364 234 V CA 1.043 63.325 62.300 -0.030 0.000 1.118 234 V CB -0.188 31.615 31.823 -0.034 0.000 0.972 234 V HN 0.999 nan 8.190 nan 0.000 0.430 235 G N 0.503 109.289 108.800 -0.023 0.000 2.195 235 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 235 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 235 G C 0.351 175.241 174.900 -0.018 0.000 0.984 235 G CA 0.418 45.506 45.100 -0.019 0.000 0.633 235 G HN 1.172 nan 8.290 nan 0.000 0.525 236 V N -1.765 118.137 119.914 -0.021 0.000 2.975 236 V HA 0.819 4.939 4.120 0.000 0.000 0.318 236 V C -0.013 176.067 176.094 -0.022 0.000 1.077 236 V CA -0.683 61.605 62.300 -0.020 0.000 1.000 236 V CB 2.058 33.870 31.823 -0.020 0.000 1.066 236 V HN 0.163 nan 8.190 nan 0.000 0.452 237 D N 1.748 122.137 120.400 -0.019 0.000 2.317 237 D HA 0.364 5.004 4.640 0.000 0.000 0.252 237 D C 1.196 177.482 176.300 -0.023 0.000 1.174 237 D CA 0.719 54.707 54.000 -0.020 0.000 0.866 237 D CB 1.570 42.361 40.800 -0.015 0.000 1.127 237 D HN 0.824 nan 8.370 nan 0.000 0.467 238 G N 4.233 113.017 108.800 -0.028 0.000 2.440 238 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 238 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 238 G C 1.540 176.426 174.900 -0.023 0.000 1.154 238 G CA 0.415 45.496 45.100 -0.033 0.000 0.767 238 G HN 0.528 nan 8.290 nan 0.000 0.552 239 R N 0.038 120.527 120.500 -0.018 0.000 2.092 239 R HA 0.002 4.342 4.340 0.000 0.000 0.231 239 R C 2.445 178.740 176.300 -0.009 0.000 1.119 239 R CA 1.310 57.402 56.100 -0.013 0.000 0.970 239 R CB -0.260 30.033 30.300 -0.013 0.000 0.864 239 R HN 0.509 nan 8.270 nan 0.000 0.440 240 E N 0.628 120.822 120.200 -0.010 0.000 2.106 240 E HA -0.070 4.280 4.350 0.000 0.000 0.192 240 E C 0.418 177.015 176.600 -0.004 0.000 0.984 240 E CA 0.419 56.815 56.400 -0.007 0.000 0.806 240 E CB 0.294 29.990 29.700 -0.008 0.000 0.750 240 E HN -0.025 nan 8.360 nan 0.000 0.458 244 V N 2.667 122.583 119.914 0.003 0.000 2.332 244 V HA -0.196 3.924 4.120 0.000 0.000 0.248 244 V C 2.494 178.586 176.094 -0.002 0.000 1.055 244 V CA 1.261 63.563 62.300 0.003 0.000 1.038 244 V CB -0.336 31.490 31.823 0.005 0.000 0.651 244 V HN 0.311 nan 8.190 nan 0.000 0.450 245 I N -0.270 120.302 120.570 0.003 0.000 2.264 245 I HA -0.255 3.915 4.170 0.000 0.000 0.248 245 I C 2.173 178.265 176.117 -0.042 0.000 1.111 245 I CA 1.676 62.975 61.300 -0.001 0.000 1.382 245 I CB -0.995 37.026 38.000 0.035 0.000 1.060 245 I HN 0.403 nan 8.210 nan 0.000 0.418 246 C N 0.108 119.379 119.300 -0.047 0.000 2.573 246 C HA 0.041 4.501 4.460 0.000 0.000 0.273 246 C C 2.247 177.158 174.990 -0.131 0.000 1.346 246 C CA -0.058 58.898 59.018 -0.102 0.000 1.702 246 C CB -1.319 26.388 27.740 -0.056 0.000 1.751 246 C HN 0.497 nan 8.230 nan 0.000 0.583 247 Q N 0.378 120.140 119.800 -0.064 0.000 2.319 247 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 247 Q C -0.018 175.986 176.000 0.007 0.000 0.896 247 Q CA 0.328 56.135 55.803 0.007 0.000 0.942 247 Q CB 0.220 28.976 28.738 0.029 0.000 1.083 247 Q HN 0.571 nan 8.270 nan 0.000 0.510 248 D N -0.479 119.866 120.400 -0.092 0.000 2.443 248 D HA 0.027 4.667 4.640 0.000 0.000 0.221 248 D C 0.220 176.432 176.300 -0.146 0.000 1.097 248 D CA -0.201 53.767 54.000 -0.052 0.000 0.865 248 D CB 0.507 41.294 40.800 -0.022 0.000 1.034 248 D HN 0.088 nan 8.370 nan 0.000 0.511 249 H N 2.704 121.783 119.070 0.015 0.000 2.551 249 H HA 0.150 4.706 4.556 0.000 0.000 0.271 249 H C 0.946 176.281 175.328 0.013 0.000 0.984 249 H CA 0.130 56.188 56.048 0.017 0.000 1.164 249 H CB 0.949 30.716 29.762 0.008 0.000 1.437 249 H HN 0.407 nan 8.280 nan 0.000 0.550 250 K N 0.131 120.579 120.400 0.081 0.000 2.099 250 K HA 0.113 4.433 4.320 0.000 0.000 0.203 250 K C 1.698 178.304 176.600 0.010 0.000 1.047 250 K CA 0.472 56.775 56.287 0.026 0.000 0.963 250 K CB 0.694 33.187 32.500 -0.011 0.000 0.759 250 K HN 0.104 nan 8.250 nan 0.000 0.451 251 L N 0.103 121.347 121.223 0.035 0.000 2.488 251 L HA 0.050 4.390 4.340 0.000 0.000 0.186 251 L C 1.792 178.766 176.870 0.174 0.000 1.124 251 L CA 0.114 55.025 54.840 0.119 0.000 0.838 251 L CB -0.677 41.471 42.059 0.148 0.000 1.107 251 L HN 0.022 nan 8.230 nan 0.000 0.494 252 N N 1.292 120.045 118.700 0.088 0.000 2.011 252 N HA -0.166 4.574 4.740 0.000 0.000 0.199 252 N C 1.337 176.865 175.510 0.030 0.000 1.047 252 N CA 1.563 54.636 53.050 0.038 0.000 0.863 252 N CB -0.344 38.126 38.487 -0.030 0.000 1.056 252 N HN 0.212 nan 8.380 nan 0.000 0.427 253 L N 0.912 122.113 121.223 -0.037 0.000 2.912 253 L HA 0.232 4.572 4.340 0.000 0.000 0.240 253 L C 0.538 177.450 176.870 0.070 0.000 1.262 253 L CA -0.264 54.565 54.840 -0.018 0.000 1.058 253 L CB -0.276 41.669 42.059 -0.188 0.000 1.383 253 L HN 0.133 nan 8.230 nan 0.000 0.512 254 S N -0.730 115.027 115.700 0.095 0.000 2.748 254 S HA 0.373 4.843 4.470 0.000 0.000 0.299 254 S C 1.033 175.687 174.600 0.089 0.000 1.119 254 S CA -0.849 57.411 58.200 0.100 0.000 0.997 254 S CB 1.199 64.456 63.200 0.095 0.000 1.223 254 S HN 0.427 nan 8.310 nan 0.000 0.541 255 R N -1.130 119.407 120.500 0.062 0.000 2.297 255 R HA 0.191 4.531 4.340 0.000 0.000 0.197 255 R C -0.016 176.295 176.300 0.019 0.000 0.943 255 R CA -0.236 55.872 56.100 0.014 0.000 1.038 255 R CB -0.649 29.641 30.300 -0.017 0.000 0.957 255 R HN 0.576 nan 8.270 nan 0.000 0.484 256 Y N 1.873 122.132 120.300 -0.068 0.000 2.480 256 Y HA 0.039 4.589 4.550 0.000 0.000 0.338 256 Y C -0.259 175.603 175.900 -0.064 0.000 1.220 256 Y CA 0.325 58.327 58.100 -0.163 0.000 1.430 256 Y CB 0.174 38.465 38.460 -0.283 0.000 1.311 256 Y HN 0.153 nan 8.280 nan 0.000 0.575 260 P HA 0.297 nan 4.420 nan 0.000 0.264 260 P C 0.122 177.576 177.300 0.256 0.000 1.183 260 P CA 0.105 63.292 63.100 0.145 0.000 0.763 260 P CB 0.912 32.728 31.700 0.193 0.000 0.807 261 G N 0.764 109.717 108.800 0.256 0.000 2.566 261 G HA2 0.195 4.155 3.960 0.000 0.000 0.138 261 G HA3 0.195 4.155 3.960 0.000 0.000 0.138 261 G C -1.588 173.494 174.900 0.305 0.000 1.133 261 G CA -0.600 44.683 45.100 0.305 0.000 1.037 261 G HN 0.387 nan 8.290 nan 0.000 0.491 262 F N 2.075 122.084 119.950 0.098 0.000 2.380 262 F HA 0.793 5.320 4.527 0.000 0.000 0.319 262 F C 1.095 176.924 175.800 0.047 0.000 1.113 262 F CA -0.522 57.517 58.000 0.065 0.000 1.056 262 F CB 1.270 40.318 39.000 0.080 0.000 1.289 262 F HN 0.808 nan 8.300 nan 0.000 0.515 263 A N 2.368 124.733 122.820 -0.760 0.000 2.492 263 A HA 0.319 4.639 4.320 0.000 0.000 0.236 263 A C -0.635 176.751 177.584 -0.330 0.000 1.078 263 A CA -0.162 51.479 52.037 -0.658 0.000 0.773 263 A CB -0.696 17.775 19.000 -0.881 0.000 1.023 263 A HN 0.592 nan 8.150 nan 0.000 0.504 264 F N -0.303 119.612 119.950 -0.059 0.000 2.380 264 F HA 0.807 5.334 4.527 0.000 0.000 0.321 264 F C 0.649 176.492 175.800 0.072 0.000 1.103 264 F CA -0.664 57.374 58.000 0.062 0.000 1.067 264 F CB 0.426 39.475 39.000 0.083 0.000 1.265 264 F HN 0.746 nan 8.300 nan 0.000 0.517 265 G N -1.293 107.801 108.800 0.490 0.000 2.976 265 G HA2 0.671 4.631 3.960 0.000 0.000 0.276 265 G HA3 0.671 4.631 3.960 0.000 0.000 0.276 265 G C -0.424 174.563 174.900 0.146 0.000 1.207 265 G CA -0.427 44.859 45.100 0.309 0.000 0.803 265 G HN 1.716 nan 8.290 nan 0.000 0.572 266 G N -1.396 107.213 108.800 -0.317 0.000 2.685 266 G HA2 0.291 4.251 3.960 0.000 0.000 0.387 266 G HA3 0.291 4.251 3.960 0.000 0.000 0.387 266 G C 0.652 175.287 174.900 -0.440 0.000 1.324 266 G CA 0.624 45.099 45.100 -1.041 0.000 0.878 266 G HN 2.029 nan 8.290 nan 0.000 0.527 267 S N -1.593 113.860 115.700 -0.412 0.000 2.622 267 S HA 0.423 4.893 4.470 0.000 0.000 0.236 267 S C 1.224 175.751 174.600 -0.122 0.000 0.956 267 S CA 1.045 59.123 58.200 -0.205 0.000 0.971 267 S CB -0.184 62.909 63.200 -0.180 0.000 0.782 267 S HN 1.132 nan 8.310 nan 0.000 0.468 268 C N -0.634 118.603 119.300 -0.105 0.000 2.646 268 C HA 0.400 4.860 4.460 0.000 0.000 0.428 268 C C 2.047 177.010 174.990 -0.045 0.000 1.492 268 C CA -0.200 58.786 59.018 -0.053 0.000 2.538 268 C CB -1.024 26.702 27.740 -0.024 0.000 2.609 268 C HN 0.497 nan 8.230 nan 0.000 0.594 269 L N 2.085 123.278 121.223 -0.051 0.000 1.976 269 L HA -0.024 4.316 4.340 0.000 0.000 0.209 269 L C -0.616 176.233 176.870 -0.034 0.000 1.071 269 L CA 2.533 57.291 54.840 -0.136 0.000 0.746 269 L CB -2.072 39.781 42.059 -0.344 0.000 0.890 269 L HN 0.191 nan 8.230 nan 0.000 0.432 270 P HA -0.199 nan 4.420 nan 0.000 0.216 270 P C 1.447 178.790 177.300 0.072 0.000 1.153 270 P CA 1.509 64.715 63.100 0.177 0.000 0.848 270 P CB -0.054 31.742 31.700 0.160 0.000 0.787 271 K N -0.550 119.865 120.400 0.024 0.000 2.155 271 K HA -0.109 4.211 4.320 0.000 0.000 0.203 271 K C 1.267 177.866 176.600 -0.002 0.000 1.052 271 K CA 1.587 57.875 56.287 0.002 0.000 0.948 271 K CB -0.630 31.859 32.500 -0.018 0.000 0.728 271 K HN -0.077 nan 8.250 nan 0.000 0.448 272 D N 0.746 121.140 120.400 -0.010 0.000 2.234 272 D HA -0.065 4.575 4.640 0.000 0.000 0.205 272 D C 1.952 178.249 176.300 -0.006 0.000 0.962 272 D CA 0.736 54.727 54.000 -0.015 0.000 0.855 272 D CB 0.168 40.951 40.800 -0.030 0.000 0.951 272 D HN 0.084 nan 8.370 nan 0.000 0.500 273 V N 0.778 120.696 119.914 0.007 0.000 2.379 273 V HA -0.143 3.977 4.120 0.000 0.000 0.245 273 V C 2.378 178.498 176.094 0.043 0.000 1.044 273 V CA 1.285 63.602 62.300 0.029 0.000 1.036 273 V CB -0.292 31.575 31.823 0.074 0.000 0.664 273 V HN 0.099 nan 8.190 nan 0.000 0.453 274 R N 0.188 120.720 120.500 0.053 0.000 2.115 274 R HA -0.067 4.273 4.340 0.000 0.000 0.230 274 R C 2.381 178.722 176.300 0.069 0.000 1.111 274 R CA 1.391 57.528 56.100 0.062 0.000 0.976 274 R CB -0.456 29.869 30.300 0.043 0.000 0.870 274 R HN 0.541 nan 8.270 nan 0.000 0.445 275 A N 0.965 123.809 122.820 0.041 0.000 1.872 275 A HA -0.104 4.216 4.320 0.000 0.000 0.214 275 A C 2.028 179.661 177.584 0.081 0.000 1.187 275 A CA 0.733 52.804 52.037 0.056 0.000 0.614 275 A CB -0.385 18.623 19.000 0.014 0.000 0.826 275 A HN 0.188 nan 8.150 nan 0.000 0.442 276 L N 0.598 121.829 121.223 0.013 0.000 2.017 276 L HA -0.142 4.198 4.340 0.000 0.000 0.208 276 L C 2.801 179.598 176.870 -0.120 0.000 1.073 276 L CA 2.948 57.761 54.840 -0.045 0.000 0.745 276 L CB -0.957 41.061 42.059 -0.068 0.000 0.894 276 L HN 0.574 nan 8.230 nan 0.000 0.432 277 T N -3.167 111.305 114.554 -0.138 0.000 2.788 277 T HA -0.308 4.042 4.350 0.000 0.000 0.268 277 T C 1.878 176.480 174.700 -0.164 0.000 1.044 277 T CA 1.619 63.524 62.100 -0.324 0.000 1.139 277 T CB -1.138 67.680 68.868 -0.083 0.000 0.867 277 T HN 0.461 nan 8.240 nan 0.000 0.454 278 Y N 2.543 122.793 120.300 -0.084 0.000 2.128 278 Y HA -0.089 4.461 4.550 0.000 0.000 0.284 278 Y C 2.794 178.670 175.900 -0.040 0.000 1.154 278 Y CA 1.652 59.735 58.100 -0.029 0.000 1.149 278 Y CB -0.351 38.099 38.460 -0.015 0.000 0.976 278 Y HN 0.058 nan 8.280 nan 0.000 0.505 279 R N 0.753 121.191 120.500 -0.103 0.000 2.115 279 R HA -0.039 4.301 4.340 0.000 0.000 0.230 279 R C 2.281 178.457 176.300 -0.208 0.000 1.111 279 R CA 1.332 57.332 56.100 -0.166 0.000 0.976 279 R CB -0.871 29.416 30.300 -0.022 0.000 0.870 279 R HN 0.431 nan 8.270 nan 0.000 0.445 280 A N -0.538 122.147 122.820 -0.225 0.000 1.933 280 A HA -0.133 4.187 4.320 0.000 0.000 0.218 280 A C 2.140 179.676 177.584 -0.079 0.000 1.175 280 A CA 1.957 53.872 52.037 -0.203 0.000 0.628 280 A CB -0.609 18.110 19.000 -0.468 0.000 0.814 280 A HN 0.427 nan 8.150 nan 0.000 0.444 281 S N -0.389 115.262 115.700 -0.081 0.000 2.368 281 S HA -0.177 4.293 4.470 0.000 0.000 0.224 281 S C 2.061 176.565 174.600 -0.159 0.000 1.029 281 S CA 1.294 59.469 58.200 -0.042 0.000 0.988 281 S CB -0.341 62.838 63.200 -0.034 0.000 0.838 281 S HN 0.681 nan 8.310 nan 0.000 0.462 282 Q N 0.238 119.849 119.800 -0.315 0.000 2.096 282 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 282 Q C 1.348 177.269 176.000 -0.131 0.000 0.982 282 Q CA 0.974 56.623 55.803 -0.258 0.000 0.850 282 Q CB -0.230 28.318 28.738 -0.318 0.000 0.901 282 Q HN 0.311 nan 8.270 nan 0.000 0.422 283 L N 1.136 122.292 121.223 -0.112 0.000 2.610 283 L HA -0.046 4.294 4.340 0.000 0.000 0.232 283 L C -0.342 176.501 176.870 -0.044 0.000 1.149 283 L CA 1.090 55.890 54.840 -0.067 0.000 0.872 283 L CB -0.739 41.282 42.059 -0.063 0.000 0.992 283 L HN 0.299 nan 8.230 nan 0.000 0.447 284 D N -0.734 119.642 120.400 -0.041 0.000 2.705 284 D HA -0.162 4.478 4.640 0.000 0.000 0.240 284 D C -0.116 176.182 176.300 -0.004 0.000 1.137 284 D CA 0.224 54.212 54.000 -0.021 0.000 0.677 284 D CB -1.685 39.100 40.800 -0.024 0.000 1.049 284 D HN 0.075 nan 8.370 nan 0.000 0.427 285 V N 0.021 119.950 119.914 0.025 0.000 2.313 285 V HA 0.468 4.588 4.120 0.000 0.000 0.278 285 V C 0.928 177.098 176.094 0.128 0.000 1.017 285 V CA -0.179 62.148 62.300 0.046 0.000 0.823 285 V CB 1.372 33.209 31.823 0.022 0.000 1.010 285 V HN 0.398 nan 8.190 nan 0.000 0.443 286 E N 3.977 124.199 120.200 0.036 0.000 2.465 286 E HA 0.144 4.494 4.350 0.000 0.000 0.260 286 E C 0.351 176.960 176.600 0.015 0.000 0.980 286 E CA 0.039 56.416 56.400 -0.039 0.000 0.927 286 E CB 0.029 29.694 29.700 -0.058 0.000 0.934 286 E HN 0.982 nan 8.360 nan 0.000 0.459 287 H N 1.242 120.293 119.070 -0.031 0.000 2.490 287 H HA 0.390 4.946 4.556 0.000 0.000 0.230 287 H C -2.945 172.375 175.328 -0.013 0.000 1.417 287 H CA -2.190 53.837 56.048 -0.033 0.000 1.449 287 H CB -0.005 29.730 29.762 -0.044 0.000 1.649 287 H HN 0.332 nan 8.280 nan 0.000 0.519 291 G N 0.500 109.472 108.800 0.286 0.000 2.776 291 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 291 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 291 G C 1.349 176.321 174.900 0.120 0.000 1.145 291 G CA 1.160 46.402 45.100 0.237 0.000 0.791 291 G HN 0.455 nan 8.290 nan 0.000 0.530 292 S N -0.647 115.119 115.700 0.110 0.000 2.502 292 S HA 0.320 4.790 4.470 0.000 0.000 0.215 292 S C 1.192 175.851 174.600 0.098 0.000 1.009 292 S CA -0.546 57.705 58.200 0.084 0.000 0.908 292 S CB 0.038 63.283 63.200 0.075 0.000 0.801 292 S HN 0.166 nan 8.310 nan 0.000 0.505 296 S N 0.797 116.495 115.700 -0.004 0.000 2.383 296 S HA -0.107 4.363 4.470 0.000 0.000 0.229 296 S C 1.443 175.989 174.600 -0.090 0.000 1.030 296 S CA 1.885 60.075 58.200 -0.016 0.000 1.002 296 S CB -0.401 62.816 63.200 0.028 0.000 0.829 296 S HN 0.427 nan 8.310 nan 0.000 0.467 297 N N 0.822 119.428 118.700 -0.157 0.000 2.058 297 N HA -0.054 4.686 4.740 0.000 0.000 0.191 297 N C 1.944 177.282 175.510 -0.287 0.000 1.037 297 N CA 1.700 54.536 53.050 -0.357 0.000 0.848 297 N CB -0.655 37.470 38.487 -0.603 0.000 1.021 297 N HN 0.264 nan 8.380 nan 0.000 0.422 298 S N -0.079 115.508 115.700 -0.189 0.000 2.374 298 S HA -0.122 4.348 4.470 0.000 0.000 0.227 298 S C 1.589 176.127 174.600 -0.105 0.000 1.037 298 S CA 1.307 59.425 58.200 -0.138 0.000 1.024 298 S CB -0.445 62.705 63.200 -0.083 0.000 0.861 298 S HN 0.401 nan 8.310 nan 0.000 0.456 299 N N 1.126 119.779 118.700 -0.078 0.000 2.069 299 N HA -0.110 4.630 4.740 0.000 0.000 0.191 299 N C 1.791 177.281 175.510 -0.033 0.000 1.031 299 N CA 1.292 54.318 53.050 -0.040 0.000 0.852 299 N CB -0.758 37.716 38.487 -0.021 0.000 1.018 299 N HN 0.363 nan 8.380 nan 0.000 0.423 300 Q N 0.620 120.376 119.800 -0.073 0.000 2.112 300 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 300 Q C 1.837 177.850 176.000 0.022 0.000 0.987 300 Q CA 1.042 56.820 55.803 -0.042 0.000 0.858 300 Q CB -0.316 28.352 28.738 -0.118 0.000 0.905 300 Q HN 0.191 nan 8.270 nan 0.000 0.420 301 V N 0.200 120.048 119.914 -0.111 0.000 2.332 301 V HA -0.294 3.826 4.120 0.000 0.000 0.248 301 V C 2.293 178.497 176.094 0.183 0.000 1.055 301 V CA 2.088 64.418 62.300 0.049 0.000 1.038 301 V CB -0.704 31.081 31.823 -0.064 0.000 0.651 301 V HN 0.424 nan 8.190 nan 0.000 0.450 302 Q N 0.718 120.568 119.800 0.085 0.000 2.096 302 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 302 Q C 2.117 178.213 176.000 0.160 0.000 0.982 302 Q CA 2.191 58.062 55.803 0.114 0.000 0.850 302 Q CB -0.420 28.346 28.738 0.046 0.000 0.901 302 Q HN 0.596 nan 8.270 nan 0.000 0.422 303 K N -0.653 119.817 120.400 0.116 0.000 2.103 303 K HA -0.099 4.221 4.320 0.000 0.000 0.207 303 K C 1.749 178.399 176.600 0.084 0.000 1.048 303 K CA 1.467 57.804 56.287 0.084 0.000 0.930 303 K CB -0.444 32.094 32.500 0.064 0.000 0.716 303 K HN 0.274 nan 8.250 nan 0.000 0.444 304 A N -0.201 122.716 122.820 0.162 0.000 1.929 304 A HA -0.049 4.271 4.320 0.000 0.000 0.216 304 A C 2.038 179.656 177.584 0.057 0.000 1.176 304 A CA 1.058 53.148 52.037 0.089 0.000 0.628 304 A CB -0.743 18.323 19.000 0.110 0.000 0.816 304 A HN 0.500 nan 8.150 nan 0.000 0.444 305 F N 1.109 121.056 119.950 -0.005 0.000 2.293 305 F HA -0.139 4.388 4.527 0.000 0.000 0.300 305 F C 1.434 177.182 175.800 -0.086 0.000 1.086 305 F CA 1.795 59.758 58.000 -0.061 0.000 1.375 305 F CB 0.010 38.986 39.000 -0.039 0.000 1.045 305 F HN 0.204 nan 8.300 nan 0.000 0.516 306 D N 0.400 120.796 120.400 -0.007 0.000 2.183 306 D HA -0.079 4.561 4.640 0.000 0.000 0.203 306 D C 2.364 178.537 176.300 -0.212 0.000 0.969 306 D CA 1.059 54.993 54.000 -0.110 0.000 0.842 306 D CB -0.209 40.594 40.800 0.006 0.000 0.957 306 D HN 0.341 nan 8.370 nan 0.000 0.484 307 L N 0.201 121.319 121.223 -0.176 0.000 2.023 307 L HA -0.041 4.299 4.340 0.000 0.000 0.205 307 L C 2.458 179.171 176.870 -0.261 0.000 1.073 307 L CA 0.617 55.339 54.840 -0.197 0.000 0.745 307 L CB -0.238 41.748 42.059 -0.122 0.000 0.900 307 L HN -0.027 nan 8.230 nan 0.000 0.435 308 I N 0.032 120.467 120.570 -0.225 0.000 2.127 308 I HA -0.298 3.872 4.170 0.000 0.000 0.241 308 I C 2.384 178.328 176.117 -0.287 0.000 1.075 308 I CA 2.034 63.216 61.300 -0.196 0.000 1.334 308 I CB -0.702 37.144 38.000 -0.255 0.000 1.040 308 I HN 0.406 nan 8.210 nan 0.000 0.405 309 T N -2.169 112.070 114.554 -0.527 0.000 3.163 309 T HA -0.013 4.337 4.350 0.000 0.000 0.260 309 T C 1.378 175.926 174.700 -0.254 0.000 1.156 309 T CA 0.722 62.539 62.100 -0.473 0.000 1.072 309 T CB -0.500 67.859 68.868 -0.849 0.000 0.937 309 T HN 0.437 nan 8.240 nan 0.000 0.528 310 S N 0.262 115.739 115.700 -0.371 0.000 2.597 310 S HA 0.126 4.596 4.470 0.000 0.000 0.224 310 S C 0.928 175.305 174.600 -0.372 0.000 0.955 310 S CA -0.653 57.331 58.200 -0.360 0.000 0.933 310 S CB -0.457 62.506 63.200 -0.394 0.000 0.788 310 S HN 0.624 nan 8.310 nan 0.000 0.488 311 H N 1.187 120.237 119.070 -0.033 0.000 2.652 311 H HA 0.259 4.815 4.556 0.000 0.000 0.274 311 H C 0.620 175.945 175.328 -0.005 0.000 1.021 311 H CA 0.470 56.505 56.048 -0.022 0.000 1.187 311 H CB -0.268 29.477 29.762 -0.029 0.000 1.505 311 H HN 0.691 nan 8.280 nan 0.000 0.530 312 D N 1.017 121.472 120.400 0.091 0.000 3.187 312 D HA -0.099 4.541 4.640 0.000 0.000 0.244 312 D C 0.044 176.377 176.300 0.054 0.000 1.114 312 D CA 1.103 55.135 54.000 0.054 0.000 0.920 312 D CB -2.491 38.326 40.800 0.028 0.000 0.970 312 D HN 0.382 nan 8.370 nan 0.000 0.418 313 T N -0.198 114.399 114.554 0.071 0.000 4.391 313 T HA 0.418 4.768 4.350 0.000 0.000 0.384 313 T C 0.279 175.025 174.700 0.077 0.000 1.000 313 T CA -0.379 61.750 62.100 0.048 0.000 1.038 313 T CB 0.816 69.719 68.868 0.057 0.000 1.175 313 T HN 0.402 nan 8.240 nan 0.000 0.466 314 R N 2.138 122.601 120.500 -0.062 0.000 2.343 314 R HA 0.191 4.531 4.340 0.000 0.000 0.202 314 R C 0.880 177.237 176.300 0.095 0.000 1.023 314 R CA 0.245 56.265 56.100 -0.134 0.000 1.084 314 R CB -0.932 29.200 30.300 -0.279 0.000 0.956 314 R HN 0.707 nan 8.270 nan 0.000 0.478 315 K N 0.644 121.105 120.400 0.101 0.000 2.347 315 K HA 0.507 4.827 4.320 0.000 0.000 0.262 315 K C -0.715 175.932 176.600 0.079 0.000 1.052 315 K CA -0.486 55.846 56.287 0.075 0.000 0.946 315 K CB 1.172 33.689 32.500 0.029 0.000 1.220 315 K HN -0.031 nan 8.250 nan 0.000 0.450 316 V N 0.857 120.822 119.914 0.085 0.000 2.789 316 V HA 0.834 4.954 4.120 0.000 0.000 0.311 316 V C 0.455 176.560 176.094 0.019 0.000 1.073 316 V CA -1.059 61.267 62.300 0.044 0.000 0.921 316 V CB 2.375 34.223 31.823 0.043 0.000 1.009 316 V HN 0.923 nan 8.190 nan 0.000 0.426 317 G N 3.460 112.249 108.800 -0.019 0.000 2.478 317 G HA2 0.612 4.572 3.960 0.000 0.000 0.317 317 G HA3 0.612 4.572 3.960 0.000 0.000 0.317 317 G C -1.143 173.726 174.900 -0.052 0.000 1.259 317 G CA -0.445 44.637 45.100 -0.030 0.000 0.933 317 G HN 0.569 nan 8.290 nan 0.000 0.478 318 L N 4.242 125.455 121.223 -0.017 0.000 2.276 318 L HA 0.482 4.822 4.340 0.000 0.000 0.286 318 L C -0.640 176.226 176.870 -0.007 0.000 1.024 318 L CA -0.623 54.204 54.840 -0.022 0.000 0.826 318 L CB 0.966 43.036 42.059 0.019 0.000 1.211 318 L HN 0.342 nan 8.230 nan 0.000 0.422 319 L N 5.604 126.752 121.223 -0.126 0.000 2.255 319 L HA 0.626 4.966 4.340 0.000 0.000 0.289 319 L C 0.538 177.447 176.870 0.066 0.000 1.046 319 L CA -0.473 54.243 54.840 -0.207 0.000 0.816 319 L CB 1.015 42.420 42.059 -1.091 0.000 1.197 319 L HN 0.837 nan 8.230 nan 0.000 0.427 320 G N 2.511 111.505 108.800 0.324 0.000 3.067 320 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 320 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 320 G C -0.674 174.330 174.900 0.174 0.000 1.119 320 G CA -0.326 44.964 45.100 0.316 0.000 0.790 320 G HN 0.539 nan 8.290 nan 0.000 0.605 321 L N 1.649 122.957 121.223 0.141 0.000 2.753 321 L HA 0.444 4.784 4.340 0.000 0.000 0.238 321 L C 1.806 178.768 176.870 0.154 0.000 1.028 321 L CA 1.612 56.529 54.840 0.128 0.000 0.966 321 L CB -0.009 42.105 42.059 0.091 0.000 1.681 321 L HN 1.300 nan 8.230 nan 0.000 0.511 322 S N -0.015 115.770 115.700 0.141 0.000 2.589 322 S HA 0.029 4.499 4.470 0.000 0.000 0.265 322 S C 1.217 175.964 174.600 0.244 0.000 1.342 322 S CA 0.163 58.476 58.200 0.188 0.000 1.005 322 S CB -0.016 63.270 63.200 0.144 0.000 0.909 322 S HN 0.345 nan 8.310 nan 0.000 0.555 323 F N 0.214 120.223 119.950 0.098 0.000 2.269 323 F HA 0.173 4.700 4.527 0.000 0.000 0.301 323 F C 0.535 176.422 175.800 0.145 0.000 1.082 323 F CA 0.310 58.388 58.000 0.130 0.000 1.360 323 F CB -0.682 38.388 39.000 0.118 0.000 1.041 323 F HN 0.708 nan 8.300 nan 0.000 0.512 324 K N -0.153 119.935 120.400 -0.521 0.000 2.522 324 K HA 0.770 5.090 4.320 0.000 0.000 0.275 324 K C -0.911 175.567 176.600 -0.202 0.000 1.006 324 K CA -0.766 55.285 56.287 -0.393 0.000 0.890 324 K CB 1.283 33.416 32.500 -0.612 0.000 1.475 324 K HN -0.006 nan 8.250 nan 0.000 0.441 325 A N -0.059 122.690 122.820 -0.118 0.000 2.386 325 A HA 0.500 4.820 4.320 0.000 0.000 0.246 325 A C 1.244 178.765 177.584 -0.105 0.000 1.089 325 A CA 0.764 52.752 52.037 -0.083 0.000 0.790 325 A CB -0.939 18.022 19.000 -0.066 0.000 1.042 325 A HN 1.446 nan 8.150 nan 0.000 0.497 326 G N -1.165 107.582 108.800 -0.089 0.000 2.184 326 G HA2 -0.116 3.844 3.960 0.000 0.000 0.264 326 G HA3 -0.116 3.844 3.960 0.000 0.000 0.264 326 G C 0.511 175.371 174.900 -0.066 0.000 0.975 326 G CA 1.428 46.478 45.100 -0.083 0.000 0.642 326 G HN 2.013 nan 8.290 nan 0.000 0.536 327 T N -1.087 113.436 114.554 -0.051 0.000 2.841 327 T HA 0.549 4.899 4.350 0.000 0.000 0.296 327 T C 0.451 175.173 174.700 0.037 0.000 1.166 327 T CA 0.528 62.630 62.100 0.003 0.000 1.007 327 T CB 1.661 70.557 68.868 0.046 0.000 1.253 327 T HN 0.245 nan 8.240 nan 0.000 0.511 328 D N 0.400 120.842 120.400 0.070 0.000 2.407 328 D HA 0.060 4.700 4.640 0.000 0.000 0.208 328 D C 0.096 176.456 176.300 0.099 0.000 1.083 328 D CA -0.243 53.803 54.000 0.077 0.000 0.844 328 D CB -0.004 40.841 40.800 0.075 0.000 0.967 328 D HN 0.440 nan 8.370 nan 0.000 0.506 329 D N 1.185 121.673 120.400 0.147 0.000 2.502 329 D HA -0.036 4.604 4.640 0.000 0.000 0.249 329 D C 0.982 177.366 176.300 0.141 0.000 1.188 329 D CA 0.115 54.184 54.000 0.115 0.000 0.890 329 D CB 0.803 41.695 40.800 0.154 0.000 1.140 329 D HN 0.157 nan 8.370 nan 0.000 0.505 330 L N 3.379 124.591 121.223 -0.019 0.000 2.585 330 L HA 0.187 4.527 4.340 0.000 0.000 0.226 330 L C 1.262 178.095 176.870 -0.061 0.000 1.113 330 L CA -0.220 54.626 54.840 0.011 0.000 0.876 330 L CB 0.008 42.069 42.059 0.003 0.000 1.072 330 L HN 0.147 nan 8.230 nan 0.000 0.468 331 R N 1.802 122.186 120.500 -0.194 0.000 2.485 331 R HA -0.090 4.250 4.340 0.000 0.000 0.304 331 R C 0.180 176.408 176.300 -0.120 0.000 0.934 331 R CA 0.366 56.350 56.100 -0.194 0.000 1.102 331 R CB -0.230 29.928 30.300 -0.237 0.000 0.906 331 R HN 0.189 nan 8.270 nan 0.000 0.407 332 E N 0.401 120.585 120.200 -0.027 0.000 2.294 332 E HA -0.254 4.096 4.350 0.000 0.000 0.228 332 E C -0.629 175.999 176.600 0.046 0.000 1.253 332 E CA 0.763 57.169 56.400 0.009 0.000 0.716 332 E CB -0.694 28.998 29.700 -0.014 0.000 1.184 332 E HN 0.526 nan 8.360 nan 0.000 0.374 333 S N 0.133 115.890 115.700 0.096 0.000 2.481 333 S HA 0.235 4.705 4.470 0.000 0.000 0.276 333 S C -1.311 173.394 174.600 0.176 0.000 1.247 333 S CA -1.489 56.821 58.200 0.184 0.000 1.053 333 S CB 1.122 64.453 63.200 0.218 0.000 0.925 333 S HN -0.103 nan 8.310 nan 0.000 0.491 334 P HA -0.122 nan 4.420 nan 0.000 0.216 334 P C 1.335 178.869 177.300 0.389 0.000 1.150 334 P CA 0.730 63.931 63.100 0.169 0.000 0.843 334 P CB 0.082 31.792 31.700 0.017 0.000 0.787 335 L N -1.243 120.217 121.223 0.395 0.000 2.093 335 L HA -0.099 4.241 4.340 0.000 0.000 0.208 335 L C 2.451 179.440 176.870 0.198 0.000 1.085 335 L CA 1.496 56.510 54.840 0.288 0.000 0.755 335 L CB -1.814 40.372 42.059 0.211 0.000 0.904 335 L HN -0.106 nan 8.230 nan 0.000 0.435 336 V N -0.456 119.565 119.914 0.178 0.000 2.343 336 V HA -0.291 3.829 4.120 0.000 0.000 0.247 336 V C 2.578 178.748 176.094 0.127 0.000 1.051 336 V CA 1.636 64.017 62.300 0.136 0.000 1.036 336 V CB -0.358 31.548 31.823 0.138 0.000 0.654 336 V HN 0.454 nan 8.190 nan 0.000 0.451 337 E N -0.293 119.986 120.200 0.132 0.000 2.023 337 E HA -0.271 4.079 4.350 0.000 0.000 0.196 337 E C 2.179 178.845 176.600 0.110 0.000 1.003 337 E CA 1.619 58.079 56.400 0.100 0.000 0.809 337 E CB -0.256 29.486 29.700 0.070 0.000 0.755 337 E HN 0.349 nan 8.360 nan 0.000 0.449 338 L N 0.981 122.306 121.223 0.169 0.000 2.010 338 L HA -0.305 4.035 4.340 0.000 0.000 0.219 338 L C 2.208 179.159 176.870 0.135 0.000 1.077 338 L CA 2.530 57.478 54.840 0.180 0.000 0.773 338 L CB -1.134 41.050 42.059 0.207 0.000 0.892 338 L HN 0.253 nan 8.230 nan 0.000 0.436 339 A N -1.111 121.780 122.820 0.119 0.000 1.859 339 A HA -0.202 4.118 4.320 0.000 0.000 0.217 339 A C 1.405 179.058 177.584 0.115 0.000 1.198 339 A CA 1.410 53.508 52.037 0.102 0.000 0.629 339 A CB -0.791 18.259 19.000 0.083 0.000 0.830 339 A HN 0.619 nan 8.150 nan 0.000 0.446 343 I N 1.037 121.718 120.570 0.186 0.000 2.252 343 I HA -0.135 4.035 4.170 0.000 0.000 0.245 343 I C 2.405 178.618 176.117 0.160 0.000 1.102 343 I CA 1.938 63.345 61.300 0.178 0.000 1.385 343 I CB -0.565 37.541 38.000 0.176 0.000 1.064 343 I HN 0.380 nan 8.210 nan 0.000 0.414 344 G N 0.803 109.679 108.800 0.127 0.000 2.470 344 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 344 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 344 G C 1.547 176.525 174.900 0.129 0.000 1.121 344 G CA 0.489 45.642 45.100 0.088 0.000 0.766 344 G HN 0.169 nan 8.290 nan 0.000 0.553 345 K N 0.352 120.894 120.400 0.235 0.000 2.437 345 K HA 0.188 4.508 4.320 0.000 0.000 0.205 345 K C 1.333 178.116 176.600 0.305 0.000 1.026 345 K CA 0.272 56.762 56.287 0.338 0.000 1.153 345 K CB 0.221 33.075 32.500 0.590 0.000 0.863 345 K HN 0.272 nan 8.250 nan 0.000 0.502 346 G N 1.729 110.650 108.800 0.202 0.000 2.273 346 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 346 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 346 G C -0.446 174.474 174.900 0.034 0.000 1.047 346 G CA 0.209 45.362 45.100 0.090 0.000 0.869 346 G HN 0.257 nan 8.290 nan 0.000 0.502 347 Y N -0.455 119.886 120.300 0.067 0.000 2.310 347 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 347 Y C 0.923 176.850 175.900 0.045 0.000 1.151 347 Y CA -0.854 57.277 58.100 0.052 0.000 1.195 347 Y CB 1.156 39.652 38.460 0.060 0.000 1.210 347 Y HN 0.262 nan 8.280 nan 0.000 0.483 348 E N 3.721 124.008 120.200 0.145 0.000 1.932 348 E HA 0.211 4.561 4.350 0.000 0.000 0.275 348 E C -1.555 175.112 176.600 0.112 0.000 1.159 348 E CA -0.480 55.978 56.400 0.097 0.000 0.905 348 E CB 0.140 29.869 29.700 0.049 0.000 1.059 348 E HN 0.441 nan 8.360 nan 0.000 0.400 349 L N 5.491 126.780 121.223 0.110 0.000 2.287 349 L HA 0.382 4.722 4.340 0.000 0.000 0.287 349 L C -0.801 176.110 176.870 0.069 0.000 1.022 349 L CA -0.303 54.593 54.840 0.094 0.000 0.814 349 L CB 0.982 43.103 42.059 0.104 0.000 1.217 349 L HN 0.390 nan 8.230 nan 0.000 0.420 350 R N 6.037 126.571 120.500 0.056 0.000 2.460 350 R HA 0.666 5.006 4.340 0.000 0.000 0.303 350 R C -1.077 175.262 176.300 0.065 0.000 0.968 350 R CA -0.741 55.393 56.100 0.056 0.000 0.889 350 R CB 1.790 32.115 30.300 0.042 0.000 1.123 350 R HN 0.621 nan 8.270 nan 0.000 0.455 351 I N 2.165 122.788 120.570 0.089 0.000 2.646 351 I HA 0.447 4.617 4.170 0.000 0.000 0.299 351 I C -0.976 175.258 176.117 0.196 0.000 1.036 351 I CA -0.930 60.437 61.300 0.112 0.000 1.074 351 I CB 1.870 39.919 38.000 0.081 0.000 1.258 351 I HN 0.423 nan 8.210 nan 0.000 0.430 352 F N 4.604 124.576 119.950 0.036 0.000 2.565 352 F HA 0.616 5.143 4.527 0.000 0.000 0.313 352 F C -1.278 174.605 175.800 0.138 0.000 1.091 352 F CA -0.389 57.657 58.000 0.076 0.000 0.915 352 F CB 1.600 40.638 39.000 0.063 0.000 1.208 352 F HN 0.411 nan 8.300 nan 0.000 0.453 353 D N 4.964 124.867 120.400 -0.828 0.000 2.115 353 D HA 0.081 4.721 4.640 0.000 0.000 0.161 353 D C 0.094 176.069 176.300 -0.542 0.000 1.181 353 D CA -0.234 53.451 54.000 -0.525 0.000 0.868 353 D CB 1.080 41.798 40.800 -0.136 0.000 2.440 353 D HN 0.853 nan 8.370 nan 0.000 0.502 354 R N 2.579 122.765 120.500 -0.523 0.000 2.148 354 R HA 0.013 4.353 4.340 0.000 0.000 0.223 354 R C 0.867 177.117 176.300 -0.085 0.000 1.088 354 R CA 0.634 56.579 56.100 -0.258 0.000 0.985 354 R CB -0.046 30.170 30.300 -0.140 0.000 0.880 354 R HN 0.173 nan 8.270 nan 0.000 0.451 355 N N 1.272 119.923 118.700 -0.082 0.000 2.135 355 N HA -0.091 4.649 4.740 0.000 0.000 0.186 355 N C 2.000 177.542 175.510 0.053 0.000 1.027 355 N CA 1.485 54.528 53.050 -0.012 0.000 0.849 355 N CB -0.219 38.250 38.487 -0.030 0.000 1.002 355 N HN 0.060 nan 8.380 nan 0.000 0.425 356 V N 1.807 121.731 119.914 0.016 0.000 2.287 356 V HA -0.215 3.905 4.120 0.000 0.000 0.248 356 V C 2.457 178.580 176.094 0.048 0.000 1.053 356 V CA 1.700 64.024 62.300 0.040 0.000 1.027 356 V CB -0.599 31.239 31.823 0.025 0.000 0.646 356 V HN 0.209 nan 8.190 nan 0.000 0.447 357 E N -0.308 119.904 120.200 0.019 0.000 2.049 357 E HA -0.284 4.066 4.350 0.000 0.000 0.198 357 E C 2.083 178.721 176.600 0.064 0.000 1.007 357 E CA 1.987 58.404 56.400 0.029 0.000 0.809 357 E CB -0.559 29.146 29.700 0.008 0.000 0.749 357 E HN 0.673 nan 8.360 nan 0.000 0.450 358 Y N 0.235 120.521 120.300 -0.022 0.000 2.165 358 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 358 Y C 2.014 177.913 175.900 -0.001 0.000 1.155 358 Y CA 1.948 60.043 58.100 -0.009 0.000 1.164 358 Y CB -0.621 37.831 38.460 -0.014 0.000 0.978 358 Y HN 0.129 nan 8.280 nan 0.000 0.513 359 A N 1.354 124.283 122.820 0.182 0.000 1.933 359 A HA -0.206 4.114 4.320 0.000 0.000 0.218 359 A C 2.093 179.681 177.584 0.006 0.000 1.175 359 A CA 1.660 53.762 52.037 0.108 0.000 0.628 359 A CB -0.780 18.290 19.000 0.116 0.000 0.814 359 A HN 0.632 nan 8.150 nan 0.000 0.444 360 R N -0.323 120.177 120.500 0.001 0.000 2.391 360 R HA 0.201 4.541 4.340 0.000 0.000 0.225 360 R C 0.178 176.448 176.300 -0.050 0.000 1.079 360 R CA 0.943 57.039 56.100 -0.008 0.000 1.147 360 R CB -0.206 30.101 30.300 0.012 0.000 1.103 360 R HN 0.308 nan 8.270 nan 0.000 0.499 361 V N -1.546 118.297 119.914 -0.119 0.000 3.141 361 V HA 0.176 4.296 4.120 0.000 0.000 0.225 361 V C 0.497 176.469 176.094 -0.203 0.000 1.352 361 V CA 0.995 63.199 62.300 -0.160 0.000 1.316 361 V CB 0.309 32.004 31.823 -0.214 0.000 1.126 361 V HN 0.555 nan 8.190 nan 0.000 0.493 362 H N -0.501 118.373 119.070 -0.327 0.000 2.762 362 H HA 0.843 5.399 4.556 0.000 0.000 0.310 362 H C 0.169 175.444 175.328 -0.087 0.000 1.004 362 H CA -0.174 55.719 56.048 -0.259 0.000 1.267 362 H CB 1.156 30.639 29.762 -0.465 0.000 1.437 362 H HN 0.826 nan 8.280 nan 0.000 0.498 363 G N -0.936 107.852 108.800 -0.020 0.000 2.320 363 G HA2 0.567 4.527 3.960 0.000 0.000 0.297 363 G HA3 0.567 4.527 3.960 0.000 0.000 0.297 363 G C 0.398 175.310 174.900 0.021 0.000 1.344 363 G CA -0.049 45.068 45.100 0.029 0.000 0.851 363 G HN 1.443 nan 8.290 nan 0.000 0.567 364 A N -1.556 121.281 122.820 0.029 0.000 2.343 364 A HA 0.556 4.876 4.320 0.000 0.000 0.223 364 A C 1.599 179.202 177.584 0.032 0.000 1.214 364 A CA 1.557 53.609 52.037 0.025 0.000 0.900 364 A CB -0.464 18.549 19.000 0.022 0.000 0.942 364 A HN 2.010 nan 8.150 nan 0.000 0.507 365 N N 1.192 119.913 118.700 0.035 0.000 2.376 365 N HA 0.160 4.900 4.740 0.000 0.000 0.249 365 N C 1.114 176.672 175.510 0.080 0.000 1.140 365 N CA 0.322 53.401 53.050 0.047 0.000 0.870 365 N CB -0.715 37.776 38.487 0.006 0.000 1.124 365 N HN 0.716 nan 8.380 nan 0.000 0.505 366 K N -1.953 118.484 120.400 0.063 0.000 2.365 366 K HA 0.073 4.393 4.320 0.000 0.000 0.197 366 K C 1.846 178.490 176.600 0.073 0.000 1.042 366 K CA 1.160 57.483 56.287 0.060 0.000 0.987 366 K CB -0.094 32.422 32.500 0.027 0.000 0.779 366 K HN 0.326 nan 8.250 nan 0.000 0.484 367 E N 1.868 122.117 120.200 0.081 0.000 2.028 367 E HA -0.222 4.128 4.350 0.000 0.000 0.191 367 E C 1.743 178.405 176.600 0.102 0.000 0.988 367 E CA 1.373 57.817 56.400 0.075 0.000 0.799 367 E CB -1.230 28.511 29.700 0.069 0.000 0.755 367 E HN 0.548 nan 8.360 nan 0.000 0.447 368 Y N 0.753 121.061 120.300 0.013 0.000 2.151 368 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 368 Y C 2.292 178.200 175.900 0.013 0.000 1.166 368 Y CA 2.073 60.182 58.100 0.015 0.000 1.163 368 Y CB -0.281 38.188 38.460 0.016 0.000 0.974 368 Y HN 0.230 nan 8.280 nan 0.000 0.511 369 I N 0.164 120.896 120.570 0.270 0.000 2.179 369 I HA -0.268 3.902 4.170 0.000 0.000 0.242 369 I C 2.649 178.790 176.117 0.039 0.000 1.088 369 I CA 1.909 63.308 61.300 0.164 0.000 1.357 369 I CB -0.715 37.365 38.000 0.134 0.000 1.051 369 I HN 0.477 nan 8.210 nan 0.000 0.409 370 E N -0.090 120.128 120.200 0.030 0.000 2.216 370 E HA 0.052 4.402 4.350 0.000 0.000 0.192 370 E C 2.069 178.662 176.600 -0.012 0.000 0.973 370 E CA 1.157 57.561 56.400 0.008 0.000 0.851 370 E CB -0.575 29.134 29.700 0.015 0.000 0.804 370 E HN 0.640 nan 8.360 nan 0.000 0.477 371 S N -0.049 115.637 115.700 -0.025 0.000 2.502 371 S HA 0.335 4.805 4.470 0.000 0.000 0.228 371 S C 2.376 176.923 174.600 -0.087 0.000 1.061 371 S CA 1.375 59.553 58.200 -0.036 0.000 0.935 371 S CB -0.053 63.137 63.200 -0.016 0.000 0.809 371 S HN 0.588 nan 8.310 nan 0.000 0.510 372 K N 0.407 120.690 120.400 -0.196 0.000 2.098 372 K HA 0.632 4.952 4.320 0.000 0.000 0.203 372 K C 1.220 177.629 176.600 -0.318 0.000 1.051 372 K CA 1.400 57.480 56.287 -0.346 0.000 0.957 372 K CB -1.142 30.924 32.500 -0.723 0.000 0.738 372 K HN 1.216 nan 8.250 nan 0.000 0.447 373 I N 0.464 120.833 120.570 -0.334 0.000 2.944 373 I HA 0.438 4.608 4.170 0.000 0.000 0.334 373 I C -2.084 173.908 176.117 -0.208 0.000 1.420 373 I CA -1.102 60.051 61.300 -0.244 0.000 0.856 373 I CB 0.936 38.748 38.000 -0.315 0.000 2.091 373 I HN 0.059 nan 8.210 nan 0.000 0.571 374 P HA -0.158 nan 4.420 nan 0.000 0.220 374 P C 1.469 178.773 177.300 0.006 0.000 1.148 374 P CA 2.004 65.100 63.100 -0.007 0.000 0.803 374 P CB -0.158 31.566 31.700 0.039 0.000 0.782 375 H N -1.888 117.178 119.070 -0.006 0.000 2.559 375 H HA 0.105 4.661 4.556 0.000 0.000 0.273 375 H C 1.187 176.531 175.328 0.026 0.000 1.000 375 H CA 0.599 56.654 56.048 0.010 0.000 1.195 375 H CB -0.849 28.917 29.762 0.008 0.000 1.368 375 H HN 0.023 nan 8.280 nan 0.000 0.592 376 V N 0.988 120.661 119.914 -0.401 0.000 2.721 376 V HA -0.135 3.985 4.120 0.000 0.000 0.236 376 V C 2.824 178.869 176.094 -0.082 0.000 1.116 376 V CA 1.267 63.427 62.300 -0.234 0.000 1.148 376 V CB -0.128 31.519 31.823 -0.294 0.000 0.886 376 V HN 0.553 nan 8.190 nan 0.000 0.490 377 S N 1.715 117.370 115.700 -0.075 0.000 2.400 377 S HA -0.205 4.265 4.470 0.000 0.000 0.232 377 S C 2.009 176.612 174.600 0.004 0.000 1.025 377 S CA 1.921 60.113 58.200 -0.013 0.000 0.993 377 S CB -0.752 62.447 63.200 -0.001 0.000 0.808 377 S HN 0.722 nan 8.310 nan 0.000 0.478 378 S N 0.199 115.900 115.700 0.002 0.000 2.595 378 S HA 0.137 4.607 4.470 0.000 0.000 0.235 378 S C 1.151 175.770 174.600 0.031 0.000 0.974 378 S CA 0.235 58.447 58.200 0.021 0.000 0.942 378 S CB -0.339 62.879 63.200 0.029 0.000 0.766 378 S HN 0.392 nan 8.310 nan 0.000 0.536 379 L N 0.707 121.948 121.223 0.031 0.000 2.808 379 L HA 0.551 4.891 4.340 0.000 0.000 0.246 379 L C 0.172 177.075 176.870 0.054 0.000 1.153 379 L CA -0.088 54.779 54.840 0.044 0.000 0.956 379 L CB -0.313 41.774 42.059 0.047 0.000 1.270 379 L HN 0.361 nan 8.230 nan 0.000 0.528 380 L N -0.293 120.960 121.223 0.049 0.000 2.426 380 L HA 0.252 4.592 4.340 0.000 0.000 0.271 380 L C -0.318 176.601 176.870 0.082 0.000 1.169 380 L CA -0.083 54.794 54.840 0.062 0.000 0.836 380 L CB 1.053 43.136 42.059 0.040 0.000 1.112 380 L HN -0.267 nan 8.230 nan 0.000 0.465 381 V N 2.151 122.143 119.914 0.130 0.000 2.531 381 V HA 0.289 4.409 4.120 0.000 0.000 0.301 381 V C 0.909 177.140 176.094 0.230 0.000 1.034 381 V CA 0.024 62.414 62.300 0.151 0.000 0.865 381 V CB 1.509 33.418 31.823 0.143 0.000 0.995 381 V HN 0.994 nan 8.190 nan 0.000 0.424 382 S N 2.715 118.519 115.700 0.174 0.000 2.453 382 S HA -0.032 4.438 4.470 0.000 0.000 0.231 382 S C 0.736 175.510 174.600 0.290 0.000 1.005 382 S CA 1.121 59.441 58.200 0.199 0.000 0.949 382 S CB -0.108 63.164 63.200 0.120 0.000 0.774 382 S HN 0.898 nan 8.310 nan 0.000 0.510 383 D N -0.060 120.467 120.400 0.212 0.000 2.381 383 D HA 0.432 5.072 4.640 0.000 0.000 0.235 383 D C 0.912 177.187 176.300 -0.042 0.000 1.068 383 D CA -0.648 53.419 54.000 0.111 0.000 0.832 383 D CB 0.956 41.786 40.800 0.050 0.000 1.101 383 D HN -0.025 nan 8.370 nan 0.000 0.515 384 L N 4.129 125.173 121.223 -0.299 0.000 2.013 384 L HA -0.159 4.181 4.340 0.000 0.000 0.212 384 L C 1.208 177.865 176.870 -0.355 0.000 1.073 384 L CA 2.024 56.425 54.840 -0.732 0.000 0.753 384 L CB -0.440 41.119 42.059 -0.833 0.000 0.890 384 L HN 0.585 nan 8.230 nan 0.000 0.432 385 D N -1.017 119.262 120.400 -0.201 0.000 2.178 385 D HA -0.210 4.430 4.640 0.000 0.000 0.202 385 D C 1.890 178.133 176.300 -0.095 0.000 0.974 385 D CA 1.257 55.178 54.000 -0.132 0.000 0.841 385 D CB 0.047 40.795 40.800 -0.087 0.000 0.953 385 D HN 0.510 nan 8.370 nan 0.000 0.478 386 E N 1.685 121.844 120.200 -0.070 0.000 2.118 386 E HA -0.146 4.204 4.350 0.000 0.000 0.195 386 E C 2.046 178.621 176.600 -0.042 0.000 0.992 386 E CA 0.886 57.264 56.400 -0.037 0.000 0.804 386 E CB -0.309 29.386 29.700 -0.009 0.000 0.741 386 E HN 0.040 nan 8.360 nan 0.000 0.458 387 V N 0.008 119.885 119.914 -0.062 0.000 2.307 387 V HA -0.235 3.885 4.120 0.000 0.000 0.245 387 V C 2.470 178.514 176.094 -0.082 0.000 1.045 387 V CA 1.532 63.798 62.300 -0.057 0.000 1.024 387 V CB -0.544 31.240 31.823 -0.065 0.000 0.651 387 V HN 0.207 nan 8.190 nan 0.000 0.449 388 V N 0.658 120.499 119.914 -0.122 0.000 2.219 388 V HA -0.327 3.793 4.120 0.000 0.000 0.248 388 V C 2.787 178.832 176.094 -0.080 0.000 1.053 388 V CA 2.397 64.627 62.300 -0.117 0.000 1.009 388 V CB -1.497 30.247 31.823 -0.132 0.000 0.636 388 V HN 0.551 nan 8.190 nan 0.000 0.445 389 A N -0.205 122.574 122.820 -0.068 0.000 1.903 389 A HA -0.267 4.053 4.320 0.000 0.000 0.219 389 A C 2.397 179.958 177.584 -0.038 0.000 1.191 389 A CA 2.652 54.660 52.037 -0.049 0.000 0.638 389 A CB -0.876 18.099 19.000 -0.041 0.000 0.823 389 A HN 0.544 nan 8.150 nan 0.000 0.451 390 S N -0.234 115.446 115.700 -0.033 0.000 2.481 390 S HA 0.061 4.531 4.470 0.000 0.000 0.231 390 S C 0.881 175.470 174.600 -0.019 0.000 0.996 390 S CA 0.561 58.748 58.200 -0.020 0.000 0.942 390 S CB -0.129 63.065 63.200 -0.010 0.000 0.768 390 S HN 0.557 nan 8.310 nan 0.000 0.520 391 S N 1.332 117.014 115.700 -0.031 0.000 2.651 391 S HA 0.357 4.827 4.470 0.000 0.000 0.291 391 S C 0.144 174.722 174.600 -0.037 0.000 1.141 391 S CA -0.795 57.388 58.200 -0.028 0.000 1.027 391 S CB 1.162 64.338 63.200 -0.039 0.000 1.043 391 S HN 0.127 nan 8.310 nan 0.000 0.530 392 D N 0.176 120.558 120.400 -0.030 0.000 2.394 392 D HA 0.172 4.812 4.640 0.000 0.000 0.226 392 D C -0.056 176.201 176.300 -0.072 0.000 0.990 392 D CA 0.641 54.614 54.000 -0.044 0.000 0.902 392 D CB 0.329 41.114 40.800 -0.024 0.000 1.038 392 D HN 0.216 nan 8.370 nan 0.000 0.499 393 V N 1.908 121.788 119.914 -0.058 0.000 2.495 393 V HA 0.373 4.493 4.120 0.000 0.000 0.298 393 V C -0.467 175.578 176.094 -0.081 0.000 1.031 393 V CA -0.659 61.592 62.300 -0.081 0.000 0.871 393 V CB 2.235 34.039 31.823 -0.031 0.000 0.988 393 V HN -0.041 nan 8.190 nan 0.000 0.432 394 L N 5.491 126.650 121.223 -0.108 0.000 2.313 394 L HA 0.634 4.974 4.340 0.000 0.000 0.283 394 L C -0.699 176.089 176.870 -0.138 0.000 1.013 394 L CA -0.812 53.949 54.840 -0.132 0.000 0.816 394 L CB 2.033 43.996 42.059 -0.160 0.000 1.236 394 L HN 0.323 nan 8.230 nan 0.000 0.419 395 V N 4.763 124.586 119.914 -0.151 0.000 2.328 395 V HA 0.235 4.355 4.120 0.000 0.000 0.278 395 V C 0.089 176.076 176.094 -0.178 0.000 1.021 395 V CA -0.594 61.620 62.300 -0.143 0.000 0.838 395 V CB 1.579 33.328 31.823 -0.123 0.000 0.999 395 V HN 0.421 nan 8.190 nan 0.000 0.447 396 L N 5.318 126.472 121.223 -0.115 0.000 2.462 396 L HA 0.281 4.621 4.340 0.000 0.000 0.283 396 L C 1.501 178.433 176.870 0.103 0.000 1.166 396 L CA 0.724 55.555 54.840 -0.014 0.000 0.964 396 L CB -0.152 42.035 42.059 0.214 0.000 1.294 396 L HN 0.756 nan 8.230 nan 0.000 0.449 397 G N 3.781 112.631 108.800 0.083 0.000 2.396 397 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 397 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 397 G C 0.646 175.667 174.900 0.202 0.000 1.166 397 G CA 0.312 45.457 45.100 0.075 0.000 0.793 397 G HN 0.647 nan 8.290 nan 0.000 0.533 398 N N -1.879 117.039 118.700 0.363 0.000 3.102 398 N HA 0.448 5.188 4.740 0.000 0.000 0.299 398 N C 0.307 176.039 175.510 0.370 0.000 1.482 398 N CA -0.248 52.977 53.050 0.292 0.000 0.785 398 N CB 0.625 39.223 38.487 0.186 0.000 1.680 398 N HN -0.028 nan 8.380 nan 0.000 0.594 399 G N -0.819 108.077 108.800 0.160 0.000 3.471 399 G HA2 0.036 3.996 3.960 0.000 0.000 0.254 399 G HA3 0.036 3.996 3.960 0.000 0.000 0.254 399 G C -0.494 174.452 174.900 0.078 0.000 1.199 399 G CA -0.223 44.937 45.100 0.101 0.000 1.683 399 G HN 0.610 nan 8.290 nan 0.000 0.625 400 D N 0.435 120.820 120.400 -0.025 0.000 2.348 400 D HA 0.309 4.949 4.640 0.000 0.000 0.253 400 D C 1.537 177.667 176.300 -0.284 0.000 1.161 400 D CA 0.411 54.181 54.000 -0.383 0.000 0.876 400 D CB 1.124 41.330 40.800 -0.990 0.000 1.160 400 D HN 0.333 nan 8.370 nan 0.000 0.459 401 E N 4.086 124.205 120.200 -0.135 0.000 2.085 401 E HA -0.175 4.175 4.350 0.000 0.000 0.194 401 E C 2.251 178.805 176.600 -0.076 0.000 0.994 401 E CA 1.255 57.639 56.400 -0.027 0.000 0.801 401 E CB -0.876 28.809 29.700 -0.025 0.000 0.743 401 E HN 0.715 nan 8.360 nan 0.000 0.453 402 L N -0.817 120.303 121.223 -0.173 0.000 2.197 402 L HA -0.157 4.183 4.340 0.000 0.000 0.215 402 L C 2.374 179.258 176.870 0.023 0.000 1.095 402 L CA 1.221 56.016 54.840 -0.076 0.000 0.764 402 L CB -0.556 41.494 42.059 -0.016 0.000 0.897 402 L HN 0.296 nan 8.230 nan 0.000 0.436 403 F N -1.214 118.671 119.950 -0.108 0.000 2.748 403 F HA -0.035 4.492 4.527 0.000 0.000 0.299 403 F C 2.232 177.785 175.800 -0.411 0.000 1.154 403 F CA -0.148 57.654 58.000 -0.330 0.000 1.446 403 F CB -1.451 37.190 39.000 -0.599 0.000 1.112 403 F HN -0.168 nan 8.300 nan 0.000 0.584 404 V N 0.850 120.729 119.914 -0.060 0.000 2.255 404 V HA -0.318 3.802 4.120 0.000 0.000 0.247 404 V C 2.530 178.612 176.094 -0.020 0.000 1.051 404 V CA 2.381 64.679 62.300 -0.002 0.000 1.018 404 V CB -1.518 30.362 31.823 0.094 0.000 0.641 404 V HN 0.437 nan 8.190 nan 0.000 0.445 405 D N -0.270 120.121 120.400 -0.014 0.000 2.133 405 D HA -0.239 4.401 4.640 0.000 0.000 0.192 405 D C 2.181 178.457 176.300 -0.039 0.000 1.001 405 D CA 1.821 55.810 54.000 -0.019 0.000 0.844 405 D CB -0.446 40.343 40.800 -0.017 0.000 0.944 405 D HN 0.338 nan 8.370 nan 0.000 0.447 406 L N 0.325 121.510 121.223 -0.064 0.000 2.081 406 L HA -0.125 4.215 4.340 0.000 0.000 0.212 406 L C 2.891 179.711 176.870 -0.083 0.000 1.080 406 L CA 2.562 57.347 54.840 -0.092 0.000 0.754 406 L CB -0.215 41.757 42.059 -0.145 0.000 0.893 406 L HN 0.434 nan 8.230 nan 0.000 0.433 407 V N -1.409 118.457 119.914 -0.079 0.000 2.878 407 V HA -0.092 4.028 4.120 0.000 0.000 0.250 407 V C 1.994 178.088 176.094 -0.000 0.000 1.075 407 V CA 1.319 63.600 62.300 -0.031 0.000 1.096 407 V CB -0.362 31.464 31.823 0.005 0.000 0.724 407 V HN 0.436 nan 8.190 nan 0.000 0.467 408 N N 1.772 120.470 118.700 -0.003 0.000 2.250 408 N HA 0.081 4.821 4.740 0.000 0.000 0.181 408 N C 1.035 176.544 175.510 -0.001 0.000 1.017 408 N CA 1.770 54.823 53.050 0.005 0.000 0.866 408 N CB -0.220 38.270 38.487 0.005 0.000 0.985 408 N HN 0.715 nan 8.380 nan 0.000 0.429 409 K N 0.967 121.359 120.400 -0.013 0.000 2.687 409 K HA 0.405 4.725 4.320 0.000 0.000 0.197 409 K C -0.602 175.982 176.600 -0.028 0.000 1.049 409 K CA -0.559 55.719 56.287 -0.016 0.000 1.030 409 K CB -0.314 32.177 32.500 -0.015 0.000 1.261 409 K HN -0.049 nan 8.250 nan 0.000 0.565 410 T N 4.245 118.782 114.554 -0.028 0.000 2.780 410 T HA 0.432 4.782 4.350 0.000 0.000 0.294 410 T C -2.071 172.606 174.700 -0.039 0.000 0.949 410 T CA -1.019 61.056 62.100 -0.041 0.000 1.074 410 T CB 0.903 69.746 68.868 -0.041 0.000 0.910 410 T HN 0.469 nan 8.240 nan 0.000 0.501 411 P HA 0.104 nan 4.420 nan 0.000 0.266 411 P C 0.217 177.493 177.300 -0.041 0.000 1.193 411 P CA -0.294 62.780 63.100 -0.042 0.000 0.770 411 P CB 0.337 32.007 31.700 -0.049 0.000 0.836 412 S N 1.295 116.974 115.700 -0.034 0.000 2.580 412 S HA 0.348 4.818 4.470 0.000 0.000 0.266 412 S C 1.438 176.015 174.600 -0.040 0.000 1.354 412 S CA 0.306 58.486 58.200 -0.033 0.000 1.008 412 S CB -0.080 63.104 63.200 -0.026 0.000 0.898 412 S HN 1.015 nan 8.310 nan 0.000 0.555 413 G N 0.635 109.410 108.800 -0.041 0.000 2.245 413 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 413 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 413 G C 0.125 174.988 174.900 -0.061 0.000 0.985 413 G CA 0.643 45.715 45.100 -0.046 0.000 0.625 413 G HN 0.796 nan 8.290 nan 0.000 0.536 414 K N 0.320 120.680 120.400 -0.068 0.000 2.107 414 K HA 0.659 4.979 4.320 0.000 0.000 0.251 414 K C 0.288 176.820 176.600 -0.112 0.000 1.012 414 K CA -0.195 56.040 56.287 -0.086 0.000 0.920 414 K CB 0.827 33.277 32.500 -0.083 0.000 1.033 414 K HN 0.152 nan 8.250 nan 0.000 0.478 415 K N 1.328 121.641 120.400 -0.145 0.000 2.427 415 K HA 0.408 4.728 4.320 0.000 0.000 0.252 415 K C -0.920 175.583 176.600 -0.162 0.000 0.931 415 K CA -1.052 55.112 56.287 -0.205 0.000 0.793 415 K CB 1.686 33.956 32.500 -0.383 0.000 1.211 415 K HN 0.201 nan 8.250 nan 0.000 0.426 416 L N 2.296 123.443 121.223 -0.126 0.000 2.322 416 L HA 0.443 4.783 4.340 0.000 0.000 0.281 416 L C -0.694 176.143 176.870 -0.055 0.000 1.014 416 L CA -0.808 53.984 54.840 -0.080 0.000 0.815 416 L CB 1.888 43.924 42.059 -0.037 0.000 1.247 416 L HN 0.256 nan 8.230 nan 0.000 0.421 417 V N 2.970 122.852 119.914 -0.053 0.000 2.376 417 V HA 0.339 4.459 4.120 0.000 0.000 0.287 417 V C -0.745 175.327 176.094 -0.037 0.000 1.015 417 V CA -0.782 61.486 62.300 -0.053 0.000 0.834 417 V CB 1.596 33.382 31.823 -0.062 0.000 1.001 417 V HN 0.618 nan 8.190 nan 0.000 0.428 418 D N 4.385 124.780 120.400 -0.008 0.000 2.359 418 D HA 0.376 5.016 4.640 0.000 0.000 0.230 418 D C 0.597 176.932 176.300 0.059 0.000 1.118 418 D CA -0.186 53.902 54.000 0.147 0.000 0.844 418 D CB 1.596 42.641 40.800 0.407 0.000 1.059 418 D HN 0.430 nan 8.370 nan 0.000 0.493 419 L N 3.314 124.587 121.223 0.082 0.000 2.607 419 L HA 0.096 4.436 4.340 0.000 0.000 0.228 419 L C 1.655 178.668 176.870 0.238 0.000 1.123 419 L CA -0.045 54.812 54.840 0.028 0.000 0.890 419 L CB 0.401 42.298 42.059 -0.269 0.000 1.103 419 L HN 0.368 nan 8.230 nan 0.000 0.468 420 V N -3.321 116.790 119.914 0.328 0.000 3.480 420 V HA 0.538 4.658 4.120 0.000 0.000 0.263 420 V C 0.893 177.010 176.094 0.038 0.000 1.442 420 V CA 0.653 63.060 62.300 0.178 0.000 1.053 420 V CB 0.911 32.742 31.823 0.014 0.000 0.846 420 V HN 0.297 nan 8.190 nan 0.000 0.440 421 G N 0.664 109.537 108.800 0.120 0.000 2.337 421 G HA2 -0.120 3.840 3.960 0.000 0.000 0.134 421 G HA3 -0.120 3.840 3.960 0.000 0.000 0.134 421 G C -0.493 174.233 174.900 -0.289 0.000 1.052 421 G CA -0.083 44.830 45.100 -0.312 0.000 0.737 421 G HN 0.475 nan 8.290 nan 0.000 0.485 425 H N -0.856 118.232 119.070 0.030 0.000 3.196 425 H HA 0.632 5.189 4.556 0.000 0.000 0.303 425 H C 0.318 175.736 175.328 0.149 0.000 1.605 425 H CA -0.215 55.866 56.048 0.054 0.000 1.351 425 H CB 0.919 30.715 29.762 0.056 0.000 1.860 425 H HN -0.035 nan 8.280 nan 0.000 0.697 426 T N -1.125 113.623 114.554 0.324 0.000 2.729 426 T HA 0.137 4.487 4.350 0.000 0.000 0.298 426 T C 0.511 175.375 174.700 0.275 0.000 1.013 426 T CA -0.477 61.819 62.100 0.326 0.000 0.957 426 T CB 0.256 69.246 68.868 0.203 0.000 1.130 426 T HN 0.704 nan 8.240 nan 0.000 0.526 427 T N 0.185 114.848 114.554 0.182 0.000 2.901 427 T HA 0.478 4.828 4.350 0.000 0.000 0.301 427 T C 0.474 175.218 174.700 0.074 0.000 1.012 427 T CA -0.407 61.748 62.100 0.092 0.000 1.135 427 T CB 0.009 68.879 68.868 0.004 0.000 0.936 427 T HN 1.033 nan 8.240 nan 0.000 0.539 428 T N -0.708 113.884 114.554 0.063 0.000 2.927 428 T HA 0.693 5.043 4.350 0.000 0.000 0.286 428 T C 1.559 176.273 174.700 0.024 0.000 1.040 428 T CA -0.593 61.532 62.100 0.042 0.000 1.010 428 T CB 1.165 70.062 68.868 0.048 0.000 1.177 428 T HN 0.735 nan 8.240 nan 0.000 0.546 429 A N -0.100 122.729 122.820 0.014 0.000 2.178 429 A HA -0.022 4.298 4.320 0.000 0.000 0.218 429 A C 1.957 179.532 177.584 -0.015 0.000 1.157 429 A CA 1.008 53.048 52.037 0.005 0.000 0.689 429 A CB -0.649 18.352 19.000 0.002 0.000 0.787 429 A HN 0.685 nan 8.150 nan 0.000 0.465 430 Q N -1.708 118.083 119.800 -0.016 0.000 2.245 430 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 430 Q C 0.078 176.054 176.000 -0.040 0.000 0.842 430 Q CA 0.915 56.694 55.803 -0.041 0.000 0.945 430 Q CB 0.577 29.298 28.738 -0.029 0.000 1.122 430 Q HN 0.543 nan 8.270 nan 0.000 0.506 431 A N 0.918 123.737 122.820 -0.003 0.000 2.402 431 A HA 0.594 4.914 4.320 0.000 0.000 0.291 431 A C -1.316 176.285 177.584 0.027 0.000 1.051 431 A CA -0.433 51.616 52.037 0.019 0.000 0.716 431 A CB 1.507 20.544 19.000 0.062 0.000 1.223 431 A HN 0.008 nan 8.150 nan 0.000 0.425 432 E N 1.718 121.914 120.200 -0.006 0.000 2.199 432 E HA 0.570 4.920 4.350 0.000 0.000 0.265 432 E C 0.106 176.587 176.600 -0.197 0.000 0.882 432 E CA -0.506 55.853 56.400 -0.068 0.000 0.759 432 E CB 1.782 31.460 29.700 -0.038 0.000 1.148 432 E HN 0.856 nan 8.360 nan 0.000 0.412 433 G N 3.329 111.843 108.800 -0.477 0.000 2.389 433 G HA2 0.213 4.173 3.960 0.000 0.000 0.317 433 G HA3 0.213 4.173 3.960 0.000 0.000 0.317 433 G C 0.586 174.807 174.900 -1.131 0.000 1.137 433 G CA -0.537 43.799 45.100 -1.272 0.000 0.870 433 G HN 0.761 nan 8.290 nan 0.000 0.496 434 I N -0.015 119.873 120.570 -1.136 0.000 2.614 434 I HA -0.052 4.118 4.170 0.000 0.000 0.258 434 I C 0.624 176.455 176.117 -0.476 0.000 1.189 434 I CA 0.814 61.766 61.300 -0.579 0.000 1.462 434 I CB 0.275 38.104 38.000 -0.285 0.000 1.092 434 I HN 0.342 nan 8.210 nan 0.000 0.442 435 C N 0.479 119.349 119.300 -0.718 0.000 3.214 435 C HA 0.332 4.792 4.460 0.000 0.000 0.261 435 C C -0.720 174.463 174.990 0.322 0.000 2.279 435 C CA -0.806 58.200 59.018 -0.020 0.000 1.606 435 C CB -1.593 26.340 27.740 0.323 0.000 3.251 435 C HN 0.667 nan 8.230 nan 0.000 0.443 436 W N 0.000 121.318 121.300 0.029 0.000 2.388 436 W HA 0.000 4.660 4.660 0.000 0.000 0.303 436 W CA 0.000 57.363 57.345 0.030 0.000 1.226 436 W CB 0.000 29.478 29.460 0.030 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535