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 2nr6_1_F DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGAE LVKPGASVKL ScTASGFNIK DTYIHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGNTRY GPKFLGKATI TADTSSNTAY LHLNSLTSED TAVYFcARWV DATA SEQUENCE RQMDYWGQGT SVTVSSAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKI 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 I N 1.458 121.962 120.570 -0.110 0.000 2.371 2 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 2 I C -0.865 175.125 176.117 -0.212 0.000 1.028 2 I CA 0.332 61.522 61.300 -0.183 0.000 1.345 2 I CB 0.424 38.132 38.000 -0.487 0.000 1.407 2 I HN 0.484 nan 8.210 nan 0.000 0.501 3 Q N 6.081 125.873 119.800 -0.012 0.000 2.391 3 Q HA 0.546 4.886 4.340 -0.000 0.000 0.279 3 Q C -1.963 174.106 176.000 0.115 0.000 1.028 3 Q CA -0.797 55.026 55.803 0.034 0.000 0.836 3 Q CB 2.497 31.253 28.738 0.029 0.000 1.414 3 Q HN 0.720 nan 8.270 nan 0.000 0.397 4 L N 3.000 124.291 121.223 0.113 0.000 2.345 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.274 4 L C -0.806 176.105 176.870 0.069 0.000 0.999 4 L CA -0.694 54.204 54.840 0.097 0.000 0.849 4 L CB 1.686 43.812 42.059 0.112 0.000 1.220 4 L HN 0.410 nan 8.230 nan 0.000 0.422 5 Q N 3.979 123.801 119.800 0.036 0.000 2.303 5 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 5 Q C -0.740 175.282 176.000 0.037 0.000 0.941 5 Q CA -0.182 55.642 55.803 0.036 0.000 0.931 5 Q CB 2.333 31.082 28.738 0.019 0.000 1.215 5 Q HN 0.557 nan 8.270 nan 0.000 0.437 6 Q N 0.621 120.455 119.800 0.058 0.000 2.215 6 Q HA 0.414 4.753 4.340 -0.000 0.000 0.256 6 Q C 0.054 176.097 176.000 0.071 0.000 0.972 6 Q CA -0.591 55.261 55.803 0.083 0.000 0.889 6 Q CB 1.451 30.253 28.738 0.106 0.000 1.281 6 Q HN 0.667 nan 8.270 nan 0.000 0.456 7 S N -0.194 115.559 115.700 0.088 0.000 2.600 7 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 7 S C 0.539 175.165 174.600 0.043 0.000 1.325 7 S CA -0.541 57.697 58.200 0.062 0.000 1.002 7 S CB 0.616 63.859 63.200 0.072 0.000 0.921 7 S HN 0.708 nan 8.310 nan 0.000 0.554 8 G N -0.133 108.680 108.800 0.023 0.000 2.684 8 G HA2 0.494 4.454 3.960 -0.000 0.000 0.255 8 G HA3 0.494 4.454 3.960 -0.000 0.000 0.255 8 G C 0.228 175.127 174.900 -0.002 0.000 1.219 8 G CA -0.500 44.602 45.100 0.003 0.000 0.901 8 G HN 1.233 nan 8.290 nan 0.000 0.548 9 A N -0.100 122.708 122.820 -0.020 0.000 2.483 9 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 9 A C 0.254 177.823 177.584 -0.025 0.000 1.070 9 A CA 0.178 52.200 52.037 -0.026 0.000 0.770 9 A CB 0.235 19.204 19.000 -0.052 0.000 1.008 9 A HN 0.508 nan 8.150 nan 0.000 0.497 10 E N 1.471 121.661 120.200 -0.017 0.000 2.191 10 E HA 0.304 4.653 4.350 -0.000 0.000 0.263 10 E C -1.323 175.271 176.600 -0.010 0.000 0.881 10 E CA -0.374 56.016 56.400 -0.015 0.000 0.757 10 E CB 1.900 31.587 29.700 -0.021 0.000 1.147 10 E HN 0.613 nan 8.360 nan 0.000 0.414 11 L N 3.779 125.000 121.223 -0.003 0.000 2.260 11 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 11 L C -0.967 175.930 176.870 0.045 0.000 1.057 11 L CA -0.630 54.224 54.840 0.024 0.000 0.811 11 L CB 0.670 42.757 42.059 0.046 0.000 1.184 11 L HN 0.197 nan 8.230 nan 0.000 0.429 12 V N 4.249 124.196 119.914 0.054 0.000 2.604 12 V HA 0.397 4.517 4.120 -0.000 0.000 0.305 12 V C -0.172 175.961 176.094 0.064 0.000 1.043 12 V CA -1.124 61.201 62.300 0.041 0.000 0.888 12 V CB 1.784 33.612 31.823 0.008 0.000 0.995 12 V HN 0.630 nan 8.190 nan 0.000 0.429 13 K N 4.394 124.824 120.400 0.049 0.000 2.270 13 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 13 K C -2.447 174.172 176.600 0.032 0.000 1.023 13 K CA -1.420 54.895 56.287 0.047 0.000 0.955 13 K CB 0.728 33.248 32.500 0.033 0.000 0.975 13 K HN 0.451 nan 8.250 nan 0.000 0.471 14 P HA -0.033 nan 4.420 nan 0.000 0.267 14 P C 0.479 177.787 177.300 0.013 0.000 1.209 14 P CA 0.521 63.636 63.100 0.026 0.000 0.763 14 P CB 0.773 32.491 31.700 0.029 0.000 0.816 15 G N 1.872 110.675 108.800 0.005 0.000 2.218 15 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 15 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 15 G C 0.329 175.223 174.900 -0.011 0.000 0.994 15 G CA 0.057 45.156 45.100 -0.002 0.000 0.637 15 G HN 0.852 nan 8.290 nan 0.000 0.505 16 A N 0.078 122.889 122.820 -0.015 0.000 2.246 16 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 16 A C 0.691 178.238 177.584 -0.061 0.000 1.103 16 A CA 0.811 52.832 52.037 -0.027 0.000 0.844 16 A CB 0.781 19.769 19.000 -0.019 0.000 1.136 16 A HN 0.952 nan 8.150 nan 0.000 0.500 17 S N -1.722 113.928 115.700 -0.083 0.000 2.690 17 S HA 0.641 5.110 4.470 -0.000 0.000 0.291 17 S C -0.784 173.698 174.600 -0.196 0.000 1.138 17 S CA -0.475 57.615 58.200 -0.183 0.000 1.013 17 S CB 1.562 64.657 63.200 -0.175 0.000 1.053 17 S HN 1.037 nan 8.310 nan 0.000 0.539 18 V N 1.645 121.372 119.914 -0.312 0.000 2.888 18 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 18 V C -1.417 174.500 176.094 -0.295 0.000 1.114 18 V CA -0.699 61.458 62.300 -0.239 0.000 0.940 18 V CB 2.130 33.841 31.823 -0.187 0.000 1.021 18 V HN 0.823 nan 8.190 nan 0.000 0.426 19 K N 5.665 125.965 120.400 -0.166 0.000 2.413 19 K HA 0.701 5.021 4.320 -0.000 0.000 0.257 19 K C -1.636 174.926 176.600 -0.063 0.000 0.946 19 K CA -0.602 55.620 56.287 -0.108 0.000 0.823 19 K CB 1.411 33.894 32.500 -0.028 0.000 1.109 19 K HN 0.664 nan 8.250 nan 0.000 0.427 20 L N 3.106 124.258 121.223 -0.118 0.000 2.322 20 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 20 L C -0.042 176.878 176.870 0.085 0.000 1.014 20 L CA -0.855 53.946 54.840 -0.064 0.000 0.815 20 L CB 1.854 43.784 42.059 -0.215 0.000 1.247 20 L HN 0.657 nan 8.230 nan 0.000 0.421 21 S N 0.912 116.716 115.700 0.173 0.000 2.549 21 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 21 S C -0.604 174.100 174.600 0.173 0.000 1.115 21 S CA -0.778 57.490 58.200 0.114 0.000 1.059 21 S CB 1.849 65.097 63.200 0.080 0.000 1.046 21 S HN 0.731 nan 8.310 nan 0.000 0.506 22 c N 3.383 122.035 118.600 0.087 0.000 2.547 22 c HA 0.699 5.269 4.570 -0.000 0.000 0.327 22 c C 0.006 174.051 174.090 -0.074 0.000 1.076 22 c CA -0.134 56.217 56.329 0.038 0.000 1.390 22 c CB -0.349 42.142 42.510 -0.032 0.000 1.918 22 c HN 1.046 nan 8.230 nan 0.000 0.438 23 T N 4.149 118.662 114.554 -0.068 0.000 2.829 23 T HA 0.744 5.094 4.350 -0.000 0.000 0.282 23 T C 0.125 174.769 174.700 -0.093 0.000 0.990 23 T CA 0.162 62.202 62.100 -0.099 0.000 1.028 23 T CB 1.071 69.890 68.868 -0.081 0.000 0.951 23 T HN 1.241 nan 8.240 nan 0.000 0.460 24 A N 3.389 126.109 122.820 -0.167 0.000 2.311 24 A HA 0.896 5.216 4.320 -0.000 0.000 0.334 24 A C -0.036 177.391 177.584 -0.261 0.000 1.139 24 A CA -0.601 51.295 52.037 -0.235 0.000 0.830 24 A CB 1.206 19.883 19.000 -0.538 0.000 1.234 24 A HN 1.405 nan 8.150 nan 0.000 0.483 25 S N -0.974 114.605 115.700 -0.201 0.000 2.537 25 S HA 0.661 5.131 4.470 -0.000 0.000 0.271 25 S C 0.257 174.836 174.600 -0.034 0.000 1.148 25 S CA 0.276 58.389 58.200 -0.144 0.000 0.868 25 S CB 1.092 64.248 63.200 -0.073 0.000 1.115 25 S HN 2.691 nan 8.310 nan 0.000 0.461 26 G N 0.623 109.409 108.800 -0.023 0.000 2.176 26 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.232 26 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.232 26 G C -0.162 174.845 174.900 0.179 0.000 0.986 26 G CA 0.431 45.568 45.100 0.063 0.000 0.643 26 G HN 2.152 nan 8.290 nan 0.000 0.522 27 F N -1.377 118.522 119.950 -0.085 0.000 2.744 27 F HA 0.664 5.191 4.527 -0.001 0.000 0.311 27 F C -1.137 174.628 175.800 -0.059 0.000 1.144 27 F CA -1.659 56.297 58.000 -0.073 0.000 0.938 27 F CB 0.419 39.365 39.000 -0.090 0.000 1.292 27 F HN -0.070 nan 8.300 nan 0.000 0.444 28 N N 2.753 121.410 118.700 -0.071 0.000 2.479 28 N HA 0.332 5.072 4.740 -0.000 0.000 0.285 28 N C 1.217 176.673 175.510 -0.091 0.000 1.075 28 N CA -0.184 52.770 53.050 -0.159 0.000 0.967 28 N CB 2.153 40.613 38.487 -0.046 0.000 1.137 28 N HN 0.905 nan 8.380 nan 0.000 0.472 29 I N -0.479 119.972 120.570 -0.199 0.000 2.830 29 I HA -0.068 4.102 4.170 -0.000 0.000 0.263 29 I C 1.541 177.663 176.117 0.008 0.000 1.230 29 I CA 0.933 62.207 61.300 -0.043 0.000 1.480 29 I CB -0.001 37.943 38.000 -0.094 0.000 1.095 29 I HN 0.253 nan 8.210 nan 0.000 0.455 30 K N 1.141 121.528 120.400 -0.022 0.000 2.283 30 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 30 K C 0.838 177.417 176.600 -0.035 0.000 1.048 30 K CA 1.228 57.495 56.287 -0.034 0.000 0.948 30 K CB -0.081 32.400 32.500 -0.032 0.000 0.742 30 K HN 0.430 nan 8.250 nan 0.000 0.458 31 D N 0.080 120.493 120.400 0.022 0.000 2.336 31 D HA -0.015 4.625 4.640 -0.000 0.000 0.229 31 D C 0.315 176.632 176.300 0.028 0.000 1.061 31 D CA 0.625 54.644 54.000 0.032 0.000 0.875 31 D CB 0.628 41.479 40.800 0.085 0.000 0.904 31 D HN 0.002 nan 8.370 nan 0.000 0.525 32 T N -1.084 113.479 114.554 0.015 0.000 2.843 32 T HA 0.366 4.716 4.350 -0.000 0.000 0.302 32 T C -1.564 173.101 174.700 -0.060 0.000 1.232 32 T CA -0.591 61.537 62.100 0.046 0.000 1.009 32 T CB 0.928 69.914 68.868 0.198 0.000 1.254 32 T HN -0.223 nan 8.240 nan 0.000 0.504 33 Y N 1.687 122.098 120.300 0.186 0.000 2.334 33 Y HA 0.611 5.160 4.550 -0.001 0.000 0.328 33 Y C 0.415 176.401 175.900 0.143 0.000 1.130 33 Y CA -1.036 57.139 58.100 0.125 0.000 1.163 33 Y CB 0.975 39.506 38.460 0.118 0.000 1.207 33 Y HN 0.307 nan 8.280 nan 0.000 0.471 34 I N 3.761 124.442 120.570 0.185 0.000 2.355 34 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 34 I C -0.487 175.611 176.117 -0.031 0.000 0.999 34 I CA -0.837 60.515 61.300 0.086 0.000 1.163 34 I CB 0.528 38.551 38.000 0.039 0.000 1.316 34 I HN 0.666 nan 8.210 nan 0.000 0.454 35 H N 4.752 123.800 119.070 -0.036 0.000 2.483 35 H HA 0.438 4.993 4.556 -0.001 0.000 0.338 35 H C -1.210 173.996 175.328 -0.203 0.000 1.152 35 H CA 0.040 56.097 56.048 0.016 0.000 1.264 35 H CB 1.250 31.098 29.762 0.143 0.000 1.510 35 H HN 0.448 nan 8.280 nan 0.000 0.530 36 W N 1.685 123.006 121.300 0.035 0.000 2.619 36 W HA 0.541 5.201 4.660 0.000 0.000 0.327 36 W C -1.234 175.298 176.519 0.021 0.000 1.027 36 W CA -0.591 56.766 57.345 0.019 0.000 1.233 36 W CB 1.471 30.893 29.460 -0.063 0.000 1.370 36 W HN 0.233 nan 8.180 nan 0.000 0.453 37 V N 3.887 124.057 119.914 0.426 0.000 2.448 37 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 37 V C -0.086 176.275 176.094 0.446 0.000 1.025 37 V CA -1.487 61.071 62.300 0.430 0.000 0.859 37 V CB 1.515 33.666 31.823 0.547 0.000 0.988 37 V HN 0.386 nan 8.190 nan 0.000 0.431 38 K N 4.057 124.623 120.400 0.277 0.000 2.201 38 K HA 0.488 4.808 4.320 -0.000 0.000 0.278 38 K C -0.583 176.090 176.600 0.121 0.000 1.027 38 K CA -0.423 55.907 56.287 0.072 0.000 0.909 38 K CB 1.058 33.606 32.500 0.079 0.000 1.062 38 K HN 0.776 nan 8.250 nan 0.000 0.465 39 Q N 4.538 124.354 119.800 0.026 0.000 2.290 39 Q HA 0.249 4.589 4.340 -0.000 0.000 0.269 39 Q C -1.287 174.715 176.000 0.004 0.000 1.016 39 Q CA -0.735 55.130 55.803 0.103 0.000 0.754 39 Q CB 1.368 30.272 28.738 0.277 0.000 1.247 39 Q HN 0.577 nan 8.270 nan 0.000 0.451 40 R N 3.659 124.175 120.500 0.027 0.000 2.404 40 R HA 0.421 4.761 4.340 -0.000 0.000 0.291 40 R C -2.246 174.080 176.300 0.043 0.000 1.025 40 R CA -1.815 54.298 56.100 0.021 0.000 0.991 40 R CB 0.905 31.227 30.300 0.036 0.000 1.053 40 R HN 0.463 nan 8.270 nan 0.000 0.479 41 P HA -0.081 nan 4.420 nan 0.000 0.263 41 P C -0.671 176.658 177.300 0.048 0.000 1.195 41 P CA 0.592 63.722 63.100 0.049 0.000 0.762 41 P CB 0.513 32.244 31.700 0.052 0.000 0.799 42 E N 0.905 121.132 120.200 0.046 0.000 3.916 42 E HA -0.258 4.091 4.350 -0.000 0.000 0.331 42 E C 0.317 176.943 176.600 0.043 0.000 0.729 42 E CA 1.051 57.475 56.400 0.042 0.000 1.222 42 E CB -1.342 28.382 29.700 0.040 0.000 1.633 42 E HN 0.636 nan 8.360 nan 0.000 0.437 43 Q N -0.631 119.199 119.800 0.049 0.000 2.118 43 Q HA 0.323 4.663 4.340 -0.000 0.000 0.219 43 Q C 0.551 176.591 176.000 0.067 0.000 0.794 43 Q CA 0.201 56.037 55.803 0.055 0.000 1.035 43 Q CB 1.777 30.549 28.738 0.056 0.000 1.177 43 Q HN 0.348 nan 8.270 nan 0.000 0.478 44 G N 0.979 109.818 108.800 0.064 0.000 2.752 44 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 44 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 44 G C -0.557 174.403 174.900 0.101 0.000 1.367 44 G CA -0.723 44.419 45.100 0.069 0.000 0.879 44 G HN 0.192 nan 8.290 nan 0.000 0.563 45 L N 0.362 121.651 121.223 0.110 0.000 2.350 45 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 45 L C 0.567 177.564 176.870 0.211 0.000 1.099 45 L CA -0.260 54.679 54.840 0.166 0.000 0.808 45 L CB 1.543 43.692 42.059 0.149 0.000 1.149 45 L HN 0.792 nan 8.230 nan 0.000 0.442 46 E N 1.434 121.798 120.200 0.273 0.000 2.304 46 E HA 0.171 4.521 4.350 -0.000 0.000 0.277 46 E C -1.919 174.920 176.600 0.398 0.000 0.898 46 E CA -0.757 55.845 56.400 0.337 0.000 0.764 46 E CB 1.569 31.477 29.700 0.346 0.000 1.216 46 E HN 0.466 nan 8.360 nan 0.000 0.419 47 W N 6.813 128.254 121.300 0.236 0.000 2.335 47 W HA 0.333 4.993 4.660 -0.000 0.000 0.306 47 W C -0.129 176.468 176.519 0.131 0.000 1.216 47 W CA -0.236 57.224 57.345 0.191 0.000 1.237 47 W CB 0.502 30.065 29.460 0.173 0.000 1.243 47 W HN 0.659 nan 8.180 nan 0.000 0.493 48 I N 4.638 124.837 120.570 -0.618 0.000 2.385 48 I HA 0.342 4.512 4.170 -0.000 0.000 0.244 48 I C 1.446 176.911 176.117 -1.086 0.000 1.089 48 I CA 0.954 61.659 61.300 -0.991 0.000 1.410 48 I CB -0.563 36.917 38.000 -0.867 0.000 1.117 48 I HN 0.546 nan 8.210 nan 0.000 0.429 49 G N 0.586 108.473 108.800 -1.523 0.000 2.316 49 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 49 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 49 G C -1.710 172.816 174.900 -0.623 0.000 1.399 49 G CA -0.959 43.292 45.100 -1.414 0.000 0.833 49 G HN 0.265 nan 8.290 nan 0.000 0.565 50 R N -1.005 119.295 120.500 -0.334 0.000 2.771 50 R HA 0.869 5.209 4.340 -0.000 0.000 0.274 50 R C -1.158 175.024 176.300 -0.198 0.000 0.987 50 R CA -0.947 54.987 56.100 -0.277 0.000 0.908 50 R CB 1.970 31.841 30.300 -0.714 0.000 1.213 50 R HN 0.817 nan 8.270 nan 0.000 0.468 51 I N 0.655 121.183 120.570 -0.070 0.000 2.740 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.303 51 I C -1.167 175.031 176.117 0.135 0.000 1.044 51 I CA -0.964 60.346 61.300 0.017 0.000 1.064 51 I CB 2.303 40.331 38.000 0.047 0.000 1.249 51 I HN 0.815 nan 8.210 nan 0.000 0.433 52 D N 7.327 127.802 120.400 0.125 0.000 2.460 52 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 52 D C -2.062 174.243 176.300 0.008 0.000 1.079 52 D CA -2.400 51.639 54.000 0.064 0.000 0.864 52 D CB 1.781 42.646 40.800 0.109 0.000 1.048 52 D HN 0.162 nan 8.370 nan 0.000 0.523 53 P HA -0.060 nan 4.420 nan 0.000 0.223 53 P C 0.872 178.162 177.300 -0.016 0.000 1.144 53 P CA 0.749 63.848 63.100 -0.002 0.000 0.783 53 P CB 0.281 31.977 31.700 -0.007 0.000 0.771 54 A N -0.162 122.633 122.820 -0.041 0.000 2.168 54 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 54 A C 1.648 179.223 177.584 -0.016 0.000 1.152 54 A CA 1.494 53.509 52.037 -0.036 0.000 0.716 54 A CB -1.097 17.866 19.000 -0.061 0.000 0.794 54 A HN 0.486 nan 8.150 nan 0.000 0.465 55 N N -5.296 113.401 118.700 -0.004 0.000 1.983 55 N HA 0.279 5.019 4.740 -0.000 0.000 0.234 55 N C 0.878 176.398 175.510 0.017 0.000 1.339 55 N CA 0.519 53.575 53.050 0.009 0.000 0.826 55 N CB 0.298 38.792 38.487 0.013 0.000 1.156 55 N HN 0.564 nan 8.380 nan 0.000 0.468 56 G N 0.898 109.711 108.800 0.023 0.000 2.159 56 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 56 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 56 G C -0.784 174.134 174.900 0.030 0.000 0.986 56 G CA -0.291 44.827 45.100 0.030 0.000 0.651 56 G HN 0.319 nan 8.290 nan 0.000 0.523 57 N N 1.826 120.546 118.700 0.033 0.000 2.483 57 N HA 0.454 5.193 4.740 -0.000 0.000 0.264 57 N C 0.493 175.999 175.510 -0.006 0.000 1.197 57 N CA 1.224 54.291 53.050 0.027 0.000 0.927 57 N CB 1.113 39.629 38.487 0.048 0.000 1.065 57 N HN 0.640 nan 8.380 nan 0.000 0.461 58 T N -0.295 114.224 114.554 -0.058 0.000 2.841 58 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 58 T C -0.062 174.457 174.700 -0.302 0.000 1.000 58 T CA -1.017 60.946 62.100 -0.228 0.000 0.977 58 T CB 1.865 70.559 68.868 -0.290 0.000 0.979 58 T HN 0.287 nan 8.240 nan 0.000 0.446 59 R N 1.621 121.877 120.500 -0.407 0.000 2.534 59 R HA 0.546 4.885 4.340 -0.000 0.000 0.301 59 R C -1.516 174.529 176.300 -0.424 0.000 0.961 59 R CA -0.791 55.171 56.100 -0.231 0.000 0.871 59 R CB 1.744 32.065 30.300 0.035 0.000 1.170 59 R HN 0.649 nan 8.270 nan 0.000 0.446 60 Y N -0.450 119.886 120.300 0.059 0.000 2.446 60 Y HA 0.385 4.935 4.550 -0.000 0.000 0.345 60 Y C 0.932 176.916 175.900 0.140 0.000 0.984 60 Y CA -0.892 57.184 58.100 -0.041 0.000 1.058 60 Y CB 2.006 40.469 38.460 0.006 0.000 1.220 60 Y HN 0.716 nan 8.280 nan 0.000 0.455 61 G N 3.364 112.336 108.800 0.287 0.000 2.365 61 G HA2 0.184 4.144 3.960 -0.000 0.000 0.249 61 G HA3 0.184 4.144 3.960 -0.000 0.000 0.249 61 G C -1.615 173.512 174.900 0.378 0.000 1.288 61 G CA -0.973 44.422 45.100 0.491 0.000 0.887 61 G HN 0.462 nan 8.290 nan 0.000 0.524 62 P HA -0.167 nan 4.420 nan 0.000 0.217 62 P C 1.356 178.705 177.300 0.082 0.000 1.148 62 P CA 1.251 64.447 63.100 0.159 0.000 0.834 62 P CB 0.291 32.064 31.700 0.122 0.000 0.783 63 K N -1.946 118.474 120.400 0.035 0.000 2.439 63 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 63 K C 1.421 177.801 176.600 -0.366 0.000 1.041 63 K CA 0.755 56.925 56.287 -0.195 0.000 0.970 63 K CB -0.260 32.047 32.500 -0.323 0.000 0.773 63 K HN 0.188 nan 8.250 nan 0.000 0.479 64 F N 0.199 120.165 119.950 0.026 0.000 2.720 64 F HA 0.180 4.707 4.527 -0.000 0.000 0.301 64 F C 0.326 176.050 175.800 -0.128 0.000 1.103 64 F CA -0.559 57.423 58.000 -0.031 0.000 1.291 64 F CB 0.279 39.270 39.000 -0.014 0.000 1.086 64 F HN -0.218 nan 8.300 nan 0.000 0.592 65 L N 1.214 122.460 121.223 0.038 0.000 2.700 65 L HA 0.126 4.465 4.340 -0.000 0.000 0.272 65 L C 1.336 178.152 176.870 -0.090 0.000 1.176 65 L CA 1.010 55.803 54.840 -0.078 0.000 0.961 65 L CB -0.449 41.612 42.059 0.005 0.000 1.249 65 L HN 0.526 nan 8.230 nan 0.000 0.487 66 G N 2.423 111.133 108.800 -0.150 0.000 2.194 66 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.236 66 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.236 66 G C 0.860 175.719 174.900 -0.067 0.000 0.987 66 G CA 0.405 45.448 45.100 -0.094 0.000 0.635 66 G HN 0.643 nan 8.290 nan 0.000 0.520 67 K N 0.217 120.581 120.400 -0.059 0.000 2.273 67 K HA 0.708 5.027 4.320 -0.000 0.000 0.206 67 K C 1.307 177.892 176.600 -0.026 0.000 1.072 67 K CA 1.004 57.287 56.287 -0.006 0.000 0.953 67 K CB 0.290 32.832 32.500 0.070 0.000 1.043 67 K HN 0.743 nan 8.250 nan 0.000 0.477 68 A N 0.833 123.609 122.820 -0.074 0.000 2.312 68 A HA 0.541 4.861 4.320 -0.000 0.000 0.326 68 A C -1.033 176.410 177.584 -0.234 0.000 1.172 68 A CA -0.452 51.505 52.037 -0.134 0.000 0.821 68 A CB 1.327 20.251 19.000 -0.127 0.000 1.166 68 A HN 0.241 nan 8.150 nan 0.000 0.493 69 T N 3.179 117.697 114.554 -0.060 0.000 2.949 69 T HA 0.496 4.846 4.350 -0.000 0.000 0.300 69 T C -0.291 174.457 174.700 0.080 0.000 0.988 69 T CA -0.087 62.029 62.100 0.026 0.000 0.993 69 T CB 0.426 69.278 68.868 -0.026 0.000 0.984 69 T HN 0.646 nan 8.240 nan 0.000 0.442 70 I N 1.400 122.087 120.570 0.195 0.000 2.354 70 I HA 0.784 4.954 4.170 -0.000 0.000 0.292 70 I C 0.060 176.255 176.117 0.130 0.000 0.989 70 I CA -0.701 60.657 61.300 0.095 0.000 1.188 70 I CB 1.479 39.525 38.000 0.077 0.000 1.342 70 I HN 0.590 nan 8.210 nan 0.000 0.457 71 T N 2.343 116.994 114.554 0.160 0.000 2.907 71 T HA 0.911 5.261 4.350 -0.000 0.000 0.290 71 T C -0.515 174.334 174.700 0.248 0.000 1.066 71 T CA -0.930 61.272 62.100 0.171 0.000 1.012 71 T CB 2.158 71.101 68.868 0.125 0.000 1.184 71 T HN 1.028 nan 8.240 nan 0.000 0.522 72 A N 0.815 123.753 122.820 0.196 0.000 2.488 72 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 72 A C -1.664 176.005 177.584 0.140 0.000 1.044 72 A CA -0.724 51.412 52.037 0.165 0.000 0.693 72 A CB 1.768 20.822 19.000 0.091 0.000 1.272 72 A HN 0.815 nan 8.150 nan 0.000 0.402 73 D N 1.880 122.370 120.400 0.149 0.000 2.392 73 D HA 0.462 5.102 4.640 -0.000 0.000 0.228 73 D C 1.131 177.451 176.300 0.034 0.000 1.074 73 D CA 0.156 54.219 54.000 0.104 0.000 0.838 73 D CB 1.336 42.232 40.800 0.161 0.000 1.067 73 D HN 0.371 nan 8.370 nan 0.000 0.511 74 T N 0.976 115.537 114.554 0.012 0.000 2.821 74 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 74 T C 1.914 176.598 174.700 -0.027 0.000 1.046 74 T CA 1.534 63.622 62.100 -0.020 0.000 1.139 74 T CB -0.135 68.722 68.868 -0.018 0.000 0.871 74 T HN 0.520 nan 8.240 nan 0.000 0.454 75 S N 1.952 117.647 115.700 -0.009 0.000 2.469 75 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 75 S C 1.930 176.521 174.600 -0.015 0.000 0.998 75 S CA 1.151 59.344 58.200 -0.011 0.000 0.957 75 S CB -0.448 62.753 63.200 0.000 0.000 0.764 75 S HN 0.600 nan 8.310 nan 0.000 0.514 76 S N 0.018 115.711 115.700 -0.011 0.000 2.603 76 S HA 0.299 4.768 4.470 -0.000 0.000 0.232 76 S C 0.420 174.985 174.600 -0.058 0.000 1.016 76 S CA -0.017 58.173 58.200 -0.018 0.000 0.976 76 S CB -0.504 62.709 63.200 0.022 0.000 0.921 76 S HN 0.398 nan 8.310 nan 0.000 0.516 77 N N 1.173 119.824 118.700 -0.081 0.000 2.740 77 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 77 N C -0.665 174.749 175.510 -0.161 0.000 1.062 77 N CA 1.274 54.237 53.050 -0.145 0.000 0.704 77 N CB -1.619 36.752 38.487 -0.194 0.000 0.968 77 N HN 0.665 nan 8.380 nan 0.000 0.547 78 T N -1.498 112.973 114.554 -0.139 0.000 2.906 78 T HA 0.856 5.206 4.350 -0.000 0.000 0.295 78 T C -1.122 173.412 174.700 -0.276 0.000 1.061 78 T CA 0.085 62.051 62.100 -0.222 0.000 1.000 78 T CB 1.378 70.082 68.868 -0.273 0.000 1.103 78 T HN 0.394 nan 8.240 nan 0.000 0.486 79 A N 2.830 125.474 122.820 -0.295 0.000 2.380 79 A HA 0.851 5.171 4.320 -0.000 0.000 0.315 79 A C -1.857 175.618 177.584 -0.182 0.000 1.101 79 A CA -0.622 51.343 52.037 -0.122 0.000 0.771 79 A CB 1.006 20.077 19.000 0.118 0.000 1.287 79 A HN 0.826 nan 8.150 nan 0.000 0.436 80 Y N 0.038 120.479 120.300 0.235 0.000 2.485 80 Y HA 0.623 5.172 4.550 -0.000 0.000 0.345 80 Y C -0.249 175.521 175.900 -0.217 0.000 0.998 80 Y CA -0.726 57.410 58.100 0.060 0.000 1.059 80 Y CB 2.269 40.734 38.460 0.009 0.000 1.234 80 Y HN 0.584 nan 8.280 nan 0.000 0.461 81 L N 3.570 124.556 121.223 -0.395 0.000 2.377 81 L HA 0.392 4.731 4.340 -0.000 0.000 0.270 81 L C -1.229 175.416 176.870 -0.375 0.000 0.991 81 L CA -0.555 53.848 54.840 -0.728 0.000 0.851 81 L CB 0.704 41.807 42.059 -1.593 0.000 1.218 81 L HN 0.808 nan 8.230 nan 0.000 0.420 82 H N 4.700 123.598 119.070 -0.287 0.000 2.502 82 H HA 0.589 5.145 4.556 -0.001 0.000 0.327 82 H C -1.313 173.876 175.328 -0.231 0.000 1.099 82 H CA -0.048 55.869 56.048 -0.217 0.000 1.323 82 H CB 1.197 30.870 29.762 -0.149 0.000 1.450 82 H HN 0.526 nan 8.280 nan 0.000 0.502 83 L N 4.994 125.827 121.223 -0.650 0.000 2.410 83 L HA 0.348 4.688 4.340 -0.000 0.000 0.270 83 L C -0.414 176.202 176.870 -0.422 0.000 0.983 83 L CA -0.891 53.706 54.840 -0.406 0.000 0.822 83 L CB 1.860 43.717 42.059 -0.336 0.000 1.285 83 L HN 0.723 nan 8.230 nan 0.000 0.409 84 N N 0.736 119.331 118.700 -0.176 0.000 2.495 84 N HA 0.160 4.900 4.740 -0.000 0.000 0.280 84 N C -0.003 175.470 175.510 -0.060 0.000 1.168 84 N CA -0.118 52.883 53.050 -0.083 0.000 0.978 84 N CB 1.680 40.175 38.487 0.013 0.000 1.191 84 N HN 0.686 nan 8.380 nan 0.000 0.497 85 S N 0.046 115.722 115.700 -0.039 0.000 3.375 85 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 85 S C 0.228 174.817 174.600 -0.018 0.000 0.683 85 S CA 0.187 58.374 58.200 -0.023 0.000 1.383 85 S CB -1.796 61.398 63.200 -0.011 0.000 1.014 85 S HN 0.404 nan 8.310 nan 0.000 0.393 86 L N 2.687 123.896 121.223 -0.024 0.000 2.410 86 L HA 0.406 4.745 4.340 -0.000 0.000 0.273 86 L C 1.343 178.222 176.870 0.015 0.000 1.152 86 L CA 0.164 55.002 54.840 -0.004 0.000 0.855 86 L CB 0.499 42.551 42.059 -0.012 0.000 1.129 86 L HN 0.794 nan 8.230 nan 0.000 0.463 87 T N -2.173 112.399 114.554 0.029 0.000 2.919 87 T HA 0.216 4.566 4.350 -0.000 0.000 0.282 87 T C 1.066 175.798 174.700 0.053 0.000 1.020 87 T CA -0.163 61.958 62.100 0.035 0.000 0.994 87 T CB 1.511 70.395 68.868 0.026 0.000 1.180 87 T HN 0.577 nan 8.240 nan 0.000 0.566 88 S N -1.153 114.579 115.700 0.054 0.000 2.507 88 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 88 S C 1.448 176.089 174.600 0.069 0.000 0.988 88 S CA 0.937 59.177 58.200 0.066 0.000 0.944 88 S CB -0.712 62.526 63.200 0.062 0.000 0.762 88 S HN 0.807 nan 8.310 nan 0.000 0.526 89 E N 0.806 121.043 120.200 0.061 0.000 2.511 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 89 E C 0.468 177.126 176.600 0.097 0.000 1.066 89 E CA 0.578 57.015 56.400 0.063 0.000 0.871 89 E CB 0.082 29.806 29.700 0.040 0.000 0.863 89 E HN 0.551 nan 8.360 nan 0.000 0.520 90 D N -0.415 120.056 120.400 0.119 0.000 2.369 90 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 90 D C 0.096 176.527 176.300 0.219 0.000 1.077 90 D CA 0.240 54.357 54.000 0.195 0.000 0.842 90 D CB 0.499 41.398 40.800 0.163 0.000 0.947 90 D HN -0.030 nan 8.370 nan 0.000 0.509 91 T N 0.977 115.615 114.554 0.139 0.000 2.761 91 T HA 0.430 4.779 4.350 -0.000 0.000 0.287 91 T C -0.321 174.418 174.700 0.065 0.000 0.931 91 T CA -0.101 62.069 62.100 0.118 0.000 1.164 91 T CB -0.015 68.909 68.868 0.094 0.000 0.876 91 T HN 0.159 nan 8.240 nan 0.000 0.534 92 A N 4.211 127.050 122.820 0.031 0.000 2.540 92 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 92 A C -1.236 176.219 177.584 -0.215 0.000 1.083 92 A CA -0.724 51.212 52.037 -0.167 0.000 0.650 92 A CB 1.063 19.816 19.000 -0.412 0.000 1.292 92 A HN 0.595 nan 8.150 nan 0.000 0.435 93 V N 1.123 120.883 119.914 -0.257 0.000 2.383 93 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 93 V C -1.194 174.657 176.094 -0.405 0.000 1.036 93 V CA -0.051 62.096 62.300 -0.256 0.000 0.889 93 V CB 0.455 32.147 31.823 -0.219 0.000 0.985 93 V HN 0.648 nan 8.190 nan 0.000 0.459 94 Y N 4.500 124.708 120.300 -0.152 0.000 2.331 94 Y HA 0.618 5.167 4.550 -0.001 0.000 0.338 94 Y C -0.222 175.655 175.900 -0.039 0.000 0.992 94 Y CA -0.529 57.596 58.100 0.042 0.000 1.121 94 Y CB 1.351 39.907 38.460 0.161 0.000 1.184 94 Y HN 0.501 nan 8.280 nan 0.000 0.469 95 F N 2.577 122.788 119.950 0.435 0.000 2.469 95 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 95 F C 0.126 175.928 175.800 0.003 0.000 1.103 95 F CA -1.091 57.081 58.000 0.287 0.000 0.979 95 F CB 1.081 40.334 39.000 0.422 0.000 1.137 95 F HN 0.520 nan 8.300 nan 0.000 0.463 96 c N 1.630 120.082 118.600 -0.248 0.000 2.366 96 c HA 0.998 5.568 4.570 -0.000 0.000 0.345 96 c C -0.212 173.663 174.090 -0.359 0.000 1.209 96 c CA -0.601 55.232 56.329 -0.826 0.000 2.050 96 c CB 0.252 41.925 42.510 -1.395 0.000 2.359 96 c HN 1.078 nan 8.230 nan 0.000 0.527 97 A N 2.857 125.423 122.820 -0.424 0.000 2.572 97 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 97 A C -0.768 176.705 177.584 -0.184 0.000 1.072 97 A CA -0.920 50.850 52.037 -0.444 0.000 0.691 97 A CB 1.261 19.559 19.000 -1.170 0.000 1.291 97 A HN 1.081 nan 8.150 nan 0.000 0.404 98 R N 0.437 120.870 120.500 -0.112 0.000 2.540 98 R HA 0.675 5.015 4.340 -0.000 0.000 0.287 98 R C -0.980 175.379 176.300 0.099 0.000 0.980 98 R CA -0.509 55.628 56.100 0.061 0.000 0.966 98 R CB 1.229 31.529 30.300 0.000 0.000 1.106 98 R HN 0.681 nan 8.270 nan 0.000 0.480 99 W N 4.351 125.714 121.300 0.105 0.000 2.475 99 W HA 0.405 5.065 4.660 -0.000 0.000 0.320 99 W C -0.861 175.746 176.519 0.146 0.000 1.022 99 W CA -0.995 56.409 57.345 0.100 0.000 1.240 99 W CB 1.617 31.191 29.460 0.189 0.000 1.328 99 W HN 0.500 nan 8.180 nan 0.000 0.439 100 V N 6.080 126.044 119.914 0.082 0.000 2.868 100 V HA 0.175 4.294 4.120 -0.000 0.000 0.227 100 V C 1.704 177.869 176.094 0.118 0.000 1.136 100 V CA 1.003 63.380 62.300 0.128 0.000 1.206 100 V CB -0.074 31.744 31.823 -0.007 0.000 0.997 100 V HN 0.510 nan 8.190 nan 0.000 0.505 101 R N -1.014 119.397 120.500 -0.148 0.000 2.287 101 R HA 0.314 4.654 4.340 -0.000 0.000 0.197 101 R C 0.072 176.081 176.300 -0.485 0.000 0.900 101 R CA 0.247 56.264 56.100 -0.138 0.000 1.052 101 R CB 0.672 30.919 30.300 -0.089 0.000 1.117 101 R HN 0.486 nan 8.270 nan 0.000 0.568 102 Q N -0.886 118.384 119.800 -0.882 0.000 2.553 102 Q HA 0.317 4.657 4.340 -0.000 0.000 0.293 102 Q C -1.244 173.905 176.000 -1.419 0.000 1.038 102 Q CA -0.579 54.470 55.803 -1.257 0.000 0.777 102 Q CB 1.678 30.055 28.738 -0.602 0.000 1.487 102 Q HN -0.069 nan 8.270 nan 0.000 0.426 103 M N 2.991 121.847 119.600 -1.239 0.000 3.237 103 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 103 M C -0.467 175.672 176.300 -0.268 0.000 1.456 103 M CA 0.159 55.108 55.300 -0.585 0.000 1.593 103 M CB 0.056 32.506 32.600 -0.251 0.000 1.129 103 M HN 0.669 nan 8.290 nan 0.000 0.547 104 D N 1.656 121.873 120.400 -0.305 0.000 2.338 104 D HA -0.048 4.591 4.640 -0.000 0.000 0.208 104 D C -0.566 175.518 176.300 -0.359 0.000 0.997 104 D CA 0.735 54.556 54.000 -0.298 0.000 0.880 104 D CB 0.083 40.663 40.800 -0.367 0.000 0.980 104 D HN 0.377 nan 8.370 nan 0.000 0.509 105 Y N -0.900 119.366 120.300 -0.057 0.000 2.406 105 Y HA 0.450 4.999 4.550 -0.001 0.000 0.340 105 Y C -0.796 175.127 175.900 0.038 0.000 0.975 105 Y CA -1.233 56.896 58.100 0.049 0.000 1.056 105 Y CB 1.452 39.869 38.460 -0.072 0.000 1.210 105 Y HN -0.227 nan 8.280 nan 0.000 0.448 106 W N 0.837 122.193 121.300 0.093 0.000 2.736 106 W HA 0.735 5.395 4.660 -0.001 0.000 0.355 106 W C 0.466 177.057 176.519 0.120 0.000 1.102 106 W CA -1.231 56.157 57.345 0.071 0.000 1.164 106 W CB 0.876 30.333 29.460 -0.005 0.000 1.422 106 W HN 0.671 nan 8.180 nan 0.000 0.572 107 G N 0.550 109.566 108.800 0.361 0.000 2.588 107 G HA2 0.225 4.184 3.960 -0.000 0.000 0.278 107 G HA3 0.225 4.184 3.960 -0.000 0.000 0.278 107 G C 0.606 175.720 174.900 0.357 0.000 1.307 107 G CA -0.325 44.937 45.100 0.269 0.000 1.016 107 G HN 0.510 nan 8.290 nan 0.000 0.503 108 Q N -0.536 119.408 119.800 0.239 0.000 2.389 108 Q HA 0.248 4.588 4.340 -0.000 0.000 0.204 108 Q C 0.868 176.992 176.000 0.207 0.000 0.944 108 Q CA 1.033 56.972 55.803 0.228 0.000 0.908 108 Q CB -0.182 28.632 28.738 0.127 0.000 1.002 108 Q HN 1.798 nan 8.270 nan 0.000 0.493 109 G N 0.505 109.342 108.800 0.061 0.000 2.675 109 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 109 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 109 G C -1.040 173.767 174.900 -0.155 0.000 1.215 109 G CA -0.192 44.674 45.100 -0.389 0.000 0.777 109 G HN 0.388 nan 8.290 nan 0.000 0.638 110 T N -0.370 114.115 114.554 -0.115 0.000 2.881 110 T HA 0.712 5.061 4.350 -0.000 0.000 0.291 110 T C 0.446 175.162 174.700 0.027 0.000 0.990 110 T CA 0.579 62.681 62.100 0.004 0.000 0.976 110 T CB 0.694 69.615 68.868 0.089 0.000 0.970 110 T HN 1.941 nan 8.240 nan 0.000 0.438 111 S N 3.962 119.660 115.700 -0.003 0.000 2.465 111 S HA 0.618 5.087 4.470 -0.000 0.000 0.279 111 S C -0.042 174.588 174.600 0.049 0.000 1.201 111 S CA -0.732 57.475 58.200 0.011 0.000 1.053 111 S CB 0.891 64.072 63.200 -0.031 0.000 0.953 111 S HN 0.596 nan 8.310 nan 0.000 0.488 112 V N 3.623 123.611 119.914 0.124 0.000 2.427 112 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 112 V C 0.132 176.275 176.094 0.081 0.000 1.034 112 V CA -0.510 61.858 62.300 0.114 0.000 0.893 112 V CB 1.651 33.592 31.823 0.197 0.000 0.982 112 V HN 1.007 nan 8.190 nan 0.000 0.452 113 T N 4.161 118.738 114.554 0.038 0.000 2.842 113 T HA 0.368 4.717 4.350 -0.000 0.000 0.308 113 T C -0.285 174.457 174.700 0.070 0.000 1.041 113 T CA -0.324 61.795 62.100 0.032 0.000 0.964 113 T CB 1.113 69.945 68.868 -0.061 0.000 0.972 113 T HN 0.327 nan 8.240 nan 0.000 0.460 114 V N 3.685 123.656 119.914 0.095 0.000 2.372 114 V HA 0.625 4.745 4.120 -0.000 0.000 0.261 114 V C 0.373 176.551 176.094 0.141 0.000 1.055 114 V CA -0.118 62.243 62.300 0.101 0.000 0.930 114 V CB 0.593 32.466 31.823 0.083 0.000 1.031 114 V HN 0.900 nan 8.190 nan 0.000 0.479 115 S N 3.020 118.827 115.700 0.178 0.000 2.570 115 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 115 S C 0.624 175.316 174.600 0.152 0.000 1.149 115 S CA 0.094 58.426 58.200 0.220 0.000 0.837 115 S CB 2.307 65.794 63.200 0.479 0.000 1.124 115 S HN 0.540 nan 8.310 nan 0.000 0.465 116 S N 1.357 117.098 115.700 0.068 0.000 2.503 116 S HA 0.411 4.881 4.470 -0.000 0.000 0.217 116 S C 0.846 175.415 174.600 -0.051 0.000 0.999 116 S CA 0.502 58.710 58.200 0.013 0.000 0.914 116 S CB -0.525 62.670 63.200 -0.009 0.000 0.782 116 S HN 1.014 nan 8.310 nan 0.000 0.520 117 A N 1.903 124.617 122.820 -0.175 0.000 2.445 117 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 117 A C 0.289 177.694 177.584 -0.299 0.000 1.075 117 A CA -0.026 51.750 52.037 -0.434 0.000 0.777 117 A CB 0.189 18.553 19.000 -1.059 0.000 1.013 117 A HN 0.497 nan 8.150 nan 0.000 0.493 118 K N 0.246 120.520 120.400 -0.210 0.000 2.219 118 K HA 0.252 4.572 4.320 -0.000 0.000 0.258 118 K C 0.267 176.926 176.600 0.097 0.000 1.008 118 K CA 0.093 56.363 56.287 -0.027 0.000 0.928 118 K CB 0.680 33.168 32.500 -0.019 0.000 0.983 118 K HN 0.701 nan 8.250 nan 0.000 0.484 119 T N 1.578 116.252 114.554 0.199 0.000 2.771 119 T HA 0.220 4.569 4.350 -0.000 0.000 0.291 119 T C -0.649 174.188 174.700 0.227 0.000 0.954 119 T CA -0.489 61.790 62.100 0.297 0.000 1.045 119 T CB 0.210 69.231 68.868 0.256 0.000 0.917 119 T HN 0.661 nan 8.240 nan 0.000 0.484 120 T N 4.321 119.040 114.554 0.275 0.000 2.906 120 T HA 0.712 5.062 4.350 -0.000 0.000 0.295 120 T C -3.035 171.746 174.700 0.135 0.000 1.061 120 T CA -1.973 60.233 62.100 0.175 0.000 1.000 120 T CB 1.830 70.774 68.868 0.126 0.000 1.103 120 T HN 0.386 nan 8.240 nan 0.000 0.486 121 P HA 0.380 nan 4.420 nan 0.000 0.278 121 P C -2.720 174.487 177.300 -0.155 0.000 1.238 121 P CA -1.672 61.352 63.100 -0.126 0.000 0.794 121 P CB -0.036 31.634 31.700 -0.050 0.000 0.955 122 P HA 0.188 nan 4.420 nan 0.000 0.279 122 P C -0.632 176.569 177.300 -0.165 0.000 1.252 122 P CA -0.379 62.621 63.100 -0.167 0.000 0.811 122 P CB 0.706 32.190 31.700 -0.360 0.000 1.035 123 S N 0.581 116.186 115.700 -0.158 0.000 2.438 123 S HA 0.320 4.789 4.470 -0.000 0.000 0.316 123 S C -0.050 174.199 174.600 -0.586 0.000 1.084 123 S CA -0.582 57.390 58.200 -0.380 0.000 1.107 123 S CB 0.391 63.372 63.200 -0.366 0.000 0.981 123 S HN 0.166 nan 8.310 nan 0.000 0.466 124 V N 5.290 124.879 119.914 -0.543 0.000 2.364 124 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 124 V C -0.983 174.849 176.094 -0.436 0.000 1.036 124 V CA -0.422 61.646 62.300 -0.386 0.000 0.880 124 V CB -0.088 31.601 31.823 -0.225 0.000 0.991 124 V HN 0.799 nan 8.190 nan 0.000 0.460 125 Y N 6.446 126.762 120.300 0.027 0.000 2.341 125 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 125 Y C -2.081 173.856 175.900 0.061 0.000 0.965 125 Y CA -2.812 55.312 58.100 0.041 0.000 1.108 125 Y CB 2.281 40.769 38.460 0.047 0.000 1.180 125 Y HN 0.453 nan 8.280 nan 0.000 0.458 126 P HA 0.193 nan 4.420 nan 0.000 0.279 126 P C -1.001 176.415 177.300 0.193 0.000 1.239 126 P CA -0.151 63.059 63.100 0.184 0.000 0.789 126 P CB 1.431 33.215 31.700 0.140 0.000 0.933 127 L N 2.436 123.788 121.223 0.216 0.000 2.318 127 L HA 0.629 4.968 4.340 -0.000 0.000 0.277 127 L C 0.242 177.241 176.870 0.216 0.000 1.008 127 L CA -0.675 54.281 54.840 0.193 0.000 0.846 127 L CB 1.397 43.568 42.059 0.187 0.000 1.220 127 L HN 0.361 nan 8.230 nan 0.000 0.423 128 A N 4.921 127.860 122.820 0.198 0.000 2.331 128 A HA 0.890 5.210 4.320 -0.000 0.000 0.320 128 A C -2.133 175.569 177.584 0.197 0.000 1.138 128 A CA -1.183 51.014 52.037 0.267 0.000 0.790 128 A CB 0.613 19.762 19.000 0.249 0.000 1.206 128 A HN 0.504 nan 8.150 nan 0.000 0.470 129 P HA 0.306 nan 4.420 nan 0.000 0.271 129 P C 0.576 177.901 177.300 0.043 0.000 1.244 129 P CA -0.011 63.115 63.100 0.043 0.000 0.793 129 P CB 0.344 31.984 31.700 -0.100 0.000 0.984 130 G N -0.226 108.576 108.800 0.003 0.000 2.667 130 G HA2 0.204 4.164 3.960 -0.000 0.000 0.250 130 G HA3 0.204 4.164 3.960 -0.000 0.000 0.250 130 G C 1.205 176.103 174.900 -0.004 0.000 1.212 130 G CA 0.078 45.182 45.100 0.007 0.000 0.874 130 G HN 0.556 nan 8.290 nan 0.000 0.561 131 S N -0.056 115.650 115.700 0.009 0.000 2.399 131 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 131 S C 1.470 176.060 174.600 -0.017 0.000 1.022 131 S CA 1.027 59.232 58.200 0.009 0.000 0.983 131 S CB -0.326 62.884 63.200 0.017 0.000 0.803 131 S HN 1.080 nan 8.310 nan 0.000 0.480 132 A N 0.877 123.682 122.820 -0.024 0.000 2.301 132 A HA 0.763 5.083 4.320 -0.000 0.000 0.287 132 A C 1.406 178.953 177.584 -0.061 0.000 1.274 132 A CA -0.065 51.951 52.037 -0.036 0.000 0.865 132 A CB -0.658 18.326 19.000 -0.026 0.000 1.324 132 A HN 1.633 nan 8.150 nan 0.000 0.508 133 A N -2.186 120.598 122.820 -0.060 0.000 2.945 133 A HA -0.151 4.169 4.320 -0.000 0.000 0.263 133 A C 0.676 178.196 177.584 -0.108 0.000 1.293 133 A CA 1.611 53.602 52.037 -0.077 0.000 0.944 133 A CB -2.325 16.626 19.000 -0.081 0.000 1.093 133 A HN 0.774 nan 8.150 nan 0.000 0.786 134 Q N -1.704 118.033 119.800 -0.104 0.000 2.177 134 Q HA 0.537 4.877 4.340 -0.000 0.000 0.183 134 Q C 1.387 177.334 176.000 -0.087 0.000 1.040 134 Q CA 0.792 56.519 55.803 -0.127 0.000 1.089 134 Q CB -0.018 28.650 28.738 -0.116 0.000 1.130 134 Q HN 1.057 nan 8.270 nan 0.000 0.575 135 T N -1.331 113.177 114.554 -0.077 0.000 6.387 135 T HA -0.234 4.115 4.350 -0.000 0.000 0.290 135 T C 0.083 174.752 174.700 -0.052 0.000 1.901 135 T CA 1.383 63.454 62.100 -0.048 0.000 3.035 135 T CB -1.708 67.141 68.868 -0.032 0.000 1.917 135 T HN 0.606 nan 8.240 nan 0.000 1.121 136 N N 0.035 118.690 118.700 -0.075 0.000 2.515 136 N HA 0.542 5.282 4.740 -0.000 0.000 0.279 136 N C 1.281 176.755 175.510 -0.060 0.000 1.164 136 N CA 0.486 53.495 53.050 -0.069 0.000 0.982 136 N CB 1.132 39.566 38.487 -0.088 0.000 1.170 136 N HN 0.117 nan 8.380 nan 0.000 0.474 137 S N 2.032 117.707 115.700 -0.043 0.000 2.392 137 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 137 S C 0.859 175.441 174.600 -0.031 0.000 1.041 137 S CA 1.114 59.296 58.200 -0.029 0.000 1.100 137 S CB -0.059 63.128 63.200 -0.022 0.000 1.029 137 S HN 0.488 nan 8.310 nan 0.000 0.424 138 M N 0.392 119.968 119.600 -0.039 0.000 2.679 138 M HA 0.673 5.152 4.480 -0.000 0.000 0.287 138 M C -0.386 175.863 176.300 -0.086 0.000 1.202 138 M CA -0.516 54.761 55.300 -0.038 0.000 0.911 138 M CB 1.188 33.774 32.600 -0.023 0.000 1.556 138 M HN 0.283 nan 8.290 nan 0.000 0.511 139 V N 0.061 119.923 119.914 -0.086 0.000 3.000 139 V HA 0.500 4.620 4.120 -0.000 0.000 0.300 139 V C -1.362 174.675 176.094 -0.096 0.000 1.251 139 V CA -0.303 61.879 62.300 -0.196 0.000 0.972 139 V CB 2.549 34.103 31.823 -0.449 0.000 1.065 139 V HN 0.945 nan 8.190 nan 0.000 0.431 140 T N 7.302 121.787 114.554 -0.114 0.000 2.797 140 T HA 0.610 4.959 4.350 -0.000 0.000 0.279 140 T C -0.530 174.221 174.700 0.084 0.000 0.991 140 T CA -0.435 61.660 62.100 -0.008 0.000 0.979 140 T CB 1.230 70.093 68.868 -0.009 0.000 0.943 140 T HN 0.455 nan 8.240 nan 0.000 0.444 141 L N 2.081 123.366 121.223 0.102 0.000 2.448 141 L HA 0.872 5.212 4.340 -0.000 0.000 0.258 141 L C 0.905 177.813 176.870 0.064 0.000 1.104 141 L CA -0.008 54.907 54.840 0.124 0.000 0.800 141 L CB 1.063 43.062 42.059 -0.100 0.000 1.241 141 L HN 0.899 nan 8.230 nan 0.000 0.472 142 G N -0.797 108.128 108.800 0.208 0.000 2.677 142 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 142 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 142 G C -2.162 173.024 174.900 0.476 0.000 1.435 142 G CA -0.268 45.018 45.100 0.311 0.000 0.826 142 G HN 0.624 nan 8.290 nan 0.000 0.491 143 c N 0.884 119.750 118.600 0.442 0.000 2.716 143 c HA 0.661 5.231 4.570 -0.000 0.000 0.366 143 c C -1.033 173.194 174.090 0.227 0.000 1.073 143 c CA -0.672 55.844 56.329 0.312 0.000 1.260 143 c CB 0.296 42.936 42.510 0.217 0.000 1.755 143 c HN 0.865 nan 8.230 nan 0.000 0.475 144 L N 6.561 127.903 121.223 0.198 0.000 2.296 144 L HA 0.806 5.146 4.340 -0.000 0.000 0.286 144 L C -0.675 176.283 176.870 0.147 0.000 1.023 144 L CA 0.056 55.014 54.840 0.197 0.000 0.812 144 L CB 1.644 43.848 42.059 0.242 0.000 1.223 144 L HN 0.505 nan 8.230 nan 0.000 0.421 145 V N 5.448 125.449 119.914 0.145 0.000 2.350 145 V HA 0.488 4.607 4.120 -0.000 0.000 0.285 145 V C -0.209 176.028 176.094 0.238 0.000 1.014 145 V CA -0.714 61.649 62.300 0.106 0.000 0.831 145 V CB 1.137 32.993 31.823 0.055 0.000 1.000 145 V HN 0.736 nan 8.190 nan 0.000 0.433 146 K N 3.330 123.845 120.400 0.191 0.000 2.324 146 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 146 K C 0.286 177.015 176.600 0.215 0.000 0.932 146 K CA 0.058 56.481 56.287 0.228 0.000 0.799 146 K CB 1.820 34.473 32.500 0.255 0.000 1.154 146 K HN 1.055 nan 8.250 nan 0.000 0.425 147 G N 3.928 112.833 108.800 0.176 0.000 2.587 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.274 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.274 147 G C -1.217 173.804 174.900 0.202 0.000 1.046 147 G CA 0.545 45.717 45.100 0.121 0.000 1.308 147 G HN 0.717 nan 8.290 nan 0.000 0.529 148 Y N -1.293 119.091 120.300 0.139 0.000 2.592 148 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 148 Y C 0.069 176.227 175.900 0.430 0.000 1.136 148 Y CA -2.080 56.116 58.100 0.160 0.000 1.042 148 Y CB 0.744 39.176 38.460 -0.047 0.000 1.325 148 Y HN 0.292 nan 8.280 nan 0.000 0.457 149 F N 2.138 122.308 119.950 0.367 0.000 2.602 149 F HA 0.504 5.030 4.527 -0.000 0.000 0.284 149 F C -2.143 173.889 175.800 0.387 0.000 1.111 149 F CA -1.011 57.193 58.000 0.339 0.000 1.405 149 F CB -0.087 39.032 39.000 0.198 0.000 1.121 149 F HN 0.346 nan 8.300 nan 0.000 0.603 150 P HA 0.080 nan 4.420 nan 0.000 0.280 150 P C 0.364 177.626 177.300 -0.062 0.000 1.244 150 P CA 0.209 63.252 63.100 -0.094 0.000 0.784 150 P CB 1.103 32.751 31.700 -0.085 0.000 0.913 151 E N 1.505 121.511 120.200 -0.324 0.000 2.358 151 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 151 E C -1.333 175.184 176.600 -0.137 0.000 1.010 151 E CA 0.146 56.311 56.400 -0.392 0.000 0.856 151 E CB -1.414 27.936 29.700 -0.583 0.000 0.795 151 E HN 0.483 nan 8.360 nan 0.000 0.504 152 P HA 0.002 nan 4.420 nan 0.000 0.269 152 P C -0.986 176.238 177.300 -0.126 0.000 1.252 152 P CA 0.195 63.226 63.100 -0.116 0.000 0.780 152 P CB 0.695 32.317 31.700 -0.130 0.000 0.829 153 V N 0.957 120.814 119.914 -0.095 0.000 2.623 153 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 153 V C -0.182 175.861 176.094 -0.085 0.000 1.054 153 V CA -0.828 61.396 62.300 -0.126 0.000 0.882 153 V CB 1.616 33.295 31.823 -0.240 0.000 1.002 153 V HN 0.492 nan 8.190 nan 0.000 0.424 154 T N 1.118 115.619 114.554 -0.088 0.000 2.758 154 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 154 T C -0.391 174.256 174.700 -0.089 0.000 0.981 154 T CA -0.682 61.377 62.100 -0.069 0.000 0.965 154 T CB 1.353 70.185 68.868 -0.060 0.000 0.927 154 T HN 0.786 nan 8.240 nan 0.000 0.448 155 V N 4.253 124.124 119.914 -0.072 0.000 2.378 155 V HA 0.656 4.776 4.120 -0.000 0.000 0.288 155 V C 0.580 176.609 176.094 -0.108 0.000 1.016 155 V CA -0.751 61.475 62.300 -0.124 0.000 0.840 155 V CB 0.945 32.723 31.823 -0.075 0.000 0.994 155 V HN 1.203 nan 8.190 nan 0.000 0.431 156 T N 0.274 114.714 114.554 -0.190 0.000 2.924 156 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 156 T C -1.284 173.261 174.700 -0.258 0.000 1.045 156 T CA -0.716 61.322 62.100 -0.102 0.000 1.015 156 T CB 1.840 70.683 68.868 -0.041 0.000 1.103 156 T HN 0.437 nan 8.240 nan 0.000 0.496 157 W N 1.449 122.750 121.300 0.001 0.000 2.411 157 W HA 0.522 5.181 4.660 -0.001 0.000 0.317 157 W C 0.129 176.647 176.519 -0.003 0.000 1.030 157 W CA -0.458 56.889 57.345 0.004 0.000 1.239 157 W CB 0.726 30.195 29.460 0.015 0.000 1.304 157 W HN 0.795 nan 8.180 nan 0.000 0.437 158 N N 2.438 121.237 118.700 0.165 0.000 2.725 158 N HA -0.235 4.504 4.740 -0.000 0.000 0.251 158 N C 0.117 175.657 175.510 0.050 0.000 1.031 158 N CA 1.647 54.752 53.050 0.092 0.000 0.720 158 N CB -1.575 36.978 38.487 0.109 0.000 0.930 158 N HN 0.568 nan 8.380 nan 0.000 0.543 159 S N -2.526 113.183 115.700 0.014 0.000 3.587 159 S HA -0.158 4.312 4.470 -0.000 0.000 0.337 159 S C 1.288 175.900 174.600 0.019 0.000 1.119 159 S CA 1.886 60.086 58.200 0.000 0.000 0.976 159 S CB -1.573 61.624 63.200 -0.005 0.000 0.922 159 S HN 1.603 nan 8.310 nan 0.000 0.503 160 G N -0.362 108.465 108.800 0.045 0.000 2.175 160 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 160 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 160 G C 0.901 175.835 174.900 0.057 0.000 0.982 160 G CA 0.975 46.107 45.100 0.053 0.000 0.641 160 G HN 1.101 nan 8.290 nan 0.000 0.527 161 S N -0.846 114.891 115.700 0.062 0.000 2.400 161 S HA 0.166 4.635 4.470 -0.000 0.000 0.232 161 S C 1.179 175.813 174.600 0.057 0.000 1.025 161 S CA 1.203 59.435 58.200 0.053 0.000 0.993 161 S CB -0.181 63.050 63.200 0.052 0.000 0.808 161 S HN 0.567 nan 8.310 nan 0.000 0.478 162 L N 1.271 122.547 121.223 0.087 0.000 2.307 162 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 162 L C 0.843 177.753 176.870 0.066 0.000 1.023 162 L CA -0.237 54.643 54.840 0.067 0.000 0.810 162 L CB 2.059 44.158 42.059 0.066 0.000 1.231 162 L HN 0.223 nan 8.230 nan 0.000 0.423 163 S N -1.079 114.635 115.700 0.023 0.000 2.882 163 S HA 0.164 4.634 4.470 -0.000 0.000 0.258 163 S C 0.620 175.199 174.600 -0.035 0.000 1.081 163 S CA -0.316 57.889 58.200 0.008 0.000 0.886 163 S CB 0.417 63.621 63.200 0.006 0.000 0.855 163 S HN 0.421 nan 8.310 nan 0.000 0.467 164 S N 1.419 117.095 115.700 -0.039 0.000 2.565 164 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 164 S C 0.998 175.549 174.600 -0.083 0.000 1.309 164 S CA 0.281 58.445 58.200 -0.060 0.000 1.043 164 S CB 0.692 63.870 63.200 -0.036 0.000 0.939 164 S HN 1.413 nan 8.310 nan 0.000 0.504 165 G N 1.409 110.138 108.800 -0.118 0.000 2.198 165 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.257 165 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.257 165 G C -0.185 174.616 174.900 -0.165 0.000 1.042 165 G CA -0.026 45.010 45.100 -0.107 0.000 0.791 165 G HN 0.686 nan 8.290 nan 0.000 0.502 166 V N 1.889 121.634 119.914 -0.282 0.000 2.417 166 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 166 V C -0.089 175.766 176.094 -0.399 0.000 1.024 166 V CA -0.945 61.223 62.300 -0.220 0.000 0.861 166 V CB 1.636 33.413 31.823 -0.076 0.000 0.985 166 V HN 0.386 nan 8.190 nan 0.000 0.436 167 H N 2.457 121.504 119.070 -0.038 0.000 2.762 167 H HA 0.367 4.922 4.556 -0.000 0.000 0.310 167 H C -0.519 174.696 175.328 -0.189 0.000 1.004 167 H CA -0.423 55.502 56.048 -0.205 0.000 1.267 167 H CB 1.882 31.450 29.762 -0.323 0.000 1.437 167 H HN 0.510 nan 8.280 nan 0.000 0.498 168 T N 4.867 119.368 114.554 -0.089 0.000 2.744 168 T HA 0.280 4.630 4.350 -0.000 0.000 0.291 168 T C 0.196 174.842 174.700 -0.091 0.000 0.957 168 T CA -0.425 61.702 62.100 0.044 0.000 1.002 168 T CB 0.103 69.027 68.868 0.093 0.000 0.919 168 T HN 0.215 nan 8.240 nan 0.000 0.468 169 F N 3.982 124.019 119.950 0.146 0.000 2.408 169 F HA 0.398 4.925 4.527 -0.000 0.000 0.344 169 F C -1.809 174.060 175.800 0.115 0.000 1.112 169 F CA -2.665 55.408 58.000 0.123 0.000 1.096 169 F CB 0.539 39.608 39.000 0.116 0.000 1.129 169 F HN 0.334 nan 8.300 nan 0.000 0.486 170 P HA 0.087 nan 4.420 nan 0.000 0.267 170 P C -0.721 176.706 177.300 0.211 0.000 1.200 170 P CA -0.225 62.983 63.100 0.181 0.000 0.772 170 P CB 0.502 32.287 31.700 0.141 0.000 0.855 171 A N 2.695 125.634 122.820 0.199 0.000 2.407 171 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 171 A C -0.243 177.500 177.584 0.263 0.000 1.082 171 A CA -0.148 52.038 52.037 0.249 0.000 0.785 171 A CB 0.069 19.226 19.000 0.261 0.000 1.020 171 A HN 0.376 nan 8.150 nan 0.000 0.489 172 V N 2.942 122.998 119.914 0.236 0.000 2.417 172 V HA 0.330 4.449 4.120 -0.000 0.000 0.291 172 V C -0.036 176.098 176.094 0.068 0.000 1.024 172 V CA -0.425 61.968 62.300 0.155 0.000 0.861 172 V CB 1.340 33.219 31.823 0.092 0.000 0.985 172 V HN 0.795 nan 8.190 nan 0.000 0.436 173 L N 5.754 126.940 121.223 -0.062 0.000 2.278 173 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 173 L C -0.078 176.682 176.870 -0.184 0.000 1.072 173 L CA -0.179 54.437 54.840 -0.374 0.000 0.819 173 L CB 1.031 42.757 42.059 -0.554 0.000 1.176 173 L HN 0.906 nan 8.230 nan 0.000 0.435 174 Q N 2.954 122.653 119.800 -0.168 0.000 2.327 174 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 174 Q C 0.083 176.019 176.000 -0.107 0.000 1.022 174 Q CA -0.288 55.456 55.803 -0.099 0.000 0.773 174 Q CB 1.660 30.366 28.738 -0.054 0.000 1.251 174 Q HN 0.651 nan 8.270 nan 0.000 0.457 175 S N 2.406 118.051 115.700 -0.092 0.000 3.231 175 S HA -0.288 4.182 4.470 -0.000 0.000 0.334 175 S C -0.113 174.412 174.600 -0.126 0.000 0.910 175 S CA 0.779 58.924 58.200 -0.091 0.000 1.342 175 S CB -1.764 61.395 63.200 -0.067 0.000 0.950 175 S HN 0.980 nan 8.310 nan 0.000 0.526 176 D N -1.271 119.036 120.400 -0.155 0.000 3.028 176 D HA -0.184 4.455 4.640 -0.000 0.000 0.207 176 D C -0.133 176.068 176.300 -0.165 0.000 1.100 176 D CA 1.716 55.578 54.000 -0.230 0.000 0.995 176 D CB -1.254 39.348 40.800 -0.330 0.000 1.108 176 D HN 0.769 nan 8.370 nan 0.000 0.421 177 L N 0.208 121.338 121.223 -0.154 0.000 2.386 177 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 177 L C -0.330 176.388 176.870 -0.253 0.000 0.993 177 L CA -0.937 53.837 54.840 -0.109 0.000 0.819 177 L CB 1.506 43.529 42.059 -0.059 0.000 1.294 177 L HN -0.208 nan 8.230 nan 0.000 0.414 178 Y N 0.727 120.857 120.300 -0.283 0.000 2.352 178 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 178 Y C 0.281 175.913 175.900 -0.447 0.000 1.166 178 Y CA -0.326 57.488 58.100 -0.477 0.000 1.182 178 Y CB 2.161 40.100 38.460 -0.868 0.000 1.216 178 Y HN 0.384 nan 8.280 nan 0.000 0.474 179 T N 4.851 119.435 114.554 0.049 0.000 2.991 179 T HA 0.595 4.945 4.350 -0.000 0.000 0.303 179 T C -1.289 173.558 174.700 0.245 0.000 1.015 179 T CA -0.759 61.449 62.100 0.180 0.000 1.007 179 T CB 0.752 69.694 68.868 0.124 0.000 1.034 179 T HN 0.614 nan 8.240 nan 0.000 0.446 180 L N 0.829 122.239 121.223 0.311 0.000 2.376 180 L HA 1.022 5.362 4.340 -0.000 0.000 0.258 180 L C -0.600 176.410 176.870 0.235 0.000 1.013 180 L CA -0.847 54.155 54.840 0.269 0.000 0.822 180 L CB 2.422 44.658 42.059 0.295 0.000 1.388 180 L HN 0.677 nan 8.230 nan 0.000 0.413 181 S N 0.575 116.420 115.700 0.243 0.000 2.599 181 S HA 0.818 5.288 4.470 -0.000 0.000 0.294 181 S C -0.660 174.189 174.600 0.415 0.000 1.094 181 S CA -0.658 57.685 58.200 0.239 0.000 0.931 181 S CB 1.730 64.984 63.200 0.089 0.000 1.093 181 S HN 0.878 nan 8.310 nan 0.000 0.488 182 S N 0.841 116.798 115.700 0.428 0.000 2.575 182 S HA 0.721 5.190 4.470 -0.000 0.000 0.278 182 S C -0.862 174.065 174.600 0.546 0.000 1.139 182 S CA -0.511 58.021 58.200 0.554 0.000 0.954 182 S CB 1.176 64.684 63.200 0.514 0.000 1.054 182 S HN 1.309 nan 8.310 nan 0.000 0.483 183 S N 2.832 118.826 115.700 0.490 0.000 2.537 183 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 183 S C -0.816 173.791 174.600 0.011 0.000 1.092 183 S CA -0.725 57.632 58.200 0.261 0.000 1.048 183 S CB 1.611 65.001 63.200 0.315 0.000 1.053 183 S HN 1.030 nan 8.310 nan 0.000 0.501 184 V N 2.095 121.838 119.914 -0.285 0.000 2.760 184 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 184 V C -0.982 174.981 176.094 -0.219 0.000 1.077 184 V CA -0.195 61.847 62.300 -0.431 0.000 0.910 184 V CB 2.219 33.383 31.823 -1.098 0.000 1.008 184 V HN 1.151 nan 8.190 nan 0.000 0.424 185 T N 6.198 120.687 114.554 -0.109 0.000 2.794 185 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 185 T C -0.488 174.197 174.700 -0.025 0.000 0.987 185 T CA -0.419 61.661 62.100 -0.034 0.000 0.993 185 T CB 1.364 70.238 68.868 0.009 0.000 0.939 185 T HN 1.126 nan 8.240 nan 0.000 0.449 186 V N 0.697 120.625 119.914 0.022 0.000 2.925 186 V HA 0.750 4.869 4.120 -0.000 0.000 0.311 186 V C -2.871 173.260 176.094 0.062 0.000 1.104 186 V CA -3.192 59.136 62.300 0.046 0.000 0.954 186 V CB 1.680 33.550 31.823 0.077 0.000 1.022 186 V HN 0.546 nan 8.190 nan 0.000 0.427 187 P HA 0.048 nan 4.420 nan 0.000 0.269 187 P C 0.930 178.275 177.300 0.076 0.000 1.211 187 P CA 0.347 63.474 63.100 0.044 0.000 0.781 187 P CB 0.756 32.477 31.700 0.035 0.000 0.877 188 S N 0.779 116.509 115.700 0.049 0.000 2.447 188 S HA -0.109 4.360 4.470 -0.000 0.000 0.233 188 S C 1.848 176.519 174.600 0.118 0.000 1.006 188 S CA 1.560 59.797 58.200 0.061 0.000 0.957 188 S CB -0.751 62.451 63.200 0.004 0.000 0.773 188 S HN 0.638 nan 8.310 nan 0.000 0.507 189 S N -0.243 115.510 115.700 0.089 0.000 2.406 189 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 189 S C 1.874 176.535 174.600 0.102 0.000 1.020 189 S CA 1.504 59.754 58.200 0.084 0.000 0.965 189 S CB -1.055 62.176 63.200 0.052 0.000 0.798 189 S HN 0.549 nan 8.310 nan 0.000 0.488 190 T N 0.359 114.981 114.554 0.113 0.000 3.148 190 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 190 T C 0.514 175.290 174.700 0.126 0.000 1.134 190 T CA -0.505 61.651 62.100 0.093 0.000 1.051 190 T CB -0.478 68.429 68.868 0.064 0.000 0.959 190 T HN 0.542 nan 8.240 nan 0.000 0.525 191 W N 2.640 123.940 121.300 0.000 0.000 1.673 191 W HA 0.221 4.880 4.660 -0.001 0.000 0.369 191 W C -1.898 174.627 176.519 0.010 0.000 1.661 191 W CA -1.550 55.798 57.345 0.004 0.000 1.821 191 W CB 0.035 29.496 29.460 0.001 0.000 1.427 191 W HN 0.027 nan 8.180 nan 0.000 0.755 192 P HA -0.091 nan 4.420 nan 0.000 0.212 192 P C -0.331 176.940 177.300 -0.049 0.000 1.069 192 P CA 1.219 64.234 63.100 -0.141 0.000 1.331 192 P CB 0.032 31.717 31.700 -0.025 0.000 1.513 193 S N 0.442 116.102 115.700 -0.067 0.000 4.428 193 S HA 0.035 4.505 4.470 -0.000 0.000 0.199 193 S C 0.078 174.654 174.600 -0.039 0.000 1.156 193 S CA -0.229 57.955 58.200 -0.027 0.000 1.134 193 S CB 0.173 63.378 63.200 0.009 0.000 1.531 193 S HN 0.313 nan 8.310 nan 0.000 0.551 194 E N 3.427 123.601 120.200 -0.042 0.000 2.194 194 E HA 0.323 4.673 4.350 -0.000 0.000 0.284 194 E C -0.857 175.703 176.600 -0.067 0.000 1.035 194 E CA 0.014 56.393 56.400 -0.036 0.000 0.836 194 E CB 0.566 30.258 29.700 -0.013 0.000 1.070 194 E HN 0.195 nan 8.360 nan 0.000 0.401 195 T N 2.337 116.862 114.554 -0.048 0.000 2.793 195 T HA 0.135 4.485 4.350 -0.000 0.000 0.289 195 T C 0.338 175.026 174.700 -0.020 0.000 0.956 195 T CA -0.179 61.891 62.100 -0.050 0.000 1.177 195 T CB 0.111 68.962 68.868 -0.028 0.000 0.897 195 T HN 0.113 nan 8.240 nan 0.000 0.533 196 V N 5.081 124.976 119.914 -0.031 0.000 2.370 196 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 196 V C 0.415 176.599 176.094 0.151 0.000 1.023 196 V CA -0.644 61.697 62.300 0.068 0.000 0.857 196 V CB 1.479 33.314 31.823 0.019 0.000 0.985 196 V HN 0.936 nan 8.190 nan 0.000 0.443 197 T N 3.601 118.273 114.554 0.196 0.000 2.824 197 T HA 0.254 4.604 4.350 -0.000 0.000 0.282 197 T C -0.408 174.276 174.700 -0.028 0.000 0.993 197 T CA -0.337 61.818 62.100 0.092 0.000 0.967 197 T CB 1.399 70.273 68.868 0.010 0.000 0.960 197 T HN 0.776 nan 8.240 nan 0.000 0.441 198 c N 4.578 122.995 118.600 -0.304 0.000 2.482 198 c HA 0.442 5.011 4.570 -0.000 0.000 0.378 198 c C 0.050 173.835 174.090 -0.508 0.000 1.284 198 c CA -0.672 55.118 56.329 -0.898 0.000 1.826 198 c CB -1.777 40.230 42.510 -0.837 0.000 2.473 198 c HN 0.908 nan 8.230 nan 0.000 0.562 199 N N 4.246 122.635 118.700 -0.519 0.000 2.476 199 N HA 0.524 5.264 4.740 -0.000 0.000 0.257 199 N C -1.229 174.117 175.510 -0.274 0.000 0.970 199 N CA -0.479 52.394 53.050 -0.296 0.000 0.938 199 N CB 1.638 40.004 38.487 -0.202 0.000 1.144 199 N HN 0.449 nan 8.380 nan 0.000 0.500 200 V N 1.344 121.128 119.914 -0.217 0.000 2.448 200 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 200 V C -0.142 175.873 176.094 -0.130 0.000 1.025 200 V CA -0.748 61.442 62.300 -0.184 0.000 0.859 200 V CB 1.241 32.946 31.823 -0.196 0.000 0.988 200 V HN 0.754 nan 8.190 nan 0.000 0.431 201 A N 3.319 126.075 122.820 -0.108 0.000 2.355 201 A HA 0.799 5.119 4.320 -0.000 0.000 0.324 201 A C -0.608 176.958 177.584 -0.029 0.000 1.117 201 A CA -0.469 51.528 52.037 -0.066 0.000 0.785 201 A CB 1.109 20.069 19.000 -0.067 0.000 1.254 201 A HN 0.952 nan 8.150 nan 0.000 0.453 202 H N 3.919 122.912 119.070 -0.128 0.000 2.852 202 H HA 0.224 4.780 4.556 -0.000 0.000 0.274 202 H C -2.341 172.944 175.328 -0.072 0.000 1.321 202 H CA -1.359 54.611 56.048 -0.129 0.000 1.582 202 H CB 1.893 31.562 29.762 -0.155 0.000 1.699 202 H HN 0.474 nan 8.280 nan 0.000 0.546 203 P HA -0.123 nan 4.420 nan 0.000 0.215 203 P C 1.341 178.555 177.300 -0.144 0.000 1.153 203 P CA 1.459 64.471 63.100 -0.147 0.000 0.853 203 P CB 0.312 31.930 31.700 -0.136 0.000 0.788 204 A N 0.840 123.504 122.820 -0.260 0.000 1.902 204 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 204 A C 2.369 179.951 177.584 -0.004 0.000 1.181 204 A CA 2.370 54.327 52.037 -0.133 0.000 0.623 204 A CB -1.415 17.494 19.000 -0.151 0.000 0.818 204 A HN 0.404 nan 8.150 nan 0.000 0.443 205 S N -1.886 113.869 115.700 0.092 0.000 2.558 205 S HA 0.170 4.639 4.470 -0.000 0.000 0.217 205 S C 0.652 175.319 174.600 0.113 0.000 0.975 205 S CA 0.837 59.148 58.200 0.184 0.000 0.912 205 S CB -0.406 62.987 63.200 0.321 0.000 0.776 205 S HN 0.824 nan 8.310 nan 0.000 0.526 206 S N 1.435 117.175 115.700 0.067 0.000 3.706 206 S HA -0.119 4.351 4.470 -0.000 0.000 0.363 206 S C 0.178 174.801 174.600 0.037 0.000 0.999 206 S CA 0.870 59.088 58.200 0.030 0.000 1.143 206 S CB -2.530 60.679 63.200 0.015 0.000 0.902 206 S HN 1.120 nan 8.310 nan 0.000 0.476 207 T N -0.834 113.759 114.554 0.065 0.000 2.807 207 T HA 0.678 5.027 4.350 -0.000 0.000 0.279 207 T C -0.775 173.927 174.700 0.004 0.000 0.993 207 T CA -0.952 61.165 62.100 0.028 0.000 0.970 207 T CB 1.856 70.732 68.868 0.014 0.000 0.950 207 T HN 0.239 nan 8.240 nan 0.000 0.441 208 K N 2.425 122.810 120.400 -0.025 0.000 2.463 208 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 208 K C -1.396 175.166 176.600 -0.063 0.000 0.942 208 K CA -0.928 55.331 56.287 -0.046 0.000 0.814 208 K CB 2.524 34.999 32.500 -0.042 0.000 1.122 208 K HN 0.441 nan 8.250 nan 0.000 0.425 209 V N 2.885 122.746 119.914 -0.088 0.000 2.487 209 V HA 0.238 4.358 4.120 -0.000 0.000 0.298 209 V C -0.739 175.286 176.094 -0.115 0.000 1.028 209 V CA -0.912 61.329 62.300 -0.098 0.000 0.860 209 V CB 1.867 33.620 31.823 -0.117 0.000 0.991 209 V HN 0.683 nan 8.190 nan 0.000 0.427 210 D N 3.471 123.814 120.400 -0.096 0.000 2.163 210 D HA 0.634 5.274 4.640 -0.000 0.000 0.248 210 D C -0.370 175.878 176.300 -0.087 0.000 1.035 210 D CA -0.539 53.399 54.000 -0.103 0.000 0.872 210 D CB 2.124 42.879 40.800 -0.076 0.000 1.183 210 D HN 0.321 nan 8.370 nan 0.000 0.445 211 K N 1.379 121.723 120.400 -0.094 0.000 2.668 211 K HA 0.189 4.508 4.320 -0.000 0.000 0.246 211 K C -1.058 175.531 176.600 -0.018 0.000 0.976 211 K CA -0.778 55.479 56.287 -0.050 0.000 0.902 211 K CB 0.719 33.191 32.500 -0.046 0.000 1.172 211 K HN 0.254 nan 8.250 nan 0.000 0.452 212 K N 4.650 125.047 120.400 -0.006 0.000 2.401 212 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 212 K C 0.123 176.736 176.600 0.021 0.000 1.018 212 K CA -0.335 55.956 56.287 0.007 0.000 0.981 212 K CB 0.522 33.015 32.500 -0.011 0.000 0.933 212 K HN 0.209 nan 8.250 nan 0.000 0.477 213 I N 0.000 120.584 120.570 0.023 0.000 2.984 213 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 213 I CA 0.000 61.312 61.300 0.019 0.000 1.566 213 I CB 0.000 38.038 38.000 0.064 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494