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 1la2_1_C DATA FIRST_RESID 10 DATA SEQUENCE TSVKVVTDKC TYKDNELLTK YSYENAVVTK TASGRFDVTP TVQDYVFKLD DATA SEQUENCE LKKPEKLGIX LIGLGGNNGS TLVASVLANK HNVEFQTKEG VKQPNYFGSX DATA SEQUENCE TQCSTLKLGI DAEGNDVYAP FNSLLPXVSP NDFVVSGWDI NNADLYEAXQ DATA SEQUENCE RSQVLEYDLQ QRLKAKXSLV KPLPSIYYPD FIAANQDERA NNCINLDEKG DATA SEQUENCE NVTTRGKWTH LQRIRRDIQN FKEENALDKV IVLWTANTER YVEVSPGVND DATA SEQUENCE TXENLLQSIK NDHEEIAPST IFAAASILEG VPYINGSPQN TFVPGLVQLA DATA SEQUENCE EHEGTFIAGD DLKSGQTKLK SVLAQFLVDA GIKPVSIASY NHLGNNDGYN DATA SEQUENCE LSAPKXXXXX XXXXXSVIDD IIASNDILYN DKLGKKVDHC IVIKYXKPVG DATA SEQUENCE DSKVAXDEYY SELXLGGHNR ISIHNVCEDS LLATPLIIDL LVXTEFCTRV DATA SEQUENCE SYKKVDPVKE DAGKFENFYP VLTFLSYWLK APLTRPGFHP VNGLNKQRTA DATA SEQUENCE LENFLRLLIG LPSQNELRFE ERLL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.688 174.700 -0.020 0.000 1.109 10 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 10 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 11 S N 0.788 116.473 115.700 -0.025 0.000 2.768 11 S HA 0.898 5.364 4.470 -0.007 0.000 0.300 11 S C -0.499 174.080 174.600 -0.034 0.000 1.122 11 S CA -0.495 57.686 58.200 -0.031 0.000 0.995 11 S CB 1.189 64.369 63.200 -0.034 0.000 1.195 11 S HN 0.323 nan 8.310 nan 0.000 0.547 12 V N 2.814 122.706 119.914 -0.037 0.000 2.409 12 V HA 0.474 4.590 4.120 -0.007 0.000 0.290 12 V C -1.106 174.969 176.094 -0.032 0.000 1.017 12 V CA -0.785 61.493 62.300 -0.037 0.000 0.841 12 V CB 1.285 33.081 31.823 -0.045 0.000 1.003 12 V HN 0.713 nan 8.190 nan 0.000 0.426 13 K N 3.546 123.924 120.400 -0.037 0.000 2.234 13 K HA 0.679 4.995 4.320 -0.007 0.000 0.277 13 K C -0.755 175.834 176.600 -0.017 0.000 1.038 13 K CA -0.226 56.037 56.287 -0.041 0.000 0.888 13 K CB 1.737 34.201 32.500 -0.060 0.000 1.091 13 K HN 0.463 nan 8.250 nan 0.000 0.467 14 V N 3.641 123.561 119.914 0.009 0.000 2.448 14 V HA 0.306 4.422 4.120 -0.007 0.000 0.295 14 V C -0.445 175.670 176.094 0.036 0.000 1.025 14 V CA -1.166 61.145 62.300 0.019 0.000 0.859 14 V CB 1.884 33.722 31.823 0.024 0.000 0.988 14 V HN 0.413 nan 8.190 nan 0.000 0.431 15 V N 4.933 124.862 119.914 0.024 0.000 2.387 15 V HA 0.459 4.575 4.120 -0.007 0.000 0.260 15 V C 0.370 176.488 176.094 0.041 0.000 1.054 15 V CA 0.442 62.760 62.300 0.031 0.000 0.967 15 V CB 0.315 32.149 31.823 0.018 0.000 1.036 15 V HN 1.069 nan 8.190 nan 0.000 0.481 16 T N 2.893 117.482 114.554 0.058 0.000 2.889 16 T HA 0.281 4.627 4.350 -0.007 0.000 0.315 16 T C 0.180 174.920 174.700 0.066 0.000 1.291 16 T CA -0.588 61.548 62.100 0.059 0.000 1.028 16 T CB 1.940 70.846 68.868 0.063 0.000 1.235 16 T HN 0.751 nan 8.240 nan 0.000 0.491 17 D N 0.163 120.598 120.400 0.059 0.000 2.340 17 D HA 0.079 4.715 4.640 -0.007 0.000 0.217 17 D C 0.756 177.094 176.300 0.065 0.000 1.081 17 D CA -0.046 53.989 54.000 0.058 0.000 0.842 17 D CB 0.425 41.255 40.800 0.049 0.000 0.934 17 D HN 0.429 nan 8.370 nan 0.000 0.511 18 K N -0.303 120.140 120.400 0.072 0.000 2.354 18 K HA 0.185 4.501 4.320 -0.007 0.000 0.194 18 K C 0.171 176.814 176.600 0.072 0.000 1.045 18 K CA 0.102 56.439 56.287 0.084 0.000 1.026 18 K CB 0.849 33.410 32.500 0.101 0.000 0.866 18 K HN 0.073 nan 8.250 nan 0.000 0.530 19 C N 1.974 121.309 119.300 0.057 0.000 2.345 19 C HA 0.458 4.914 4.460 -0.007 0.000 0.323 19 C C 0.167 175.168 174.990 0.019 0.000 1.276 19 C CA -0.930 58.090 59.018 0.004 0.000 1.543 19 C CB 0.985 28.733 27.740 0.013 0.000 2.211 19 C HN 0.350 nan 8.230 nan 0.000 0.493 20 T N 0.292 114.802 114.554 -0.073 0.000 2.879 20 T HA 0.604 4.950 4.350 -0.007 0.000 0.290 20 T C -1.285 173.349 174.700 -0.110 0.000 0.993 20 T CA -0.415 61.687 62.100 0.004 0.000 0.975 20 T CB 0.641 69.524 68.868 0.026 0.000 0.981 20 T HN 0.479 nan 8.240 nan 0.000 0.439 21 Y N 2.989 123.296 120.300 0.012 0.000 2.335 21 Y HA 0.624 5.174 4.550 -0.001 0.000 0.339 21 Y C 0.312 176.211 175.900 -0.002 0.000 0.987 21 Y CA -0.751 57.351 58.100 0.002 0.000 1.140 21 Y CB 1.480 39.939 38.460 -0.001 0.000 1.173 21 Y HN 0.848 nan 8.280 nan 0.000 0.486 22 K N 0.438 120.893 120.400 0.091 0.000 2.532 22 K HA 0.420 4.736 4.320 -0.007 0.000 0.265 22 K C -0.837 175.778 176.600 0.025 0.000 0.948 22 K CA -0.916 55.402 56.287 0.051 0.000 0.842 22 K CB 1.198 33.711 32.500 0.021 0.000 1.392 22 K HN 0.412 nan 8.250 nan 0.000 0.436 23 D N 1.622 122.034 120.400 0.019 0.000 2.713 23 D HA -0.265 4.370 4.640 -0.007 0.000 0.231 23 D C -0.504 175.799 176.300 0.006 0.000 1.173 23 D CA 1.693 55.696 54.000 0.005 0.000 0.628 23 D CB -0.850 39.942 40.800 -0.013 0.000 1.033 23 D HN 0.960 nan 8.370 nan 0.000 0.419 24 N N -0.117 118.601 118.700 0.031 0.000 2.756 24 N HA -0.224 4.512 4.740 -0.007 0.000 0.248 24 N C -1.181 174.342 175.510 0.022 0.000 1.062 24 N CA 1.630 54.703 53.050 0.039 0.000 0.696 24 N CB -0.292 38.207 38.487 0.020 0.000 0.946 24 N HN 0.586 nan 8.380 nan 0.000 0.548 25 E N -0.639 119.570 120.200 0.015 0.000 2.390 25 E HA 0.438 4.784 4.350 -0.007 0.000 0.277 25 E C -1.412 175.125 176.600 -0.105 0.000 0.939 25 E CA -1.031 55.341 56.400 -0.046 0.000 0.769 25 E CB 1.472 31.119 29.700 -0.088 0.000 1.251 25 E HN 0.103 nan 8.360 nan 0.000 0.450 26 L N 2.856 123.975 121.223 -0.174 0.000 2.298 26 L HA 0.432 4.768 4.340 -0.007 0.000 0.284 26 L C -1.623 175.126 176.870 -0.202 0.000 1.013 26 L CA -0.295 54.337 54.840 -0.346 0.000 0.824 26 L CB 0.759 42.584 42.059 -0.391 0.000 1.221 26 L HN 0.434 nan 8.230 nan 0.000 0.418 27 L N 5.346 126.460 121.223 -0.181 0.000 2.280 27 L HA 0.613 4.949 4.340 -0.007 0.000 0.287 27 L C -0.324 176.551 176.870 0.009 0.000 1.023 27 L CA -0.253 54.574 54.840 -0.022 0.000 0.819 27 L CB 1.602 43.664 42.059 0.006 0.000 1.212 27 L HN 0.591 nan 8.230 nan 0.000 0.420 28 T N 2.250 116.878 114.554 0.123 0.000 2.861 28 T HA 0.419 4.765 4.350 -0.007 0.000 0.287 28 T C -0.485 174.385 174.700 0.282 0.000 1.003 28 T CA -0.930 61.258 62.100 0.147 0.000 0.977 28 T CB 2.031 70.952 68.868 0.088 0.000 0.996 28 T HN 0.368 nan 8.240 nan 0.000 0.448 29 K N 1.753 122.299 120.400 0.243 0.000 2.118 29 K HA 0.634 4.950 4.320 -0.007 0.000 0.267 29 K C -1.377 175.463 176.600 0.401 0.000 0.991 29 K CA -0.900 55.558 56.287 0.284 0.000 0.916 29 K CB 1.273 33.880 32.500 0.178 0.000 1.041 29 K HN 0.626 nan 8.250 nan 0.000 0.455 30 Y N -0.256 120.223 120.300 0.299 0.000 2.436 30 Y HA 0.168 4.714 4.550 -0.007 0.000 0.327 30 Y C -1.551 174.555 175.900 0.343 0.000 1.138 30 Y CA -0.624 57.663 58.100 0.311 0.000 1.042 30 Y CB 1.943 40.638 38.460 0.390 0.000 1.302 30 Y HN 0.563 nan 8.280 nan 0.000 0.439 31 S N 6.020 121.428 115.700 -0.487 0.000 2.423 31 S HA 0.195 4.661 4.470 -0.007 0.000 0.317 31 S C -1.379 172.882 174.600 -0.566 0.000 1.065 31 S CA -0.416 57.589 58.200 -0.324 0.000 1.111 31 S CB -0.073 63.021 63.200 -0.177 0.000 0.968 31 S HN 0.516 nan 8.310 nan 0.000 0.474 32 Y N 3.674 123.830 120.300 -0.240 0.000 2.539 32 Y HA 0.233 4.778 4.550 -0.007 0.000 0.352 32 Y C 0.276 176.195 175.900 0.031 0.000 1.004 32 Y CA -0.528 57.564 58.100 -0.014 0.000 1.278 32 Y CB -0.034 38.621 38.460 0.326 0.000 1.136 32 Y HN 0.561 nan 8.280 nan 0.000 0.528 33 E N 5.334 125.277 120.200 -0.428 0.000 2.231 33 E HA 0.338 4.684 4.350 -0.007 0.000 0.277 33 E C -0.654 175.619 176.600 -0.544 0.000 0.999 33 E CA -0.559 55.621 56.400 -0.367 0.000 0.827 33 E CB 1.510 31.096 29.700 -0.189 0.000 1.101 33 E HN 0.832 nan 8.360 nan 0.000 0.393 34 N N 0.117 118.612 118.700 -0.342 0.000 3.575 34 N HA 0.664 5.400 4.740 -0.007 0.000 0.343 34 N C -2.071 173.382 175.510 -0.094 0.000 1.574 34 N CA -0.608 52.299 53.050 -0.238 0.000 0.832 34 N CB 1.443 39.774 38.487 -0.260 0.000 2.151 34 N HN 0.390 nan 8.380 nan 0.000 0.552 35 A N 0.776 123.576 122.820 -0.034 0.000 2.565 35 A HA 0.482 4.798 4.320 -0.007 0.000 0.298 35 A C -1.665 175.932 177.584 0.021 0.000 1.062 35 A CA -0.396 51.639 52.037 -0.005 0.000 0.723 35 A CB 0.864 19.861 19.000 -0.005 0.000 1.282 35 A HN 0.230 nan 8.150 nan 0.000 0.400 36 V N 1.747 121.675 119.914 0.025 0.000 2.532 36 V HA 0.695 4.811 4.120 -0.007 0.000 0.295 36 V C -0.015 176.102 176.094 0.038 0.000 1.041 36 V CA -0.473 61.845 62.300 0.029 0.000 0.926 36 V CB 1.438 33.274 31.823 0.023 0.000 0.992 36 V HN 0.780 nan 8.190 nan 0.000 0.457 37 V N 2.856 122.799 119.914 0.048 0.000 2.962 37 V HA 0.800 4.916 4.120 -0.007 0.000 0.313 37 V C -0.188 175.940 176.094 0.056 0.000 1.099 37 V CA -0.532 61.814 62.300 0.077 0.000 0.971 37 V CB 2.620 34.526 31.823 0.138 0.000 1.028 37 V HN 1.034 nan 8.190 nan 0.000 0.430 38 T N 0.008 114.589 114.554 0.045 0.000 2.991 38 T HA 0.582 4.928 4.350 -0.007 0.000 0.303 38 T C -0.900 173.755 174.700 -0.076 0.000 1.015 38 T CA -0.982 61.112 62.100 -0.010 0.000 1.007 38 T CB 1.385 70.242 68.868 -0.018 0.000 1.034 38 T HN 0.513 nan 8.240 nan 0.000 0.446 39 K N 2.094 122.403 120.400 -0.153 0.000 2.270 39 K HA 0.548 4.864 4.320 -0.007 0.000 0.276 39 K C 0.175 176.639 176.600 -0.226 0.000 1.023 39 K CA -0.461 55.628 56.287 -0.330 0.000 0.955 39 K CB 0.765 33.056 32.500 -0.348 0.000 0.975 39 K HN 0.633 nan 8.250 nan 0.000 0.471 40 T N 0.968 115.369 114.554 -0.255 0.000 2.945 40 T HA 0.246 4.592 4.350 -0.007 0.000 0.286 40 T C 1.288 175.907 174.700 -0.134 0.000 1.025 40 T CA -0.601 61.410 62.100 -0.149 0.000 1.039 40 T CB 1.738 70.541 68.868 -0.109 0.000 1.068 40 T HN 0.651 nan 8.240 nan 0.000 0.497 41 A N 1.441 124.210 122.820 -0.086 0.000 1.972 41 A HA -0.079 4.236 4.320 -0.007 0.000 0.219 41 A C 2.213 179.761 177.584 -0.060 0.000 1.169 41 A CA 1.837 53.835 52.037 -0.066 0.000 0.635 41 A CB -0.903 18.070 19.000 -0.045 0.000 0.810 41 A HN 0.829 nan 8.150 nan 0.000 0.446 42 S N -1.701 113.965 115.700 -0.057 0.000 2.660 42 S HA 0.360 4.826 4.470 -0.007 0.000 0.223 42 S C 1.357 175.930 174.600 -0.045 0.000 0.963 42 S CA 0.950 59.127 58.200 -0.039 0.000 0.932 42 S CB -0.519 62.666 63.200 -0.025 0.000 0.775 42 S HN 1.914 nan 8.310 nan 0.000 0.531 43 G N 1.417 110.161 108.800 -0.093 0.000 2.143 43 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.249 43 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.249 43 G C 0.034 174.853 174.900 -0.135 0.000 0.981 43 G CA 0.164 45.193 45.100 -0.120 0.000 0.665 43 G HN 0.767 nan 8.290 nan 0.000 0.528 44 R N -0.422 120.006 120.500 -0.121 0.000 2.410 44 R HA 0.618 4.953 4.340 -0.007 0.000 0.288 44 R C -0.660 175.560 176.300 -0.134 0.000 1.051 44 R CA -0.620 55.465 56.100 -0.025 0.000 1.021 44 R CB 0.197 30.500 30.300 0.005 0.000 1.032 44 R HN -0.013 nan 8.270 nan 0.000 0.481 45 F N 2.250 122.202 119.950 0.003 0.000 2.415 45 F HA 0.251 4.774 4.527 -0.007 0.000 0.348 45 F C 0.214 176.015 175.800 0.002 0.000 1.119 45 F CA -0.440 57.562 58.000 0.003 0.000 1.069 45 F CB 1.524 40.527 39.000 0.005 0.000 1.124 45 F HN 0.333 nan 8.300 nan 0.000 0.472 46 D N 3.501 123.982 120.400 0.135 0.000 2.427 46 D HA 0.306 4.942 4.640 -0.007 0.000 0.226 46 D C -0.757 175.595 176.300 0.087 0.000 1.076 46 D CA 0.007 54.057 54.000 0.084 0.000 0.849 46 D CB 1.978 42.798 40.800 0.034 0.000 1.052 46 D HN 0.122 nan 8.370 nan 0.000 0.515 47 V N 2.544 122.506 119.914 0.080 0.000 2.439 47 V HA 0.329 4.445 4.120 -0.007 0.000 0.282 47 V C 0.588 176.703 176.094 0.034 0.000 1.039 47 V CA -0.348 61.987 62.300 0.059 0.000 0.913 47 V CB 1.742 33.594 31.823 0.048 0.000 0.983 47 V HN 0.411 nan 8.190 nan 0.000 0.460 48 T N 7.112 121.682 114.554 0.027 0.000 2.842 48 T HA 0.378 4.724 4.350 -0.007 0.000 0.308 48 T C -2.452 172.253 174.700 0.009 0.000 1.041 48 T CA -1.076 61.034 62.100 0.016 0.000 0.964 48 T CB 1.458 70.335 68.868 0.015 0.000 0.972 48 T HN 0.433 nan 8.240 nan 0.000 0.460 49 P HA 0.179 nan 4.420 nan 0.000 0.271 49 P C -0.238 177.054 177.300 -0.013 0.000 1.228 49 P CA 0.060 63.153 63.100 -0.012 0.000 0.797 49 P CB 0.487 32.179 31.700 -0.013 0.000 0.914 50 T N -0.254 114.280 114.554 -0.032 0.000 2.932 50 T HA 0.530 4.876 4.350 -0.007 0.000 0.318 50 T C -1.368 173.304 174.700 -0.046 0.000 1.265 50 T CA -0.333 61.754 62.100 -0.023 0.000 1.036 50 T CB 1.055 69.922 68.868 -0.003 0.000 1.209 50 T HN 0.064 nan 8.240 nan 0.000 0.484 51 V N 2.428 122.338 119.914 -0.007 0.000 3.012 51 V HA 0.817 4.933 4.120 -0.007 0.000 0.307 51 V C -1.436 174.691 176.094 0.055 0.000 1.166 51 V CA -0.787 61.513 62.300 0.000 0.000 0.974 51 V CB 2.238 34.048 31.823 -0.021 0.000 1.040 51 V HN 0.806 nan 8.190 nan 0.000 0.428 52 Q N 2.081 121.947 119.800 0.109 0.000 2.487 52 Q HA 0.388 4.724 4.340 -0.007 0.000 0.234 52 Q C -1.659 174.368 176.000 0.046 0.000 0.828 52 Q CA -0.350 55.490 55.803 0.062 0.000 0.907 52 Q CB 1.466 30.287 28.738 0.139 0.000 1.462 52 Q HN 0.748 nan 8.270 nan 0.000 0.442 53 D N 2.791 123.152 120.400 -0.066 0.000 2.414 53 D HA 0.295 4.931 4.640 -0.007 0.000 0.242 53 D C -0.581 175.626 176.300 -0.155 0.000 1.129 53 D CA 0.829 54.820 54.000 -0.014 0.000 0.885 53 D CB 0.383 41.167 40.800 -0.028 0.000 1.198 53 D HN 0.411 nan 8.370 nan 0.000 0.437 54 Y N -0.664 119.690 120.300 0.089 0.000 2.638 54 Y HA 0.567 5.113 4.550 -0.007 0.000 0.339 54 Y C -0.349 175.562 175.900 0.018 0.000 1.084 54 Y CA -1.028 57.067 58.100 -0.008 0.000 1.068 54 Y CB 1.809 40.259 38.460 -0.017 0.000 1.294 54 Y HN -0.004 nan 8.280 nan 0.000 0.480 55 V N 2.498 122.418 119.914 0.010 0.000 2.509 55 V HA 0.328 4.444 4.120 -0.007 0.000 0.289 55 V C -1.338 174.794 176.094 0.064 0.000 1.026 55 V CA -0.936 61.421 62.300 0.095 0.000 0.872 55 V CB 0.679 32.525 31.823 0.039 0.000 1.017 55 V HN 0.471 nan 8.190 nan 0.000 0.436 56 F N 3.174 123.299 119.950 0.292 0.000 2.399 56 F HA 0.570 5.093 4.527 -0.007 0.000 0.334 56 F C 0.454 176.407 175.800 0.254 0.000 1.097 56 F CA -0.495 57.683 58.000 0.296 0.000 1.076 56 F CB 1.378 40.481 39.000 0.172 0.000 1.162 56 F HN 0.243 nan 8.300 nan 0.000 0.495 57 K N 4.011 124.643 120.400 0.387 0.000 2.358 57 K HA 0.505 4.821 4.320 -0.007 0.000 0.260 57 K C -1.907 174.705 176.600 0.019 0.000 0.956 57 K CA -0.805 55.520 56.287 0.064 0.000 0.834 57 K CB 1.412 33.737 32.500 -0.292 0.000 1.102 57 K HN 0.652 nan 8.250 nan 0.000 0.431 58 L N 4.869 126.064 121.223 -0.047 0.000 2.294 58 L HA 0.286 4.622 4.340 -0.007 0.000 0.283 58 L C -0.558 176.253 176.870 -0.098 0.000 1.015 58 L CA -0.272 54.512 54.840 -0.093 0.000 0.831 58 L CB 1.235 43.226 42.059 -0.115 0.000 1.217 58 L HN 0.600 nan 8.230 nan 0.000 0.420 59 D N 4.767 125.106 120.400 -0.101 0.000 2.363 59 D HA 0.011 4.647 4.640 -0.007 0.000 0.263 59 D C 0.960 177.231 176.300 -0.049 0.000 1.258 59 D CA 0.276 54.232 54.000 -0.073 0.000 0.907 59 D CB 0.819 41.579 40.800 -0.067 0.000 1.107 59 D HN 0.687 nan 8.370 nan 0.000 0.495 60 L N 3.464 124.678 121.223 -0.015 0.000 2.552 60 L HA 0.011 4.346 4.340 -0.007 0.000 0.227 60 L C 1.601 178.487 176.870 0.027 0.000 1.146 60 L CA 0.288 55.143 54.840 0.025 0.000 0.858 60 L CB -0.198 41.898 42.059 0.063 0.000 0.969 60 L HN 0.217 nan 8.230 nan 0.000 0.451 61 K N 2.916 123.321 120.400 0.009 0.000 2.127 61 K HA 0.090 4.406 4.320 -0.007 0.000 0.261 61 K C 0.070 176.680 176.600 0.016 0.000 1.129 61 K CA -0.341 55.953 56.287 0.012 0.000 0.993 61 K CB 0.187 32.689 32.500 0.002 0.000 1.410 61 K HN 0.122 nan 8.250 nan 0.000 0.380 62 K N 3.414 123.833 120.400 0.032 0.000 2.270 62 K HA 0.291 4.606 4.320 -0.007 0.000 0.276 62 K C -2.456 174.166 176.600 0.037 0.000 1.023 62 K CA -1.684 54.630 56.287 0.045 0.000 0.955 62 K CB 0.358 32.898 32.500 0.066 0.000 0.975 62 K HN 0.154 nan 8.250 nan 0.000 0.471 63 P HA -0.073 nan 4.420 nan 0.000 0.265 63 P C 0.106 177.429 177.300 0.039 0.000 1.193 63 P CA -0.040 63.081 63.100 0.035 0.000 0.765 63 P CB 0.748 32.472 31.700 0.042 0.000 0.823 64 E N 2.208 122.422 120.200 0.025 0.000 2.204 64 E HA -0.127 4.219 4.350 -0.007 0.000 0.194 64 E C -0.110 176.510 176.600 0.033 0.000 0.989 64 E CA 1.027 57.440 56.400 0.022 0.000 0.824 64 E CB 0.235 29.941 29.700 0.009 0.000 0.756 64 E HN 0.219 nan 8.360 nan 0.000 0.477 65 K N 0.801 121.224 120.400 0.039 0.000 2.581 65 K HA 0.291 4.607 4.320 -0.007 0.000 0.249 65 K C -1.167 175.474 176.600 0.069 0.000 0.966 65 K CA -0.456 55.868 56.287 0.061 0.000 0.811 65 K CB 1.788 34.304 32.500 0.028 0.000 1.223 65 K HN 0.074 nan 8.250 nan 0.000 0.438 66 L N 1.615 122.919 121.223 0.134 0.000 2.292 66 L HA 0.506 4.842 4.340 -0.007 0.000 0.284 66 L C 0.297 177.181 176.870 0.025 0.000 1.065 66 L CA -0.435 54.450 54.840 0.076 0.000 0.806 66 L CB 1.253 43.374 42.059 0.102 0.000 1.175 66 L HN 0.714 nan 8.230 nan 0.000 0.431 67 G N 5.196 114.015 108.800 0.031 0.000 2.320 67 G HA2 0.529 4.485 3.960 -0.007 0.000 0.300 67 G HA3 0.529 4.485 3.960 -0.007 0.000 0.300 67 G C -0.725 174.233 174.900 0.098 0.000 1.126 67 G CA -0.299 44.908 45.100 0.178 0.000 0.896 67 G HN 0.410 nan 8.290 nan 0.000 0.436 71 I N 3.118 123.612 120.570 -0.127 0.000 2.329 71 I HA 0.413 4.579 4.170 -0.007 0.000 0.295 71 I C 1.064 176.835 176.117 -0.578 0.000 1.109 71 I CA 0.439 61.513 61.300 -0.376 0.000 1.297 71 I CB 0.616 38.097 38.000 -0.865 0.000 1.433 71 I HN 0.927 nan 8.210 nan 0.000 0.509 72 G N 4.726 113.303 108.800 -0.372 0.000 2.245 72 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.130 72 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.130 72 G C 0.516 175.283 174.900 -0.221 0.000 1.040 72 G CA -0.477 44.419 45.100 -0.340 0.000 0.713 72 G HN 0.592 nan 8.290 nan 0.000 0.488 73 L N 0.187 121.300 121.223 -0.183 0.000 2.043 73 L HA -0.021 4.315 4.340 -0.007 0.000 0.212 73 L C 2.599 179.394 176.870 -0.125 0.000 1.075 73 L CA 2.305 57.053 54.840 -0.152 0.000 0.752 73 L CB -0.215 41.745 42.059 -0.165 0.000 0.891 73 L HN 0.461 nan 8.230 nan 0.000 0.432 74 G N -1.027 107.699 108.800 -0.123 0.000 2.956 74 G HA2 0.121 4.077 3.960 -0.007 0.000 0.207 74 G HA3 0.121 4.077 3.960 -0.007 0.000 0.207 74 G C 0.644 175.481 174.900 -0.105 0.000 1.162 74 G CA 0.350 45.387 45.100 -0.105 0.000 0.796 74 G HN 0.482 nan 8.290 nan 0.000 0.527 75 G N -0.075 108.657 108.800 -0.113 0.000 2.543 75 G HA2 0.269 4.225 3.960 -0.007 0.000 0.290 75 G HA3 0.269 4.225 3.960 -0.007 0.000 0.290 75 G C 0.795 175.649 174.900 -0.078 0.000 1.310 75 G CA -0.391 44.650 45.100 -0.099 0.000 1.025 75 G HN 0.136 nan 8.290 nan 0.000 0.502 76 N N 0.093 118.757 118.700 -0.060 0.000 2.039 76 N HA -0.136 4.600 4.740 -0.007 0.000 0.193 76 N C 2.126 177.612 175.510 -0.040 0.000 1.044 76 N CA 1.467 54.490 53.050 -0.044 0.000 0.847 76 N CB -0.108 38.365 38.487 -0.024 0.000 1.030 76 N HN 0.416 nan 8.380 nan 0.000 0.422 77 N N -0.021 118.657 118.700 -0.037 0.000 2.142 77 N HA -0.057 4.678 4.740 -0.007 0.000 0.186 77 N C 1.826 177.313 175.510 -0.039 0.000 1.023 77 N CA 1.249 54.282 53.050 -0.027 0.000 0.852 77 N CB -0.855 37.619 38.487 -0.022 0.000 0.998 77 N HN 0.321 nan 8.380 nan 0.000 0.424 78 G N 0.947 109.708 108.800 -0.065 0.000 2.446 78 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.217 78 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.217 78 G C 1.781 176.646 174.900 -0.058 0.000 1.168 78 G CA 1.689 46.744 45.100 -0.076 0.000 0.771 78 G HN 0.517 nan 8.290 nan 0.000 0.551 79 S N 0.017 115.682 115.700 -0.059 0.000 2.355 79 S HA -0.115 4.351 4.470 -0.007 0.000 0.222 79 S C 2.259 176.837 174.600 -0.036 0.000 1.031 79 S CA 2.042 60.211 58.200 -0.051 0.000 0.993 79 S CB -0.942 62.220 63.200 -0.064 0.000 0.859 79 S HN 0.267 nan 8.310 nan 0.000 0.453 80 T N 2.813 117.347 114.554 -0.034 0.000 2.788 80 T HA 0.043 4.389 4.350 -0.007 0.000 0.268 80 T C 1.678 176.378 174.700 0.000 0.000 1.044 80 T CA 1.328 63.412 62.100 -0.026 0.000 1.139 80 T CB -0.551 68.304 68.868 -0.022 0.000 0.867 80 T HN 0.382 nan 8.240 nan 0.000 0.454 81 L N 1.012 122.244 121.223 0.014 0.000 2.005 81 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 81 L C 2.444 179.356 176.870 0.070 0.000 1.072 81 L CA 1.282 56.155 54.840 0.055 0.000 0.744 81 L CB -0.382 41.706 42.059 0.048 0.000 0.895 81 L HN 0.059 nan 8.230 nan 0.000 0.433 82 V N 0.459 120.397 119.914 0.040 0.000 2.332 82 V HA -0.323 3.793 4.120 -0.007 0.000 0.248 82 V C 2.828 178.950 176.094 0.046 0.000 1.055 82 V CA 1.740 64.069 62.300 0.048 0.000 1.038 82 V CB -1.286 30.547 31.823 0.016 0.000 0.651 82 V HN 0.623 nan 8.190 nan 0.000 0.450 83 A N 0.940 123.770 122.820 0.018 0.000 1.877 83 A HA -0.229 4.087 4.320 -0.007 0.000 0.216 83 A C 2.580 180.159 177.584 -0.008 0.000 1.186 83 A CA 2.453 54.489 52.037 -0.002 0.000 0.620 83 A CB -0.917 18.062 19.000 -0.036 0.000 0.822 83 A HN 0.700 nan 8.150 nan 0.000 0.443 84 S N -0.288 115.409 115.700 -0.005 0.000 2.383 84 S HA -0.145 4.320 4.470 -0.007 0.000 0.229 84 S C 1.753 176.350 174.600 -0.006 0.000 1.030 84 S CA 1.561 59.738 58.200 -0.039 0.000 1.002 84 S CB -1.020 62.194 63.200 0.023 0.000 0.829 84 S HN 0.262 nan 8.310 nan 0.000 0.467 85 V N 2.104 122.077 119.914 0.098 0.000 2.307 85 V HA -0.090 4.026 4.120 -0.007 0.000 0.245 85 V C 2.591 178.716 176.094 0.052 0.000 1.045 85 V CA 1.787 64.162 62.300 0.125 0.000 1.024 85 V CB -0.815 31.096 31.823 0.148 0.000 0.651 85 V HN 0.463 nan 8.190 nan 0.000 0.449 86 L N -0.141 121.120 121.223 0.063 0.000 2.093 86 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 86 L C 2.725 179.652 176.870 0.095 0.000 1.085 86 L CA 1.416 56.326 54.840 0.116 0.000 0.755 86 L CB -0.771 41.373 42.059 0.143 0.000 0.904 86 L HN 0.359 nan 8.230 nan 0.000 0.435 87 A N 0.337 123.173 122.820 0.026 0.000 1.858 87 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 87 A C 2.089 179.649 177.584 -0.040 0.000 1.190 87 A CA 1.841 53.883 52.037 0.008 0.000 0.617 87 A CB -0.566 18.421 19.000 -0.022 0.000 0.827 87 A HN 0.436 nan 8.150 nan 0.000 0.443 88 N N -0.333 118.289 118.700 -0.130 0.000 2.142 88 N HA -0.145 4.591 4.740 -0.007 0.000 0.186 88 N C 1.810 177.272 175.510 -0.080 0.000 1.023 88 N CA 1.488 54.439 53.050 -0.164 0.000 0.852 88 N CB -0.306 37.969 38.487 -0.353 0.000 0.998 88 N HN 0.654 nan 8.380 nan 0.000 0.424 89 K N 0.661 121.001 120.400 -0.100 0.000 2.032 89 K HA -0.134 4.182 4.320 -0.007 0.000 0.209 89 K C 0.829 177.243 176.600 -0.309 0.000 1.048 89 K CA 1.280 57.430 56.287 -0.228 0.000 0.927 89 K CB -0.022 32.262 32.500 -0.360 0.000 0.712 89 K HN 0.300 nan 8.250 nan 0.000 0.441 90 H N 0.925 119.993 119.070 -0.003 0.000 2.519 90 H HA 0.141 4.693 4.556 -0.007 0.000 0.289 90 H C -0.334 174.985 175.328 -0.015 0.000 1.040 90 H CA -0.020 56.023 56.048 -0.008 0.000 1.165 90 H CB 0.006 29.764 29.762 -0.007 0.000 1.462 90 H HN 0.311 nan 8.280 nan 0.000 0.555 91 N N 0.832 119.556 118.700 0.039 0.000 2.686 91 N HA -0.159 4.577 4.740 -0.007 0.000 0.261 91 N C -0.365 175.159 175.510 0.024 0.000 1.001 91 N CA 0.337 53.392 53.050 0.008 0.000 0.764 91 N CB -1.407 37.080 38.487 -0.000 0.000 0.898 91 N HN 0.079 nan 8.380 nan 0.000 0.544 92 V N 1.085 121.028 119.914 0.048 0.000 2.313 92 V HA 0.019 4.135 4.120 -0.007 0.000 0.252 92 V C 1.120 177.263 176.094 0.081 0.000 1.112 92 V CA -0.436 61.903 62.300 0.065 0.000 0.984 92 V CB 0.160 32.033 31.823 0.084 0.000 1.157 92 V HN 0.312 nan 8.190 nan 0.000 0.493 93 E N 4.969 125.171 120.200 0.002 0.000 2.404 93 E HA 0.451 4.797 4.350 -0.007 0.000 0.261 93 E C -0.709 175.885 176.600 -0.009 0.000 1.074 93 E CA -0.460 55.875 56.400 -0.107 0.000 0.917 93 E CB 0.888 30.504 29.700 -0.140 0.000 0.965 93 E HN 0.525 nan 8.360 nan 0.000 0.433 94 F N -1.218 118.704 119.950 -0.047 0.000 2.588 94 F HA 0.406 4.929 4.527 -0.007 0.000 0.310 94 F C -0.566 175.219 175.800 -0.025 0.000 1.082 94 F CA -1.517 56.460 58.000 -0.037 0.000 0.929 94 F CB 1.230 40.203 39.000 -0.044 0.000 1.254 94 F HN 0.204 nan 8.300 nan 0.000 0.455 95 Q N 1.654 121.570 119.800 0.193 0.000 2.340 95 Q HA 0.506 4.842 4.340 -0.007 0.000 0.249 95 Q C -0.416 175.711 176.000 0.213 0.000 0.957 95 Q CA 0.151 56.027 55.803 0.123 0.000 0.882 95 Q CB 1.825 30.619 28.738 0.093 0.000 1.235 95 Q HN 0.967 nan 8.270 nan 0.000 0.439 96 T N -0.339 114.297 114.554 0.137 0.000 2.792 96 T HA 0.167 4.513 4.350 -0.007 0.000 0.303 96 T C 0.631 175.381 174.700 0.084 0.000 1.310 96 T CA -0.626 61.563 62.100 0.148 0.000 1.007 96 T CB 1.228 70.216 68.868 0.200 0.000 1.335 96 T HN 0.666 nan 8.240 nan 0.000 0.504 97 K N 0.402 120.847 120.400 0.075 0.000 2.362 97 K HA -0.075 4.241 4.320 -0.007 0.000 0.202 97 K C 0.585 177.207 176.600 0.038 0.000 1.045 97 K CA 1.811 58.128 56.287 0.050 0.000 0.936 97 K CB 0.057 32.583 32.500 0.044 0.000 0.747 97 K HN 0.562 nan 8.250 nan 0.000 0.467 98 E N -0.294 119.931 120.200 0.041 0.000 2.569 98 E HA 0.207 4.553 4.350 -0.007 0.000 0.205 98 E C -0.117 176.487 176.600 0.007 0.000 1.006 98 E CA 0.015 56.429 56.400 0.024 0.000 0.985 98 E CB 1.219 30.937 29.700 0.029 0.000 1.060 98 E HN 0.454 nan 8.360 nan 0.000 0.460 99 G N 0.135 108.938 108.800 0.006 0.000 2.712 99 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.683 99 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.683 99 G C -0.201 174.667 174.900 -0.053 0.000 1.320 99 G CA -0.800 44.290 45.100 -0.017 0.000 0.847 99 G HN 0.084 nan 8.290 nan 0.000 0.553 100 V N 1.142 121.008 119.914 -0.080 0.000 2.694 100 V HA 0.340 4.456 4.120 -0.007 0.000 0.306 100 V C 0.881 176.822 176.094 -0.255 0.000 1.054 100 V CA 0.673 62.879 62.300 -0.156 0.000 1.161 100 V CB 0.866 32.612 31.823 -0.128 0.000 0.916 100 V HN 0.731 nan 8.190 nan 0.000 0.490 101 K N 3.395 123.490 120.400 -0.508 0.000 2.422 101 K HA 0.493 4.809 4.320 -0.007 0.000 0.251 101 K C -1.110 175.020 176.600 -0.783 0.000 0.933 101 K CA -0.980 54.931 56.287 -0.626 0.000 0.798 101 K CB 2.218 34.302 32.500 -0.693 0.000 1.238 101 K HN 0.527 nan 8.250 nan 0.000 0.428 102 Q N 2.466 121.988 119.800 -0.463 0.000 2.230 102 Q HA 0.343 4.679 4.340 -0.007 0.000 0.253 102 Q C -2.209 173.616 176.000 -0.291 0.000 0.919 102 Q CA -2.030 53.571 55.803 -0.337 0.000 0.908 102 Q CB 1.001 29.615 28.738 -0.207 0.000 1.245 102 Q HN 0.419 nan 8.270 nan 0.000 0.437 103 P HA 0.112 nan 4.420 nan 0.000 0.271 103 P C -0.793 176.326 177.300 -0.301 0.000 1.218 103 P CA -0.121 62.902 63.100 -0.128 0.000 0.780 103 P CB 0.796 32.457 31.700 -0.064 0.000 0.901 104 N N 0.057 118.496 118.700 -0.435 0.000 3.243 104 N HA 0.235 4.971 4.740 -0.007 0.000 0.280 104 N C -1.298 173.882 175.510 -0.550 0.000 1.545 104 N CA -0.751 51.993 53.050 -0.509 0.000 0.854 104 N CB 0.211 38.248 38.487 -0.751 0.000 1.612 104 N HN 0.249 nan 8.380 nan 0.000 0.577 105 Y N -0.613 119.654 120.300 -0.055 0.000 2.734 105 Y HA 0.461 5.007 4.550 -0.007 0.000 0.278 105 Y C -0.349 175.680 175.900 0.215 0.000 1.108 105 Y CA -0.903 57.226 58.100 0.048 0.000 1.211 105 Y CB 0.040 38.518 38.460 0.029 0.000 1.182 105 Y HN 0.247 nan 8.280 nan 0.000 0.547 106 F N 0.741 120.754 119.950 0.104 0.000 2.629 106 F HA 0.111 4.634 4.527 -0.008 0.000 0.369 106 F C 1.531 177.385 175.800 0.089 0.000 1.125 106 F CA 1.075 59.123 58.000 0.080 0.000 1.330 106 F CB 0.539 39.568 39.000 0.049 0.000 1.071 106 F HN 0.489 nan 8.300 nan 0.000 0.595 107 G N 1.562 110.511 108.800 0.248 0.000 2.213 107 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.236 107 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.236 107 G C 0.039 175.045 174.900 0.177 0.000 0.991 107 G CA 0.124 45.331 45.100 0.178 0.000 0.629 107 G HN 0.802 nan 8.290 nan 0.000 0.517 111 Q N -0.550 119.248 119.800 -0.004 0.000 2.316 111 Q HA 0.452 4.788 4.340 -0.007 0.000 0.235 111 Q C 1.386 177.438 176.000 0.088 0.000 0.863 111 Q CA 0.807 56.615 55.803 0.008 0.000 0.939 111 Q CB 0.542 29.231 28.738 -0.083 0.000 1.108 111 Q HN 0.596 nan 8.270 nan 0.000 0.522 112 C N -0.417 118.937 119.300 0.090 0.000 3.785 112 C HA 0.417 4.873 4.460 -0.007 0.000 0.312 112 C C 0.866 175.875 174.990 0.032 0.000 1.566 112 C CA -0.112 58.961 59.018 0.092 0.000 1.837 112 C CB -0.281 27.539 27.740 0.135 0.000 2.826 112 C HN 0.443 nan 8.230 nan 0.000 0.667 113 S N 1.331 117.048 115.700 0.029 0.000 2.707 113 S HA 0.744 5.210 4.470 -0.007 0.000 0.276 113 S C -0.128 174.532 174.600 0.100 0.000 1.179 113 S CA 0.139 58.351 58.200 0.020 0.000 0.992 113 S CB 1.222 64.396 63.200 -0.045 0.000 1.030 113 S HN 0.525 nan 8.310 nan 0.000 0.554 114 T N -1.050 113.571 114.554 0.113 0.000 2.901 114 T HA 0.736 5.081 4.350 -0.007 0.000 0.293 114 T C -0.724 174.131 174.700 0.260 0.000 1.084 114 T CA -0.961 61.245 62.100 0.177 0.000 1.008 114 T CB 0.782 69.737 68.868 0.145 0.000 1.170 114 T HN 0.639 nan 8.240 nan 0.000 0.509 115 L N 0.419 121.786 121.223 0.240 0.000 2.333 115 L HA 0.609 4.945 4.340 -0.007 0.000 0.263 115 L C -0.245 176.610 176.870 -0.025 0.000 1.014 115 L CA -1.269 53.663 54.840 0.152 0.000 0.820 115 L CB 2.458 44.537 42.059 0.033 0.000 1.352 115 L HN 0.719 nan 8.230 nan 0.000 0.421 116 K N 1.527 121.760 120.400 -0.278 0.000 2.276 116 K HA 0.363 4.679 4.320 -0.007 0.000 0.285 116 K C 0.215 176.625 176.600 -0.316 0.000 1.062 116 K CA -0.305 55.598 56.287 -0.641 0.000 0.918 116 K CB 0.874 32.953 32.500 -0.701 0.000 1.055 116 K HN 0.617 nan 8.250 nan 0.000 0.477 117 L N 3.015 124.077 121.223 -0.268 0.000 2.513 117 L HA 0.279 4.615 4.340 -0.007 0.000 0.222 117 L C 0.984 177.772 176.870 -0.137 0.000 1.096 117 L CA 0.316 55.061 54.840 -0.158 0.000 0.857 117 L CB 0.389 42.382 42.059 -0.110 0.000 1.026 117 L HN 1.033 nan 8.230 nan 0.000 0.469 118 G N 0.382 109.082 108.800 -0.167 0.000 2.340 118 G HA2 0.074 4.030 3.960 -0.007 0.000 0.282 118 G HA3 0.074 4.030 3.960 -0.007 0.000 0.282 118 G C -1.129 173.711 174.900 -0.099 0.000 1.312 118 G CA -0.368 44.662 45.100 -0.118 0.000 0.942 118 G HN 0.025 nan 8.290 nan 0.000 0.495 119 I N -1.433 119.102 120.570 -0.060 0.000 3.210 119 I HA 0.899 5.065 4.170 -0.007 0.000 0.316 119 I C 0.025 176.130 176.117 -0.021 0.000 1.067 119 I CA -0.693 60.587 61.300 -0.034 0.000 1.047 119 I CB 1.679 39.667 38.000 -0.020 0.000 1.352 119 I HN 0.756 nan 8.210 nan 0.000 0.565 120 D N 1.050 121.446 120.400 -0.007 0.000 2.784 120 D HA 0.482 5.118 4.640 -0.007 0.000 0.256 120 D C 0.918 177.220 176.300 0.003 0.000 1.129 120 D CA -0.156 53.843 54.000 -0.001 0.000 1.102 120 D CB 0.528 41.331 40.800 0.004 0.000 1.330 120 D HN 0.602 nan 8.370 nan 0.000 0.626 121 A N 0.057 122.880 122.820 0.005 0.000 1.859 121 A HA -0.259 4.057 4.320 -0.007 0.000 0.217 121 A C 1.865 179.454 177.584 0.008 0.000 1.198 121 A CA 2.202 54.242 52.037 0.006 0.000 0.629 121 A CB -1.174 17.829 19.000 0.006 0.000 0.830 121 A HN 0.669 nan 8.150 nan 0.000 0.446 122 E N -2.044 118.162 120.200 0.010 0.000 2.268 122 E HA 0.182 4.528 4.350 -0.007 0.000 0.195 122 E C 1.154 177.763 176.600 0.013 0.000 0.995 122 E CA 0.448 56.855 56.400 0.012 0.000 0.836 122 E CB -0.164 29.544 29.700 0.013 0.000 0.763 122 E HN 0.893 nan 8.360 nan 0.000 0.491 123 G N 1.496 110.303 108.800 0.012 0.000 2.135 123 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.183 123 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.183 123 G C -0.348 174.560 174.900 0.014 0.000 1.004 123 G CA -0.417 44.690 45.100 0.012 0.000 0.677 123 G HN 0.071 nan 8.290 nan 0.000 0.512 124 N N 1.183 119.894 118.700 0.018 0.000 2.509 124 N HA 0.428 5.164 4.740 -0.007 0.000 0.287 124 N C -0.447 175.080 175.510 0.030 0.000 1.121 124 N CA -0.457 52.611 53.050 0.030 0.000 0.977 124 N CB 0.890 39.399 38.487 0.036 0.000 1.167 124 N HN 0.157 nan 8.380 nan 0.000 0.476 125 D N 0.172 120.602 120.400 0.050 0.000 2.472 125 D HA 0.115 4.751 4.640 -0.007 0.000 0.237 125 D C -0.313 176.029 176.300 0.070 0.000 1.141 125 D CA 0.389 54.405 54.000 0.026 0.000 0.875 125 D CB 0.702 41.566 40.800 0.108 0.000 1.192 125 D HN 0.046 nan 8.370 nan 0.000 0.450 126 V N 3.089 122.968 119.914 -0.059 0.000 2.483 126 V HA 0.303 4.419 4.120 -0.007 0.000 0.297 126 V C -0.837 175.205 176.094 -0.087 0.000 1.027 126 V CA -0.802 61.510 62.300 0.019 0.000 0.855 126 V CB 0.656 32.473 31.823 -0.010 0.000 0.995 126 V HN 0.380 nan 8.190 nan 0.000 0.424 127 Y N 2.288 122.581 120.300 -0.012 0.000 2.457 127 Y HA 0.847 5.392 4.550 -0.007 0.000 0.333 127 Y C 0.423 176.316 175.900 -0.012 0.000 1.119 127 Y CA -0.789 57.304 58.100 -0.011 0.000 1.143 127 Y CB 2.058 40.514 38.460 -0.007 0.000 1.230 127 Y HN 0.730 nan 8.280 nan 0.000 0.469 128 A N 2.854 125.751 122.820 0.129 0.000 2.475 128 A HA 0.698 5.014 4.320 -0.007 0.000 0.301 128 A C -2.944 174.682 177.584 0.070 0.000 1.059 128 A CA -2.105 49.970 52.037 0.063 0.000 0.710 128 A CB 1.287 20.288 19.000 0.001 0.000 1.288 128 A HN 0.456 nan 8.150 nan 0.000 0.408 129 P HA -0.066 nan 4.420 nan 0.000 0.265 129 P C 0.505 177.848 177.300 0.071 0.000 1.187 129 P CA 0.267 63.413 63.100 0.076 0.000 0.766 129 P CB 0.295 32.027 31.700 0.053 0.000 0.820 130 F N 3.406 123.337 119.950 -0.031 0.000 2.236 130 F HA -0.230 4.293 4.527 -0.006 0.000 0.302 130 F C 1.454 177.190 175.800 -0.107 0.000 1.073 130 F CA 1.902 59.864 58.000 -0.064 0.000 1.336 130 F CB -0.243 38.725 39.000 -0.054 0.000 1.040 130 F HN 0.315 nan 8.300 nan 0.000 0.507 131 N N -0.773 117.938 118.700 0.018 0.000 2.380 131 N HA 0.049 4.785 4.740 -0.007 0.000 0.255 131 N C 0.445 175.897 175.510 -0.096 0.000 1.158 131 N CA 0.602 53.603 53.050 -0.081 0.000 0.878 131 N CB -0.572 37.913 38.487 -0.005 0.000 1.138 131 N HN 0.231 nan 8.380 nan 0.000 0.509 132 S N -1.086 114.549 115.700 -0.108 0.000 2.520 132 S HA 0.234 4.700 4.470 -0.007 0.000 0.219 132 S C 1.450 175.992 174.600 -0.096 0.000 1.028 132 S CA -0.445 57.709 58.200 -0.077 0.000 0.921 132 S CB -0.249 62.925 63.200 -0.044 0.000 0.844 132 S HN 0.154 nan 8.310 nan 0.000 0.495 133 L N 0.444 121.572 121.223 -0.158 0.000 2.044 133 L HA 0.289 4.625 4.340 -0.007 0.000 0.205 133 L C 0.602 177.409 176.870 -0.105 0.000 1.075 133 L CA 1.023 55.773 54.840 -0.150 0.000 0.747 133 L CB -0.359 41.560 42.059 -0.233 0.000 0.903 133 L HN 0.271 nan 8.230 nan 0.000 0.435 134 L N -1.154 119.990 121.223 -0.132 0.000 2.350 134 L HA 0.439 4.775 4.340 -0.007 0.000 0.260 134 L C -2.103 174.776 176.870 0.016 0.000 1.015 134 L CA -1.969 52.863 54.840 -0.014 0.000 0.821 134 L CB 1.802 43.904 42.059 0.072 0.000 1.370 134 L HN -0.135 nan 8.230 nan 0.000 0.416 138 S N 5.065 120.690 115.700 -0.125 0.000 2.499 138 S HA 0.488 4.954 4.470 -0.007 0.000 0.279 138 S C -1.052 173.163 174.600 -0.642 0.000 1.219 138 S CA -1.293 56.728 58.200 -0.298 0.000 1.062 138 S CB 1.615 64.700 63.200 -0.191 0.000 0.978 138 S HN 0.684 nan 8.310 nan 0.000 0.489 139 P HA -0.103 nan 4.420 nan 0.000 0.223 139 P C 0.650 177.442 177.300 -0.846 0.000 1.144 139 P CA 0.907 62.976 63.100 -1.719 0.000 0.783 139 P CB 0.009 30.948 31.700 -1.268 0.000 0.771 140 N N 0.294 118.746 118.700 -0.414 0.000 2.453 140 N HA -0.080 4.656 4.740 -0.007 0.000 0.183 140 N C 0.736 176.180 175.510 -0.109 0.000 1.041 140 N CA 0.975 53.937 53.050 -0.146 0.000 0.900 140 N CB -0.294 38.147 38.487 -0.076 0.000 0.961 140 N HN 0.274 nan 8.380 nan 0.000 0.443 141 D N -0.268 120.060 120.400 -0.121 0.000 2.427 141 D HA 0.088 4.724 4.640 -0.007 0.000 0.224 141 D C -0.218 176.225 176.300 0.239 0.000 1.157 141 D CA -0.085 53.936 54.000 0.034 0.000 0.828 141 D CB -0.067 40.755 40.800 0.035 0.000 0.974 141 D HN 0.185 nan 8.370 nan 0.000 0.498 142 F N 1.226 121.176 119.950 0.001 0.000 2.424 142 F HA 0.177 4.700 4.527 -0.006 0.000 0.356 142 F C 0.643 176.469 175.800 0.044 0.000 1.110 142 F CA -0.698 57.314 58.000 0.020 0.000 1.161 142 F CB 1.443 40.449 39.000 0.010 0.000 1.115 142 F HN -0.346 nan 8.300 nan 0.000 0.507 143 V N 6.035 126.085 119.914 0.227 0.000 2.304 143 V HA 0.185 4.301 4.120 -0.007 0.000 0.269 143 V C -0.024 176.210 176.094 0.232 0.000 1.036 143 V CA -0.531 61.886 62.300 0.194 0.000 0.840 143 V CB 1.008 32.914 31.823 0.139 0.000 1.036 143 V HN 0.414 nan 8.190 nan 0.000 0.466 144 V N 4.094 124.093 119.914 0.141 0.000 2.539 144 V HA 0.801 4.917 4.120 -0.007 0.000 0.292 144 V C 0.276 176.324 176.094 -0.076 0.000 1.045 144 V CA 0.022 62.329 62.300 0.012 0.000 0.945 144 V CB 1.665 33.487 31.823 -0.002 0.000 0.993 144 V HN 0.858 nan 8.190 nan 0.000 0.464 145 S N 1.360 116.869 115.700 -0.318 0.000 2.800 145 S HA 0.951 5.417 4.470 -0.007 0.000 0.293 145 S C -0.413 173.838 174.600 -0.582 0.000 1.209 145 S CA 0.293 58.222 58.200 -0.453 0.000 0.884 145 S CB 1.589 64.386 63.200 -0.672 0.000 1.244 145 S HN 1.857 nan 8.310 nan 0.000 0.540 146 G N -0.381 107.974 108.800 -0.741 0.000 2.356 146 G HA2 0.258 4.214 3.960 -0.007 0.000 0.288 146 G HA3 0.258 4.214 3.960 -0.007 0.000 0.288 146 G C -2.017 172.423 174.900 -0.766 0.000 1.302 146 G CA -0.569 44.024 45.100 -0.845 0.000 0.887 146 G HN 0.579 nan 8.290 nan 0.000 0.521 147 W N -0.196 121.015 121.300 -0.149 0.000 2.671 147 W HA 0.765 5.421 4.660 -0.007 0.000 0.360 147 W C -0.667 175.735 176.519 -0.194 0.000 1.128 147 W CA -0.120 57.161 57.345 -0.107 0.000 1.184 147 W CB 2.160 31.635 29.460 0.026 0.000 1.415 147 W HN 0.647 nan 8.180 nan 0.000 0.604 148 D N 0.262 120.714 120.400 0.086 0.000 2.602 148 D HA 0.025 4.661 4.640 -0.007 0.000 0.215 148 D C 0.382 176.657 176.300 -0.042 0.000 1.148 148 D CA -0.376 53.590 54.000 -0.056 0.000 0.764 148 D CB 1.242 41.984 40.800 -0.097 0.000 2.364 148 D HN 0.390 nan 8.370 nan 0.000 0.484 149 I N 0.210 120.726 120.570 -0.091 0.000 3.083 149 I HA 0.072 4.238 4.170 -0.007 0.000 0.273 149 I C 0.540 176.582 176.117 -0.126 0.000 1.297 149 I CA 0.472 61.703 61.300 -0.116 0.000 1.452 149 I CB -0.140 37.724 38.000 -0.227 0.000 1.078 149 I HN 0.051 nan 8.210 nan 0.000 0.484 150 N N 2.673 121.308 118.700 -0.108 0.000 2.321 150 N HA 0.093 4.829 4.740 -0.007 0.000 0.299 150 N C 0.092 175.559 175.510 -0.071 0.000 1.048 150 N CA -0.361 52.630 53.050 -0.097 0.000 0.836 150 N CB 1.362 39.784 38.487 -0.109 0.000 1.269 150 N HN 0.246 nan 8.380 nan 0.000 0.486 151 N N 2.022 120.688 118.700 -0.057 0.000 2.398 151 N HA 0.052 4.788 4.740 -0.007 0.000 0.188 151 N C 0.247 175.732 175.510 -0.042 0.000 1.122 151 N CA -0.287 52.737 53.050 -0.043 0.000 0.866 151 N CB 0.020 38.489 38.487 -0.030 0.000 0.970 151 N HN 0.458 nan 8.380 nan 0.000 0.462 152 A N 1.176 123.966 122.820 -0.050 0.000 2.567 152 A HA 0.137 4.453 4.320 -0.007 0.000 0.240 152 A C 0.157 177.718 177.584 -0.038 0.000 1.053 152 A CA -0.144 51.867 52.037 -0.044 0.000 0.755 152 A CB -0.319 18.646 19.000 -0.059 0.000 0.978 152 A HN 0.611 nan 8.150 nan 0.000 0.507 153 D N 1.595 121.986 120.400 -0.015 0.000 2.361 153 D HA 0.101 4.737 4.640 -0.007 0.000 0.239 153 D C 0.898 177.195 176.300 -0.005 0.000 1.200 153 D CA -0.446 53.553 54.000 -0.001 0.000 0.915 153 D CB 0.277 41.097 40.800 0.034 0.000 1.170 153 D HN 0.332 nan 8.370 nan 0.000 0.444 154 L N -0.262 120.961 121.223 -0.000 0.000 2.265 154 L HA -0.168 4.168 4.340 -0.007 0.000 0.215 154 L C 1.935 178.813 176.870 0.013 0.000 1.117 154 L CA 0.936 55.770 54.840 -0.010 0.000 0.782 154 L CB -0.637 41.416 42.059 -0.010 0.000 0.914 154 L HN 0.522 nan 8.230 nan 0.000 0.441 155 Y N 1.397 121.667 120.300 -0.051 0.000 2.184 155 Y HA -0.208 4.338 4.550 -0.007 0.000 0.290 155 Y C 2.389 178.259 175.900 -0.049 0.000 1.129 155 Y CA 1.495 59.562 58.100 -0.054 0.000 1.144 155 Y CB -0.199 38.229 38.460 -0.052 0.000 0.995 155 Y HN 0.164 nan 8.280 nan 0.000 0.513 156 E N 0.966 121.035 120.200 -0.217 0.000 2.204 156 E HA -0.033 4.313 4.350 -0.007 0.000 0.195 156 E C 1.252 177.718 176.600 -0.224 0.000 0.990 156 E CA 0.346 56.581 56.400 -0.275 0.000 0.821 156 E CB -0.264 29.381 29.700 -0.093 0.000 0.750 156 E HN 0.478 nan 8.360 nan 0.000 0.477 160 R N 1.036 121.456 120.500 -0.133 0.000 2.119 160 R HA 0.098 4.434 4.340 -0.007 0.000 0.222 160 R C 1.523 177.781 176.300 -0.071 0.000 1.088 160 R CA 1.728 57.772 56.100 -0.093 0.000 0.984 160 R CB 0.159 30.400 30.300 -0.099 0.000 0.884 160 R HN 0.023 nan 8.270 nan 0.000 0.447 161 S N 0.801 116.455 115.700 -0.077 0.000 2.436 161 S HA -0.046 4.420 4.470 -0.007 0.000 0.228 161 S C 0.017 174.592 174.600 -0.041 0.000 1.014 161 S CA 0.517 58.684 58.200 -0.055 0.000 0.950 161 S CB 0.143 63.307 63.200 -0.061 0.000 0.784 161 S HN 0.398 nan 8.310 nan 0.000 0.504 162 Q N -0.252 119.519 119.800 -0.049 0.000 2.451 162 Q HA -0.158 4.178 4.340 -0.007 0.000 0.305 162 Q C 0.361 176.343 176.000 -0.030 0.000 1.345 162 Q CA 0.305 56.089 55.803 -0.032 0.000 0.854 162 Q CB -2.087 26.641 28.738 -0.017 0.000 1.162 162 Q HN 0.386 nan 8.270 nan 0.000 0.440 163 V N -1.101 118.786 119.914 -0.044 0.000 2.690 163 V HA 0.088 4.204 4.120 -0.007 0.000 0.240 163 V C 1.106 177.163 176.094 -0.063 0.000 1.078 163 V CA 0.955 63.228 62.300 -0.044 0.000 1.102 163 V CB 0.181 31.977 31.823 -0.045 0.000 0.800 163 V HN 0.333 nan 8.190 nan 0.000 0.479 164 L N 0.229 121.397 121.223 -0.091 0.000 2.399 164 L HA 0.386 4.722 4.340 -0.007 0.000 0.265 164 L C 0.430 177.221 176.870 -0.132 0.000 1.089 164 L CA -0.656 54.096 54.840 -0.147 0.000 0.802 164 L CB 0.324 42.267 42.059 -0.194 0.000 1.180 164 L HN 0.147 nan 8.230 nan 0.000 0.454 165 E N 0.259 120.341 120.200 -0.196 0.000 2.467 165 E HA -0.163 4.183 4.350 -0.007 0.000 0.264 165 E C 0.390 176.958 176.600 -0.054 0.000 1.020 165 E CA 0.444 56.779 56.400 -0.109 0.000 0.945 165 E CB 0.471 30.073 29.700 -0.164 0.000 0.942 165 E HN 0.474 nan 8.360 nan 0.000 0.449 166 Y N 3.112 123.378 120.300 -0.058 0.000 2.128 166 Y HA -0.298 4.248 4.550 -0.007 0.000 0.284 166 Y C 1.920 177.813 175.900 -0.010 0.000 1.154 166 Y CA 2.600 60.683 58.100 -0.028 0.000 1.149 166 Y CB -0.085 38.371 38.460 -0.007 0.000 0.976 166 Y HN 0.683 nan 8.280 nan 0.000 0.505 167 D N -0.410 119.980 120.400 -0.016 0.000 2.117 167 D HA -0.211 4.425 4.640 -0.007 0.000 0.197 167 D C 2.114 178.346 176.300 -0.113 0.000 0.987 167 D CA 1.370 55.334 54.000 -0.060 0.000 0.829 167 D CB -0.367 40.496 40.800 0.105 0.000 0.961 167 D HN 0.346 nan 8.370 nan 0.000 0.460 168 L N 0.663 121.793 121.223 -0.154 0.000 2.017 168 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 168 L C 2.132 178.900 176.870 -0.170 0.000 1.073 168 L CA 1.779 56.487 54.840 -0.219 0.000 0.745 168 L CB -0.883 40.815 42.059 -0.602 0.000 0.894 168 L HN 0.152 nan 8.230 nan 0.000 0.432 169 Q N -1.112 118.575 119.800 -0.188 0.000 2.096 169 Q HA -0.251 4.084 4.340 -0.007 0.000 0.204 169 Q C 2.159 178.127 176.000 -0.054 0.000 0.982 169 Q CA 1.776 57.516 55.803 -0.106 0.000 0.850 169 Q CB -0.208 28.453 28.738 -0.128 0.000 0.901 169 Q HN 0.597 nan 8.270 nan 0.000 0.422 170 Q N 0.323 119.997 119.800 -0.210 0.000 2.079 170 Q HA -0.093 4.243 4.340 -0.007 0.000 0.200 170 Q C 1.883 177.801 176.000 -0.137 0.000 0.974 170 Q CA 1.238 56.917 55.803 -0.206 0.000 0.840 170 Q CB -0.196 28.339 28.738 -0.339 0.000 0.898 170 Q HN 0.381 nan 8.270 nan 0.000 0.430 171 R N 0.110 120.550 120.500 -0.099 0.000 2.285 171 R HA 0.046 4.382 4.340 -0.007 0.000 0.213 171 R C 1.769 178.032 176.300 -0.061 0.000 1.068 171 R CA 0.518 56.581 56.100 -0.061 0.000 1.004 171 R CB 0.045 30.338 30.300 -0.012 0.000 0.873 171 R HN 0.208 nan 8.270 nan 0.000 0.467 172 L N -0.219 120.969 121.223 -0.058 0.000 2.693 172 L HA 0.121 4.456 4.340 -0.007 0.000 0.235 172 L C 2.122 178.959 176.870 -0.056 0.000 1.127 172 L CA -0.025 54.792 54.840 -0.038 0.000 0.914 172 L CB 0.016 42.068 42.059 -0.011 0.000 1.193 172 L HN 0.016 nan 8.230 nan 0.000 0.502 173 K N 1.505 121.825 120.400 -0.133 0.000 2.034 173 K HA -0.270 4.046 4.320 -0.007 0.000 0.214 173 K C 2.112 178.517 176.600 -0.326 0.000 1.051 173 K CA 1.918 57.966 56.287 -0.398 0.000 0.931 173 K CB -0.064 32.037 32.500 -0.665 0.000 0.715 173 K HN 0.297 nan 8.250 nan 0.000 0.446 174 A N 1.608 124.294 122.820 -0.224 0.000 1.859 174 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 174 A C 0.985 178.501 177.584 -0.113 0.000 1.198 174 A CA 1.416 53.355 52.037 -0.164 0.000 0.629 174 A CB -0.441 18.480 19.000 -0.132 0.000 0.830 174 A HN 0.313 nan 8.150 nan 0.000 0.446 178 L N 1.635 122.850 121.223 -0.013 0.000 2.418 178 L HA 0.255 4.591 4.340 -0.007 0.000 0.218 178 L C 0.073 176.938 176.870 -0.009 0.000 1.125 178 L CA 0.631 55.462 54.840 -0.014 0.000 0.835 178 L CB -0.035 42.013 42.059 -0.018 0.000 0.953 178 L HN 0.085 nan 8.230 nan 0.000 0.454 179 V N 1.105 121.016 119.914 -0.005 0.000 2.364 179 V HA 0.257 4.372 4.120 -0.007 0.000 0.272 179 V C -0.118 175.959 176.094 -0.028 0.000 1.036 179 V CA -0.520 61.770 62.300 -0.017 0.000 0.880 179 V CB 1.039 32.853 31.823 -0.014 0.000 0.991 179 V HN 0.175 nan 8.190 nan 0.000 0.460 180 K N 6.167 126.540 120.400 -0.045 0.000 2.397 180 K HA 0.520 4.836 4.320 -0.007 0.000 0.253 180 K C -2.762 173.785 176.600 -0.088 0.000 0.932 180 K CA -1.666 54.589 56.287 -0.053 0.000 0.795 180 K CB 2.702 35.180 32.500 -0.037 0.000 1.159 180 K HN 0.430 nan 8.250 nan 0.000 0.424 181 P HA 0.123 nan 4.420 nan 0.000 0.276 181 P C -0.405 176.830 177.300 -0.108 0.000 1.230 181 P CA -0.309 62.711 63.100 -0.134 0.000 0.776 181 P CB 0.719 32.353 31.700 -0.110 0.000 0.888 182 L N 4.803 125.922 121.223 -0.174 0.000 2.473 182 L HA 0.209 4.545 4.340 -0.007 0.000 0.268 182 L C -1.602 175.319 176.870 0.084 0.000 1.215 182 L CA -1.910 52.880 54.840 -0.085 0.000 0.823 182 L CB -0.356 41.574 42.059 -0.215 0.000 1.099 182 L HN 0.272 nan 8.230 nan 0.000 0.483 183 P HA 0.019 nan 4.420 nan 0.000 0.268 183 P C -0.671 176.784 177.300 0.258 0.000 1.205 183 P CA -0.024 63.156 63.100 0.133 0.000 0.771 183 P CB 1.509 33.258 31.700 0.081 0.000 0.858 184 S N 2.137 117.952 115.700 0.192 0.000 2.798 184 S HA 0.576 5.042 4.470 -0.007 0.000 0.312 184 S C -0.155 174.484 174.600 0.064 0.000 1.122 184 S CA -1.028 57.304 58.200 0.220 0.000 0.949 184 S CB 0.567 63.916 63.200 0.248 0.000 1.235 184 S HN 0.268 nan 8.310 nan 0.000 0.552 185 I N 2.621 123.209 120.570 0.030 0.000 2.395 185 I HA 0.276 4.442 4.170 -0.007 0.000 0.289 185 I C -1.165 174.906 176.117 -0.076 0.000 1.023 185 I CA -0.367 60.825 61.300 -0.180 0.000 1.350 185 I CB 0.805 38.563 38.000 -0.403 0.000 1.409 185 I HN 0.577 nan 8.210 nan 0.000 0.507 186 Y N 7.873 128.048 120.300 -0.207 0.000 2.402 186 Y HA 0.378 4.924 4.550 -0.007 0.000 0.325 186 Y C -1.556 174.445 175.900 0.170 0.000 1.009 186 Y CA -1.171 56.901 58.100 -0.047 0.000 1.278 186 Y CB 0.606 39.078 38.460 0.019 0.000 1.105 186 Y HN 0.368 nan 8.280 nan 0.000 0.476 187 Y N 8.842 129.010 120.300 -0.220 0.000 2.717 187 Y HA 0.243 4.789 4.550 -0.007 0.000 0.329 187 Y C -1.422 174.340 175.900 -0.229 0.000 1.017 187 Y CA -2.485 55.500 58.100 -0.192 0.000 1.275 187 Y CB 1.005 39.481 38.460 0.027 0.000 1.109 187 Y HN 0.521 nan 8.280 nan 0.000 0.511 188 P HA -0.229 nan 4.420 nan 0.000 0.218 188 P C 0.246 177.569 177.300 0.038 0.000 1.146 188 P CA 1.526 64.462 63.100 -0.273 0.000 0.820 188 P CB 0.407 31.954 31.700 -0.254 0.000 0.778 189 D N -1.679 118.758 120.400 0.062 0.000 2.352 189 D HA 0.042 4.678 4.640 -0.007 0.000 0.232 189 D C 0.786 176.990 176.300 -0.161 0.000 1.055 189 D CA 0.446 54.418 54.000 -0.047 0.000 0.891 189 D CB -0.663 40.051 40.800 -0.143 0.000 0.897 189 D HN 0.269 nan 8.370 nan 0.000 0.529 190 F N -0.206 119.789 119.950 0.076 0.000 2.682 190 F HA 0.337 4.860 4.527 -0.007 0.000 0.308 190 F C 0.588 176.455 175.800 0.111 0.000 1.093 190 F CA -0.233 57.826 58.000 0.098 0.000 1.244 190 F CB 0.746 39.824 39.000 0.131 0.000 1.052 190 F HN -0.209 nan 8.300 nan 0.000 0.573 191 I N -0.553 120.169 120.570 0.254 0.000 2.465 191 I HA 0.387 4.553 4.170 -0.007 0.000 0.291 191 I C 1.075 177.282 176.117 0.150 0.000 1.014 191 I CA -0.764 60.667 61.300 0.220 0.000 1.093 191 I CB 1.848 40.009 38.000 0.269 0.000 1.267 191 I HN -0.019 nan 8.210 nan 0.000 0.431 192 A N 5.158 128.053 122.820 0.125 0.000 1.849 192 A HA -0.028 4.287 4.320 -0.007 0.000 0.217 192 A C 1.367 179.004 177.584 0.088 0.000 1.202 192 A CA 1.714 53.804 52.037 0.089 0.000 0.629 192 A CB -0.421 18.627 19.000 0.079 0.000 0.834 192 A HN 0.786 nan 8.150 nan 0.000 0.447 193 A N -0.178 122.704 122.820 0.105 0.000 2.363 193 A HA 0.466 4.782 4.320 -0.007 0.000 0.270 193 A C 0.106 177.771 177.584 0.135 0.000 1.121 193 A CA -0.252 51.853 52.037 0.114 0.000 0.800 193 A CB -0.246 18.843 19.000 0.149 0.000 1.052 193 A HN 0.549 nan 8.150 nan 0.000 0.493 194 N N 1.279 120.054 118.700 0.125 0.000 2.497 194 N HA 0.203 4.939 4.740 -0.007 0.000 0.268 194 N C -0.352 175.234 175.510 0.127 0.000 1.171 194 N CA 0.534 53.668 53.050 0.141 0.000 0.948 194 N CB 0.288 38.842 38.487 0.111 0.000 1.069 194 N HN 0.582 nan 8.380 nan 0.000 0.460 195 Q N 2.085 121.976 119.800 0.152 0.000 3.048 195 Q HA 0.182 4.518 4.340 -0.007 0.000 0.337 195 Q C -0.813 175.160 176.000 -0.046 0.000 0.845 195 Q CA -0.433 55.384 55.803 0.022 0.000 0.942 195 Q CB 0.838 29.548 28.738 -0.047 0.000 1.454 195 Q HN 0.653 nan 8.270 nan 0.000 0.392 196 D N 0.903 121.332 120.400 0.049 0.000 2.333 196 D HA -0.118 4.518 4.640 -0.007 0.000 0.208 196 D C 1.638 177.929 176.300 -0.014 0.000 0.984 196 D CA 0.716 54.750 54.000 0.057 0.000 0.873 196 D CB 0.628 41.502 40.800 0.123 0.000 0.935 196 D HN 0.486 nan 8.370 nan 0.000 0.521 197 E N 1.411 121.595 120.200 -0.027 0.000 2.140 197 E HA -0.120 4.226 4.350 -0.007 0.000 0.191 197 E C 1.959 178.515 176.600 -0.073 0.000 0.973 197 E CA 0.402 56.780 56.400 -0.037 0.000 0.829 197 E CB -0.335 29.350 29.700 -0.025 0.000 0.781 197 E HN 0.162 nan 8.360 nan 0.000 0.466 198 R N 1.079 121.514 120.500 -0.108 0.000 2.161 198 R HA 0.163 4.499 4.340 -0.007 0.000 0.213 198 R C 0.328 176.527 176.300 -0.168 0.000 1.055 198 R CA 0.724 56.744 56.100 -0.133 0.000 0.996 198 R CB 0.083 30.293 30.300 -0.150 0.000 0.901 198 R HN 0.125 nan 8.270 nan 0.000 0.456 199 A N 1.895 124.574 122.820 -0.234 0.000 2.310 199 A HA 0.146 4.461 4.320 -0.007 0.000 0.300 199 A C -0.298 177.190 177.584 -0.160 0.000 1.269 199 A CA -0.449 51.405 52.037 -0.305 0.000 0.909 199 A CB -0.287 18.301 19.000 -0.688 0.000 1.144 199 A HN 0.726 nan 8.150 nan 0.000 0.540 200 N N 0.995 119.630 118.700 -0.108 0.000 2.217 200 N HA 0.079 4.815 4.740 -0.007 0.000 0.239 200 N C -0.561 174.929 175.510 -0.033 0.000 1.330 200 N CA -0.396 52.623 53.050 -0.052 0.000 0.838 200 N CB 0.379 38.840 38.487 -0.044 0.000 1.287 200 N HN 0.393 nan 8.380 nan 0.000 0.498 201 N N 1.189 119.865 118.700 -0.040 0.000 2.733 201 N HA 0.280 5.016 4.740 -0.007 0.000 0.271 201 N C -1.745 173.772 175.510 0.012 0.000 1.720 201 N CA -0.159 52.884 53.050 -0.011 0.000 0.803 201 N CB 0.449 38.925 38.487 -0.018 0.000 1.208 201 N HN 0.258 nan 8.380 nan 0.000 0.498 202 C N 0.549 119.865 119.300 0.026 0.000 2.562 202 C HA 0.561 5.017 4.460 -0.007 0.000 0.332 202 C C 1.950 176.954 174.990 0.022 0.000 1.201 202 C CA -0.719 58.325 59.018 0.043 0.000 1.803 202 C CB 0.951 28.748 27.740 0.095 0.000 2.328 202 C HN 0.534 nan 8.230 nan 0.000 0.500 203 I N 1.258 121.813 120.570 -0.025 0.000 3.339 203 I HA 0.003 4.169 4.170 -0.007 0.000 0.285 203 I C 0.831 176.883 176.117 -0.108 0.000 1.201 203 I CA 0.376 61.646 61.300 -0.050 0.000 1.434 203 I CB -0.162 37.793 38.000 -0.075 0.000 1.152 203 I HN 0.746 nan 8.210 nan 0.000 0.443 204 N N 4.354 122.909 118.700 -0.242 0.000 2.819 204 N HA 0.133 4.869 4.740 -0.007 0.000 0.284 204 N C -0.807 174.722 175.510 0.032 0.000 1.196 204 N CA 0.430 53.315 53.050 -0.276 0.000 1.114 204 N CB 0.177 38.442 38.487 -0.370 0.000 1.437 204 N HN 0.316 nan 8.380 nan 0.000 0.518 205 L N 1.224 122.494 121.223 0.079 0.000 2.356 205 L HA 0.283 4.619 4.340 -0.007 0.000 0.277 205 L C -0.083 176.846 176.870 0.099 0.000 0.996 205 L CA -1.239 53.654 54.840 0.087 0.000 0.822 205 L CB 1.603 43.702 42.059 0.066 0.000 1.256 205 L HN 0.301 nan 8.230 nan 0.000 0.413 206 D N 0.356 120.809 120.400 0.089 0.000 2.363 206 D HA -0.039 4.597 4.640 -0.007 0.000 0.240 206 D C 0.947 177.282 176.300 0.059 0.000 1.236 206 D CA -0.467 53.578 54.000 0.075 0.000 0.927 206 D CB 0.806 41.642 40.800 0.060 0.000 1.150 206 D HN 0.524 nan 8.370 nan 0.000 0.458 207 E N 0.095 120.325 120.200 0.050 0.000 2.187 207 E HA -0.276 4.070 4.350 -0.007 0.000 0.199 207 E C 1.413 178.035 176.600 0.036 0.000 1.004 207 E CA 1.770 58.195 56.400 0.041 0.000 0.813 207 E CB -0.064 29.656 29.700 0.034 0.000 0.736 207 E HN 0.529 nan 8.360 nan 0.000 0.468 208 K N -1.772 118.650 120.400 0.036 0.000 2.097 208 K HA 0.017 4.333 4.320 -0.007 0.000 0.205 208 K C 1.085 177.706 176.600 0.035 0.000 1.050 208 K CA 0.936 57.242 56.287 0.032 0.000 0.938 208 K CB 0.032 32.550 32.500 0.030 0.000 0.718 208 K HN 0.302 nan 8.250 nan 0.000 0.442 209 G N 1.041 109.866 108.800 0.042 0.000 2.157 209 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.118 209 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.118 209 G C -0.592 174.338 174.900 0.050 0.000 1.032 209 G CA -0.685 44.441 45.100 0.043 0.000 0.697 209 G HN 0.118 nan 8.290 nan 0.000 0.495 210 N N -0.607 118.127 118.700 0.056 0.000 2.402 210 N HA 0.588 5.324 4.740 -0.007 0.000 0.294 210 N C 0.250 175.809 175.510 0.081 0.000 1.203 210 N CA -0.477 52.612 53.050 0.065 0.000 0.838 210 N CB 2.213 40.734 38.487 0.057 0.000 1.306 210 N HN 0.012 nan 8.380 nan 0.000 0.510 211 V N 1.168 121.143 119.914 0.100 0.000 2.572 211 V HA 0.228 4.344 4.120 -0.007 0.000 0.291 211 V C 0.582 176.728 176.094 0.088 0.000 1.039 211 V CA 0.236 62.607 62.300 0.119 0.000 1.055 211 V CB 0.348 32.276 31.823 0.175 0.000 0.969 211 V HN 0.868 nan 8.190 nan 0.000 0.482 212 T N -0.168 114.447 114.554 0.102 0.000 2.900 212 T HA 0.401 4.747 4.350 -0.007 0.000 0.303 212 T C 0.461 175.224 174.700 0.105 0.000 1.142 212 T CA 0.025 62.174 62.100 0.081 0.000 1.007 212 T CB 1.806 70.726 68.868 0.087 0.000 1.156 212 T HN 0.685 nan 8.240 nan 0.000 0.490 213 T N -1.609 112.930 114.554 -0.025 0.000 3.086 213 T HA 0.241 4.587 4.350 -0.007 0.000 0.250 213 T C 0.653 175.288 174.700 -0.107 0.000 1.074 213 T CA -0.395 61.558 62.100 -0.245 0.000 0.988 213 T CB -0.040 68.577 68.868 -0.417 0.000 0.988 213 T HN 0.688 nan 8.240 nan 0.000 0.530 214 R N 0.582 121.088 120.500 0.010 0.000 2.459 214 R HA 0.495 4.831 4.340 -0.007 0.000 0.281 214 R C 0.782 177.066 176.300 -0.026 0.000 1.050 214 R CA 0.676 56.770 56.100 -0.010 0.000 1.055 214 R CB 0.289 30.587 30.300 -0.004 0.000 1.045 214 R HN 0.415 nan 8.270 nan 0.000 0.495 215 G N 2.970 111.696 108.800 -0.122 0.000 2.203 215 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.231 215 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.231 215 G C 0.474 174.945 174.900 -0.715 0.000 1.058 215 G CA 0.306 45.249 45.100 -0.261 0.000 0.781 215 G HN 0.741 nan 8.290 nan 0.000 0.496 216 K N -1.081 119.088 120.400 -0.384 0.000 2.147 216 K HA -0.088 4.228 4.320 -0.007 0.000 0.205 216 K C 1.998 178.528 176.600 -0.117 0.000 1.049 216 K CA 1.297 57.456 56.287 -0.213 0.000 0.936 216 K CB -0.057 32.505 32.500 0.104 0.000 0.722 216 K HN 0.639 nan 8.250 nan 0.000 0.446 217 W N 2.464 123.646 121.300 -0.197 0.000 2.402 217 W HA -0.175 4.481 4.660 -0.007 0.000 0.286 217 W C 1.823 178.273 176.519 -0.116 0.000 1.221 217 W CA 2.040 59.313 57.345 -0.119 0.000 1.257 217 W CB -0.044 29.364 29.460 -0.086 0.000 1.120 217 W HN 0.191 nan 8.180 nan 0.000 0.551 218 T N -2.855 111.638 114.554 -0.100 0.000 2.904 218 T HA -0.202 4.144 4.350 -0.007 0.000 0.267 218 T C 1.404 176.054 174.700 -0.083 0.000 1.059 218 T CA 1.673 63.716 62.100 -0.095 0.000 1.137 218 T CB -0.985 67.867 68.868 -0.027 0.000 0.879 218 T HN 0.346 nan 8.240 nan 0.000 0.467 219 H N 0.392 119.396 119.070 -0.109 0.000 2.357 219 H HA 0.165 4.717 4.556 -0.007 0.000 0.301 219 H C 2.366 177.510 175.328 -0.307 0.000 1.082 219 H CA 1.131 57.081 56.048 -0.163 0.000 1.342 219 H CB -0.050 29.648 29.762 -0.106 0.000 1.389 219 H HN 0.211 nan 8.280 nan 0.000 0.511 220 L N 0.764 121.827 121.223 -0.267 0.000 2.027 220 L HA -0.205 4.131 4.340 -0.007 0.000 0.206 220 L C 2.304 178.913 176.870 -0.436 0.000 1.074 220 L CA 1.077 55.653 54.840 -0.440 0.000 0.745 220 L CB -0.114 41.590 42.059 -0.592 0.000 0.898 220 L HN 0.319 nan 8.230 nan 0.000 0.433 221 Q N -0.222 119.294 119.800 -0.474 0.000 2.112 221 Q HA -0.293 4.043 4.340 -0.007 0.000 0.206 221 Q C 2.274 178.165 176.000 -0.181 0.000 0.987 221 Q CA 1.824 57.428 55.803 -0.332 0.000 0.858 221 Q CB -0.441 28.138 28.738 -0.266 0.000 0.905 221 Q HN 0.382 nan 8.270 nan 0.000 0.420 222 R N 1.306 121.721 120.500 -0.142 0.000 2.083 222 R HA -0.075 4.260 4.340 -0.007 0.000 0.237 222 R C 2.112 178.373 176.300 -0.065 0.000 1.137 222 R CA 1.409 57.468 56.100 -0.068 0.000 0.951 222 R CB -0.811 29.468 30.300 -0.035 0.000 0.851 222 R HN 0.288 nan 8.270 nan 0.000 0.434 223 I N 0.513 120.973 120.570 -0.183 0.000 2.361 223 I HA -0.258 3.908 4.170 -0.007 0.000 0.251 223 I C 2.371 178.462 176.117 -0.044 0.000 1.133 223 I CA 1.182 62.362 61.300 -0.199 0.000 1.413 223 I CB -0.302 37.312 38.000 -0.643 0.000 1.073 223 I HN 0.200 nan 8.210 nan 0.000 0.424 224 R N 0.432 120.869 120.500 -0.103 0.000 2.081 224 R HA -0.198 4.138 4.340 -0.007 0.000 0.235 224 R C 2.376 178.694 176.300 0.031 0.000 1.131 224 R CA 1.272 57.346 56.100 -0.043 0.000 0.960 224 R CB -0.485 29.754 30.300 -0.101 0.000 0.856 224 R HN 0.231 nan 8.270 nan 0.000 0.436 225 R N 1.592 122.105 120.500 0.022 0.000 2.073 225 R HA -0.124 4.212 4.340 -0.007 0.000 0.234 225 R C 1.599 177.963 176.300 0.106 0.000 1.134 225 R CA 1.903 58.034 56.100 0.051 0.000 0.952 225 R CB -0.550 29.772 30.300 0.035 0.000 0.850 225 R HN 0.167 nan 8.270 nan 0.000 0.433 226 D N 0.118 120.614 120.400 0.160 0.000 2.133 226 D HA -0.177 4.459 4.640 -0.007 0.000 0.195 226 D C 1.935 178.380 176.300 0.242 0.000 0.997 226 D CA 1.832 55.970 54.000 0.229 0.000 0.840 226 D CB -0.096 40.986 40.800 0.471 0.000 0.947 226 D HN 0.371 nan 8.370 nan 0.000 0.452 227 I N 0.744 121.481 120.570 0.279 0.000 2.233 227 I HA -0.244 3.921 4.170 -0.007 0.000 0.243 227 I C 2.531 178.781 176.117 0.222 0.000 1.093 227 I CA 0.886 62.355 61.300 0.282 0.000 1.380 227 I CB -0.290 37.861 38.000 0.253 0.000 1.067 227 I HN -0.062 nan 8.210 nan 0.000 0.413 228 Q N 0.615 120.502 119.800 0.145 0.000 2.050 228 Q HA -0.255 4.081 4.340 -0.007 0.000 0.202 228 Q C 2.000 178.052 176.000 0.087 0.000 0.980 228 Q CA 2.114 57.975 55.803 0.096 0.000 0.840 228 Q CB -0.311 28.465 28.738 0.062 0.000 0.898 228 Q HN 0.440 nan 8.270 nan 0.000 0.424 229 N N 0.379 119.140 118.700 0.101 0.000 2.058 229 N HA -0.211 4.525 4.740 -0.007 0.000 0.191 229 N C 1.448 177.016 175.510 0.097 0.000 1.037 229 N CA 1.207 54.307 53.050 0.082 0.000 0.848 229 N CB -0.323 38.214 38.487 0.083 0.000 1.021 229 N HN 0.200 nan 8.380 nan 0.000 0.422 230 F N 1.477 121.420 119.950 -0.012 0.000 2.120 230 F HA -0.146 4.377 4.527 -0.007 0.000 0.300 230 F C 2.243 178.032 175.800 -0.019 0.000 1.095 230 F CA 1.666 59.645 58.000 -0.035 0.000 1.249 230 F CB -0.422 38.541 39.000 -0.061 0.000 0.995 230 F HN 0.074 nan 8.300 nan 0.000 0.480 231 K N -0.185 120.167 120.400 -0.080 0.000 2.057 231 K HA -0.167 4.149 4.320 -0.007 0.000 0.206 231 K C 2.220 178.729 176.600 -0.152 0.000 1.050 231 K CA 1.356 57.541 56.287 -0.170 0.000 0.935 231 K CB -0.200 32.293 32.500 -0.012 0.000 0.715 231 K HN 0.193 nan 8.250 nan 0.000 0.439 232 E N 0.955 121.109 120.200 -0.077 0.000 2.028 232 E HA -0.186 4.160 4.350 -0.007 0.000 0.190 232 E C 1.801 178.352 176.600 -0.081 0.000 0.984 232 E CA 0.946 57.310 56.400 -0.059 0.000 0.800 232 E CB 0.006 29.694 29.700 -0.020 0.000 0.758 232 E HN 0.338 nan 8.360 nan 0.000 0.448 233 E N 0.351 120.503 120.200 -0.080 0.000 2.113 233 E HA -0.175 4.171 4.350 -0.007 0.000 0.210 233 E C 0.341 176.873 176.600 -0.114 0.000 1.040 233 E CA 1.096 57.451 56.400 -0.076 0.000 0.847 233 E CB 0.119 29.788 29.700 -0.051 0.000 0.755 233 E HN 0.145 nan 8.360 nan 0.000 0.459 234 N N -1.380 117.196 118.700 -0.207 0.000 2.485 234 N HA 0.275 5.011 4.740 -0.007 0.000 0.280 234 N C -0.759 174.649 175.510 -0.169 0.000 1.205 234 N CA 0.171 53.099 53.050 -0.203 0.000 0.959 234 N CB 1.445 39.738 38.487 -0.324 0.000 1.206 234 N HN 0.040 nan 8.380 nan 0.000 0.545 235 A N 1.167 123.913 122.820 -0.122 0.000 3.019 235 A HA 0.277 4.593 4.320 -0.007 0.000 0.262 235 A C 0.206 177.732 177.584 -0.097 0.000 1.509 235 A CA -0.159 51.825 52.037 -0.089 0.000 1.159 235 A CB -1.030 17.936 19.000 -0.057 0.000 1.042 235 A HN 0.449 nan 8.150 nan 0.000 0.641 236 L N -0.417 120.718 121.223 -0.146 0.000 2.325 236 L HA 0.394 4.729 4.340 -0.007 0.000 0.279 236 L C 0.274 177.095 176.870 -0.082 0.000 1.054 236 L CA -0.642 54.118 54.840 -0.133 0.000 0.804 236 L CB 1.370 43.285 42.059 -0.240 0.000 1.200 236 L HN 0.353 nan 8.230 nan 0.000 0.436 237 D N 0.093 120.469 120.400 -0.041 0.000 2.531 237 D HA 0.082 4.718 4.640 -0.007 0.000 0.263 237 D C 0.158 176.462 176.300 0.006 0.000 1.057 237 D CA 0.485 54.477 54.000 -0.014 0.000 0.909 237 D CB 0.896 41.691 40.800 -0.008 0.000 1.236 237 D HN 0.305 nan 8.370 nan 0.000 0.494 238 K N 1.546 121.950 120.400 0.007 0.000 2.185 238 K HA 0.567 4.883 4.320 -0.007 0.000 0.269 238 K C -0.384 176.240 176.600 0.041 0.000 0.987 238 K CA -0.529 55.773 56.287 0.024 0.000 0.865 238 K CB 2.851 35.361 32.500 0.016 0.000 1.090 238 K HN -0.169 nan 8.250 nan 0.000 0.450 239 V N 4.173 124.130 119.914 0.070 0.000 2.932 239 V HA 0.503 4.619 4.120 -0.007 0.000 0.307 239 V C -0.611 175.537 176.094 0.090 0.000 1.147 239 V CA -0.880 61.490 62.300 0.117 0.000 0.951 239 V CB 2.499 34.456 31.823 0.223 0.000 1.031 239 V HN 0.611 nan 8.190 nan 0.000 0.426 240 I N 3.116 123.717 120.570 0.051 0.000 2.608 240 I HA 0.601 4.767 4.170 -0.007 0.000 0.295 240 I C -0.973 175.172 176.117 0.047 0.000 1.049 240 I CA -1.048 60.273 61.300 0.035 0.000 1.063 240 I CB 2.392 40.364 38.000 -0.047 0.000 1.248 240 I HN 0.249 nan 8.210 nan 0.000 0.424 241 V N 6.250 126.231 119.914 0.112 0.000 2.417 241 V HA 0.435 4.551 4.120 -0.007 0.000 0.291 241 V C -0.520 175.562 176.094 -0.020 0.000 1.024 241 V CA -0.629 61.759 62.300 0.148 0.000 0.861 241 V CB 2.042 34.092 31.823 0.377 0.000 0.985 241 V HN 0.387 nan 8.190 nan 0.000 0.436 242 L N 5.350 126.536 121.223 -0.061 0.000 2.356 242 L HA 0.513 4.848 4.340 -0.007 0.000 0.277 242 L C -1.029 175.774 176.870 -0.112 0.000 0.996 242 L CA -0.357 54.398 54.840 -0.141 0.000 0.822 242 L CB 1.723 43.720 42.059 -0.103 0.000 1.256 242 L HN 0.892 nan 8.230 nan 0.000 0.413 243 W N 6.605 127.686 121.300 -0.364 0.000 2.332 243 W HA 0.377 5.033 4.660 -0.007 0.000 0.306 243 W C -0.928 175.489 176.519 -0.171 0.000 1.149 243 W CA -0.296 56.890 57.345 -0.265 0.000 1.271 243 W CB 1.182 30.481 29.460 -0.268 0.000 1.243 243 W HN 0.635 nan 8.180 nan 0.000 0.459 244 T N 4.673 118.993 114.554 -0.390 0.000 3.442 244 T HA 0.350 4.696 4.350 -0.007 0.000 0.295 244 T C 0.386 174.854 174.700 -0.387 0.000 1.007 244 T CA -0.233 61.730 62.100 -0.229 0.000 0.962 244 T CB 0.200 68.977 68.868 -0.152 0.000 1.187 244 T HN 0.431 nan 8.240 nan 0.000 0.490 245 A N 1.487 123.802 122.820 -0.841 0.000 2.252 245 A HA 0.662 4.978 4.320 -0.007 0.000 0.305 245 A C 0.399 177.944 177.584 -0.065 0.000 1.097 245 A CA -0.760 50.903 52.037 -0.623 0.000 0.849 245 A CB 0.420 18.698 19.000 -1.203 0.000 1.142 245 A HN 0.340 nan 8.150 nan 0.000 0.499 246 N N 0.605 119.305 118.700 0.000 0.000 2.329 246 N HA 0.012 4.748 4.740 -0.007 0.000 0.237 246 N C 0.036 175.703 175.510 0.262 0.000 1.258 246 N CA 0.728 53.850 53.050 0.120 0.000 0.866 246 N CB 0.139 38.679 38.487 0.088 0.000 1.102 246 N HN 0.624 nan 8.380 nan 0.000 0.440 247 T N 2.219 116.895 114.554 0.204 0.000 2.916 247 T HA 0.062 4.408 4.350 -0.007 0.000 0.303 247 T C 0.693 175.495 174.700 0.170 0.000 1.025 247 T CA 0.046 62.254 62.100 0.179 0.000 1.142 247 T CB 0.542 69.489 68.868 0.132 0.000 0.947 247 T HN 0.324 nan 8.240 nan 0.000 0.544 248 E N 1.166 121.432 120.200 0.111 0.000 2.302 248 E HA 0.455 4.801 4.350 -0.007 0.000 0.255 248 E C 0.135 176.800 176.600 0.108 0.000 1.099 248 E CA -1.156 55.327 56.400 0.139 0.000 0.929 248 E CB 0.803 30.557 29.700 0.091 0.000 1.203 248 E HN 0.537 nan 8.360 nan 0.000 0.459 249 R N -0.087 120.512 120.500 0.166 0.000 2.349 249 R HA 0.201 4.537 4.340 -0.007 0.000 0.299 249 R C -1.181 175.213 176.300 0.157 0.000 1.027 249 R CA -0.437 55.758 56.100 0.158 0.000 0.958 249 R CB 0.096 30.441 30.300 0.076 0.000 1.047 249 R HN 0.402 nan 8.270 nan 0.000 0.468 250 Y N 2.403 122.731 120.300 0.047 0.000 2.770 250 Y HA 0.025 4.571 4.550 -0.007 0.000 0.342 250 Y C 0.657 176.588 175.900 0.051 0.000 1.221 250 Y CA 0.032 58.157 58.100 0.042 0.000 1.560 250 Y CB 0.500 38.976 38.460 0.027 0.000 1.213 250 Y HN 0.443 nan 8.280 nan 0.000 0.525 251 V N 6.234 126.245 119.914 0.161 0.000 2.439 251 V HA 0.063 4.179 4.120 -0.007 0.000 0.271 251 V C 0.395 176.567 176.094 0.129 0.000 1.040 251 V CA -0.606 61.788 62.300 0.158 0.000 1.002 251 V CB 0.546 32.486 31.823 0.194 0.000 1.000 251 V HN 0.770 nan 8.190 nan 0.000 0.477 252 E N 5.166 125.431 120.200 0.108 0.000 2.442 252 E HA 0.046 4.392 4.350 -0.007 0.000 0.262 252 E C -0.949 175.691 176.600 0.068 0.000 1.004 252 E CA -0.067 56.384 56.400 0.084 0.000 0.928 252 E CB 1.340 31.079 29.700 0.064 0.000 0.937 252 E HN 0.566 nan 8.360 nan 0.000 0.446 253 V N 3.704 123.652 119.914 0.056 0.000 2.407 253 V HA 0.210 4.326 4.120 -0.007 0.000 0.278 253 V C 0.053 176.160 176.094 0.022 0.000 1.037 253 V CA -0.424 61.897 62.300 0.035 0.000 0.900 253 V CB 1.472 33.320 31.823 0.043 0.000 0.983 253 V HN 0.566 nan 8.190 nan 0.000 0.459 254 S N 6.204 121.903 115.700 -0.002 0.000 2.532 254 S HA 0.480 4.946 4.470 -0.007 0.000 0.301 254 S C -1.831 172.760 174.600 -0.015 0.000 1.083 254 S CA -1.048 57.149 58.200 -0.005 0.000 1.025 254 S CB 2.238 65.432 63.200 -0.010 0.000 1.056 254 S HN 0.684 nan 8.310 nan 0.000 0.494 255 P HA 0.068 nan 4.420 nan 0.000 0.239 255 P C 0.709 178.002 177.300 -0.010 0.000 1.184 255 P CA 0.519 63.618 63.100 -0.003 0.000 0.760 255 P CB -0.166 31.537 31.700 0.005 0.000 0.884 256 G N -0.675 108.112 108.800 -0.022 0.000 3.228 256 G HA2 0.262 4.218 3.960 -0.007 0.000 0.245 256 G HA3 0.262 4.218 3.960 -0.007 0.000 0.245 256 G C 0.958 175.822 174.900 -0.059 0.000 1.051 256 G CA 0.345 45.430 45.100 -0.025 0.000 0.809 256 G HN 0.277 nan 8.290 nan 0.000 0.531 257 V N -3.474 116.379 119.914 -0.103 0.000 3.359 257 V HA 0.256 4.372 4.120 -0.007 0.000 0.204 257 V C 1.603 177.633 176.094 -0.106 0.000 1.410 257 V CA 0.814 63.017 62.300 -0.160 0.000 1.303 257 V CB -0.360 31.205 31.823 -0.430 0.000 1.198 257 V HN 0.085 nan 8.190 nan 0.000 0.531 258 N N 2.168 120.813 118.700 -0.091 0.000 2.290 258 N HA -0.120 4.616 4.740 -0.007 0.000 0.179 258 N C 1.513 177.018 175.510 -0.009 0.000 1.016 258 N CA 1.184 54.210 53.050 -0.039 0.000 0.871 258 N CB -0.146 38.327 38.487 -0.024 0.000 0.987 258 N HN 0.793 nan 8.380 nan 0.000 0.431 259 D N 1.275 121.670 120.400 -0.009 0.000 2.268 259 D HA -0.218 4.418 4.640 -0.007 0.000 0.189 259 D C 0.936 177.245 176.300 0.015 0.000 1.010 259 D CA 2.032 56.036 54.000 0.007 0.000 0.862 259 D CB -0.827 39.974 40.800 0.002 0.000 0.943 259 D HN 0.272 nan 8.370 nan 0.000 0.451 263 N N 1.789 120.489 118.700 -0.000 0.000 2.148 263 N HA 0.047 4.783 4.740 -0.007 0.000 0.186 263 N C 1.875 177.380 175.510 -0.009 0.000 1.031 263 N CA 1.296 54.339 53.050 -0.013 0.000 0.848 263 N CB -0.118 38.357 38.487 -0.019 0.000 1.005 263 N HN 0.046 nan 8.380 nan 0.000 0.427 264 L N 1.087 122.313 121.223 0.005 0.000 1.971 264 L HA -0.134 4.202 4.340 -0.007 0.000 0.215 264 L C 1.803 178.707 176.870 0.057 0.000 1.072 264 L CA 1.567 56.419 54.840 0.019 0.000 0.758 264 L CB -0.734 41.343 42.059 0.029 0.000 0.889 264 L HN 0.216 nan 8.230 nan 0.000 0.433 265 L N -1.185 120.085 121.223 0.079 0.000 2.013 265 L HA -0.269 4.067 4.340 -0.007 0.000 0.212 265 L C 2.752 179.633 176.870 0.017 0.000 1.073 265 L CA 1.338 56.260 54.840 0.135 0.000 0.753 265 L CB -0.749 41.380 42.059 0.117 0.000 0.890 265 L HN 0.414 nan 8.230 nan 0.000 0.432 266 Q N -0.277 119.499 119.800 -0.041 0.000 2.050 266 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 266 Q C 2.461 178.443 176.000 -0.030 0.000 0.980 266 Q CA 1.835 57.587 55.803 -0.086 0.000 0.840 266 Q CB -0.299 28.399 28.738 -0.065 0.000 0.898 266 Q HN 0.460 nan 8.270 nan 0.000 0.424 267 S N 0.952 116.657 115.700 0.009 0.000 2.387 267 S HA -0.131 4.334 4.470 -0.007 0.000 0.230 267 S C 2.037 176.696 174.600 0.098 0.000 1.035 267 S CA 1.007 59.236 58.200 0.049 0.000 1.014 267 S CB -0.267 62.925 63.200 -0.014 0.000 0.836 267 S HN 0.327 nan 8.310 nan 0.000 0.466 268 I N 1.339 121.979 120.570 0.116 0.000 2.179 268 I HA -0.212 3.954 4.170 -0.007 0.000 0.242 268 I C 2.255 178.484 176.117 0.187 0.000 1.088 268 I CA 1.249 62.661 61.300 0.188 0.000 1.357 268 I CB -0.315 37.873 38.000 0.313 0.000 1.051 268 I HN 0.236 nan 8.210 nan 0.000 0.409 269 K N 0.617 121.074 120.400 0.096 0.000 2.280 269 K HA -0.095 4.220 4.320 -0.007 0.000 0.202 269 K C 1.200 177.787 176.600 -0.021 0.000 1.047 269 K CA 0.905 57.168 56.287 -0.039 0.000 0.942 269 K CB -0.171 32.117 32.500 -0.353 0.000 0.739 269 K HN 0.353 nan 8.250 nan 0.000 0.457 270 N N 1.269 119.973 118.700 0.007 0.000 2.270 270 N HA -0.040 4.696 4.740 -0.007 0.000 0.198 270 N C -0.771 174.756 175.510 0.029 0.000 1.117 270 N CA 0.451 53.508 53.050 0.013 0.000 0.845 270 N CB 0.409 38.915 38.487 0.031 0.000 0.980 270 N HN 0.093 nan 8.380 nan 0.000 0.486 271 D N 0.649 121.076 120.400 0.046 0.000 2.751 271 D HA -0.219 4.417 4.640 -0.007 0.000 0.233 271 D C 0.055 176.377 176.300 0.036 0.000 1.149 271 D CA 0.812 54.827 54.000 0.024 0.000 0.682 271 D CB -1.847 38.935 40.800 -0.030 0.000 1.068 271 D HN 0.459 nan 8.370 nan 0.000 0.429 272 H N 1.424 120.500 119.070 0.011 0.000 3.034 272 H HA -0.022 4.530 4.556 -0.007 0.000 0.324 272 H C 1.391 176.750 175.328 0.052 0.000 1.015 272 H CA 0.627 56.689 56.048 0.023 0.000 1.429 272 H CB 0.931 30.712 29.762 0.031 0.000 1.429 272 H HN 0.064 nan 8.280 nan 0.000 0.585 273 E N 3.689 123.842 120.200 -0.077 0.000 2.393 273 E HA -0.181 4.165 4.350 -0.007 0.000 0.201 273 E C 0.705 177.539 176.600 0.389 0.000 1.025 273 E CA 0.917 57.375 56.400 0.097 0.000 0.856 273 E CB 0.231 29.884 29.700 -0.079 0.000 0.771 273 E HN 0.713 nan 8.360 nan 0.000 0.526 274 E N -0.406 120.164 120.200 0.616 0.000 2.479 274 E HA 0.026 4.372 4.350 -0.007 0.000 0.193 274 E C -0.382 176.400 176.600 0.303 0.000 1.049 274 E CA -0.257 56.395 56.400 0.421 0.000 0.870 274 E CB 0.413 30.245 29.700 0.219 0.000 0.944 274 E HN 0.031 nan 8.360 nan 0.000 0.492 275 I N 1.549 122.284 120.570 0.275 0.000 2.307 275 I HA 0.151 4.317 4.170 -0.007 0.000 0.287 275 I C 0.185 176.268 176.117 -0.057 0.000 1.054 275 I CA -0.324 61.040 61.300 0.107 0.000 1.218 275 I CB 0.904 38.973 38.000 0.116 0.000 1.398 275 I HN -0.107 nan 8.210 nan 0.000 0.475 276 A N 9.314 131.962 122.820 -0.287 0.000 2.287 276 A HA 0.599 4.915 4.320 -0.007 0.000 0.273 276 A C -1.395 175.938 177.584 -0.418 0.000 1.091 276 A CA -1.065 50.486 52.037 -0.809 0.000 0.817 276 A CB -0.063 18.567 19.000 -0.616 0.000 1.069 276 A HN 0.568 nan 8.150 nan 0.000 0.492 277 P HA -0.193 nan 4.420 nan 0.000 0.218 277 P C 1.515 178.819 177.300 0.006 0.000 1.148 277 P CA 2.142 65.048 63.100 -0.322 0.000 0.822 277 P CB -0.089 31.428 31.700 -0.305 0.000 0.784 278 S N -0.748 114.822 115.700 -0.217 0.000 2.382 278 S HA -0.132 4.334 4.470 -0.007 0.000 0.228 278 S C 1.992 176.373 174.600 -0.365 0.000 1.027 278 S CA 1.940 59.855 58.200 -0.475 0.000 0.991 278 S CB -2.034 60.457 63.200 -1.182 0.000 0.823 278 S HN 0.125 nan 8.310 nan 0.000 0.469 279 T N 2.986 117.342 114.554 -0.330 0.000 2.720 279 T HA 0.029 4.375 4.350 -0.007 0.000 0.268 279 T C 1.754 176.309 174.700 -0.242 0.000 1.037 279 T CA 1.669 63.603 62.100 -0.275 0.000 1.144 279 T CB -0.524 68.240 68.868 -0.175 0.000 0.864 279 T HN 0.421 nan 8.240 nan 0.000 0.444 280 I N -0.097 120.351 120.570 -0.203 0.000 2.163 280 I HA -0.117 4.049 4.170 -0.007 0.000 0.240 280 I C 2.113 178.031 176.117 -0.332 0.000 1.081 280 I CA 1.458 62.610 61.300 -0.247 0.000 1.353 280 I CB -0.471 37.362 38.000 -0.277 0.000 1.054 280 I HN 0.138 nan 8.210 nan 0.000 0.407 281 F N 1.162 120.897 119.950 -0.359 0.000 2.120 281 F HA -0.309 4.214 4.527 -0.007 0.000 0.300 281 F C 2.634 178.110 175.800 -0.540 0.000 1.095 281 F CA 1.731 59.494 58.000 -0.396 0.000 1.249 281 F CB -0.726 38.147 39.000 -0.211 0.000 0.995 281 F HN 0.043 nan 8.300 nan 0.000 0.480 282 A N 0.019 122.422 122.820 -0.694 0.000 1.851 282 A HA -0.141 4.175 4.320 -0.007 0.000 0.216 282 A C 2.427 179.794 177.584 -0.361 0.000 1.195 282 A CA 2.053 53.497 52.037 -0.987 0.000 0.622 282 A CB -1.486 16.953 19.000 -0.935 0.000 0.831 282 A HN 0.330 nan 8.150 nan 0.000 0.444 283 A N -0.212 122.452 122.820 -0.260 0.000 1.892 283 A HA 0.054 4.370 4.320 -0.007 0.000 0.218 283 A C 2.541 180.038 177.584 -0.144 0.000 1.188 283 A CA 2.614 54.564 52.037 -0.146 0.000 0.631 283 A CB -1.179 17.747 19.000 -0.123 0.000 0.822 283 A HN 1.207 nan 8.150 nan 0.000 0.447 284 A N -0.646 122.050 122.820 -0.208 0.000 1.908 284 A HA -0.098 4.218 4.320 -0.007 0.000 0.218 284 A C 2.466 180.006 177.584 -0.074 0.000 1.181 284 A CA 2.225 54.148 52.037 -0.189 0.000 0.627 284 A CB -0.921 17.905 19.000 -0.290 0.000 0.818 284 A HN 0.487 nan 8.150 nan 0.000 0.445 285 S N -0.138 115.545 115.700 -0.029 0.000 2.356 285 S HA -0.099 4.367 4.470 -0.007 0.000 0.223 285 S C 1.820 176.474 174.600 0.090 0.000 1.032 285 S CA 1.466 59.726 58.200 0.101 0.000 1.005 285 S CB -0.502 62.839 63.200 0.236 0.000 0.867 285 S HN 0.540 nan 8.310 nan 0.000 0.449 286 I N 1.458 122.059 120.570 0.051 0.000 2.286 286 I HA -0.166 4.000 4.170 -0.007 0.000 0.248 286 I C 1.883 178.011 176.117 0.019 0.000 1.115 286 I CA 1.115 62.446 61.300 0.052 0.000 1.392 286 I CB -0.390 37.630 38.000 0.034 0.000 1.065 286 I HN 0.229 nan 8.210 nan 0.000 0.418 287 L N 0.155 121.373 121.223 -0.009 0.000 2.362 287 L HA -0.116 4.220 4.340 -0.007 0.000 0.219 287 L C 1.863 178.731 176.870 -0.004 0.000 1.134 287 L CA 0.772 55.599 54.840 -0.022 0.000 0.807 287 L CB -0.328 41.702 42.059 -0.047 0.000 0.927 287 L HN 0.233 nan 8.230 nan 0.000 0.447 288 E N -0.087 120.126 120.200 0.022 0.000 2.474 288 E HA 0.110 4.456 4.350 -0.007 0.000 0.195 288 E C 1.410 178.047 176.600 0.062 0.000 1.039 288 E CA 0.585 57.011 56.400 0.043 0.000 0.881 288 E CB 0.615 30.356 29.700 0.068 0.000 0.970 288 E HN 0.388 nan 8.360 nan 0.000 0.486 289 G N 1.078 109.916 108.800 0.063 0.000 2.153 289 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.252 289 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.252 289 G C 0.322 175.298 174.900 0.125 0.000 0.994 289 G CA 0.510 45.661 45.100 0.084 0.000 0.698 289 G HN 0.170 nan 8.290 nan 0.000 0.521 290 V N 2.847 122.844 119.914 0.138 0.000 2.370 290 V HA 0.457 4.573 4.120 -0.007 0.000 0.279 290 V C -1.279 174.942 176.094 0.211 0.000 1.029 290 V CA -1.635 60.765 62.300 0.167 0.000 0.870 290 V CB 1.710 33.641 31.823 0.180 0.000 0.984 290 V HN 0.221 nan 8.190 nan 0.000 0.451 291 P HA 0.023 nan 4.420 nan 0.000 0.268 291 P C -1.353 176.121 177.300 0.291 0.000 1.204 291 P CA 0.092 63.344 63.100 0.254 0.000 0.768 291 P CB 0.518 32.331 31.700 0.188 0.000 0.842 292 Y N 3.735 124.162 120.300 0.210 0.000 2.364 292 Y HA 0.542 5.088 4.550 -0.007 0.000 0.340 292 Y C -0.459 175.642 175.900 0.335 0.000 0.975 292 Y CA -0.876 57.380 58.100 0.259 0.000 1.089 292 Y CB 1.113 39.753 38.460 0.300 0.000 1.192 292 Y HN 0.199 nan 8.280 nan 0.000 0.454 293 I N 5.841 126.265 120.570 -0.244 0.000 2.389 293 I HA 0.225 4.391 4.170 -0.007 0.000 0.288 293 I C -0.818 175.140 176.117 -0.264 0.000 0.999 293 I CA -0.915 60.337 61.300 -0.079 0.000 1.129 293 I CB 1.522 39.501 38.000 -0.035 0.000 1.288 293 I HN 0.590 nan 8.210 nan 0.000 0.444 294 N N 4.903 123.611 118.700 0.014 0.000 2.439 294 N HA 0.226 4.962 4.740 -0.007 0.000 0.243 294 N C 0.678 176.217 175.510 0.049 0.000 1.088 294 N CA -0.226 52.787 53.050 -0.061 0.000 0.940 294 N CB 1.245 39.669 38.487 -0.105 0.000 1.180 294 N HN 0.749 nan 8.380 nan 0.000 0.505 295 G N 1.730 110.584 108.800 0.090 0.000 3.440 295 G HA2 0.159 4.115 3.960 -0.007 0.000 0.263 295 G HA3 0.159 4.115 3.960 -0.007 0.000 0.263 295 G C -0.343 174.642 174.900 0.142 0.000 1.236 295 G CA -0.120 45.048 45.100 0.114 0.000 0.927 295 G HN 0.616 nan 8.290 nan 0.000 0.530 296 S N -0.658 115.108 115.700 0.109 0.000 2.588 296 S HA 0.659 5.125 4.470 -0.007 0.000 0.275 296 S C -3.205 171.393 174.600 -0.003 0.000 1.130 296 S CA -1.600 56.653 58.200 0.089 0.000 0.855 296 S CB 2.843 66.148 63.200 0.175 0.000 1.116 296 S HN -0.070 nan 8.310 nan 0.000 0.472 297 P HA 0.224 nan 4.420 nan 0.000 0.249 297 P C -1.184 175.972 177.300 -0.239 0.000 1.737 297 P CA 0.146 63.253 63.100 0.011 0.000 1.128 297 P CB -0.594 31.188 31.700 0.137 0.000 1.942 298 Q N 1.865 121.447 119.800 -0.364 0.000 2.289 298 Q HA 0.192 4.528 4.340 -0.007 0.000 0.270 298 Q C 0.571 176.289 176.000 -0.470 0.000 1.038 298 Q CA -0.796 54.630 55.803 -0.629 0.000 0.812 298 Q CB 1.792 30.222 28.738 -0.514 0.000 1.300 298 Q HN 0.265 nan 8.270 nan 0.000 0.427 299 N N 1.485 119.887 118.700 -0.497 0.000 2.683 299 N HA -0.051 4.685 4.740 -0.007 0.000 0.256 299 N C 0.125 175.533 175.510 -0.170 0.000 1.270 299 N CA 0.220 53.174 53.050 -0.160 0.000 0.954 299 N CB 0.198 38.695 38.487 0.018 0.000 1.289 299 N HN 0.459 nan 8.380 nan 0.000 0.508 300 T N 0.470 114.829 114.554 -0.325 0.000 2.635 300 T HA -0.139 4.207 4.350 -0.007 0.000 0.267 300 T C 0.471 174.974 174.700 -0.328 0.000 1.040 300 T CA 1.133 62.969 62.100 -0.439 0.000 1.156 300 T CB -0.419 68.016 68.868 -0.721 0.000 0.863 300 T HN 0.412 nan 8.240 nan 0.000 0.430 301 F N 3.547 123.472 119.950 -0.042 0.000 2.685 301 F HA 0.253 4.776 4.527 -0.007 0.000 0.349 301 F C 0.895 176.696 175.800 0.001 0.000 1.294 301 F CA -1.150 56.845 58.000 -0.009 0.000 1.201 301 F CB -0.689 38.328 39.000 0.028 0.000 1.615 301 F HN -0.014 nan 8.300 nan 0.000 0.674 302 V N 0.834 120.820 119.914 0.120 0.000 3.264 302 V HA 0.230 4.346 4.120 -0.007 0.000 0.304 302 V C -1.240 174.913 176.094 0.100 0.000 1.086 302 V CA -1.553 60.800 62.300 0.089 0.000 1.090 302 V CB 0.665 32.513 31.823 0.041 0.000 1.112 302 V HN 0.195 nan 8.190 nan 0.000 0.472 303 P HA -0.174 nan 4.420 nan 0.000 0.216 303 P C 1.646 178.985 177.300 0.064 0.000 1.157 303 P CA 2.471 65.615 63.100 0.074 0.000 0.880 303 P CB -0.305 31.430 31.700 0.059 0.000 0.791 304 G N 0.718 109.547 108.800 0.050 0.000 2.514 304 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.217 304 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.217 304 G C 1.809 176.743 174.900 0.056 0.000 1.198 304 G CA 0.902 46.028 45.100 0.043 0.000 0.780 304 G HN 0.234 nan 8.290 nan 0.000 0.565 305 L N 0.090 121.352 121.223 0.065 0.000 2.012 305 L HA -0.143 4.193 4.340 -0.007 0.000 0.210 305 L C 3.111 180.038 176.870 0.095 0.000 1.073 305 L CA 0.877 55.767 54.840 0.084 0.000 0.748 305 L CB -0.590 41.538 42.059 0.114 0.000 0.891 305 L HN 0.134 nan 8.230 nan 0.000 0.431 306 V N -0.329 119.646 119.914 0.101 0.000 2.231 306 V HA -0.418 3.698 4.120 -0.007 0.000 0.248 306 V C 2.462 178.567 176.094 0.018 0.000 1.054 306 V CA 2.324 64.648 62.300 0.040 0.000 1.015 306 V CB -0.726 31.129 31.823 0.053 0.000 0.638 306 V HN 0.560 nan 8.190 nan 0.000 0.444 307 Q N -0.681 119.147 119.800 0.047 0.000 2.077 307 Q HA -0.283 4.053 4.340 -0.007 0.000 0.206 307 Q C 2.250 178.290 176.000 0.067 0.000 0.989 307 Q CA 2.342 58.176 55.803 0.052 0.000 0.853 307 Q CB -0.282 28.488 28.738 0.053 0.000 0.907 307 Q HN 0.565 nan 8.270 nan 0.000 0.418 308 L N 0.555 121.822 121.223 0.072 0.000 2.042 308 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 308 L C 2.188 179.088 176.870 0.050 0.000 1.076 308 L CA 2.360 57.252 54.840 0.087 0.000 0.749 308 L CB -0.889 41.210 42.059 0.066 0.000 0.893 308 L HN 0.264 nan 8.230 nan 0.000 0.432 309 A N -0.943 121.884 122.820 0.013 0.000 1.933 309 A HA -0.209 4.107 4.320 -0.007 0.000 0.218 309 A C 2.136 179.672 177.584 -0.079 0.000 1.175 309 A CA 1.740 53.753 52.037 -0.040 0.000 0.628 309 A CB -0.579 18.373 19.000 -0.081 0.000 0.814 309 A HN 0.646 nan 8.150 nan 0.000 0.444 310 E N -1.348 118.817 120.200 -0.057 0.000 2.047 310 E HA -0.202 4.144 4.350 -0.007 0.000 0.191 310 E C 1.965 178.592 176.600 0.045 0.000 0.987 310 E CA 1.149 57.521 56.400 -0.048 0.000 0.799 310 E CB -0.396 29.305 29.700 0.001 0.000 0.752 310 E HN 0.906 nan 8.360 nan 0.000 0.449 311 H N 0.798 119.850 119.070 -0.031 0.000 2.267 311 H HA -0.107 4.445 4.556 -0.007 0.000 0.297 311 H C 1.800 177.117 175.328 -0.018 0.000 1.080 311 H CA 1.080 57.119 56.048 -0.014 0.000 1.278 311 H CB 0.368 30.131 29.762 0.001 0.000 1.365 311 H HN 0.007 nan 8.280 nan 0.000 0.489 312 E N 0.117 120.266 120.200 -0.085 0.000 2.338 312 E HA -0.032 4.314 4.350 -0.007 0.000 0.197 312 E C 1.399 177.955 176.600 -0.073 0.000 1.007 312 E CA 0.812 57.118 56.400 -0.157 0.000 0.849 312 E CB -0.166 29.459 29.700 -0.126 0.000 0.774 312 E HN 0.783 nan 8.360 nan 0.000 0.506 313 G N 1.706 110.464 108.800 -0.071 0.000 2.198 313 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.257 313 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.257 313 G C 0.155 174.967 174.900 -0.146 0.000 1.042 313 G CA 0.730 45.757 45.100 -0.121 0.000 0.791 313 G HN 0.205 nan 8.290 nan 0.000 0.502 314 T N 0.693 115.187 114.554 -0.099 0.000 2.795 314 T HA 0.590 4.936 4.350 -0.007 0.000 0.282 314 T C 0.326 175.003 174.700 -0.038 0.000 0.980 314 T CA -0.349 61.761 62.100 0.018 0.000 1.012 314 T CB 0.896 69.808 68.868 0.072 0.000 0.936 314 T HN 0.202 nan 8.240 nan 0.000 0.457 315 F N 3.221 123.183 119.950 0.020 0.000 2.459 315 F HA 0.492 5.015 4.527 -0.006 0.000 0.346 315 F C 0.604 176.400 175.800 -0.005 0.000 1.128 315 F CA -0.871 57.128 58.000 -0.002 0.000 1.268 315 F CB 0.169 39.195 39.000 0.043 0.000 1.161 315 F HN 0.413 nan 8.300 nan 0.000 0.583 316 I N -0.055 120.548 120.570 0.054 0.000 2.841 316 I HA 0.954 5.120 4.170 -0.007 0.000 0.298 316 I C -0.910 175.038 176.117 -0.281 0.000 1.304 316 I CA -1.055 60.176 61.300 -0.114 0.000 1.019 316 I CB 1.807 39.584 38.000 -0.373 0.000 1.282 316 I HN 0.744 nan 8.210 nan 0.000 0.432 317 A N 2.104 124.757 122.820 -0.280 0.000 2.490 317 A HA 0.976 5.292 4.320 -0.007 0.000 0.292 317 A C -0.111 177.550 177.584 0.128 0.000 1.047 317 A CA 0.092 52.042 52.037 -0.145 0.000 0.632 317 A CB 0.252 19.254 19.000 0.003 0.000 1.323 317 A HN 2.727 nan 8.150 nan 0.000 0.448 318 G N -0.736 108.160 108.800 0.161 0.000 2.253 318 G HA2 0.475 4.431 3.960 -0.007 0.000 0.190 318 G HA3 0.475 4.431 3.960 -0.007 0.000 0.190 318 G C -0.588 174.444 174.900 0.219 0.000 1.274 318 G CA 0.943 46.176 45.100 0.221 0.000 1.275 318 G HN 2.233 nan 8.290 nan 0.000 0.518 319 D N 0.262 120.786 120.400 0.207 0.000 3.826 319 D HA 0.348 4.984 4.640 -0.007 0.000 0.233 319 D C -0.599 175.766 176.300 0.107 0.000 1.047 319 D CA 1.929 56.014 54.000 0.142 0.000 1.052 319 D CB -0.646 40.256 40.800 0.170 0.000 0.840 319 D HN 1.243 nan 8.370 nan 0.000 0.389 320 D N 0.199 120.650 120.400 0.085 0.000 8.956 320 D HA -0.180 4.456 4.640 -0.007 0.000 0.275 320 D C -0.862 175.497 176.300 0.098 0.000 2.495 320 D CA 0.060 54.114 54.000 0.089 0.000 2.321 320 D CB 0.013 40.867 40.800 0.090 0.000 0.956 320 D HN 0.358 nan 8.370 nan 0.000 0.669 321 L N 3.130 124.411 121.223 0.098 0.000 2.416 321 L HA 0.289 4.625 4.340 -0.007 0.000 0.272 321 L C 0.577 177.498 176.870 0.086 0.000 1.161 321 L CA 0.246 55.148 54.840 0.104 0.000 0.845 321 L CB 0.575 42.692 42.059 0.095 0.000 1.119 321 L HN 0.392 nan 8.230 nan 0.000 0.464 322 K N 3.336 123.787 120.400 0.084 0.000 2.339 322 K HA 0.206 4.522 4.320 -0.007 0.000 0.286 322 K C -0.193 176.422 176.600 0.026 0.000 1.050 322 K CA -0.178 56.126 56.287 0.029 0.000 0.956 322 K CB 0.701 33.177 32.500 -0.040 0.000 0.990 322 K HN 0.761 nan 8.250 nan 0.000 0.475 323 S N 2.472 118.181 115.700 0.015 0.000 2.610 323 S HA 0.252 4.718 4.470 -0.007 0.000 0.273 323 S C 1.359 175.957 174.600 -0.002 0.000 1.274 323 S CA -0.245 57.966 58.200 0.018 0.000 1.023 323 S CB 1.235 64.448 63.200 0.022 0.000 0.962 323 S HN 0.774 nan 8.310 nan 0.000 0.523 324 G N 1.940 110.745 108.800 0.008 0.000 2.448 324 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.219 324 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.219 324 G C 1.265 176.165 174.900 0.000 0.000 1.127 324 G CA 1.185 46.285 45.100 0.001 0.000 0.766 324 G HN 0.751 nan 8.290 nan 0.000 0.552 325 Q N 0.655 120.459 119.800 0.006 0.000 2.020 325 Q HA -0.052 4.284 4.340 -0.007 0.000 0.198 325 Q C 2.412 178.425 176.000 0.022 0.000 0.974 325 Q CA 2.392 58.204 55.803 0.015 0.000 0.829 325 Q CB -0.959 27.786 28.738 0.011 0.000 0.894 325 Q HN 0.281 nan 8.270 nan 0.000 0.433 326 T N 1.064 115.624 114.554 0.010 0.000 2.746 326 T HA -0.117 4.229 4.350 -0.007 0.000 0.267 326 T C 1.543 176.239 174.700 -0.006 0.000 1.039 326 T CA 1.649 63.753 62.100 0.007 0.000 1.142 326 T CB -0.171 68.696 68.868 -0.002 0.000 0.866 326 T HN 0.371 nan 8.240 nan 0.000 0.444 327 K N 0.793 121.170 120.400 -0.039 0.000 2.063 327 K HA 0.020 4.336 4.320 -0.007 0.000 0.208 327 K C 2.278 178.863 176.600 -0.025 0.000 1.048 327 K CA 0.976 57.218 56.287 -0.076 0.000 0.928 327 K CB -0.396 32.026 32.500 -0.129 0.000 0.713 327 K HN 0.239 nan 8.250 nan 0.000 0.442 328 L N 1.429 122.656 121.223 0.007 0.000 2.017 328 L HA -0.211 4.124 4.340 -0.007 0.000 0.208 328 L C 2.308 179.230 176.870 0.087 0.000 1.073 328 L CA 1.453 56.314 54.840 0.035 0.000 0.745 328 L CB -0.126 41.961 42.059 0.046 0.000 0.894 328 L HN 0.160 nan 8.230 nan 0.000 0.432 329 K N -1.046 119.433 120.400 0.131 0.000 2.103 329 K HA -0.210 4.106 4.320 -0.007 0.000 0.207 329 K C 2.296 179.005 176.600 0.182 0.000 1.048 329 K CA 1.655 58.087 56.287 0.243 0.000 0.930 329 K CB -0.224 32.379 32.500 0.172 0.000 0.716 329 K HN 0.218 nan 8.250 nan 0.000 0.444 330 S N 0.515 116.268 115.700 0.088 0.000 2.368 330 S HA -0.104 4.361 4.470 -0.007 0.000 0.225 330 S C 2.000 176.637 174.600 0.061 0.000 1.030 330 S CA 1.023 59.258 58.200 0.058 0.000 0.999 330 S CB -0.110 63.095 63.200 0.008 0.000 0.844 330 S HN 0.070 nan 8.310 nan 0.000 0.459 331 V N 2.188 122.130 119.914 0.046 0.000 2.237 331 V HA -0.160 3.956 4.120 -0.007 0.000 0.245 331 V C 2.464 178.609 176.094 0.085 0.000 1.046 331 V CA 2.021 64.348 62.300 0.045 0.000 1.007 331 V CB -0.782 31.045 31.823 0.006 0.000 0.638 331 V HN 0.464 nan 8.190 nan 0.000 0.445 332 L N -0.090 121.162 121.223 0.047 0.000 2.012 332 L HA -0.235 4.100 4.340 -0.007 0.000 0.210 332 L C 2.778 179.679 176.870 0.051 0.000 1.073 332 L CA 1.776 56.634 54.840 0.030 0.000 0.748 332 L CB -0.879 40.989 42.059 -0.319 0.000 0.891 332 L HN 0.402 nan 8.230 nan 0.000 0.431 333 A N -0.435 122.430 122.820 0.075 0.000 1.859 333 A HA -0.349 3.967 4.320 -0.007 0.000 0.217 333 A C 2.184 179.815 177.584 0.077 0.000 1.198 333 A CA 2.327 54.439 52.037 0.126 0.000 0.629 333 A CB -0.733 18.369 19.000 0.170 0.000 0.830 333 A HN 0.431 nan 8.150 nan 0.000 0.446 334 Q N -1.247 118.605 119.800 0.086 0.000 2.084 334 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 334 Q C 1.718 177.774 176.000 0.094 0.000 0.978 334 Q CA 2.049 57.898 55.803 0.076 0.000 0.844 334 Q CB -0.620 28.164 28.738 0.076 0.000 0.898 334 Q HN 0.656 nan 8.270 nan 0.000 0.426 335 F N 0.268 120.209 119.950 -0.014 0.000 2.069 335 F HA -0.211 4.312 4.527 -0.007 0.000 0.298 335 F C 1.544 177.333 175.800 -0.019 0.000 1.113 335 F CA 1.710 59.696 58.000 -0.023 0.000 1.214 335 F CB -0.733 38.239 39.000 -0.048 0.000 0.978 335 F HN 0.140 nan 8.300 nan 0.000 0.474 336 L N -0.111 120.783 121.223 -0.548 0.000 1.989 336 L HA -0.256 4.080 4.340 -0.007 0.000 0.211 336 L C 2.451 179.137 176.870 -0.307 0.000 1.071 336 L CA 1.540 56.021 54.840 -0.599 0.000 0.749 336 L CB -1.177 40.712 42.059 -0.283 0.000 0.890 336 L HN 0.080 nan 8.230 nan 0.000 0.431 337 V N -0.434 119.409 119.914 -0.119 0.000 2.490 337 V HA -0.266 3.850 4.120 -0.007 0.000 0.250 337 V C 1.812 177.878 176.094 -0.046 0.000 1.061 337 V CA 1.762 64.046 62.300 -0.025 0.000 1.064 337 V CB -0.588 31.273 31.823 0.064 0.000 0.670 337 V HN 0.400 nan 8.190 nan 0.000 0.461 338 D N 0.259 120.623 120.400 -0.060 0.000 2.348 338 D HA 0.020 4.656 4.640 -0.007 0.000 0.216 338 D C 1.751 178.017 176.300 -0.057 0.000 0.970 338 D CA 1.139 55.124 54.000 -0.025 0.000 0.889 338 D CB 0.004 40.826 40.800 0.036 0.000 0.912 338 D HN 0.476 nan 8.370 nan 0.000 0.524 339 A N -0.972 121.757 122.820 -0.151 0.000 2.387 339 A HA 0.534 4.850 4.320 -0.007 0.000 0.234 339 A C 1.688 179.200 177.584 -0.121 0.000 1.253 339 A CA 0.615 52.563 52.037 -0.149 0.000 0.894 339 A CB 0.034 18.864 19.000 -0.283 0.000 0.963 339 A HN 0.162 nan 8.150 nan 0.000 0.508 340 G N -0.512 108.227 108.800 -0.102 0.000 2.176 340 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.253 340 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.253 340 G C 0.129 174.964 174.900 -0.108 0.000 0.979 340 G CA 0.288 45.336 45.100 -0.086 0.000 0.641 340 G HN 0.473 nan 8.290 nan 0.000 0.530 341 I N 0.655 121.143 120.570 -0.135 0.000 2.428 341 I HA 0.322 4.488 4.170 -0.007 0.000 0.289 341 I C 0.670 176.729 176.117 -0.097 0.000 1.019 341 I CA -0.379 60.840 61.300 -0.135 0.000 1.351 341 I CB 1.531 39.425 38.000 -0.177 0.000 1.412 341 I HN 0.031 nan 8.210 nan 0.000 0.513 342 K N 8.759 129.097 120.400 -0.103 0.000 2.354 342 K HA 0.367 4.683 4.320 -0.007 0.000 0.257 342 K C -2.458 174.159 176.600 0.029 0.000 1.062 342 K CA -1.741 54.493 56.287 -0.089 0.000 0.971 342 K CB 0.929 33.260 32.500 -0.281 0.000 1.305 342 K HN 0.243 nan 8.250 nan 0.000 0.449 343 P HA -0.003 nan 4.420 nan 0.000 0.271 343 P C 0.231 177.677 177.300 0.244 0.000 1.226 343 P CA -0.194 63.017 63.100 0.185 0.000 0.765 343 P CB 1.586 33.420 31.700 0.224 0.000 0.835 344 V N 1.824 121.867 119.914 0.214 0.000 3.379 344 V HA 0.089 4.205 4.120 -0.007 0.000 0.249 344 V C 1.195 177.422 176.094 0.220 0.000 1.184 344 V CA 0.926 63.367 62.300 0.234 0.000 1.106 344 V CB 0.267 32.226 31.823 0.227 0.000 0.826 344 V HN 0.635 nan 8.190 nan 0.000 0.465 345 S N 0.146 115.988 115.700 0.238 0.000 2.571 345 S HA 0.742 5.208 4.470 -0.007 0.000 0.284 345 S C -1.155 173.517 174.600 0.121 0.000 1.128 345 S CA -0.447 57.858 58.200 0.175 0.000 0.970 345 S CB 1.326 64.630 63.200 0.173 0.000 1.039 345 S HN 0.232 nan 8.310 nan 0.000 0.485 346 I N 3.880 124.469 120.570 0.030 0.000 2.517 346 I HA 0.466 4.632 4.170 -0.007 0.000 0.280 346 I C -0.110 175.919 176.117 -0.147 0.000 1.061 346 I CA -0.643 60.579 61.300 -0.130 0.000 1.091 346 I CB 1.446 39.350 38.000 -0.159 0.000 1.205 346 I HN 0.699 nan 8.210 nan 0.000 0.459 347 A N 4.002 126.734 122.820 -0.148 0.000 2.305 347 A HA 0.790 5.106 4.320 -0.007 0.000 0.322 347 A C -0.292 177.135 177.584 -0.262 0.000 1.187 347 A CA -0.439 51.486 52.037 -0.186 0.000 0.825 347 A CB 1.449 20.467 19.000 0.030 0.000 1.164 347 A HN 0.541 nan 8.150 nan 0.000 0.498 348 S N 1.404 116.812 115.700 -0.487 0.000 2.647 348 S HA 0.691 5.156 4.470 -0.007 0.000 0.300 348 S C -1.782 172.510 174.600 -0.513 0.000 1.129 348 S CA -0.356 57.648 58.200 -0.327 0.000 1.029 348 S CB 0.283 63.371 63.200 -0.186 0.000 1.007 348 S HN 0.483 nan 8.310 nan 0.000 0.484 349 Y N 3.170 123.486 120.300 0.027 0.000 2.338 349 Y HA 0.507 5.053 4.550 -0.007 0.000 0.333 349 Y C 0.284 176.235 175.900 0.083 0.000 0.968 349 Y CA -0.848 57.285 58.100 0.055 0.000 1.123 349 Y CB 1.500 39.998 38.460 0.063 0.000 1.165 349 Y HN 0.627 nan 8.280 nan 0.000 0.452 350 N N 2.933 121.753 118.700 0.200 0.000 2.240 350 N HA 0.510 5.246 4.740 -0.007 0.000 0.302 350 N C -1.759 173.873 175.510 0.205 0.000 1.106 350 N CA -1.067 52.067 53.050 0.140 0.000 0.778 350 N CB 2.177 40.698 38.487 0.056 0.000 1.431 350 N HN 0.693 nan 8.380 nan 0.000 0.479 351 H N 0.039 119.142 119.070 0.055 0.000 3.086 351 H HA 0.530 5.083 4.556 -0.007 0.000 0.353 351 H C -1.891 173.453 175.328 0.026 0.000 1.134 351 H CA -0.853 55.223 56.048 0.047 0.000 1.248 351 H CB 0.819 30.602 29.762 0.034 0.000 1.878 351 H HN 0.437 nan 8.280 nan 0.000 0.527 352 L N 0.309 121.574 121.223 0.071 0.000 2.357 352 L HA 0.842 5.178 4.340 -0.007 0.000 0.244 352 L C 0.687 177.580 176.870 0.038 0.000 1.115 352 L CA -0.544 54.306 54.840 0.016 0.000 0.919 352 L CB 1.000 43.077 42.059 0.031 0.000 1.532 352 L HN 0.839 nan 8.230 nan 0.000 0.416 353 G N -0.594 108.227 108.800 0.034 0.000 4.238 353 G HA2 0.239 4.195 3.960 -0.007 0.000 0.292 353 G HA3 0.239 4.195 3.960 -0.007 0.000 0.292 353 G C -0.168 174.874 174.900 0.236 0.000 1.036 353 G CA -0.304 44.813 45.100 0.028 0.000 0.812 353 G HN 0.455 nan 8.290 nan 0.000 0.489 354 N N 0.419 119.255 118.700 0.227 0.000 2.317 354 N HA -0.005 4.731 4.740 -0.007 0.000 0.245 354 N C 1.209 176.849 175.510 0.217 0.000 1.294 354 N CA -0.238 52.914 53.050 0.170 0.000 0.924 354 N CB 0.612 39.161 38.487 0.105 0.000 1.186 354 N HN 0.119 nan 8.380 nan 0.000 0.495 355 N N 0.576 119.334 118.700 0.097 0.000 2.223 355 N HA -0.180 4.556 4.740 -0.007 0.000 0.185 355 N C 0.892 176.437 175.510 0.058 0.000 1.016 355 N CA 1.185 54.250 53.050 0.026 0.000 0.863 355 N CB -0.079 38.376 38.487 -0.053 0.000 0.983 355 N HN 0.499 nan 8.380 nan 0.000 0.429 356 D N -1.080 119.367 120.400 0.078 0.000 2.310 356 D HA -0.008 4.628 4.640 -0.007 0.000 0.212 356 D C 1.846 178.211 176.300 0.108 0.000 0.965 356 D CA 1.047 55.097 54.000 0.084 0.000 0.879 356 D CB -0.544 40.303 40.800 0.078 0.000 0.921 356 D HN 0.414 nan 8.370 nan 0.000 0.510 357 G N -0.893 108.002 108.800 0.157 0.000 2.462 357 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.220 357 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.220 357 G C 1.193 175.989 174.900 -0.173 0.000 1.121 357 G CA 0.673 45.856 45.100 0.139 0.000 0.758 357 G HN 0.302 nan 8.290 nan 0.000 0.559 358 Y N 0.153 120.255 120.300 -0.329 0.000 2.184 358 Y HA 0.009 4.555 4.550 -0.007 0.000 0.290 358 Y C 2.573 178.397 175.900 -0.127 0.000 1.129 358 Y CA 1.133 59.055 58.100 -0.298 0.000 1.144 358 Y CB -0.461 37.869 38.460 -0.216 0.000 0.995 358 Y HN 0.254 nan 8.280 nan 0.000 0.513 359 N N -0.006 118.757 118.700 0.106 0.000 2.520 359 N HA -0.092 4.644 4.740 -0.007 0.000 0.185 359 N C 0.464 176.012 175.510 0.063 0.000 1.068 359 N CA 0.264 53.367 53.050 0.088 0.000 0.911 359 N CB -0.147 38.401 38.487 0.100 0.000 0.961 359 N HN 0.268 nan 8.380 nan 0.000 0.446 360 L N -0.136 121.111 121.223 0.041 0.000 2.984 360 L HA 0.249 4.585 4.340 -0.007 0.000 0.246 360 L C -0.136 176.739 176.870 0.008 0.000 1.268 360 L CA -0.232 54.634 54.840 0.044 0.000 1.054 360 L CB 0.675 42.779 42.059 0.074 0.000 1.393 360 L HN -0.056 nan 8.230 nan 0.000 0.532 361 S N 0.643 116.319 115.700 -0.040 0.000 2.317 361 S HA 0.703 5.169 4.470 -0.007 0.000 0.208 361 S C -0.871 173.669 174.600 -0.101 0.000 0.849 361 S CA -0.015 58.137 58.200 -0.081 0.000 1.042 361 S CB 0.539 63.645 63.200 -0.155 0.000 1.316 361 S HN 0.312 nan 8.310 nan 0.000 0.386 362 A N 3.936 126.729 122.820 -0.045 0.000 2.586 362 A HA 0.824 5.140 4.320 -0.007 0.000 0.291 362 A C -2.958 174.620 177.584 -0.011 0.000 1.062 362 A CA -0.944 51.074 52.037 -0.032 0.000 0.666 362 A CB 0.715 19.711 19.000 -0.007 0.000 1.281 362 A HN 0.463 nan 8.150 nan 0.000 0.421 363 P HA 0.215 nan 4.420 nan 0.000 0.226 363 P C 0.113 177.415 177.300 0.004 0.000 1.783 363 P CA 0.024 63.123 63.100 -0.003 0.000 0.980 363 P CB -0.635 31.063 31.700 -0.003 0.000 1.967 376 V N 2.432 122.311 119.914 -0.058 0.000 2.515 376 V HA -0.135 3.981 4.120 -0.007 0.000 0.250 376 V C 1.953 178.003 176.094 -0.074 0.000 1.058 376 V CA 1.775 64.046 62.300 -0.048 0.000 1.064 376 V CB -0.775 31.035 31.823 -0.022 0.000 0.675 376 V HN 0.854 nan 8.190 nan 0.000 0.461 377 I N 0.122 120.623 120.570 -0.114 0.000 2.286 377 I HA -0.218 3.948 4.170 -0.007 0.000 0.248 377 I C 2.313 178.307 176.117 -0.205 0.000 1.115 377 I CA 1.544 62.748 61.300 -0.161 0.000 1.392 377 I CB -0.534 37.319 38.000 -0.245 0.000 1.065 377 I HN 0.332 nan 8.210 nan 0.000 0.418 378 D N 1.021 121.298 120.400 -0.205 0.000 2.117 378 D HA -0.180 4.456 4.640 -0.007 0.000 0.197 378 D C 1.693 177.910 176.300 -0.137 0.000 0.987 378 D CA 1.335 55.225 54.000 -0.184 0.000 0.829 378 D CB -0.321 40.388 40.800 -0.152 0.000 0.961 378 D HN 0.350 nan 8.370 nan 0.000 0.460 379 D N 0.659 121.000 120.400 -0.099 0.000 2.144 379 D HA -0.091 4.545 4.640 -0.007 0.000 0.199 379 D C 2.327 178.595 176.300 -0.053 0.000 0.984 379 D CA 0.414 54.381 54.000 -0.056 0.000 0.834 379 D CB -0.125 40.657 40.800 -0.029 0.000 0.955 379 D HN 0.330 nan 8.370 nan 0.000 0.465 380 I N 0.706 121.230 120.570 -0.078 0.000 2.252 380 I HA -0.195 3.971 4.170 -0.007 0.000 0.245 380 I C 2.443 178.488 176.117 -0.120 0.000 1.102 380 I CA 0.654 61.913 61.300 -0.067 0.000 1.385 380 I CB -0.186 37.778 38.000 -0.060 0.000 1.064 380 I HN -0.067 nan 8.210 nan 0.000 0.414 381 I N 1.200 121.606 120.570 -0.273 0.000 2.226 381 I HA -0.269 3.897 4.170 -0.007 0.000 0.245 381 I C 2.709 178.737 176.117 -0.148 0.000 1.100 381 I CA 1.444 62.459 61.300 -0.475 0.000 1.374 381 I CB -0.495 37.161 38.000 -0.573 0.000 1.057 381 I HN 0.174 nan 8.210 nan 0.000 0.413 382 A N 0.420 123.189 122.820 -0.085 0.000 2.119 382 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 382 A C 2.258 179.862 177.584 0.034 0.000 1.153 382 A CA 1.472 53.506 52.037 -0.006 0.000 0.692 382 A CB -0.533 18.465 19.000 -0.003 0.000 0.799 382 A HN 0.525 nan 8.150 nan 0.000 0.458 383 S N -0.845 114.871 115.700 0.027 0.000 2.593 383 S HA 0.109 4.575 4.470 -0.007 0.000 0.217 383 S C 0.354 174.995 174.600 0.069 0.000 0.966 383 S CA -0.001 58.226 58.200 0.046 0.000 0.914 383 S CB -0.167 63.052 63.200 0.032 0.000 0.776 383 S HN 0.417 nan 8.310 nan 0.000 0.523 384 N N 1.793 120.558 118.700 0.109 0.000 2.653 384 N HA 0.077 4.812 4.740 -0.007 0.000 0.261 384 N C -0.892 174.724 175.510 0.177 0.000 1.216 384 N CA -0.133 53.001 53.050 0.141 0.000 0.784 384 N CB 1.379 39.975 38.487 0.182 0.000 1.327 384 N HN 0.342 nan 8.380 nan 0.000 0.539 385 D N 2.340 122.814 120.400 0.124 0.000 2.336 385 D HA 0.015 4.651 4.640 -0.007 0.000 0.229 385 D C 1.478 177.823 176.300 0.075 0.000 1.061 385 D CA -0.003 54.066 54.000 0.115 0.000 0.875 385 D CB 0.770 41.633 40.800 0.105 0.000 0.904 385 D HN 0.513 nan 8.370 nan 0.000 0.525 386 I N -0.076 120.525 120.570 0.052 0.000 2.494 386 I HA -0.089 4.077 4.170 -0.007 0.000 0.250 386 I C 2.315 178.399 176.117 -0.055 0.000 1.112 386 I CA 0.441 61.744 61.300 0.005 0.000 1.438 386 I CB 0.106 38.104 38.000 -0.003 0.000 1.111 386 I HN -0.067 nan 8.210 nan 0.000 0.431 387 L N -0.809 120.353 121.223 -0.103 0.000 2.298 387 L HA 0.033 4.369 4.340 -0.007 0.000 0.209 387 L C -0.036 176.523 176.870 -0.518 0.000 1.084 387 L CA 0.470 55.102 54.840 -0.346 0.000 0.816 387 L CB -0.017 41.751 42.059 -0.486 0.000 0.967 387 L HN 0.115 nan 8.230 nan 0.000 0.460 388 Y N 1.631 121.937 120.300 0.010 0.000 2.388 388 Y HA 0.394 4.940 4.550 -0.007 0.000 0.328 388 Y C -0.009 175.902 175.900 0.018 0.000 0.963 388 Y CA -0.965 57.144 58.100 0.015 0.000 1.240 388 Y CB 0.658 39.126 38.460 0.014 0.000 1.118 388 Y HN 0.113 nan 8.280 nan 0.000 0.484 389 N N 0.184 118.955 118.700 0.118 0.000 2.927 389 N HA 0.139 4.875 4.740 -0.007 0.000 0.248 389 N C -0.892 174.655 175.510 0.062 0.000 1.443 389 N CA -0.835 52.265 53.050 0.082 0.000 0.870 389 N CB 1.422 39.941 38.487 0.054 0.000 1.444 389 N HN 0.313 nan 8.380 nan 0.000 0.519 390 D N 0.005 120.434 120.400 0.050 0.000 2.403 390 D HA -0.103 4.533 4.640 -0.007 0.000 0.227 390 D C 0.897 177.215 176.300 0.030 0.000 0.995 390 D CA 1.204 55.227 54.000 0.039 0.000 0.928 390 D CB 0.400 41.219 40.800 0.031 0.000 0.887 390 D HN 0.489 nan 8.370 nan 0.000 0.529 391 K N -0.145 120.270 120.400 0.025 0.000 2.313 391 K HA 0.147 4.463 4.320 -0.007 0.000 0.197 391 K C 1.806 178.412 176.600 0.009 0.000 1.061 391 K CA 0.057 56.352 56.287 0.015 0.000 0.980 391 K CB 0.591 33.096 32.500 0.010 0.000 0.888 391 K HN 0.040 nan 8.250 nan 0.000 0.502 392 L N -0.936 120.290 121.223 0.005 0.000 2.642 392 L HA 0.351 4.687 4.340 -0.007 0.000 0.233 392 L C 0.249 177.121 176.870 0.004 0.000 1.077 392 L CA -0.009 54.824 54.840 -0.011 0.000 0.879 392 L CB 1.378 43.408 42.059 -0.048 0.000 1.151 392 L HN 0.217 nan 8.230 nan 0.000 0.495 393 G N 0.918 109.738 108.800 0.033 0.000 2.462 393 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.424 393 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.424 393 G C -0.542 174.450 174.900 0.153 0.000 1.573 393 G CA -0.571 44.575 45.100 0.077 0.000 0.913 393 G HN -0.049 nan 8.290 nan 0.000 0.672 394 K N 0.151 120.651 120.400 0.166 0.000 2.402 394 K HA 0.210 4.526 4.320 -0.007 0.000 0.204 394 K C 0.505 177.200 176.600 0.158 0.000 1.056 394 K CA -0.169 56.239 56.287 0.203 0.000 1.069 394 K CB 0.036 32.605 32.500 0.114 0.000 0.888 394 K HN 0.300 nan 8.250 nan 0.000 0.546 395 K N 0.763 121.262 120.400 0.165 0.000 2.185 395 K HA 0.418 4.734 4.320 -0.007 0.000 0.240 395 K C -0.769 175.920 176.600 0.149 0.000 0.983 395 K CA -0.844 55.511 56.287 0.113 0.000 0.873 395 K CB 2.267 34.825 32.500 0.097 0.000 1.118 395 K HN -0.207 nan 8.250 nan 0.000 0.441 396 V N 2.097 122.071 119.914 0.100 0.000 2.614 396 V HA 0.043 4.159 4.120 -0.007 0.000 0.281 396 V C -1.306 174.891 176.094 0.171 0.000 1.031 396 V CA -1.108 61.265 62.300 0.121 0.000 0.899 396 V CB 1.651 33.486 31.823 0.020 0.000 1.037 396 V HN 0.606 nan 8.190 nan 0.000 0.456 397 D N 5.390 125.886 120.400 0.160 0.000 2.412 397 D HA 0.238 4.874 4.640 -0.007 0.000 0.257 397 D C 0.197 176.590 176.300 0.155 0.000 1.217 397 D CA 0.770 54.854 54.000 0.140 0.000 0.897 397 D CB 0.206 41.047 40.800 0.069 0.000 1.132 397 D HN 0.740 nan 8.370 nan 0.000 0.493 398 H N 0.050 119.099 119.070 -0.035 0.000 2.747 398 H HA 0.714 5.266 4.556 -0.007 0.000 0.371 398 H C -0.540 174.736 175.328 -0.086 0.000 1.161 398 H CA -1.338 54.669 56.048 -0.068 0.000 1.167 398 H CB 1.042 30.766 29.762 -0.063 0.000 1.732 398 H HN 0.452 nan 8.280 nan 0.000 0.544 399 C N 1.515 120.706 119.300 -0.181 0.000 3.218 399 C HA 0.622 5.078 4.460 -0.007 0.000 0.420 399 C C -1.125 173.718 174.990 -0.245 0.000 0.987 399 C CA -0.934 57.934 59.018 -0.249 0.000 1.196 399 C CB -0.604 26.992 27.740 -0.240 0.000 1.576 399 C HN 0.829 nan 8.230 nan 0.000 0.594 400 I N 3.191 123.649 120.570 -0.188 0.000 2.389 400 I HA 0.627 4.793 4.170 -0.007 0.000 0.288 400 I C -0.403 175.625 176.117 -0.149 0.000 0.999 400 I CA -0.636 60.560 61.300 -0.173 0.000 1.129 400 I CB 1.833 39.785 38.000 -0.079 0.000 1.288 400 I HN 0.584 nan 8.210 nan 0.000 0.444 401 V N 7.494 127.301 119.914 -0.178 0.000 2.495 401 V HA 0.509 4.625 4.120 -0.007 0.000 0.298 401 V C -0.098 176.019 176.094 0.039 0.000 1.031 401 V CA -0.457 61.811 62.300 -0.052 0.000 0.871 401 V CB 2.148 33.973 31.823 0.004 0.000 0.988 401 V HN 0.493 nan 8.190 nan 0.000 0.432 402 I N 5.197 125.805 120.570 0.063 0.000 2.418 402 I HA 0.537 4.703 4.170 -0.007 0.000 0.287 402 I C -0.331 175.860 176.117 0.123 0.000 1.008 402 I CA -0.682 60.678 61.300 0.100 0.000 1.104 402 I CB 1.829 39.878 38.000 0.081 0.000 1.264 402 I HN 0.396 nan 8.210 nan 0.000 0.438 403 K N 4.687 125.188 120.400 0.167 0.000 2.267 403 K HA 0.463 4.779 4.320 -0.007 0.000 0.246 403 K C -1.058 175.674 176.600 0.221 0.000 0.954 403 K CA -0.789 55.595 56.287 0.162 0.000 0.824 403 K CB 2.872 35.435 32.500 0.105 0.000 1.167 403 K HN 0.368 nan 8.250 nan 0.000 0.431 407 P HA 0.090 nan 4.420 nan 0.000 0.249 407 P C -0.057 177.228 177.300 -0.026 0.000 1.686 407 P CA 0.500 63.573 63.100 -0.044 0.000 0.873 407 P CB 0.439 32.119 31.700 -0.034 0.000 1.828 408 V N -1.801 118.095 119.914 -0.031 0.000 3.400 408 V HA 0.245 4.361 4.120 -0.007 0.000 0.281 408 V C 1.396 177.483 176.094 -0.013 0.000 1.617 408 V CA 0.414 62.708 62.300 -0.011 0.000 1.044 408 V CB 0.149 31.972 31.823 -0.001 0.000 0.858 408 V HN 0.509 nan 8.190 nan 0.000 0.425 409 G N 1.629 110.424 108.800 -0.010 0.000 2.564 409 G HA2 -0.425 3.531 3.960 -0.007 0.000 0.273 409 G HA3 -0.425 3.531 3.960 -0.007 0.000 0.273 409 G C 0.532 175.437 174.900 0.008 0.000 1.242 409 G CA 0.813 45.915 45.100 0.003 0.000 0.951 409 G HN 0.392 nan 8.290 nan 0.000 0.564 410 D N 0.646 121.049 120.400 0.004 0.000 2.269 410 D HA 0.110 4.746 4.640 -0.007 0.000 0.208 410 D C 1.723 178.020 176.300 -0.006 0.000 0.963 410 D CA 1.238 55.241 54.000 0.005 0.000 0.864 410 D CB -0.339 40.459 40.800 -0.003 0.000 0.936 410 D HN 0.484 nan 8.370 nan 0.000 0.505 411 S N 0.394 116.085 115.700 -0.015 0.000 2.552 411 S HA 0.011 4.477 4.470 -0.007 0.000 0.289 411 S C 0.210 174.772 174.600 -0.063 0.000 1.304 411 S CA 0.029 58.210 58.200 -0.032 0.000 1.063 411 S CB 0.918 64.102 63.200 -0.027 0.000 0.848 411 S HN 0.194 nan 8.310 nan 0.000 0.499 412 K N 2.411 122.758 120.400 -0.087 0.000 2.397 412 K HA 0.490 4.806 4.320 -0.007 0.000 0.253 412 K C -1.656 174.816 176.600 -0.214 0.000 0.932 412 K CA -0.619 55.581 56.287 -0.144 0.000 0.795 412 K CB 1.168 33.618 32.500 -0.082 0.000 1.159 412 K HN 0.387 nan 8.250 nan 0.000 0.424 413 V N 3.859 123.540 119.914 -0.389 0.000 2.328 413 V HA 0.509 4.625 4.120 -0.007 0.000 0.278 413 V C 0.050 175.978 176.094 -0.277 0.000 1.021 413 V CA -0.550 61.517 62.300 -0.388 0.000 0.838 413 V CB 0.644 32.196 31.823 -0.451 0.000 0.999 413 V HN 0.930 nan 8.190 nan 0.000 0.447 417 E N 1.153 121.345 120.200 -0.013 0.000 2.373 417 E HA 0.316 4.662 4.350 -0.007 0.000 0.251 417 E C -1.832 174.773 176.600 0.008 0.000 0.923 417 E CA -0.396 56.063 56.400 0.098 0.000 0.798 417 E CB 0.642 30.426 29.700 0.141 0.000 1.303 417 E HN 0.220 nan 8.360 nan 0.000 0.412 418 Y N 2.945 123.339 120.300 0.157 0.000 2.335 418 Y HA 0.345 4.891 4.550 -0.007 0.000 0.339 418 Y C -0.725 175.301 175.900 0.209 0.000 0.987 418 Y CA -0.796 57.400 58.100 0.160 0.000 1.140 418 Y CB 0.894 39.429 38.460 0.124 0.000 1.173 418 Y HN 0.462 nan 8.280 nan 0.000 0.486 419 Y N 2.860 123.273 120.300 0.189 0.000 2.587 419 Y HA 0.477 5.023 4.550 -0.007 0.000 0.328 419 Y C -0.145 175.850 175.900 0.158 0.000 0.980 419 Y CA -0.792 57.392 58.100 0.140 0.000 1.272 419 Y CB 0.348 38.853 38.460 0.075 0.000 1.094 419 Y HN 0.588 nan 8.280 nan 0.000 0.503 420 S N 3.197 118.838 115.700 -0.098 0.000 2.681 420 S HA 0.316 4.782 4.470 -0.007 0.000 0.270 420 S C -0.657 173.838 174.600 -0.176 0.000 1.209 420 S CA -0.835 57.316 58.200 -0.082 0.000 0.988 420 S CB 1.052 64.225 63.200 -0.046 0.000 1.006 420 S HN 0.690 nan 8.310 nan 0.000 0.558 421 E N 0.805 120.943 120.200 -0.103 0.000 2.176 421 E HA 0.502 4.848 4.350 -0.007 0.000 0.267 421 E C -1.094 175.393 176.600 -0.189 0.000 0.893 421 E CA -0.337 55.977 56.400 -0.144 0.000 0.761 421 E CB 0.709 30.355 29.700 -0.089 0.000 1.133 421 E HN 0.412 nan 8.360 nan 0.000 0.409 425 G N -0.153 108.572 108.800 -0.125 0.000 2.155 425 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.257 425 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.257 425 G C 0.577 175.327 174.900 -0.250 0.000 0.983 425 G CA 0.194 45.203 45.100 -0.152 0.000 0.676 425 G HN 0.717 nan 8.290 nan 0.000 0.528 426 G N -1.139 107.499 108.800 -0.269 0.000 2.572 426 G HA2 0.553 4.509 3.960 -0.007 0.000 0.261 426 G HA3 0.553 4.509 3.960 -0.007 0.000 0.261 426 G C -0.480 174.124 174.900 -0.495 0.000 1.197 426 G CA -0.261 44.691 45.100 -0.248 0.000 0.870 426 G HN 0.450 nan 8.290 nan 0.000 0.548 427 H N -0.544 118.471 119.070 -0.091 0.000 2.996 427 H HA 0.335 4.887 4.556 -0.007 0.000 0.368 427 H C -1.002 174.219 175.328 -0.178 0.000 1.185 427 H CA -0.755 55.168 56.048 -0.208 0.000 1.160 427 H CB 2.424 32.068 29.762 -0.197 0.000 1.820 427 H HN 0.579 nan 8.280 nan 0.000 0.547 428 N N 1.259 119.885 118.700 -0.123 0.000 2.296 428 N HA 0.275 5.011 4.740 -0.007 0.000 0.294 428 N C -1.176 174.323 175.510 -0.019 0.000 1.033 428 N CA -0.681 52.341 53.050 -0.048 0.000 0.839 428 N CB 1.956 40.418 38.487 -0.042 0.000 1.395 428 N HN 0.551 nan 8.380 nan 0.000 0.479 429 R N 4.452 125.016 120.500 0.108 0.000 2.409 429 R HA 0.541 4.877 4.340 -0.007 0.000 0.313 429 R C -1.207 175.201 176.300 0.180 0.000 0.953 429 R CA -0.521 55.709 56.100 0.216 0.000 0.849 429 R CB 0.525 30.996 30.300 0.286 0.000 1.171 429 R HN 0.593 nan 8.270 nan 0.000 0.458 430 I N 3.162 123.865 120.570 0.220 0.000 2.389 430 I HA 0.278 4.444 4.170 -0.007 0.000 0.288 430 I C -0.504 175.775 176.117 0.269 0.000 0.999 430 I CA -0.739 60.683 61.300 0.203 0.000 1.129 430 I CB 2.258 40.351 38.000 0.155 0.000 1.288 430 I HN 0.555 nan 8.210 nan 0.000 0.444 431 S N 6.852 122.674 115.700 0.204 0.000 2.474 431 S HA 0.565 5.031 4.470 -0.007 0.000 0.321 431 S C -0.217 174.506 174.600 0.204 0.000 1.080 431 S CA -0.575 57.749 58.200 0.206 0.000 1.106 431 S CB 0.934 64.221 63.200 0.146 0.000 0.984 431 S HN 0.276 nan 8.310 nan 0.000 0.464 432 I N 2.914 123.634 120.570 0.250 0.000 2.498 432 I HA 0.384 4.550 4.170 -0.007 0.000 0.301 432 I C -0.017 176.247 176.117 0.245 0.000 0.984 432 I CA -0.527 60.908 61.300 0.226 0.000 1.204 432 I CB 1.136 39.286 38.000 0.249 0.000 1.362 432 I HN 0.720 nan 8.210 nan 0.000 0.471 433 H N 4.452 123.578 119.070 0.093 0.000 3.108 433 H HA 0.347 4.898 4.556 -0.007 0.000 0.301 433 H C -0.899 174.463 175.328 0.057 0.000 1.139 433 H CA -0.255 55.838 56.048 0.075 0.000 1.552 433 H CB 0.611 30.411 29.762 0.063 0.000 1.663 433 H HN 0.500 nan 8.280 nan 0.000 0.517 434 N N 3.761 122.350 118.700 -0.186 0.000 2.456 434 N HA 0.429 5.165 4.740 -0.007 0.000 0.288 434 N C -1.296 174.072 175.510 -0.237 0.000 1.059 434 N CA -0.244 52.723 53.050 -0.138 0.000 0.946 434 N CB 1.618 40.071 38.487 -0.056 0.000 1.150 434 N HN 0.297 nan 8.380 nan 0.000 0.479 435 V N 2.557 122.388 119.914 -0.138 0.000 2.733 435 V HA 0.609 4.725 4.120 -0.007 0.000 0.306 435 V C -0.248 175.818 176.094 -0.046 0.000 1.084 435 V CA -0.694 61.538 62.300 -0.115 0.000 0.905 435 V CB 1.098 32.874 31.823 -0.078 0.000 1.010 435 V HN 1.031 nan 8.190 nan 0.000 0.424 436 C N 2.205 121.479 119.300 -0.043 0.000 3.037 436 C HA 0.501 4.957 4.460 -0.007 0.000 0.335 436 C C -1.205 173.776 174.990 -0.015 0.000 1.333 436 C CA -0.873 58.137 59.018 -0.014 0.000 1.211 436 C CB 1.693 29.433 27.740 0.000 0.000 1.377 436 C HN 0.861 nan 8.230 nan 0.000 0.451 437 E N 0.925 121.124 120.200 -0.001 0.000 2.029 437 E HA 0.112 4.458 4.350 -0.007 0.000 0.276 437 E C 0.299 176.901 176.600 0.003 0.000 1.163 437 E CA 0.271 56.669 56.400 -0.002 0.000 0.909 437 E CB 0.711 30.411 29.700 0.001 0.000 1.046 437 E HN 0.744 nan 8.360 nan 0.000 0.406 438 D N 2.978 123.377 120.400 -0.001 0.000 2.170 438 D HA -0.248 4.388 4.640 -0.007 0.000 0.193 438 D C 1.599 177.910 176.300 0.018 0.000 1.004 438 D CA 1.959 55.963 54.000 0.007 0.000 0.860 438 D CB 0.148 40.953 40.800 0.008 0.000 0.931 438 D HN 0.405 nan 8.370 nan 0.000 0.448 439 S N -1.487 114.221 115.700 0.013 0.000 2.489 439 S HA 0.052 4.518 4.470 -0.007 0.000 0.228 439 S C 1.788 176.400 174.600 0.020 0.000 0.995 439 S CA 0.142 58.350 58.200 0.014 0.000 0.934 439 S CB -0.182 63.018 63.200 0.001 0.000 0.771 439 S HN 0.312 nan 8.310 nan 0.000 0.522 440 L N 0.625 121.861 121.223 0.021 0.000 2.554 440 L HA 0.187 4.523 4.340 -0.007 0.000 0.226 440 L C 1.687 178.591 176.870 0.057 0.000 1.137 440 L CA 0.422 55.281 54.840 0.033 0.000 0.863 440 L CB -0.118 41.958 42.059 0.027 0.000 0.985 440 L HN 0.368 nan 8.230 nan 0.000 0.451 441 L N -1.384 119.872 121.223 0.055 0.000 2.425 441 L HA 0.131 4.467 4.340 -0.007 0.000 0.215 441 L C 2.633 179.552 176.870 0.081 0.000 1.065 441 L CA 0.505 55.388 54.840 0.072 0.000 0.842 441 L CB -0.144 41.949 42.059 0.057 0.000 1.033 441 L HN 0.140 nan 8.230 nan 0.000 0.474 442 A N -0.009 122.849 122.820 0.064 0.000 1.854 442 A HA -0.152 4.164 4.320 -0.007 0.000 0.214 442 A C 2.254 179.875 177.584 0.062 0.000 1.192 442 A CA 2.136 54.212 52.037 0.065 0.000 0.611 442 A CB -0.870 18.159 19.000 0.048 0.000 0.832 442 A HN 0.295 nan 8.150 nan 0.000 0.442 443 T N 0.885 115.470 114.554 0.052 0.000 2.653 443 T HA -0.116 4.230 4.350 -0.007 0.000 0.268 443 T C -0.196 174.548 174.700 0.074 0.000 1.035 443 T CA 2.143 64.275 62.100 0.053 0.000 1.154 443 T CB -1.265 67.632 68.868 0.049 0.000 0.862 443 T HN 0.397 nan 8.240 nan 0.000 0.441 444 P HA 0.015 nan 4.420 nan 0.000 0.218 444 P C 1.316 178.662 177.300 0.077 0.000 1.149 444 P CA 0.647 63.817 63.100 0.118 0.000 0.817 444 P CB -0.091 31.697 31.700 0.148 0.000 0.785 445 L N -1.288 119.988 121.223 0.089 0.000 2.109 445 L HA -0.086 4.250 4.340 -0.007 0.000 0.207 445 L C 2.316 179.117 176.870 -0.116 0.000 1.086 445 L CA 1.525 56.406 54.840 0.069 0.000 0.760 445 L CB -1.231 40.956 42.059 0.212 0.000 0.910 445 L HN -0.061 nan 8.230 nan 0.000 0.437 446 I N -0.916 119.631 120.570 -0.039 0.000 2.286 446 I HA -0.329 3.836 4.170 -0.007 0.000 0.248 446 I C 2.347 178.410 176.117 -0.090 0.000 1.115 446 I CA 1.314 62.576 61.300 -0.064 0.000 1.392 446 I CB -0.268 37.723 38.000 -0.015 0.000 1.065 446 I HN 0.201 nan 8.210 nan 0.000 0.418 447 I N 0.654 121.202 120.570 -0.036 0.000 2.226 447 I HA -0.306 3.860 4.170 -0.007 0.000 0.245 447 I C 2.118 178.163 176.117 -0.121 0.000 1.100 447 I CA 1.346 62.657 61.300 0.019 0.000 1.374 447 I CB -0.514 37.484 38.000 -0.004 0.000 1.057 447 I HN 0.262 nan 8.210 nan 0.000 0.413 448 D N 1.044 121.253 120.400 -0.320 0.000 2.084 448 D HA -0.157 4.479 4.640 -0.007 0.000 0.194 448 D C 2.365 178.217 176.300 -0.746 0.000 0.990 448 D CA 1.251 54.887 54.000 -0.608 0.000 0.826 448 D CB -0.470 39.721 40.800 -1.016 0.000 0.971 448 D HN 0.272 nan 8.370 nan 0.000 0.453 449 L N 0.469 121.220 121.223 -0.786 0.000 2.021 449 L HA -0.225 4.111 4.340 -0.007 0.000 0.215 449 L C 2.686 179.419 176.870 -0.228 0.000 1.074 449 L CA 1.017 55.575 54.840 -0.470 0.000 0.760 449 L CB -0.544 41.365 42.059 -0.250 0.000 0.889 449 L HN 0.057 nan 8.230 nan 0.000 0.433 450 L N -0.985 120.142 121.223 -0.160 0.000 2.017 450 L HA -0.125 4.211 4.340 -0.007 0.000 0.208 450 L C 1.439 178.307 176.870 -0.003 0.000 1.073 450 L CA 0.506 55.289 54.840 -0.096 0.000 0.745 450 L CB -0.597 41.377 42.059 -0.142 0.000 0.894 450 L HN 0.017 nan 8.230 nan 0.000 0.432 454 E N 1.802 122.010 120.200 0.013 0.000 2.150 454 E HA 0.030 4.376 4.350 -0.007 0.000 0.193 454 E C 1.678 178.311 176.600 0.055 0.000 0.985 454 E CA 1.309 57.712 56.400 0.004 0.000 0.814 454 E CB -0.489 29.237 29.700 0.044 0.000 0.752 454 E HN 0.484 nan 8.360 nan 0.000 0.466 455 F N 0.812 120.764 119.950 0.003 0.000 2.113 455 F HA -0.123 4.400 4.527 -0.008 0.000 0.297 455 F C 1.955 177.812 175.800 0.094 0.000 1.103 455 F CA 1.475 59.503 58.000 0.046 0.000 1.248 455 F CB -0.627 38.414 39.000 0.068 0.000 0.999 455 F HN 0.169 nan 8.300 nan 0.000 0.475 456 C N -0.233 119.150 119.300 0.137 0.000 2.419 456 C HA -0.156 4.300 4.460 -0.007 0.000 0.281 456 C C 2.706 177.696 174.990 0.001 0.000 1.336 456 C CA 1.590 60.730 59.018 0.203 0.000 1.770 456 C CB -1.694 26.179 27.740 0.221 0.000 1.929 456 C HN 0.546 nan 8.230 nan 0.000 0.509 457 T N 0.205 114.602 114.554 -0.263 0.000 2.881 457 T HA -0.120 4.225 4.350 -0.007 0.000 0.270 457 T C 1.578 176.196 174.700 -0.136 0.000 1.068 457 T CA 1.191 63.057 62.100 -0.389 0.000 1.131 457 T CB -0.209 68.465 68.868 -0.323 0.000 0.871 457 T HN 0.599 nan 8.240 nan 0.000 0.479 458 R N 0.663 121.074 120.500 -0.148 0.000 2.586 458 R HA 0.277 4.613 4.340 -0.007 0.000 0.306 458 R C -0.809 175.401 176.300 -0.149 0.000 1.079 458 R CA -0.078 55.939 56.100 -0.138 0.000 1.083 458 R CB 0.661 30.860 30.300 -0.167 0.000 1.306 458 R HN 0.148 nan 8.270 nan 0.000 0.567 459 V N 1.452 121.334 119.914 -0.053 0.000 2.378 459 V HA 0.267 4.383 4.120 -0.007 0.000 0.288 459 V C -0.155 175.947 176.094 0.013 0.000 1.016 459 V CA -0.724 61.589 62.300 0.021 0.000 0.840 459 V CB 1.589 33.549 31.823 0.229 0.000 0.994 459 V HN 0.250 nan 8.190 nan 0.000 0.431 460 S N 4.733 120.468 115.700 0.058 0.000 2.526 460 S HA 0.897 5.363 4.470 -0.007 0.000 0.293 460 S C -1.033 173.682 174.600 0.193 0.000 1.092 460 S CA -0.742 57.471 58.200 0.022 0.000 0.980 460 S CB 1.937 65.165 63.200 0.048 0.000 1.048 460 S HN 0.787 nan 8.310 nan 0.000 0.483 461 Y N -0.464 119.840 120.300 0.006 0.000 2.602 461 Y HA 0.831 5.376 4.550 -0.007 0.000 0.342 461 Y C -0.729 174.917 175.900 -0.424 0.000 1.029 461 Y CA -1.269 56.662 58.100 -0.282 0.000 1.080 461 Y CB 1.515 39.599 38.460 -0.627 0.000 1.284 461 Y HN 0.871 nan 8.280 nan 0.000 0.485 462 K N 2.564 122.689 120.400 -0.459 0.000 2.565 462 K HA 0.305 4.621 4.320 -0.007 0.000 0.249 462 K C -1.545 174.866 176.600 -0.314 0.000 0.958 462 K CA -0.785 55.141 56.287 -0.602 0.000 0.806 462 K CB 1.691 33.335 32.500 -1.427 0.000 1.194 462 K HN 0.871 nan 8.250 nan 0.000 0.434 463 K N 3.207 123.480 120.400 -0.212 0.000 2.350 463 K HA 0.133 4.449 4.320 -0.007 0.000 0.279 463 K C -0.754 175.660 176.600 -0.310 0.000 1.027 463 K CA -0.414 55.650 56.287 -0.372 0.000 0.969 463 K CB 0.882 33.205 32.500 -0.295 0.000 0.954 463 K HN 0.327 nan 8.250 nan 0.000 0.474 464 V N 4.453 124.173 119.914 -0.325 0.000 2.406 464 V HA 0.040 4.155 4.120 -0.007 0.000 0.272 464 V C -0.169 175.831 176.094 -0.157 0.000 1.043 464 V CA -0.553 61.630 62.300 -0.195 0.000 0.915 464 V CB 1.194 32.937 31.823 -0.133 0.000 0.988 464 V HN 0.786 nan 8.190 nan 0.000 0.466 465 D N 7.756 128.087 120.400 -0.114 0.000 2.313 465 D HA 0.297 4.933 4.640 -0.007 0.000 0.239 465 D C -1.007 175.257 176.300 -0.059 0.000 1.142 465 D CA -2.084 51.866 54.000 -0.083 0.000 0.847 465 D CB 2.064 42.823 40.800 -0.069 0.000 1.082 465 D HN 0.257 nan 8.370 nan 0.000 0.480 466 P HA -0.128 nan 4.420 nan 0.000 0.220 466 P C 1.094 178.378 177.300 -0.026 0.000 1.148 466 P CA 0.578 63.657 63.100 -0.035 0.000 0.803 466 P CB 0.537 32.218 31.700 -0.032 0.000 0.782 467 V N -0.846 119.052 119.914 -0.027 0.000 3.354 467 V HA 0.093 4.209 4.120 -0.007 0.000 0.258 467 V C 1.327 177.410 176.094 -0.019 0.000 1.159 467 V CA 0.662 62.950 62.300 -0.020 0.000 1.125 467 V CB -0.730 31.082 31.823 -0.018 0.000 0.774 467 V HN 0.096 nan 8.190 nan 0.000 0.464 468 K N 1.272 121.657 120.400 -0.024 0.000 2.463 468 K HA 0.397 4.713 4.320 -0.007 0.000 0.255 468 K C -0.599 175.986 176.600 -0.023 0.000 0.942 468 K CA -0.549 55.725 56.287 -0.022 0.000 0.814 468 K CB 1.848 34.334 32.500 -0.024 0.000 1.122 468 K HN 0.082 nan 8.250 nan 0.000 0.425 469 E N 2.574 122.765 120.200 -0.014 0.000 2.373 469 E HA -0.004 4.342 4.350 -0.007 0.000 0.267 469 E C -0.611 175.983 176.600 -0.009 0.000 1.032 469 E CA 0.793 57.187 56.400 -0.010 0.000 0.889 469 E CB 0.782 30.481 29.700 -0.001 0.000 0.984 469 E HN 0.665 nan 8.360 nan 0.000 0.425 470 D N 1.792 122.188 120.400 -0.008 0.000 2.737 470 D HA -0.258 4.378 4.640 -0.007 0.000 0.233 470 D C -1.216 175.074 176.300 -0.017 0.000 1.155 470 D CA 0.932 54.931 54.000 -0.001 0.000 0.667 470 D CB -0.804 40.009 40.800 0.022 0.000 1.060 470 D HN 0.481 nan 8.370 nan 0.000 0.427 471 A N 0.663 123.460 122.820 -0.039 0.000 2.347 471 A HA 0.636 4.952 4.320 -0.007 0.000 0.287 471 A C 1.207 178.750 177.584 -0.070 0.000 1.199 471 A CA 0.675 52.685 52.037 -0.045 0.000 0.851 471 A CB 0.425 19.396 19.000 -0.047 0.000 1.118 471 A HN 1.351 nan 8.150 nan 0.000 0.525 472 G N 2.155 110.922 108.800 -0.054 0.000 2.663 472 G HA2 0.067 4.023 3.960 -0.007 0.000 0.686 472 G HA3 0.067 4.023 3.960 -0.007 0.000 0.686 472 G C -0.530 174.328 174.900 -0.070 0.000 1.246 472 G CA -0.265 44.793 45.100 -0.070 0.000 0.795 472 G HN 1.379 nan 8.290 nan 0.000 0.627 473 K N -0.674 119.694 120.400 -0.053 0.000 2.211 473 K HA 0.828 5.144 4.320 -0.007 0.000 0.237 473 K C -0.577 175.990 176.600 -0.056 0.000 1.002 473 K CA -1.078 55.218 56.287 0.015 0.000 0.885 473 K CB 1.293 33.818 32.500 0.041 0.000 1.136 473 K HN 0.226 nan 8.250 nan 0.000 0.448 474 F N 1.218 121.106 119.950 -0.102 0.000 2.467 474 F HA 0.205 4.728 4.527 -0.007 0.000 0.362 474 F C 0.335 175.992 175.800 -0.238 0.000 1.090 474 F CA 0.099 57.999 58.000 -0.167 0.000 1.202 474 F CB 0.948 39.868 39.000 -0.133 0.000 1.113 474 F HN 0.569 nan 8.300 nan 0.000 0.541 475 E N 2.371 122.376 120.200 -0.326 0.000 2.227 475 E HA 0.338 4.684 4.350 -0.007 0.000 0.268 475 E C -0.499 175.705 176.600 -0.660 0.000 0.907 475 E CA -0.775 55.376 56.400 -0.415 0.000 0.786 475 E CB 0.937 30.399 29.700 -0.397 0.000 1.191 475 E HN 0.391 nan 8.360 nan 0.000 0.411 476 N N 1.329 119.839 118.700 -0.316 0.000 2.381 476 N HA 0.174 4.910 4.740 -0.007 0.000 0.254 476 N C -0.192 175.292 175.510 -0.043 0.000 1.264 476 N CA -0.150 52.810 53.050 -0.150 0.000 0.942 476 N CB 0.166 38.704 38.487 0.084 0.000 1.190 476 N HN 0.290 nan 8.380 nan 0.000 0.495 477 F N 0.560 120.715 119.950 0.342 0.000 2.628 477 F HA -0.079 4.444 4.527 -0.007 0.000 0.346 477 F C 1.072 176.978 175.800 0.177 0.000 1.188 477 F CA 0.050 58.316 58.000 0.445 0.000 1.376 477 F CB -0.081 39.217 39.000 0.496 0.000 1.104 477 F HN 0.336 nan 8.300 nan 0.000 0.616 478 Y N 5.232 125.724 120.300 0.320 0.000 2.620 478 Y HA 0.099 4.644 4.550 -0.007 0.000 0.330 478 Y C -1.520 174.366 175.900 -0.023 0.000 1.186 478 Y CA -2.437 55.709 58.100 0.077 0.000 1.467 478 Y CB 0.209 38.688 38.460 0.032 0.000 1.262 478 Y HN 0.396 nan 8.280 nan 0.000 0.550 479 P HA -0.285 nan 4.420 nan 0.000 0.225 479 P C -0.394 176.631 177.300 -0.458 0.000 1.154 479 P CA 1.910 64.607 63.100 -0.673 0.000 0.885 479 P CB -0.103 31.178 31.700 -0.699 0.000 0.785 480 V N 0.615 120.195 119.914 -0.557 0.000 2.372 480 V HA 0.057 4.173 4.120 -0.007 0.000 0.261 480 V C 0.542 176.625 176.094 -0.018 0.000 1.055 480 V CA -0.237 61.937 62.300 -0.210 0.000 0.930 480 V CB 0.054 31.832 31.823 -0.074 0.000 1.031 480 V HN -0.026 nan 8.190 nan 0.000 0.479 481 L N 5.576 126.808 121.223 0.015 0.000 2.325 481 L HA 0.222 4.558 4.340 -0.007 0.000 0.284 481 L C 1.556 178.419 176.870 -0.010 0.000 1.089 481 L CA -0.041 54.814 54.840 0.024 0.000 0.836 481 L CB 1.029 43.153 42.059 0.108 0.000 1.184 481 L HN 0.830 nan 8.230 nan 0.000 0.444 482 T N -1.856 112.629 114.554 -0.114 0.000 3.051 482 T HA 0.021 4.367 4.350 -0.007 0.000 0.255 482 T C 1.398 176.054 174.700 -0.074 0.000 1.085 482 T CA 0.213 62.243 62.100 -0.115 0.000 1.109 482 T CB -0.207 68.531 68.868 -0.217 0.000 0.921 482 T HN 0.351 nan 8.240 nan 0.000 0.488 483 F N 1.396 121.271 119.950 -0.124 0.000 2.529 483 F HA 0.178 4.702 4.527 -0.006 0.000 0.297 483 F C 1.579 177.452 175.800 0.122 0.000 1.114 483 F CA 0.476 58.428 58.000 -0.080 0.000 1.467 483 F CB -0.292 38.580 39.000 -0.213 0.000 1.096 483 F HN 0.159 nan 8.300 nan 0.000 0.586 484 L N -1.163 120.268 121.223 0.346 0.000 2.616 484 L HA 0.002 4.338 4.340 -0.007 0.000 0.229 484 L C 2.315 179.431 176.870 0.411 0.000 1.110 484 L CA 0.370 55.528 54.840 0.528 0.000 0.884 484 L CB -0.494 41.800 42.059 0.392 0.000 1.115 484 L HN 0.065 nan 8.230 nan 0.000 0.481 485 S N -0.120 115.704 115.700 0.205 0.000 2.441 485 S HA -0.322 4.144 4.470 -0.007 0.000 0.242 485 S C 1.919 176.550 174.600 0.052 0.000 1.018 485 S CA 1.195 59.465 58.200 0.116 0.000 0.988 485 S CB -0.810 62.422 63.200 0.053 0.000 0.778 485 S HN 0.582 nan 8.310 nan 0.000 0.498 486 Y N 0.760 120.948 120.300 -0.187 0.000 2.384 486 Y HA -0.060 4.487 4.550 -0.006 0.000 0.289 486 Y C 1.543 177.134 175.900 -0.516 0.000 1.152 486 Y CA 1.341 59.140 58.100 -0.501 0.000 1.258 486 Y CB -0.204 37.650 38.460 -1.011 0.000 0.979 486 Y HN 0.359 nan 8.280 nan 0.000 0.549 487 W N 0.035 121.378 121.300 0.073 0.000 3.008 487 W HA 0.334 4.990 4.660 -0.008 0.000 0.355 487 W C -0.868 175.653 176.519 0.004 0.000 1.095 487 W CA -0.175 57.175 57.345 0.008 0.000 1.738 487 W CB 0.034 29.556 29.460 0.102 0.000 1.091 487 W HN -0.137 nan 8.180 nan 0.000 0.574 488 L N 0.765 122.094 121.223 0.178 0.000 2.333 488 L HA 0.367 4.703 4.340 -0.007 0.000 0.280 488 L C 1.422 178.331 176.870 0.065 0.000 1.004 488 L CA -0.338 54.582 54.840 0.133 0.000 0.820 488 L CB 2.270 44.420 42.059 0.153 0.000 1.247 488 L HN -0.278 nan 8.230 nan 0.000 0.416 489 K N 2.732 123.169 120.400 0.060 0.000 2.103 489 K HA 0.086 4.402 4.320 -0.007 0.000 0.204 489 K C 0.811 177.442 176.600 0.051 0.000 1.052 489 K CA 1.101 57.411 56.287 0.039 0.000 0.945 489 K CB 0.263 32.788 32.500 0.043 0.000 0.722 489 K HN 0.741 nan 8.250 nan 0.000 0.443 490 A N 2.888 125.753 122.820 0.075 0.000 3.215 490 A HA 0.300 4.615 4.320 -0.007 0.000 0.320 490 A C -2.568 175.074 177.584 0.096 0.000 1.084 490 A CA -1.440 50.647 52.037 0.084 0.000 0.969 490 A CB 0.201 19.265 19.000 0.106 0.000 1.064 490 A HN 0.152 nan 8.150 nan 0.000 0.513 491 P HA 0.127 nan 4.420 nan 0.000 0.264 491 P C 0.090 177.440 177.300 0.083 0.000 1.229 491 P CA 0.265 63.415 63.100 0.084 0.000 0.780 491 P CB 0.256 31.995 31.700 0.065 0.000 0.808 492 L N 2.776 124.057 121.223 0.096 0.000 2.455 492 L HA 0.431 4.767 4.340 -0.007 0.000 0.272 492 L C 0.389 177.305 176.870 0.077 0.000 1.174 492 L CA -0.191 54.707 54.840 0.097 0.000 0.869 492 L CB -0.207 41.917 42.059 0.109 0.000 1.130 492 L HN 0.291 nan 8.230 nan 0.000 0.474 493 T N 0.422 115.034 114.554 0.095 0.000 2.912 493 T HA 0.515 4.861 4.350 -0.007 0.000 0.288 493 T C 0.055 174.830 174.700 0.124 0.000 1.030 493 T CA -1.201 60.956 62.100 0.094 0.000 1.020 493 T CB 1.464 70.400 68.868 0.112 0.000 1.056 493 T HN 0.902 nan 8.240 nan 0.000 0.480 494 R N 1.249 121.807 120.500 0.097 0.000 2.697 494 R HA 0.189 4.525 4.340 -0.007 0.000 0.265 494 R C -2.208 174.168 176.300 0.127 0.000 1.009 494 R CA -1.146 55.006 56.100 0.087 0.000 1.099 494 R CB -0.869 29.275 30.300 -0.259 0.000 0.965 494 R HN 0.428 nan 8.270 nan 0.000 0.428 495 P HA -0.064 nan 4.420 nan 0.000 0.258 495 P C 0.455 177.832 177.300 0.129 0.000 1.187 495 P CA 1.185 64.355 63.100 0.118 0.000 0.767 495 P CB 0.779 32.535 31.700 0.094 0.000 0.770 496 G N 3.454 112.331 108.800 0.127 0.000 2.981 496 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.199 496 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.199 496 G C -0.123 174.789 174.900 0.020 0.000 1.586 496 G CA -0.595 44.536 45.100 0.053 0.000 1.162 496 G HN 0.384 nan 8.290 nan 0.000 0.538 497 F N 2.425 122.360 119.950 -0.024 0.000 2.535 497 F HA 0.508 5.031 4.527 -0.007 0.000 0.332 497 F C 1.336 177.205 175.800 0.116 0.000 1.208 497 F CA 0.561 58.547 58.000 -0.024 0.000 1.330 497 F CB 0.250 39.233 39.000 -0.029 0.000 1.167 497 F HN 0.220 nan 8.300 nan 0.000 0.597 498 H N 1.275 120.455 119.070 0.183 0.000 2.457 498 H HA 0.279 4.831 4.556 -0.007 0.000 0.335 498 H C -1.999 173.393 175.328 0.107 0.000 1.115 498 H CA -2.128 53.982 56.048 0.104 0.000 1.219 498 H CB 1.368 31.162 29.762 0.053 0.000 1.471 498 H HN 0.295 nan 8.280 nan 0.000 0.491 499 P HA -0.004 nan 4.420 nan 0.000 0.276 499 P C -0.249 177.095 177.300 0.073 0.000 1.235 499 P CA -0.363 62.796 63.100 0.098 0.000 0.772 499 P CB 1.162 32.901 31.700 0.065 0.000 0.871 500 V N 1.109 121.058 119.914 0.059 0.000 2.607 500 V HA 0.354 4.470 4.120 -0.007 0.000 0.289 500 V C 0.422 176.530 176.094 0.025 0.000 1.053 500 V CA -0.241 62.086 62.300 0.045 0.000 0.996 500 V CB 0.661 32.508 31.823 0.040 0.000 0.995 500 V HN 0.432 nan 8.190 nan 0.000 0.476 501 N N 2.175 120.884 118.700 0.016 0.000 2.143 501 N HA 0.274 5.010 4.740 -0.007 0.000 0.222 501 N C 0.866 176.374 175.510 -0.004 0.000 1.264 501 N CA 0.441 53.491 53.050 -0.000 0.000 0.897 501 N CB 0.873 39.356 38.487 -0.007 0.000 1.092 501 N HN 0.989 nan 8.380 nan 0.000 0.516 502 G N 1.146 109.954 108.800 0.013 0.000 2.428 502 G HA2 0.132 4.088 3.960 -0.007 0.000 0.293 502 G HA3 0.132 4.088 3.960 -0.007 0.000 0.293 502 G C 1.049 175.962 174.900 0.021 0.000 1.059 502 G CA -0.300 44.811 45.100 0.019 0.000 1.194 502 G HN 0.121 nan 8.290 nan 0.000 0.435 503 L N 3.486 124.710 121.223 0.001 0.000 1.963 503 L HA -0.238 4.098 4.340 -0.007 0.000 0.220 503 L C 2.539 179.463 176.870 0.090 0.000 1.076 503 L CA 2.105 56.946 54.840 0.002 0.000 0.772 503 L CB -0.355 41.672 42.059 -0.055 0.000 0.892 503 L HN 0.542 nan 8.230 nan 0.000 0.435 504 N N -0.143 118.599 118.700 0.069 0.000 2.091 504 N HA -0.250 4.486 4.740 -0.007 0.000 0.193 504 N C 1.745 177.293 175.510 0.063 0.000 1.021 504 N CA 1.979 55.070 53.050 0.068 0.000 0.862 504 N CB -0.318 38.200 38.487 0.052 0.000 1.018 504 N HN 0.518 nan 8.380 nan 0.000 0.429 505 K N 1.076 121.512 120.400 0.060 0.000 2.097 505 K HA -0.105 4.211 4.320 -0.007 0.000 0.206 505 K C 2.115 178.756 176.600 0.069 0.000 1.049 505 K CA 0.994 57.317 56.287 0.061 0.000 0.933 505 K CB -0.141 32.393 32.500 0.056 0.000 0.717 505 K HN 0.366 nan 8.250 nan 0.000 0.442 506 Q N 0.329 120.175 119.800 0.076 0.000 2.170 506 Q HA -0.166 4.170 4.340 -0.007 0.000 0.203 506 Q C 2.142 178.164 176.000 0.036 0.000 0.976 506 Q CA 1.109 56.962 55.803 0.084 0.000 0.858 506 Q CB -0.105 28.702 28.738 0.114 0.000 0.907 506 Q HN 0.113 nan 8.270 nan 0.000 0.433 507 R N 0.930 121.433 120.500 0.005 0.000 2.066 507 R HA -0.109 4.227 4.340 -0.007 0.000 0.232 507 R C 2.279 178.563 176.300 -0.026 0.000 1.131 507 R CA 2.250 58.264 56.100 -0.145 0.000 0.955 507 R CB -0.832 29.406 30.300 -0.102 0.000 0.851 507 R HN 0.389 nan 8.270 nan 0.000 0.432 508 T N -1.922 112.650 114.554 0.030 0.000 2.867 508 T HA 0.005 4.351 4.350 -0.007 0.000 0.268 508 T C 1.990 176.747 174.700 0.096 0.000 1.057 508 T CA 0.985 63.120 62.100 0.058 0.000 1.136 508 T CB -0.539 68.364 68.868 0.058 0.000 0.874 508 T HN 0.257 nan 8.240 nan 0.000 0.466 509 A N 1.739 124.636 122.820 0.128 0.000 1.908 509 A HA 0.116 4.432 4.320 -0.007 0.000 0.218 509 A C 2.419 180.161 177.584 0.264 0.000 1.181 509 A CA 1.349 53.524 52.037 0.229 0.000 0.627 509 A CB -0.901 18.248 19.000 0.249 0.000 0.818 509 A HN 0.539 nan 8.150 nan 0.000 0.445 510 L N -0.817 120.510 121.223 0.173 0.000 2.072 510 L HA -0.166 4.170 4.340 -0.007 0.000 0.205 510 L C 2.656 179.576 176.870 0.083 0.000 1.079 510 L CA 1.364 56.272 54.840 0.114 0.000 0.752 510 L CB -0.589 41.567 42.059 0.162 0.000 0.906 510 L HN 0.474 nan 8.230 nan 0.000 0.436 511 E N 0.234 120.487 120.200 0.089 0.000 2.023 511 E HA -0.218 4.127 4.350 -0.007 0.000 0.196 511 E C 1.920 178.500 176.600 -0.034 0.000 1.003 511 E CA 1.390 57.804 56.400 0.024 0.000 0.809 511 E CB -0.232 29.492 29.700 0.040 0.000 0.755 511 E HN 0.506 nan 8.360 nan 0.000 0.449 512 N N 0.723 119.435 118.700 0.019 0.000 2.069 512 N HA -0.171 4.565 4.740 -0.007 0.000 0.191 512 N C 1.738 177.214 175.510 -0.056 0.000 1.031 512 N CA 0.867 53.919 53.050 0.002 0.000 0.852 512 N CB -0.586 37.946 38.487 0.075 0.000 1.018 512 N HN 0.100 nan 8.380 nan 0.000 0.423 513 F N 2.126 121.965 119.950 -0.186 0.000 2.095 513 F HA -0.089 4.435 4.527 -0.005 0.000 0.298 513 F C 2.164 177.772 175.800 -0.320 0.000 1.104 513 F CA 1.121 58.932 58.000 -0.315 0.000 1.232 513 F CB -0.560 38.130 39.000 -0.516 0.000 0.987 513 F HN -0.058 nan 8.300 nan 0.000 0.475 514 L N -0.248 120.731 121.223 -0.406 0.000 2.083 514 L HA -0.197 4.139 4.340 -0.007 0.000 0.209 514 L C 2.676 179.315 176.870 -0.385 0.000 1.083 514 L CA 1.364 55.912 54.840 -0.487 0.000 0.752 514 L CB -0.612 41.151 42.059 -0.493 0.000 0.899 514 L HN 0.097 nan 8.230 nan 0.000 0.433 515 R N 0.246 120.575 120.500 -0.284 0.000 2.066 515 R HA -0.160 4.176 4.340 -0.007 0.000 0.232 515 R C 2.297 178.469 176.300 -0.213 0.000 1.131 515 R CA 1.514 57.491 56.100 -0.206 0.000 0.955 515 R CB -0.679 29.540 30.300 -0.135 0.000 0.851 515 R HN 0.281 nan 8.270 nan 0.000 0.432 516 L N -0.067 120.984 121.223 -0.286 0.000 2.079 516 L HA -0.108 4.228 4.340 -0.007 0.000 0.210 516 L C 1.942 178.617 176.870 -0.324 0.000 1.081 516 L CA 1.705 56.348 54.840 -0.328 0.000 0.752 516 L CB -0.837 40.792 42.059 -0.715 0.000 0.896 516 L HN 0.053 nan 8.230 nan 0.000 0.433 517 L N 0.322 121.272 121.223 -0.455 0.000 2.191 517 L HA -0.113 4.223 4.340 -0.007 0.000 0.212 517 L C 2.298 179.050 176.870 -0.197 0.000 1.103 517 L CA 1.511 56.117 54.840 -0.390 0.000 0.769 517 L CB -0.517 41.241 42.059 -0.501 0.000 0.908 517 L HN 0.559 nan 8.230 nan 0.000 0.438 518 I N -3.738 116.738 120.570 -0.156 0.000 3.904 518 I HA 0.400 4.566 4.170 -0.007 0.000 0.333 518 I C 1.061 177.164 176.117 -0.023 0.000 1.361 518 I CA 0.325 61.587 61.300 -0.062 0.000 1.116 518 I CB -0.098 37.870 38.000 -0.053 0.000 1.028 518 I HN 0.167 nan 8.210 nan 0.000 0.398 519 G N 2.155 110.938 108.800 -0.027 0.000 2.160 519 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.244 519 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.244 519 G C -0.231 174.684 174.900 0.026 0.000 1.022 519 G CA 0.001 45.117 45.100 0.027 0.000 0.741 519 G HN 0.421 nan 8.290 nan 0.000 0.508 520 L N 0.063 121.283 121.223 -0.006 0.000 2.317 520 L HA 0.464 4.800 4.340 -0.007 0.000 0.281 520 L C -1.685 175.199 176.870 0.024 0.000 1.024 520 L CA -2.338 52.500 54.840 -0.004 0.000 0.810 520 L CB 1.745 43.779 42.059 -0.042 0.000 1.240 520 L HN -0.103 nan 8.230 nan 0.000 0.427 521 P HA 0.059 nan 4.420 nan 0.000 0.271 521 P C -0.441 176.892 177.300 0.055 0.000 1.238 521 P CA -0.208 62.936 63.100 0.073 0.000 0.794 521 P CB 0.466 32.191 31.700 0.041 0.000 0.959 522 S N 0.293 116.043 115.700 0.084 0.000 2.596 522 S HA 0.063 4.529 4.470 -0.007 0.000 0.260 522 S C 0.182 174.791 174.600 0.015 0.000 1.336 522 S CA -0.468 57.771 58.200 0.065 0.000 0.993 522 S CB -0.045 63.211 63.200 0.093 0.000 0.923 522 S HN 0.337 nan 8.310 nan 0.000 0.567 523 Q N 3.137 122.941 119.800 0.006 0.000 2.337 523 Q HA 0.178 4.514 4.340 -0.007 0.000 0.255 523 Q C -0.423 175.562 176.000 -0.026 0.000 0.997 523 Q CA -0.108 55.683 55.803 -0.020 0.000 0.925 523 Q CB 0.395 29.123 28.738 -0.017 0.000 1.212 523 Q HN 0.688 nan 8.270 nan 0.000 0.436 524 N N 2.214 120.881 118.700 -0.055 0.000 2.573 524 N HA 0.085 4.821 4.740 -0.007 0.000 0.262 524 N C -0.058 175.388 175.510 -0.107 0.000 1.029 524 N CA -0.414 52.589 53.050 -0.078 0.000 0.882 524 N CB 1.136 39.560 38.487 -0.105 0.000 1.204 524 N HN 0.158 nan 8.380 nan 0.000 0.519 525 E N 1.353 121.508 120.200 -0.075 0.000 2.492 525 E HA -0.039 4.307 4.350 -0.007 0.000 0.204 525 E C 0.370 176.909 176.600 -0.103 0.000 1.073 525 E CA 0.297 56.656 56.400 -0.068 0.000 0.887 525 E CB -0.024 29.659 29.700 -0.029 0.000 0.813 525 E HN 0.633 nan 8.360 nan 0.000 0.562 526 L N 1.622 122.733 121.223 -0.187 0.000 2.654 526 L HA -0.029 4.307 4.340 -0.007 0.000 0.271 526 L C 0.840 177.518 176.870 -0.320 0.000 1.169 526 L CA 0.491 55.136 54.840 -0.325 0.000 0.947 526 L CB 0.032 41.681 42.059 -0.684 0.000 1.232 526 L HN -0.261 nan 8.230 nan 0.000 0.486 527 R N 4.263 124.695 120.500 -0.114 0.000 3.559 527 R HA 0.201 4.537 4.340 -0.007 0.000 0.273 527 R C 0.700 177.093 176.300 0.155 0.000 1.423 527 R CA -0.181 55.910 56.100 -0.015 0.000 1.581 527 R CB 0.105 30.416 30.300 0.019 0.000 1.338 527 R HN 0.628 nan 8.270 nan 0.000 0.667 528 F N 0.694 120.646 119.950 0.003 0.000 2.408 528 F HA -0.160 4.363 4.527 -0.007 0.000 0.300 528 F C 1.220 177.021 175.800 0.003 0.000 1.090 528 F CA 0.600 58.602 58.000 0.003 0.000 1.427 528 F CB 0.327 39.329 39.000 0.003 0.000 1.070 528 F HN 0.355 nan 8.300 nan 0.000 0.549 529 E N 0.015 120.323 120.200 0.181 0.000 2.511 529 E HA -0.132 4.214 4.350 -0.007 0.000 0.196 529 E C 1.558 178.204 176.600 0.077 0.000 1.066 529 E CA 0.394 56.855 56.400 0.101 0.000 0.871 529 E CB 0.104 29.842 29.700 0.063 0.000 0.863 529 E HN 0.520 nan 8.360 nan 0.000 0.520 530 E N 0.014 120.270 120.200 0.094 0.000 2.717 530 E HA 0.081 4.427 4.350 -0.007 0.000 0.204 530 E C 1.709 178.352 176.600 0.073 0.000 0.911 530 E CA -0.152 56.289 56.400 0.068 0.000 1.370 530 E CB 0.221 29.955 29.700 0.057 0.000 1.315 530 E HN -0.024 nan 8.360 nan 0.000 0.643 531 R N 0.175 120.744 120.500 0.115 0.000 2.115 531 R HA 0.044 4.380 4.340 -0.007 0.000 0.226 531 R C 0.693 177.020 176.300 0.045 0.000 1.100 531 R CA 0.573 56.735 56.100 0.104 0.000 0.980 531 R CB 0.128 30.539 30.300 0.186 0.000 0.875 531 R HN 0.083 nan 8.270 nan 0.000 0.445 532 L N -0.632 120.612 121.223 0.035 0.000 2.805 532 L HA 0.291 4.626 4.340 -0.007 0.000 0.242 532 L C 0.582 177.440 176.870 -0.020 0.000 1.180 532 L CA -0.478 54.329 54.840 -0.055 0.000 1.001 532 L CB -0.045 41.913 42.059 -0.169 0.000 1.864 532 L HN -0.086 nan 8.230 nan 0.000 0.551 533 L N 0.000 121.201 121.223 -0.037 0.000 2.949 533 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 533 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 533 L CB 0.000 42.061 42.059 0.004 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502