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 1vq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 Q N 0.262 120.061 119.800 -0.002 0.000 2.397 2 Q HA -0.087 4.253 4.340 0.000 0.000 0.352 2 Q C -2.187 173.813 176.000 -0.002 0.000 1.363 2 Q CA 0.578 56.379 55.803 -0.003 0.000 0.937 2 Q CB -1.487 27.248 28.738 -0.005 0.000 1.084 2 Q HN 0.333 nan 8.270 nan 0.000 0.314 3 P HA 0.173 nan 4.420 nan 0.000 0.269 3 P C -0.065 177.236 177.300 0.001 0.000 1.215 3 P CA -0.058 63.043 63.100 0.002 0.000 0.780 3 P CB 0.718 32.420 31.700 0.004 0.000 0.898 4 S N 1.615 117.316 115.700 0.003 0.000 2.634 4 S HA 0.527 4.997 4.470 0.000 0.000 0.261 4 S C 0.085 174.689 174.600 0.005 0.000 1.271 4 S CA -0.400 57.802 58.200 0.003 0.000 0.985 4 S CB 0.387 63.590 63.200 0.004 0.000 0.968 4 S HN 0.552 nan 8.310 nan 0.000 0.568 5 R N 0.758 121.262 120.500 0.007 0.000 2.979 5 R HA 0.233 4.573 4.340 0.000 0.000 0.245 5 R C -3.409 172.899 176.300 0.013 0.000 1.104 5 R CA -0.987 55.119 56.100 0.010 0.000 1.056 5 R CB 0.159 30.465 30.300 0.009 0.000 1.265 5 R HN 0.487 nan 8.270 nan 0.000 0.470 6 P HA 0.167 nan 4.420 nan 0.000 0.270 6 P C -0.651 176.665 177.300 0.026 0.000 1.223 6 P CA -0.403 62.712 63.100 0.024 0.000 0.785 6 P CB 0.455 32.174 31.700 0.031 0.000 0.923 7 R N 0.875 121.391 120.500 0.026 0.000 2.801 7 R HA 0.264 4.604 4.340 0.000 0.000 0.273 7 R C -0.300 176.033 176.300 0.054 0.000 1.080 7 R CA -0.464 55.650 56.100 0.022 0.000 1.197 7 R CB 0.087 30.391 30.300 0.007 0.000 1.109 7 R HN 0.157 nan 8.270 nan 0.000 0.535 8 K N 1.289 121.724 120.400 0.057 0.000 2.284 8 K HA 0.261 4.581 4.320 0.000 0.000 0.287 8 K C 0.316 177.072 176.600 0.261 0.000 1.081 8 K CA 0.674 57.039 56.287 0.130 0.000 0.910 8 K CB 0.652 33.225 32.500 0.123 0.000 1.088 8 K HN 0.928 nan 8.250 nan 0.000 0.478 9 G N 1.611 110.570 108.800 0.264 0.000 2.787 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 9 G C -0.408 174.696 174.900 0.340 0.000 1.437 9 G CA -0.370 44.944 45.100 0.356 0.000 0.872 9 G HN 0.546 nan 8.290 nan 0.000 0.566 10 S N -0.765 115.131 115.700 0.327 0.000 2.586 10 S HA 0.560 5.030 4.470 0.000 0.000 0.274 10 S C 1.107 175.950 174.600 0.405 0.000 1.281 10 S CA -0.708 57.689 58.200 0.329 0.000 1.035 10 S CB 1.001 64.437 63.200 0.394 0.000 0.962 10 S HN 0.919 nan 8.310 nan 0.000 0.512 11 L N 4.607 125.991 121.223 0.267 0.000 2.628 11 L HA 0.358 4.698 4.340 0.000 0.000 0.229 11 L C 1.953 178.913 176.870 0.149 0.000 1.137 11 L CA 0.678 55.647 54.840 0.216 0.000 0.909 11 L CB -0.514 41.608 42.059 0.104 0.000 1.137 11 L HN 0.922 nan 8.230 nan 0.000 0.470 12 G N -2.359 106.519 108.800 0.129 0.000 3.042 12 G HA2 -0.054 3.906 3.960 0.000 0.000 0.212 12 G HA3 -0.054 3.906 3.960 0.000 0.000 0.212 12 G C 0.664 175.385 174.900 -0.299 0.000 1.166 12 G CA 0.009 45.043 45.100 -0.110 0.000 0.767 12 G HN 0.267 nan 8.290 nan 0.000 0.546 13 F N 0.990 120.967 119.950 0.046 0.000 2.791 13 F HA 0.432 4.959 4.527 0.000 0.000 0.308 13 F C 1.289 177.083 175.800 -0.010 0.000 1.138 13 F CA -0.878 57.128 58.000 0.010 0.000 1.294 13 F CB 0.986 39.988 39.000 0.004 0.000 0.975 13 F HN 0.087 nan 8.300 nan 0.000 0.512 14 G N 0.440 109.323 108.800 0.139 0.000 2.552 14 G HA2 0.595 4.555 3.960 0.000 0.000 0.324 14 G HA3 0.595 4.555 3.960 0.000 0.000 0.324 14 G C -2.296 172.622 174.900 0.031 0.000 1.217 14 G CA -1.243 43.914 45.100 0.095 0.000 0.989 14 G HN -0.070 nan 8.290 nan 0.000 0.490 15 P HA 0.311 nan 4.420 nan 0.000 0.275 15 P C -0.509 176.768 177.300 -0.038 0.000 1.227 15 P CA -0.531 62.590 63.100 0.035 0.000 0.781 15 P CB 1.334 33.051 31.700 0.028 0.000 0.906 16 R N 1.838 122.327 120.500 -0.018 0.000 4.113 16 R HA 0.059 4.399 4.340 0.000 0.000 0.179 16 R C 0.895 177.055 176.300 -0.233 0.000 1.781 16 R CA 0.148 56.115 56.100 -0.220 0.000 1.402 16 R CB -0.575 29.674 30.300 -0.086 0.000 1.375 16 R HN 0.488 nan 8.270 nan 0.000 0.786 17 K N -0.488 119.763 120.400 -0.248 0.000 2.288 17 K HA 0.454 4.774 4.320 0.000 0.000 0.234 17 K C -0.435 176.144 176.600 -0.034 0.000 1.037 17 K CA -1.001 55.235 56.287 -0.084 0.000 0.914 17 K CB 1.246 33.731 32.500 -0.024 0.000 1.197 17 K HN -0.014 nan 8.250 nan 0.000 0.471 18 R N 0.704 121.268 120.500 0.107 0.000 2.543 18 R HA 0.072 4.412 4.340 0.000 0.000 0.277 18 R C 0.009 176.422 176.300 0.187 0.000 1.074 18 R CA -0.234 56.017 56.100 0.252 0.000 1.076 18 R CB 1.128 31.562 30.300 0.223 0.000 0.993 18 R HN 0.607 nan 8.270 nan 0.000 0.459 19 S N 0.814 116.635 115.700 0.202 0.000 2.562 19 S HA -0.010 4.460 4.470 0.000 0.000 0.281 19 S C 1.099 175.748 174.600 0.081 0.000 1.333 19 S CA -0.356 57.861 58.200 0.029 0.000 1.052 19 S CB 1.022 64.102 63.200 -0.200 0.000 0.884 19 S HN 0.594 nan 8.310 nan 0.000 0.506 20 T N 3.535 118.109 114.554 0.034 0.000 2.812 20 T HA 0.052 4.402 4.350 0.000 0.000 0.264 20 T C 0.404 175.128 174.700 0.040 0.000 1.042 20 T CA 0.910 63.038 62.100 0.046 0.000 1.140 20 T CB -0.007 68.876 68.868 0.027 0.000 0.870 20 T HN 0.531 nan 8.240 nan 0.000 0.445 21 S N 0.847 116.545 115.700 -0.003 0.000 2.449 21 S HA 0.277 4.747 4.470 0.000 0.000 0.310 21 S C 0.747 175.310 174.600 -0.063 0.000 1.096 21 S CA -0.654 57.539 58.200 -0.011 0.000 1.095 21 S CB 2.254 65.441 63.200 -0.021 0.000 1.007 21 S HN 0.411 nan 8.310 nan 0.000 0.474 22 E N 2.464 122.649 120.200 -0.025 0.000 2.274 22 E HA -0.061 4.289 4.350 0.000 0.000 0.194 22 E C -0.103 176.433 176.600 -0.107 0.000 0.996 22 E CA 0.680 57.031 56.400 -0.082 0.000 0.840 22 E CB 0.262 29.999 29.700 0.062 0.000 0.772 22 E HN 0.496 nan 8.360 nan 0.000 0.491 23 T N 3.388 117.899 114.554 -0.072 0.000 2.749 23 T HA 0.222 4.572 4.350 0.000 0.000 0.295 23 T C -2.486 172.128 174.700 -0.144 0.000 0.936 23 T CA -1.453 60.589 62.100 -0.096 0.000 1.060 23 T CB 1.403 70.245 68.868 -0.044 0.000 0.904 23 T HN 0.052 nan 8.240 nan 0.000 0.500 24 P HA 0.158 nan 4.420 nan 0.000 0.267 24 P C -0.423 176.696 177.300 -0.302 0.000 1.200 24 P CA -0.312 62.603 63.100 -0.307 0.000 0.772 24 P CB 0.499 31.933 31.700 -0.443 0.000 0.855 25 R N 3.021 123.349 120.500 -0.287 0.000 2.412 25 R HA 0.340 4.680 4.340 0.000 0.000 0.304 25 R C -0.426 175.741 176.300 -0.222 0.000 1.066 25 R CA -0.650 55.342 56.100 -0.181 0.000 0.923 25 R CB -0.054 30.210 30.300 -0.060 0.000 1.156 25 R HN 0.461 nan 8.270 nan 0.000 0.513 26 F N 1.977 121.803 119.950 -0.208 0.000 2.607 26 F HA -0.087 4.440 4.527 0.000 0.000 0.374 26 F C 1.864 177.444 175.800 -0.367 0.000 1.104 26 F CA 0.551 58.301 58.000 -0.416 0.000 1.296 26 F CB 0.608 39.062 39.000 -0.911 0.000 1.085 26 F HN 0.545 nan 8.300 nan 0.000 0.584 27 N N 0.143 118.783 118.700 -0.100 0.000 2.234 27 N HA 0.196 4.936 4.740 0.000 0.000 0.227 27 N C -0.581 174.841 175.510 -0.146 0.000 1.151 27 N CA -0.225 52.769 53.050 -0.092 0.000 0.865 27 N CB 0.718 39.173 38.487 -0.054 0.000 1.066 27 N HN 0.363 nan 8.380 nan 0.000 0.515 28 S N -0.668 114.826 115.700 -0.342 0.000 2.558 28 S HA 0.485 4.955 4.470 0.000 0.000 0.277 28 S C -2.212 172.014 174.600 -0.622 0.000 1.143 28 S CA -0.796 57.219 58.200 -0.308 0.000 0.865 28 S CB 0.545 63.654 63.200 -0.151 0.000 1.102 28 S HN 0.363 nan 8.310 nan 0.000 0.454 29 W N 1.939 123.200 121.300 -0.065 0.000 2.962 29 W HA 0.585 5.245 4.660 0.000 0.000 0.341 29 W C -2.444 174.024 176.519 -0.085 0.000 1.155 29 W CA -1.662 55.618 57.345 -0.108 0.000 1.165 29 W CB 0.190 29.595 29.460 -0.091 0.000 1.435 29 W HN 0.485 nan 8.180 nan 0.000 0.546 30 P HA 0.073 nan 4.420 nan 0.000 0.272 30 P C -0.169 177.174 177.300 0.072 0.000 1.248 30 P CA -0.187 62.965 63.100 0.085 0.000 0.799 30 P CB 0.451 32.190 31.700 0.065 0.000 0.997 31 S N -0.649 115.072 115.700 0.035 0.000 2.646 31 S HA 0.282 4.752 4.470 0.000 0.000 0.276 31 S C -0.346 174.254 174.600 0.001 0.000 1.222 31 S CA -0.812 57.399 58.200 0.018 0.000 1.014 31 S CB 0.465 63.672 63.200 0.011 0.000 0.991 31 S HN 0.244 nan 8.310 nan 0.000 0.533 32 D N 1.788 122.182 120.400 -0.009 0.000 2.343 32 D HA 0.352 4.992 4.640 0.000 0.000 0.255 32 D C -0.009 176.277 176.300 -0.024 0.000 1.187 32 D CA 0.071 54.057 54.000 -0.024 0.000 0.875 32 D CB 1.026 41.808 40.800 -0.029 0.000 1.136 32 D HN 0.604 nan 8.370 nan 0.000 0.469 33 D N 0.876 121.257 120.400 -0.031 0.000 2.614 33 D HA 0.065 4.705 4.640 0.000 0.000 0.129 33 D C 1.183 177.458 176.300 -0.042 0.000 1.441 33 D CA -0.275 53.707 54.000 -0.030 0.000 1.519 33 D CB -0.468 40.319 40.800 -0.023 0.000 1.929 33 D HN 0.402 nan 8.370 nan 0.000 0.204 34 G N 1.164 109.935 108.800 -0.049 0.000 2.597 34 G HA2 0.048 4.008 3.960 0.000 0.000 0.283 34 G HA3 0.048 4.008 3.960 0.000 0.000 0.283 34 G C 0.201 175.051 174.900 -0.084 0.000 1.319 34 G CA -0.062 45.001 45.100 -0.063 0.000 1.054 34 G HN 0.148 nan 8.290 nan 0.000 0.583 35 Q N 0.117 119.854 119.800 -0.106 0.000 2.524 35 Q HA 0.152 4.492 4.340 0.000 0.000 0.246 35 Q C -2.105 173.781 176.000 -0.190 0.000 1.063 35 Q CA -1.039 54.674 55.803 -0.150 0.000 0.945 35 Q CB -0.144 28.489 28.738 -0.176 0.000 1.292 35 Q HN 0.248 nan 8.270 nan 0.000 0.518 36 P HA 0.104 nan 4.420 nan 0.000 0.269 36 P C -0.648 176.494 177.300 -0.264 0.000 1.217 36 P CA 0.273 63.230 63.100 -0.239 0.000 0.783 36 P CB 0.463 32.002 31.700 -0.267 0.000 0.898 37 G N -0.727 108.068 108.800 -0.008 0.000 2.404 37 G HA2 0.326 4.286 3.960 0.000 0.000 0.298 37 G HA3 0.326 4.286 3.960 0.000 0.000 0.298 37 G C -1.411 173.503 174.900 0.023 0.000 1.577 37 G CA -0.663 44.485 45.100 0.079 0.000 0.847 37 G HN 0.324 nan 8.290 nan 0.000 0.598 38 V N 0.936 120.860 119.914 0.016 0.000 2.585 38 V HA 0.143 4.263 4.120 0.000 0.000 0.296 38 V C 0.887 176.966 176.094 -0.025 0.000 1.035 38 V CA 0.368 62.652 62.300 -0.028 0.000 1.084 38 V CB 1.178 33.009 31.823 0.015 0.000 0.953 38 V HN 0.731 nan 8.190 nan 0.000 0.483 39 Q N 3.380 123.150 119.800 -0.049 0.000 2.579 39 Q HA 0.504 4.844 4.340 0.000 0.000 0.344 39 Q C 0.586 176.738 176.000 0.253 0.000 0.997 39 Q CA 0.098 55.920 55.803 0.032 0.000 0.991 39 Q CB 0.792 29.544 28.738 0.023 0.000 1.279 39 Q HN 1.032 nan 8.270 nan 0.000 0.420 40 G N 0.018 109.001 108.800 0.306 0.000 2.340 40 G HA2 0.301 4.261 3.960 0.000 0.000 0.300 40 G HA3 0.301 4.261 3.960 0.000 0.000 0.300 40 G C -2.083 173.216 174.900 0.665 0.000 1.488 40 G CA -0.733 44.706 45.100 0.564 0.000 0.878 40 G HN 0.126 nan 8.290 nan 0.000 0.618 41 F N -0.072 120.210 119.950 0.554 0.000 3.129 41 F HA 0.919 5.446 4.527 0.000 0.000 0.326 41 F C -0.472 175.568 175.800 0.400 0.000 1.202 41 F CA 0.224 58.468 58.000 0.405 0.000 0.929 41 F CB 1.573 40.792 39.000 0.365 0.000 1.473 41 F HN 1.527 nan 8.300 nan 0.000 0.512 42 A N 0.270 123.039 122.820 -0.085 0.000 2.608 42 A HA 0.797 5.117 4.320 0.000 0.000 0.292 42 A C -1.215 176.384 177.584 0.025 0.000 1.066 42 A CA -0.044 52.000 52.037 0.011 0.000 0.676 42 A CB 1.194 20.064 19.000 -0.217 0.000 1.277 42 A HN 1.670 nan 8.150 nan 0.000 0.413 43 G N -1.115 107.675 108.800 -0.018 0.000 2.606 43 G HA2 0.600 4.560 3.960 0.000 0.000 0.300 43 G HA3 0.600 4.560 3.960 0.000 0.000 0.300 43 G C -2.173 172.544 174.900 -0.305 0.000 1.360 43 G CA -0.468 44.626 45.100 -0.010 0.000 0.783 43 G HN 0.706 nan 8.290 nan 0.000 0.484 44 Y N 0.565 120.914 120.300 0.081 0.000 2.341 44 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 44 Y C 0.727 176.612 175.900 -0.026 0.000 0.965 44 Y CA -0.716 57.410 58.100 0.042 0.000 1.108 44 Y CB 2.146 40.664 38.460 0.097 0.000 1.180 44 Y HN 0.487 nan 8.280 nan 0.000 0.458 45 K N 1.836 122.250 120.400 0.024 0.000 2.448 45 K HA 0.316 4.636 4.320 0.000 0.000 0.278 45 K C 0.245 176.593 176.600 -0.420 0.000 1.009 45 K CA 0.666 56.864 56.287 -0.148 0.000 0.995 45 K CB 0.650 33.073 32.500 -0.129 0.000 0.917 45 K HN 0.922 nan 8.250 nan 0.000 0.481 46 A N 3.419 125.797 122.820 -0.735 0.000 1.988 46 A HA 0.436 4.756 4.320 0.000 0.000 0.201 46 A C 0.682 177.557 177.584 -1.182 0.000 1.410 46 A CA 0.934 52.000 52.037 -1.619 0.000 0.832 46 A CB 0.281 18.346 19.000 -1.559 0.000 0.981 46 A HN 0.886 nan 8.150 nan 0.000 0.492 47 G N -1.679 106.649 108.800 -0.786 0.000 2.336 47 G HA2 0.455 4.415 3.960 0.000 0.000 0.286 47 G HA3 0.455 4.415 3.960 0.000 0.000 0.286 47 G C -1.316 173.546 174.900 -0.064 0.000 1.269 47 G CA -0.464 44.466 45.100 -0.283 0.000 0.873 47 G HN 0.227 nan 8.290 nan 0.000 0.494 48 M N 0.386 120.091 119.600 0.174 0.000 2.619 48 M HA 0.743 5.223 4.480 0.000 0.000 0.297 48 M C 0.026 176.442 176.300 0.193 0.000 1.229 48 M CA -0.674 54.713 55.300 0.145 0.000 0.860 48 M CB 2.802 35.449 32.600 0.079 0.000 1.741 48 M HN 1.091 nan 8.290 nan 0.000 0.462 49 T N -2.867 111.762 114.554 0.125 0.000 2.711 49 T HA 0.588 4.938 4.350 0.000 0.000 0.302 49 T C -1.351 173.408 174.700 0.099 0.000 1.373 49 T CA -0.999 61.143 62.100 0.069 0.000 1.000 49 T CB 1.654 70.488 68.868 -0.056 0.000 1.483 49 T HN 0.832 nan 8.240 nan 0.000 0.499 50 H N -1.033 118.029 119.070 -0.014 0.000 2.797 50 H HA 0.886 5.442 4.556 0.000 0.000 0.362 50 H C -1.279 174.030 175.328 -0.032 0.000 1.183 50 H CA -1.220 54.829 56.048 0.000 0.000 1.197 50 H CB 1.426 31.207 29.762 0.033 0.000 1.835 50 H HN 0.722 nan 8.280 nan 0.000 0.567 51 V N 1.054 121.010 119.914 0.071 0.000 2.971 51 V HA 0.412 4.532 4.120 0.000 0.000 0.309 51 V C -1.229 174.941 176.094 0.127 0.000 1.130 51 V CA -0.723 61.575 62.300 -0.004 0.000 0.964 51 V CB 2.103 33.913 31.823 -0.022 0.000 1.029 51 V HN 0.646 nan 8.190 nan 0.000 0.427 52 V N 7.001 127.014 119.914 0.165 0.000 2.370 52 V HA 0.549 4.669 4.120 0.000 0.000 0.279 52 V C -0.302 175.858 176.094 0.111 0.000 1.029 52 V CA -0.401 62.003 62.300 0.174 0.000 0.870 52 V CB 1.042 32.996 31.823 0.218 0.000 0.984 52 V HN 0.676 nan 8.190 nan 0.000 0.451 53 L N 4.798 126.071 121.223 0.083 0.000 2.319 53 L HA 0.598 4.938 4.340 0.000 0.000 0.267 53 L C -0.081 176.819 176.870 0.050 0.000 1.011 53 L CA -0.457 54.419 54.840 0.059 0.000 0.818 53 L CB 2.132 44.220 42.059 0.048 0.000 1.316 53 L HN 0.363 nan 8.230 nan 0.000 0.432 54 V N 2.627 122.565 119.914 0.040 0.000 2.385 54 V HA 0.203 4.323 4.120 0.000 0.000 0.269 54 V C 0.503 176.615 176.094 0.030 0.000 1.043 54 V CA -0.823 61.497 62.300 0.033 0.000 0.906 54 V CB 0.810 32.650 31.823 0.027 0.000 0.995 54 V HN 0.755 nan 8.190 nan 0.000 0.467 55 N N 4.160 122.878 118.700 0.030 0.000 2.138 55 N HA -0.137 4.603 4.740 0.000 0.000 0.271 55 N C 0.592 176.118 175.510 0.027 0.000 1.272 55 N CA 0.791 53.859 53.050 0.030 0.000 0.819 55 N CB 0.690 39.194 38.487 0.028 0.000 1.052 55 N HN 0.782 nan 8.380 nan 0.000 0.479 56 D N 1.986 122.404 120.400 0.030 0.000 2.463 56 D HA -0.042 4.598 4.640 0.000 0.000 0.237 56 D C -0.289 176.031 176.300 0.032 0.000 1.013 56 D CA 0.094 54.110 54.000 0.028 0.000 0.910 56 D CB 0.304 41.119 40.800 0.025 0.000 1.080 56 D HN 0.676 nan 8.370 nan 0.000 0.498 57 E N 2.574 122.798 120.200 0.040 0.000 2.614 57 E HA -0.054 4.296 4.350 0.000 0.000 0.245 57 E C -1.625 174.994 176.600 0.032 0.000 1.039 57 E CA -1.053 55.373 56.400 0.043 0.000 0.948 57 E CB 1.152 30.880 29.700 0.046 0.000 0.937 57 E HN 0.127 nan 8.360 nan 0.000 0.498 58 P HA -0.093 nan 4.420 nan 0.000 0.234 58 P C -0.046 177.267 177.300 0.022 0.000 1.167 58 P CA 0.776 63.891 63.100 0.024 0.000 0.763 58 P CB 0.389 32.103 31.700 0.023 0.000 0.835 59 N N -0.752 117.963 118.700 0.024 0.000 2.187 59 N HA 0.037 4.777 4.740 0.000 0.000 0.212 59 N C 0.178 175.700 175.510 0.020 0.000 1.152 59 N CA 0.134 53.196 53.050 0.020 0.000 0.872 59 N CB 0.623 39.122 38.487 0.020 0.000 1.025 59 N HN 0.048 nan 8.380 nan 0.000 0.514 60 S N 1.332 117.045 115.700 0.022 0.000 2.525 60 S HA 0.369 4.839 4.470 0.000 0.000 0.278 60 S C -1.774 172.836 174.600 0.018 0.000 1.234 60 S CA -1.366 56.846 58.200 0.021 0.000 1.058 60 S CB 1.560 64.775 63.200 0.025 0.000 0.983 60 S HN -0.118 nan 8.310 nan 0.000 0.495 61 P HA 0.068 nan 4.420 nan 0.000 0.231 61 P C 0.506 177.814 177.300 0.014 0.000 1.158 61 P CA 0.750 63.858 63.100 0.013 0.000 0.763 61 P CB 0.113 31.820 31.700 0.012 0.000 0.805 62 R N -0.816 119.694 120.500 0.016 0.000 2.397 62 R HA 0.109 4.449 4.340 0.000 0.000 0.241 62 R C 0.504 176.815 176.300 0.018 0.000 0.914 62 R CA -0.263 55.847 56.100 0.017 0.000 1.071 62 R CB 0.067 30.378 30.300 0.019 0.000 1.116 62 R HN 0.267 nan 8.270 nan 0.000 0.524 63 E N 1.069 121.280 120.200 0.019 0.000 2.868 63 E HA -0.146 4.204 4.350 0.000 0.000 0.246 63 E C 0.574 177.184 176.600 0.017 0.000 0.962 63 E CA 1.120 57.531 56.400 0.019 0.000 0.955 63 E CB 0.056 29.767 29.700 0.018 0.000 0.903 63 E HN 0.489 nan 8.360 nan 0.000 0.524 64 G N 3.665 112.476 108.800 0.019 0.000 2.159 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.227 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.227 64 G C 0.122 175.033 174.900 0.018 0.000 0.986 64 G CA 0.223 45.334 45.100 0.017 0.000 0.651 64 G HN 0.480 nan 8.290 nan 0.000 0.523 65 M N 0.592 120.204 119.600 0.020 0.000 2.654 65 M HA 0.471 4.951 4.480 0.000 0.000 0.310 65 M C 0.114 176.429 176.300 0.025 0.000 1.211 65 M CA -0.943 54.368 55.300 0.020 0.000 0.947 65 M CB 1.109 33.720 32.600 0.017 0.000 1.647 65 M HN -0.024 nan 8.290 nan 0.000 0.481 66 E N 2.005 122.221 120.200 0.026 0.000 2.413 66 E HA 0.088 4.438 4.350 0.000 0.000 0.263 66 E C -0.954 175.669 176.600 0.038 0.000 1.015 66 E CA 0.524 56.945 56.400 0.034 0.000 0.916 66 E CB 0.637 30.355 29.700 0.030 0.000 0.947 66 E HN 0.488 nan 8.360 nan 0.000 0.440 67 E N 0.793 121.023 120.200 0.050 0.000 2.307 67 E HA 0.176 4.526 4.350 0.000 0.000 0.280 67 E C -1.454 175.188 176.600 0.071 0.000 0.900 67 E CA -0.290 56.141 56.400 0.051 0.000 0.790 67 E CB 1.324 31.051 29.700 0.045 0.000 1.261 67 E HN 0.218 nan 8.360 nan 0.000 0.405 68 T N 2.443 117.040 114.554 0.072 0.000 2.832 68 T HA 0.380 4.730 4.350 0.000 0.000 0.296 68 T C -0.561 174.189 174.700 0.084 0.000 0.968 68 T CA -0.278 61.885 62.100 0.104 0.000 1.107 68 T CB 0.844 69.761 68.868 0.082 0.000 0.916 68 T HN 0.150 nan 8.240 nan 0.000 0.517 69 V N 6.662 126.642 119.914 0.110 0.000 2.638 69 V HA 0.398 4.518 4.120 0.000 0.000 0.306 69 V C -2.401 173.760 176.094 0.110 0.000 1.052 69 V CA -2.303 60.050 62.300 0.087 0.000 0.885 69 V CB 2.099 33.965 31.823 0.072 0.000 0.999 69 V HN 0.669 nan 8.190 nan 0.000 0.424 70 P HA 0.377 nan 4.420 nan 0.000 0.275 70 P C -1.057 176.287 177.300 0.074 0.000 1.227 70 P CA -0.139 63.015 63.100 0.090 0.000 0.781 70 P CB 1.082 32.814 31.700 0.054 0.000 0.906 71 V N 3.067 123.024 119.914 0.072 0.000 2.760 71 V HA 0.327 4.447 4.120 0.000 0.000 0.309 71 V C -0.316 175.801 176.094 0.038 0.000 1.077 71 V CA -0.350 61.979 62.300 0.049 0.000 0.910 71 V CB 2.586 34.430 31.823 0.035 0.000 1.008 71 V HN 0.452 nan 8.190 nan 0.000 0.424 72 T N 4.329 118.897 114.554 0.024 0.000 2.767 72 T HA 0.457 4.807 4.350 0.000 0.000 0.288 72 T C -0.234 174.449 174.700 -0.028 0.000 0.963 72 T CA -0.241 61.854 62.100 -0.008 0.000 1.019 72 T CB 1.319 70.176 68.868 -0.018 0.000 0.923 72 T HN 0.357 nan 8.240 nan 0.000 0.468 73 V N 5.739 125.591 119.914 -0.103 0.000 2.432 73 V HA 0.395 4.515 4.120 0.000 0.000 0.271 73 V C 0.120 176.097 176.094 -0.194 0.000 1.046 73 V CA -0.396 61.808 62.300 -0.160 0.000 0.945 73 V CB 0.454 32.109 31.823 -0.279 0.000 0.992 73 V HN 0.763 nan 8.190 nan 0.000 0.471 74 I N 4.279 124.833 120.570 -0.027 0.000 2.465 74 I HA 0.383 4.553 4.170 0.000 0.000 0.291 74 I C 0.109 176.302 176.117 0.126 0.000 1.014 74 I CA -0.557 60.767 61.300 0.039 0.000 1.093 74 I CB 2.134 40.249 38.000 0.193 0.000 1.267 74 I HN 0.568 nan 8.210 nan 0.000 0.431 75 E N 4.785 125.068 120.200 0.139 0.000 2.129 75 E HA 0.158 4.508 4.350 0.000 0.000 0.283 75 E C -0.237 176.511 176.600 0.246 0.000 1.080 75 E CA -0.136 56.393 56.400 0.214 0.000 0.867 75 E CB 0.773 30.622 29.700 0.248 0.000 1.056 75 E HN 0.544 nan 8.360 nan 0.000 0.404 76 T N 0.827 115.512 114.554 0.217 0.000 3.326 76 T HA 0.310 4.660 4.350 0.000 0.000 0.274 76 T C -2.471 172.391 174.700 0.270 0.000 1.608 76 T CA -2.074 60.187 62.100 0.268 0.000 1.433 76 T CB 0.137 69.112 68.868 0.178 0.000 1.034 76 T HN 0.101 nan 8.240 nan 0.000 0.694 77 P HA 0.258 nan 4.420 nan 0.000 0.272 77 P C -2.491 174.951 177.300 0.236 0.000 1.254 77 P CA -1.186 62.020 63.100 0.177 0.000 0.795 77 P CB -0.400 31.387 31.700 0.145 0.000 1.022 78 P HA 0.173 nan 4.420 nan 0.000 0.272 78 P C -0.254 177.064 177.300 0.030 0.000 1.223 78 P CA 0.601 63.797 63.100 0.160 0.000 0.784 78 P CB 0.366 32.111 31.700 0.076 0.000 0.923 79 M N 1.599 121.125 119.600 -0.123 0.000 2.861 79 M HA 0.494 4.974 4.480 0.000 0.000 0.294 79 M C 0.084 176.268 176.300 -0.194 0.000 1.185 79 M CA -0.819 54.278 55.300 -0.339 0.000 0.809 79 M CB 1.467 33.677 32.600 -0.649 0.000 1.722 79 M HN 0.019 nan 8.290 nan 0.000 0.496 80 R N 0.781 121.146 120.500 -0.225 0.000 2.467 80 R HA 0.462 4.802 4.340 0.000 0.000 0.299 80 R C -1.225 175.117 176.300 0.070 0.000 1.120 80 R CA -0.570 55.498 56.100 -0.054 0.000 0.940 80 R CB 1.017 31.203 30.300 -0.191 0.000 1.161 80 R HN 0.788 nan 8.270 nan 0.000 0.506 81 A N 2.727 125.630 122.820 0.139 0.000 2.489 81 A HA 0.094 4.414 4.320 0.000 0.000 0.289 81 A C 1.179 178.713 177.584 -0.084 0.000 1.216 81 A CA -0.132 51.869 52.037 -0.060 0.000 0.883 81 A CB 0.196 19.000 19.000 -0.327 0.000 1.110 81 A HN 0.511 nan 8.150 nan 0.000 0.523 82 V N 2.033 121.904 119.914 -0.072 0.000 3.406 82 V HA 0.406 4.526 4.120 0.000 0.000 0.263 82 V C 1.036 176.827 176.094 -0.503 0.000 1.172 82 V CA 1.799 64.019 62.300 -0.133 0.000 1.140 82 V CB -0.484 31.395 31.823 0.093 0.000 0.784 82 V HN 1.152 nan 8.190 nan 0.000 0.467 83 A N -0.457 122.024 122.820 -0.564 0.000 2.586 83 A HA 0.648 4.968 4.320 0.000 0.000 0.290 83 A C -1.811 175.539 177.584 -0.389 0.000 1.086 83 A CA -0.391 51.202 52.037 -0.741 0.000 0.665 83 A CB 1.482 19.518 19.000 -1.607 0.000 1.279 83 A HN 0.002 nan 8.150 nan 0.000 0.423 84 L N 1.639 122.693 121.223 -0.281 0.000 2.353 84 L HA 0.550 4.890 4.340 0.000 0.000 0.270 84 L C -0.133 176.693 176.870 -0.074 0.000 1.003 84 L CA -0.252 54.503 54.840 -0.141 0.000 0.862 84 L CB 0.693 42.694 42.059 -0.095 0.000 1.221 84 L HN 0.947 nan 8.230 nan 0.000 0.430 85 R N 3.972 124.442 120.500 -0.049 0.000 2.404 85 R HA 0.759 5.099 4.340 0.000 0.000 0.291 85 R C -0.927 175.376 176.300 0.006 0.000 1.025 85 R CA -0.225 55.861 56.100 -0.023 0.000 0.991 85 R CB 1.515 31.804 30.300 -0.019 0.000 1.053 85 R HN 0.743 nan 8.270 nan 0.000 0.479 86 A N 4.067 126.859 122.820 -0.046 0.000 2.342 86 A HA 0.506 4.826 4.320 0.000 0.000 0.323 86 A C -1.709 175.828 177.584 -0.078 0.000 1.125 86 A CA -0.589 51.456 52.037 0.014 0.000 0.785 86 A CB 0.838 19.848 19.000 0.017 0.000 1.221 86 A HN 0.706 nan 8.150 nan 0.000 0.463 87 Y N 0.781 121.083 120.300 0.003 0.000 2.387 87 Y HA 0.469 5.019 4.550 0.000 0.000 0.336 87 Y C 0.669 176.577 175.900 0.015 0.000 1.067 87 Y CA -0.475 57.635 58.100 0.017 0.000 1.114 87 Y CB 1.676 40.145 38.460 0.015 0.000 1.208 87 Y HN 0.820 nan 8.280 nan 0.000 0.458 88 E N 0.963 121.251 120.200 0.146 0.000 2.221 88 E HA 0.395 4.745 4.350 0.000 0.000 0.268 88 E C -1.471 175.194 176.600 0.108 0.000 0.933 88 E CA -1.073 55.388 56.400 0.101 0.000 0.809 88 E CB 1.426 31.166 29.700 0.068 0.000 1.190 88 E HN 0.365 nan 8.360 nan 0.000 0.406 89 D N 2.285 122.731 120.400 0.076 0.000 2.295 89 D HA 0.192 4.832 4.640 0.000 0.000 0.248 89 D C -0.378 175.949 176.300 0.045 0.000 1.154 89 D CA 0.141 54.177 54.000 0.060 0.000 0.857 89 D CB 1.563 42.385 40.800 0.036 0.000 1.117 89 D HN 0.586 nan 8.370 nan 0.000 0.468 90 T N -0.985 113.597 114.554 0.046 0.000 2.916 90 T HA 0.456 4.806 4.350 0.000 0.000 0.292 90 T C -2.206 172.444 174.700 -0.083 0.000 1.064 90 T CA -2.010 60.101 62.100 0.019 0.000 1.011 90 T CB 2.046 70.979 68.868 0.109 0.000 1.152 90 T HN -0.160 nan 8.240 nan 0.000 0.510 91 P HA 0.009 nan 4.420 nan 0.000 0.224 91 P C -0.232 176.677 177.300 -0.652 0.000 1.142 91 P CA 1.040 63.830 63.100 -0.518 0.000 0.778 91 P CB -0.268 30.981 31.700 -0.753 0.000 0.764 92 Y N -1.581 118.739 120.300 0.032 0.000 2.734 92 Y HA 0.496 5.046 4.550 0.000 0.000 0.278 92 Y C 1.529 177.454 175.900 0.042 0.000 1.108 92 Y CA -0.207 57.913 58.100 0.034 0.000 1.211 92 Y CB 0.041 38.521 38.460 0.033 0.000 1.182 92 Y HN -0.065 nan 8.280 nan 0.000 0.547 93 G N 0.640 109.498 108.800 0.096 0.000 2.615 93 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 93 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 93 G C -0.775 174.195 174.900 0.117 0.000 1.339 93 G CA -1.022 44.135 45.100 0.094 0.000 0.884 93 G HN 0.231 nan 8.290 nan 0.000 0.559 94 Q N 0.262 120.139 119.800 0.129 0.000 2.261 94 Q HA 0.602 4.943 4.340 0.000 0.000 0.252 94 Q C 0.312 176.475 176.000 0.272 0.000 0.915 94 Q CA -0.021 55.898 55.803 0.194 0.000 0.915 94 Q CB 1.196 30.033 28.738 0.164 0.000 1.204 94 Q HN 0.498 nan 8.270 nan 0.000 0.421 95 R N 2.467 123.124 120.500 0.262 0.000 2.628 95 R HA 0.407 4.747 4.340 0.000 0.000 0.288 95 R C -2.696 173.602 176.300 -0.002 0.000 0.980 95 R CA -2.291 53.908 56.100 0.165 0.000 0.891 95 R CB 1.624 31.989 30.300 0.109 0.000 1.188 95 R HN 0.387 nan 8.270 nan 0.000 0.450 96 P HA -0.046 nan 4.420 nan 0.000 0.262 96 P C 0.034 177.208 177.300 -0.211 0.000 1.182 96 P CA 0.309 63.111 63.100 -0.497 0.000 0.761 96 P CB 0.722 32.209 31.700 -0.354 0.000 0.795 97 L N 2.671 123.781 121.223 -0.189 0.000 2.265 97 L HA 0.177 4.517 4.340 0.000 0.000 0.195 97 L C 0.567 177.416 176.870 -0.035 0.000 1.083 97 L CA 1.280 56.082 54.840 -0.064 0.000 0.798 97 L CB 0.228 42.273 42.059 -0.025 0.000 0.989 97 L HN 0.503 nan 8.230 nan 0.000 0.472 98 T N -3.255 111.279 114.554 -0.033 0.000 2.677 98 T HA 0.422 4.772 4.350 0.000 0.000 0.305 98 T C -1.336 173.400 174.700 0.059 0.000 1.569 98 T CA -0.937 61.183 62.100 0.033 0.000 0.984 98 T CB 2.213 71.121 68.868 0.066 0.000 1.629 98 T HN 0.073 nan 8.240 nan 0.000 0.494 99 E N -0.310 119.987 120.200 0.162 0.000 2.356 99 E HA 0.629 4.979 4.350 0.000 0.000 0.275 99 E C -1.546 175.264 176.600 0.351 0.000 0.904 99 E CA -1.069 55.457 56.400 0.211 0.000 0.757 99 E CB 2.891 32.794 29.700 0.338 0.000 1.232 99 E HN 0.481 nan 8.360 nan 0.000 0.442 100 V N 2.308 122.358 119.914 0.226 0.000 2.357 100 V HA 0.370 4.490 4.120 0.000 0.000 0.284 100 V C -0.940 175.282 176.094 0.214 0.000 1.018 100 V CA -0.741 61.748 62.300 0.315 0.000 0.841 100 V CB 0.142 32.039 31.823 0.123 0.000 0.991 100 V HN 0.591 nan 8.190 nan 0.000 0.437 101 W N 2.682 124.163 121.300 0.302 0.000 2.481 101 W HA 0.704 5.364 4.660 0.000 0.000 0.369 101 W C 0.979 177.602 176.519 0.174 0.000 1.235 101 W CA -0.303 57.145 57.345 0.172 0.000 1.344 101 W CB 1.229 30.698 29.460 0.016 0.000 1.360 101 W HN 0.641 nan 8.180 nan 0.000 0.658 102 T N -2.805 111.922 114.554 0.289 0.000 2.855 102 T HA 0.378 4.728 4.350 0.000 0.000 0.275 102 T C -0.058 174.553 174.700 -0.149 0.000 1.022 102 T CA -0.330 61.761 62.100 -0.015 0.000 0.977 102 T CB 1.090 69.825 68.868 -0.223 0.000 1.559 102 T HN 0.399 nan 8.240 nan 0.000 0.600 103 D N -0.703 119.472 120.400 -0.375 0.000 2.434 103 D HA 0.112 4.752 4.640 0.000 0.000 0.288 103 D C 0.003 176.003 176.300 -0.499 0.000 1.083 103 D CA 0.059 53.892 54.000 -0.279 0.000 0.903 103 D CB 0.446 41.213 40.800 -0.055 0.000 1.476 103 D HN 0.595 nan 8.370 nan 0.000 0.502 104 E N 0.872 120.796 120.200 -0.460 0.000 2.070 104 E HA 0.288 4.638 4.350 0.000 0.000 0.282 104 E C -0.856 175.530 176.600 -0.356 0.000 1.104 104 E CA -0.008 56.232 56.400 -0.267 0.000 0.876 104 E CB 0.501 30.131 29.700 -0.117 0.000 1.055 104 E HN 0.016 nan 8.360 nan 0.000 0.401 105 F N 1.036 121.063 119.950 0.129 0.000 2.522 105 F HA 0.171 4.698 4.527 0.000 0.000 0.324 105 F C 0.858 176.756 175.800 0.163 0.000 1.077 105 F CA -1.105 56.999 58.000 0.173 0.000 0.944 105 F CB 1.039 40.128 39.000 0.149 0.000 1.175 105 F HN 0.426 nan 8.300 nan 0.000 0.468 106 H N 1.481 120.761 119.070 0.350 0.000 2.972 106 H HA -0.047 4.509 4.556 0.000 0.000 0.343 106 H C 1.314 176.751 175.328 0.183 0.000 1.054 106 H CA 0.859 57.059 56.048 0.253 0.000 1.412 106 H CB 1.403 31.370 29.762 0.342 0.000 1.385 106 H HN 0.844 nan 8.280 nan 0.000 0.600 107 S N 2.859 118.259 115.700 -0.500 0.000 2.441 107 S HA -0.205 4.265 4.470 0.000 0.000 0.242 107 S C 0.959 175.537 174.600 -0.037 0.000 1.018 107 S CA 1.841 59.897 58.200 -0.240 0.000 0.988 107 S CB -0.044 62.983 63.200 -0.289 0.000 0.778 107 S HN 0.794 nan 8.310 nan 0.000 0.498 108 E N -0.381 119.924 120.200 0.176 0.000 2.660 108 E HA 0.325 4.675 4.350 0.000 0.000 0.216 108 E C 0.952 177.642 176.600 0.150 0.000 0.986 108 E CA -0.228 56.290 56.400 0.196 0.000 1.037 108 E CB 0.344 30.183 29.700 0.233 0.000 1.041 108 E HN 0.311 nan 8.360 nan 0.000 0.480 109 L N 2.193 123.498 121.223 0.137 0.000 2.349 109 L HA -0.144 4.196 4.340 0.000 0.000 0.220 109 L C 1.467 178.301 176.870 -0.060 0.000 1.130 109 L CA 1.698 56.512 54.840 -0.044 0.000 0.791 109 L CB -0.174 41.831 42.059 -0.089 0.000 0.918 109 L HN 0.171 nan 8.230 nan 0.000 0.444 110 D N -1.632 118.748 120.400 -0.034 0.000 2.338 110 D HA -0.149 4.491 4.640 0.000 0.000 0.239 110 D C 1.570 177.850 176.300 -0.033 0.000 1.095 110 D CA 0.147 54.114 54.000 -0.057 0.000 0.888 110 D CB -0.117 40.651 40.800 -0.053 0.000 0.899 110 D HN 0.405 nan 8.370 nan 0.000 0.525 111 R N -0.351 120.141 120.500 -0.014 0.000 2.312 111 R HA 0.112 4.452 4.340 0.000 0.000 0.205 111 R C 1.076 177.371 176.300 -0.008 0.000 0.904 111 R CA 0.569 56.667 56.100 -0.003 0.000 1.052 111 R CB 0.603 30.913 30.300 0.017 0.000 1.014 111 R HN 0.165 nan 8.270 nan 0.000 0.503 112 T N -0.832 113.709 114.554 -0.021 0.000 3.075 112 T HA 0.266 4.616 4.350 0.000 0.000 0.251 112 T C 0.579 175.261 174.700 -0.030 0.000 0.979 112 T CA 0.016 62.107 62.100 -0.015 0.000 1.033 112 T CB 0.357 69.222 68.868 -0.004 0.000 1.104 112 T HN -0.075 nan 8.240 nan 0.000 0.473 113 L N 0.535 121.723 121.223 -0.057 0.000 2.260 113 L HA 0.693 5.033 4.340 0.000 0.000 0.265 113 L C -0.963 175.831 176.870 -0.127 0.000 1.015 113 L CA -1.244 53.545 54.840 -0.084 0.000 0.826 113 L CB 0.862 42.868 42.059 -0.088 0.000 1.373 113 L HN -0.168 nan 8.230 nan 0.000 0.450 114 D N 1.198 121.496 120.400 -0.170 0.000 2.493 114 D HA 0.280 4.920 4.640 0.000 0.000 0.235 114 D C -0.357 175.761 176.300 -0.304 0.000 1.117 114 D CA -0.159 53.725 54.000 -0.193 0.000 0.930 114 D CB 1.374 42.077 40.800 -0.163 0.000 1.010 114 D HN 0.116 nan 8.370 nan 0.000 0.514 115 V N 3.085 122.788 119.914 -0.351 0.000 2.752 115 V HA -0.061 4.059 4.120 0.000 0.000 0.306 115 V C -1.743 174.037 176.094 -0.524 0.000 1.099 115 V CA -0.634 61.315 62.300 -0.586 0.000 1.240 115 V CB -0.307 31.134 31.823 -0.636 0.000 0.887 115 V HN 0.321 nan 8.190 nan 0.000 0.499 116 P HA 0.173 nan 4.420 nan 0.000 0.267 116 P C 0.425 177.650 177.300 -0.124 0.000 1.205 116 P CA 0.048 62.932 63.100 -0.360 0.000 0.765 116 P CB 0.672 32.152 31.700 -0.366 0.000 0.828 117 E N 0.698 120.854 120.200 -0.073 0.000 2.244 117 E HA 0.046 4.396 4.350 0.000 0.000 0.196 117 E C -0.317 176.311 176.600 0.046 0.000 0.939 117 E CA 0.485 56.886 56.400 0.001 0.000 0.884 117 E CB 0.405 30.090 29.700 -0.024 0.000 0.850 117 E HN 0.519 nan 8.360 nan 0.000 0.481 118 D N 0.088 120.510 120.400 0.035 0.000 2.620 118 D HA 0.276 4.916 4.640 0.000 0.000 0.252 118 D C -1.212 175.162 176.300 0.123 0.000 1.207 118 D CA -0.238 53.802 54.000 0.067 0.000 0.884 118 D CB 1.666 42.486 40.800 0.033 0.000 1.262 118 D HN 0.028 nan 8.370 nan 0.000 0.552 119 H N 0.336 119.422 119.070 0.027 0.000 2.961 119 H HA 0.310 4.866 4.556 0.000 0.000 0.371 119 H C -1.775 173.586 175.328 0.055 0.000 1.190 119 H CA -0.647 55.423 56.048 0.036 0.000 1.138 119 H CB 1.964 31.769 29.762 0.071 0.000 1.816 119 H HN 0.068 nan 8.280 nan 0.000 0.551 120 D N 4.156 124.222 120.400 -0.557 0.000 2.458 120 D HA 0.258 4.898 4.640 0.000 0.000 0.258 120 D C -2.006 173.958 176.300 -0.559 0.000 1.134 120 D CA -2.202 51.560 54.000 -0.397 0.000 0.915 120 D CB 1.417 42.104 40.800 -0.188 0.000 1.028 120 D HN 0.377 nan 8.370 nan 0.000 0.508 121 P HA -0.033 nan 4.420 nan 0.000 0.225 121 P C 0.126 177.385 177.300 -0.068 0.000 1.148 121 P CA 0.945 63.954 63.100 -0.151 0.000 0.779 121 P CB 0.550 32.251 31.700 0.001 0.000 0.780 122 D N -1.010 119.344 120.400 -0.077 0.000 2.262 122 D HA 0.035 4.675 4.640 0.000 0.000 0.212 122 D C 2.062 178.344 176.300 -0.030 0.000 0.964 122 D CA 0.730 54.708 54.000 -0.036 0.000 0.875 122 D CB -0.748 40.035 40.800 -0.028 0.000 0.996 122 D HN -0.041 nan 8.370 nan 0.000 0.497 123 A N 1.301 124.092 122.820 -0.049 0.000 1.908 123 A HA -0.071 4.249 4.320 0.000 0.000 0.218 123 A C 2.258 179.839 177.584 -0.005 0.000 1.181 123 A CA 2.062 54.083 52.037 -0.026 0.000 0.627 123 A CB -1.012 17.968 19.000 -0.034 0.000 0.818 123 A HN 0.236 nan 8.150 nan 0.000 0.445 124 A N -0.372 122.444 122.820 -0.007 0.000 1.851 124 A HA -0.226 4.094 4.320 0.000 0.000 0.216 124 A C 2.058 179.667 177.584 0.041 0.000 1.195 124 A CA 1.931 53.995 52.037 0.045 0.000 0.622 124 A CB -0.765 18.299 19.000 0.106 0.000 0.831 124 A HN 0.666 nan 8.150 nan 0.000 0.444 125 E N -0.371 119.847 120.200 0.030 0.000 2.097 125 E HA -0.293 4.057 4.350 0.000 0.000 0.196 125 E C 2.045 178.661 176.600 0.028 0.000 1.000 125 E CA 1.632 58.049 56.400 0.029 0.000 0.804 125 E CB -0.189 29.522 29.700 0.019 0.000 0.740 125 E HN 0.751 nan 8.360 nan 0.000 0.454 126 E N 0.315 120.526 120.200 0.018 0.000 2.023 126 E HA -0.314 4.036 4.350 0.000 0.000 0.196 126 E C 2.236 178.851 176.600 0.026 0.000 1.003 126 E CA 1.635 58.045 56.400 0.018 0.000 0.809 126 E CB -0.161 29.544 29.700 0.009 0.000 0.755 126 E HN 0.301 nan 8.360 nan 0.000 0.449 127 Q N 0.346 120.162 119.800 0.026 0.000 2.133 127 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 127 Q C 2.216 178.240 176.000 0.040 0.000 0.991 127 Q CA 2.123 57.944 55.803 0.031 0.000 0.867 127 Q CB -0.152 28.605 28.738 0.032 0.000 0.911 127 Q HN 0.422 nan 8.270 nan 0.000 0.417 128 I N 0.096 120.692 120.570 0.043 0.000 2.113 128 I HA -0.319 3.851 4.170 0.000 0.000 0.238 128 I C 2.380 178.543 176.117 0.077 0.000 1.070 128 I CA 1.527 62.858 61.300 0.052 0.000 1.332 128 I CB -0.396 37.631 38.000 0.045 0.000 1.044 128 I HN 0.235 nan 8.210 nan 0.000 0.402 129 R N 0.740 121.285 120.500 0.075 0.000 2.159 129 R HA -0.174 4.166 4.340 0.000 0.000 0.237 129 R C 1.699 178.045 176.300 0.078 0.000 1.131 129 R CA 1.404 57.562 56.100 0.096 0.000 0.982 129 R CB -0.547 29.787 30.300 0.058 0.000 0.868 129 R HN 0.463 nan 8.270 nan 0.000 0.453 130 D N 1.114 121.546 120.400 0.054 0.000 2.097 130 D HA -0.081 4.559 4.640 0.000 0.000 0.197 130 D C 1.967 178.301 176.300 0.058 0.000 0.984 130 D CA 1.467 55.490 54.000 0.039 0.000 0.826 130 D CB -0.258 40.559 40.800 0.029 0.000 0.973 130 D HN 0.225 nan 8.370 nan 0.000 0.460 131 A N 0.839 123.702 122.820 0.072 0.000 1.940 131 A HA -0.258 4.062 4.320 0.000 0.000 0.219 131 A C 2.064 179.726 177.584 0.130 0.000 1.176 131 A CA 1.860 53.945 52.037 0.080 0.000 0.631 131 A CB -0.786 18.255 19.000 0.068 0.000 0.814 131 A HN 0.267 nan 8.150 nan 0.000 0.446 132 H N 0.007 119.086 119.070 0.016 0.000 2.326 132 H HA -0.022 4.534 4.556 0.000 0.000 0.301 132 H C 1.880 177.214 175.328 0.010 0.000 1.081 132 H CA 1.885 57.941 56.048 0.013 0.000 1.334 132 H CB -0.411 29.357 29.762 0.011 0.000 1.385 132 H HN 0.624 nan 8.280 nan 0.000 0.504 133 E N -0.128 120.073 120.200 0.001 0.000 2.097 133 E HA -0.178 4.172 4.350 0.000 0.000 0.196 133 E C 2.246 178.840 176.600 -0.009 0.000 1.000 133 E CA 1.092 57.444 56.400 -0.080 0.000 0.804 133 E CB -0.147 29.520 29.700 -0.054 0.000 0.740 133 E HN 0.564 nan 8.360 nan 0.000 0.454 134 A N 0.103 122.942 122.820 0.032 0.000 2.015 134 A HA 0.076 4.396 4.320 0.000 0.000 0.219 134 A C 1.788 179.402 177.584 0.049 0.000 1.163 134 A CA 1.164 53.222 52.037 0.034 0.000 0.646 134 A CB -0.407 18.616 19.000 0.037 0.000 0.806 134 A HN 0.380 nan 8.150 nan 0.000 0.448 135 G N -0.866 107.988 108.800 0.089 0.000 2.171 135 G HA2 -0.169 3.791 3.960 0.000 0.000 0.238 135 G HA3 -0.169 3.791 3.960 0.000 0.000 0.238 135 G C -0.059 174.882 174.900 0.069 0.000 1.039 135 G CA 0.416 45.574 45.100 0.097 0.000 0.759 135 G HN 0.443 nan 8.290 nan 0.000 0.501 136 D N -0.834 119.608 120.400 0.070 0.000 2.469 136 D HA 0.155 4.795 4.640 0.000 0.000 0.213 136 D C 1.092 177.424 176.300 0.053 0.000 1.135 136 D CA -0.347 53.685 54.000 0.053 0.000 0.834 136 D CB 0.693 41.522 40.800 0.048 0.000 1.009 136 D HN 0.422 nan 8.370 nan 0.000 0.507 137 L N 1.698 122.952 121.223 0.051 0.000 2.410 137 L HA 0.421 4.761 4.340 0.000 0.000 0.273 137 L C 0.597 177.477 176.870 0.017 0.000 1.152 137 L CA 0.303 55.159 54.840 0.027 0.000 0.855 137 L CB 0.890 42.931 42.059 -0.029 0.000 1.129 137 L HN -0.055 nan 8.230 nan 0.000 0.463 138 G N 3.306 112.138 108.800 0.054 0.000 2.454 138 G HA2 0.381 4.341 3.960 0.000 0.000 0.329 138 G HA3 0.381 4.341 3.960 0.000 0.000 0.329 138 G C -1.030 173.890 174.900 0.033 0.000 1.177 138 G CA -0.398 44.732 45.100 0.050 0.000 0.951 138 G HN 0.872 nan 8.290 nan 0.000 0.485 139 D N -0.411 119.970 120.400 -0.032 0.000 2.677 139 D HA -0.159 4.481 4.640 0.000 0.000 0.212 139 D C -0.284 176.001 176.300 -0.026 0.000 1.218 139 D CA 0.720 54.675 54.000 -0.075 0.000 0.855 139 D CB 0.478 41.190 40.800 -0.146 0.000 1.222 139 D HN 0.202 nan 8.370 nan 0.000 0.540 140 L N 0.877 122.061 121.223 -0.064 0.000 2.322 140 L HA 0.561 4.901 4.340 0.000 0.000 0.281 140 L C 0.658 177.472 176.870 -0.093 0.000 1.014 140 L CA -0.863 53.959 54.840 -0.030 0.000 0.815 140 L CB 1.410 43.437 42.059 -0.052 0.000 1.247 140 L HN 0.296 nan 8.230 nan 0.000 0.421 141 R N 3.475 123.956 120.500 -0.032 0.000 2.771 141 R HA 0.711 5.051 4.340 0.000 0.000 0.274 141 R C -1.450 174.805 176.300 -0.075 0.000 0.987 141 R CA -0.956 55.080 56.100 -0.106 0.000 0.908 141 R CB 2.476 32.729 30.300 -0.079 0.000 1.213 141 R HN 0.462 nan 8.270 nan 0.000 0.468 142 L N 3.010 124.160 121.223 -0.121 0.000 2.295 142 L HA 0.459 4.799 4.340 0.000 0.000 0.285 142 L C 0.079 176.896 176.870 -0.088 0.000 1.035 142 L CA -1.036 53.726 54.840 -0.129 0.000 0.806 142 L CB 1.215 43.173 42.059 -0.168 0.000 1.214 142 L HN 0.362 nan 8.230 nan 0.000 0.426 143 I N 2.254 122.747 120.570 -0.127 0.000 2.556 143 I HA 0.163 4.333 4.170 0.000 0.000 0.284 143 I C 0.345 176.436 176.117 -0.042 0.000 1.114 143 I CA 0.583 61.840 61.300 -0.072 0.000 1.418 143 I CB 0.925 38.827 38.000 -0.163 0.000 1.394 143 I HN 0.631 nan 8.210 nan 0.000 0.552 144 T N 5.867 120.451 114.554 0.050 0.000 2.909 144 T HA 0.504 4.854 4.350 0.000 0.000 0.299 144 T C -0.488 174.296 174.700 0.139 0.000 1.073 144 T CA -0.564 61.585 62.100 0.082 0.000 0.999 144 T CB 2.147 71.065 68.868 0.083 0.000 1.098 144 T HN 0.706 nan 8.240 nan 0.000 0.477 145 H N -0.354 118.738 119.070 0.037 0.000 2.928 145 H HA 0.715 5.271 4.556 0.000 0.000 0.371 145 H C -0.718 174.596 175.328 -0.023 0.000 1.186 145 H CA -0.816 55.245 56.048 0.023 0.000 1.134 145 H CB 1.378 31.177 29.762 0.063 0.000 1.824 145 H HN 0.704 nan 8.280 nan 0.000 0.554 146 T N -1.208 113.373 114.554 0.045 0.000 2.897 146 T HA 0.460 4.810 4.350 0.000 0.000 0.278 146 T C 0.139 174.857 174.700 0.031 0.000 0.981 146 T CA -0.737 61.343 62.100 -0.034 0.000 0.973 146 T CB 1.108 70.028 68.868 0.085 0.000 1.092 146 T HN 0.361 nan 8.240 nan 0.000 0.543 147 V N 2.431 122.336 119.914 -0.015 0.000 2.446 147 V HA 0.266 4.386 4.120 0.000 0.000 0.257 147 V C -1.787 174.290 176.094 -0.029 0.000 1.036 147 V CA -1.511 60.720 62.300 -0.115 0.000 1.196 147 V CB 0.053 31.779 31.823 -0.162 0.000 1.446 147 V HN 0.699 nan 8.190 nan 0.000 0.558 148 P HA -0.235 nan 4.420 nan 0.000 0.220 148 P C 1.393 178.634 177.300 -0.098 0.000 1.155 148 P CA 1.651 64.678 63.100 -0.121 0.000 0.880 148 P CB 0.345 31.975 31.700 -0.116 0.000 0.790 149 D N -1.202 119.177 120.400 -0.036 0.000 2.191 149 D HA -0.208 4.432 4.640 0.000 0.000 0.195 149 D C 1.823 178.133 176.300 0.017 0.000 1.003 149 D CA 1.585 55.594 54.000 0.015 0.000 0.867 149 D CB -0.621 40.246 40.800 0.111 0.000 0.926 149 D HN 0.081 nan 8.370 nan 0.000 0.450 150 A N -0.525 122.309 122.820 0.023 0.000 2.168 150 A HA 0.068 4.388 4.320 0.000 0.000 0.215 150 A C 0.765 178.365 177.584 0.026 0.000 1.152 150 A CA 0.365 52.427 52.037 0.042 0.000 0.716 150 A CB 0.300 19.336 19.000 0.060 0.000 0.794 150 A HN 0.100 nan 8.150 nan 0.000 0.465 151 V N 0.929 120.833 119.914 -0.017 0.000 2.294 151 V HA 0.183 4.303 4.120 0.000 0.000 0.272 151 V C -1.804 174.232 176.094 -0.095 0.000 1.027 151 V CA -1.004 61.274 62.300 -0.037 0.000 0.823 151 V CB 1.193 32.973 31.823 -0.072 0.000 1.030 151 V HN 0.193 nan 8.190 nan 0.000 0.457 152 P HA -0.082 nan 4.420 nan 0.000 0.216 152 P C 1.721 178.913 177.300 -0.180 0.000 1.153 152 P CA 1.117 64.159 63.100 -0.096 0.000 0.848 152 P CB 0.274 31.940 31.700 -0.057 0.000 0.787 153 S N -1.115 114.413 115.700 -0.287 0.000 2.469 153 S HA -0.027 4.444 4.470 0.000 0.000 0.238 153 S C 0.894 175.203 174.600 -0.486 0.000 0.998 153 S CA 0.592 58.457 58.200 -0.558 0.000 0.957 153 S CB -0.574 61.856 63.200 -1.283 0.000 0.764 153 S HN -0.053 nan 8.310 nan 0.000 0.514 154 V N 3.563 123.283 119.914 -0.324 0.000 2.370 154 V HA 0.198 4.318 4.120 0.000 0.000 0.279 154 V C -1.317 174.661 176.094 -0.193 0.000 1.029 154 V CA -1.637 60.508 62.300 -0.259 0.000 0.870 154 V CB 1.363 32.949 31.823 -0.396 0.000 0.984 154 V HN 0.128 nan 8.190 nan 0.000 0.451 155 P HA -0.088 nan 4.420 nan 0.000 0.221 155 P C 0.486 177.739 177.300 -0.078 0.000 1.150 155 P CA 0.666 63.710 63.100 -0.092 0.000 0.800 155 P CB 0.193 31.855 31.700 -0.063 0.000 0.787 156 K N 0.647 120.992 120.400 -0.092 0.000 2.276 156 K HA 0.083 4.403 4.320 0.000 0.000 0.259 156 K C 0.327 176.890 176.600 -0.061 0.000 1.001 156 K CA 0.126 56.375 56.287 -0.063 0.000 0.927 156 K CB 0.897 33.368 32.500 -0.049 0.000 0.969 156 K HN -0.110 nan 8.250 nan 0.000 0.490 157 K N 0.504 120.894 120.400 -0.017 0.000 2.511 157 K HA 0.038 4.358 4.320 0.000 0.000 0.206 157 K C -0.123 176.497 176.600 0.032 0.000 1.333 157 K CA -0.163 56.130 56.287 0.011 0.000 0.957 157 K CB 0.574 33.092 32.500 0.031 0.000 1.172 157 K HN 0.554 nan 8.250 nan 0.000 0.547 158 K N 3.602 124.019 120.400 0.029 0.000 2.361 158 K HA 0.069 4.389 4.320 0.000 0.000 0.283 158 K C -2.587 174.046 176.600 0.056 0.000 1.078 158 K CA -1.447 54.862 56.287 0.037 0.000 1.041 158 K CB 0.238 32.756 32.500 0.031 0.000 0.932 158 K HN -0.220 nan 8.250 nan 0.000 0.462 159 P HA -0.051 nan 4.420 nan 0.000 0.267 159 P C -1.081 176.293 177.300 0.123 0.000 1.201 159 P CA 0.184 63.355 63.100 0.119 0.000 0.775 159 P CB 0.501 32.276 31.700 0.125 0.000 0.854 160 D N 1.022 121.520 120.400 0.163 0.000 2.193 160 D HA 0.284 4.924 4.640 0.000 0.000 0.244 160 D C -0.487 175.887 176.300 0.124 0.000 1.064 160 D CA -0.075 53.998 54.000 0.122 0.000 0.845 160 D CB 1.301 42.167 40.800 0.110 0.000 1.148 160 D HN -0.035 nan 8.370 nan 0.000 0.464 161 V N 4.054 124.031 119.914 0.106 0.000 2.459 161 V HA 0.567 4.687 4.120 0.000 0.000 0.295 161 V C 0.339 176.491 176.094 0.098 0.000 1.029 161 V CA -0.616 61.759 62.300 0.125 0.000 0.874 161 V CB 1.509 33.408 31.823 0.126 0.000 0.985 161 V HN 0.500 nan 8.190 nan 0.000 0.438 162 M N 2.248 121.911 119.600 0.106 0.000 2.569 162 M HA 0.688 5.168 4.480 0.000 0.000 0.279 162 M C -1.124 175.260 176.300 0.140 0.000 1.253 162 M CA -0.665 54.706 55.300 0.118 0.000 0.867 162 M CB 2.341 35.006 32.600 0.109 0.000 1.727 162 M HN 0.641 nan 8.290 nan 0.000 0.467 163 E N 0.776 121.084 120.200 0.178 0.000 2.204 163 E HA 0.664 5.014 4.350 0.000 0.000 0.276 163 E C -1.338 175.383 176.600 0.202 0.000 0.974 163 E CA -0.279 56.216 56.400 0.159 0.000 0.815 163 E CB 1.606 31.416 29.700 0.183 0.000 1.119 163 E HN 0.750 nan 8.360 nan 0.000 0.393 164 T N 3.926 118.487 114.554 0.012 0.000 2.949 164 T HA 0.241 4.591 4.350 0.000 0.000 0.300 164 T C -0.337 173.996 174.700 -0.612 0.000 0.988 164 T CA -0.666 61.294 62.100 -0.235 0.000 0.993 164 T CB 1.047 69.930 68.868 0.025 0.000 0.984 164 T HN 0.520 nan 8.240 nan 0.000 0.442 165 R N 2.218 121.902 120.500 -1.360 0.000 2.756 165 R HA 0.322 4.662 4.340 0.000 0.000 0.264 165 R C -0.855 175.097 176.300 -0.581 0.000 1.026 165 R CA 0.083 55.582 56.100 -1.002 0.000 1.121 165 R CB 0.266 29.701 30.300 -1.442 0.000 0.999 165 R HN 0.405 nan 8.270 nan 0.000 0.449 166 V N 4.048 123.754 119.914 -0.346 0.000 2.350 166 V HA 0.491 4.611 4.120 0.000 0.000 0.285 166 V C 0.641 176.642 176.094 -0.155 0.000 1.014 166 V CA -0.231 61.950 62.300 -0.197 0.000 0.831 166 V CB 1.244 32.992 31.823 -0.124 0.000 1.000 166 V HN 0.994 nan 8.190 nan 0.000 0.433 167 G N 2.255 110.981 108.800 -0.123 0.000 2.820 167 G HA2 0.919 4.879 3.960 0.000 0.000 0.291 167 G HA3 0.919 4.879 3.960 0.000 0.000 0.291 167 G C 0.045 174.903 174.900 -0.069 0.000 1.323 167 G CA -0.122 44.924 45.100 -0.090 0.000 1.055 167 G HN 1.320 nan 8.290 nan 0.000 0.520 168 G N -1.705 107.056 108.800 -0.065 0.000 2.240 168 G HA2 0.479 4.439 3.960 0.000 0.000 0.199 168 G HA3 0.479 4.439 3.960 0.000 0.000 0.199 168 G C 0.844 175.704 174.900 -0.067 0.000 1.342 168 G CA 0.390 45.445 45.100 -0.075 0.000 1.145 168 G HN 1.616 nan 8.290 nan 0.000 0.477 169 G N 0.356 109.109 108.800 -0.078 0.000 2.135 169 G HA2 0.393 4.353 3.960 0.000 0.000 0.169 169 G HA3 0.393 4.353 3.960 0.000 0.000 0.169 169 G C 1.104 175.979 174.900 -0.041 0.000 1.597 169 G CA 2.471 47.535 45.100 -0.060 0.000 0.996 169 G HN 2.128 nan 8.290 nan 0.000 0.373 170 S N -0.904 114.779 115.700 -0.029 0.000 2.651 170 S HA 0.399 4.869 4.470 0.000 0.000 0.291 170 S C 1.468 176.055 174.600 -0.022 0.000 1.141 170 S CA -0.003 58.189 58.200 -0.013 0.000 1.027 170 S CB 1.732 64.939 63.200 0.012 0.000 1.043 170 S HN 1.294 nan 8.310 nan 0.000 0.530 171 V N 0.254 120.142 119.914 -0.044 0.000 2.282 171 V HA -0.169 3.951 4.120 0.000 0.000 0.249 171 V C 2.145 178.203 176.094 -0.060 0.000 1.057 171 V CA 2.314 64.544 62.300 -0.117 0.000 1.032 171 V CB -1.950 29.688 31.823 -0.308 0.000 0.645 171 V HN 0.840 nan 8.190 nan 0.000 0.447 172 S N 0.340 116.083 115.700 0.071 0.000 2.359 172 S HA -0.232 4.238 4.470 0.000 0.000 0.224 172 S C 1.821 176.458 174.600 0.062 0.000 1.035 172 S CA 1.882 60.166 58.200 0.141 0.000 1.018 172 S CB -0.697 62.615 63.200 0.187 0.000 0.876 172 S HN 0.740 nan 8.310 nan 0.000 0.448 173 D N 1.114 121.535 120.400 0.036 0.000 2.117 173 D HA -0.128 4.512 4.640 0.000 0.000 0.197 173 D C 2.220 178.534 176.300 0.023 0.000 0.987 173 D CA 1.176 55.185 54.000 0.015 0.000 0.829 173 D CB -0.161 40.631 40.800 -0.013 0.000 0.961 173 D HN 0.542 nan 8.370 nan 0.000 0.460 174 R N 0.856 121.362 120.500 0.009 0.000 2.153 174 R HA 0.071 4.411 4.340 0.000 0.000 0.218 174 R C 2.486 178.813 176.300 0.045 0.000 1.072 174 R CA 0.322 56.447 56.100 0.041 0.000 0.990 174 R CB -0.730 29.569 30.300 -0.003 0.000 0.889 174 R HN 0.138 nan 8.270 nan 0.000 0.452 175 L N 1.241 122.470 121.223 0.010 0.000 2.046 175 L HA -0.175 4.165 4.340 0.000 0.000 0.208 175 L C 1.235 178.114 176.870 0.016 0.000 1.077 175 L CA 1.808 56.648 54.840 0.000 0.000 0.747 175 L CB -0.310 41.752 42.059 0.006 0.000 0.896 175 L HN 0.276 nan 8.230 nan 0.000 0.432 176 D N -1.289 119.134 120.400 0.039 0.000 2.117 176 D HA -0.239 4.401 4.640 0.000 0.000 0.198 176 D C 1.925 178.254 176.300 0.049 0.000 0.982 176 D CA 1.341 55.364 54.000 0.038 0.000 0.828 176 D CB -0.247 40.579 40.800 0.043 0.000 0.967 176 D HN 0.479 nan 8.370 nan 0.000 0.464 177 H N 1.312 120.358 119.070 -0.040 0.000 2.319 177 H HA -0.070 4.486 4.556 0.000 0.000 0.299 177 H C 1.862 177.150 175.328 -0.067 0.000 1.092 177 H CA 2.093 58.110 56.048 -0.052 0.000 1.302 177 H CB -0.280 29.447 29.762 -0.059 0.000 1.373 177 H HN 0.063 nan 8.280 nan 0.000 0.497 178 A N 0.742 123.497 122.820 -0.108 0.000 1.841 178 A HA -0.149 4.171 4.320 0.000 0.000 0.216 178 A C 2.685 180.168 177.584 -0.167 0.000 1.199 178 A CA 1.745 53.673 52.037 -0.183 0.000 0.621 178 A CB -1.209 17.728 19.000 -0.106 0.000 0.835 178 A HN 0.467 nan 8.150 nan 0.000 0.445 179 L N -0.506 120.660 121.223 -0.095 0.000 2.051 179 L HA -0.292 4.048 4.340 0.000 0.000 0.214 179 L C 2.418 179.235 176.870 -0.089 0.000 1.076 179 L CA 1.757 56.553 54.840 -0.073 0.000 0.758 179 L CB -0.761 41.278 42.059 -0.033 0.000 0.890 179 L HN 0.474 nan 8.230 nan 0.000 0.433 180 D N 0.311 120.652 120.400 -0.098 0.000 2.120 180 D HA -0.211 4.429 4.640 0.000 0.000 0.191 180 D C 2.214 178.433 176.300 -0.136 0.000 0.994 180 D CA 1.788 55.730 54.000 -0.097 0.000 0.838 180 D CB -0.107 40.643 40.800 -0.084 0.000 0.976 180 D HN 0.263 nan 8.370 nan 0.000 0.447 181 I N 0.880 121.314 120.570 -0.227 0.000 2.074 181 I HA -0.340 3.830 4.170 0.000 0.000 0.238 181 I C 2.641 178.655 176.117 -0.172 0.000 1.037 181 I CA 1.044 62.204 61.300 -0.233 0.000 1.301 181 I CB -0.698 37.089 38.000 -0.355 0.000 1.016 181 I HN -0.057 nan 8.210 nan 0.000 0.400 182 V N 0.803 120.609 119.914 -0.180 0.000 2.220 182 V HA -0.330 3.790 4.120 0.000 0.000 0.250 182 V C 2.538 178.569 176.094 -0.105 0.000 1.056 182 V CA 2.202 64.413 62.300 -0.149 0.000 1.016 182 V CB -0.908 30.825 31.823 -0.151 0.000 0.639 182 V HN 0.434 nan 8.190 nan 0.000 0.446 183 E N 0.377 120.527 120.200 -0.083 0.000 2.095 183 E HA -0.289 4.061 4.350 0.000 0.000 0.212 183 E C 1.855 178.420 176.600 -0.059 0.000 1.044 183 E CA 1.948 58.314 56.400 -0.057 0.000 0.857 183 E CB -0.934 28.740 29.700 -0.043 0.000 0.764 183 E HN 0.706 nan 8.360 nan 0.000 0.462 184 D N -0.705 119.661 120.400 -0.056 0.000 2.495 184 D HA -0.208 4.432 4.640 0.000 0.000 0.201 184 D C 1.651 177.925 176.300 -0.044 0.000 1.041 184 D CA 2.300 56.275 54.000 -0.041 0.000 0.890 184 D CB -0.278 40.501 40.800 -0.035 0.000 1.089 184 D HN 0.474 nan 8.370 nan 0.000 0.471 185 G N -3.013 105.762 108.800 -0.043 0.000 4.225 185 G HA2 0.318 4.278 3.960 0.000 0.000 0.177 185 G HA3 0.318 4.278 3.960 0.000 0.000 0.177 185 G C 0.967 175.858 174.900 -0.015 0.000 0.949 185 G CA 0.639 45.716 45.100 -0.039 0.000 0.796 185 G HN 0.665 nan 8.290 nan 0.000 0.504 186 G N 0.367 109.152 108.800 -0.026 0.000 2.199 186 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 186 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 186 G C 0.204 175.166 174.900 0.103 0.000 0.982 186 G CA 0.732 45.818 45.100 -0.023 0.000 0.632 186 G HN 0.900 nan 8.290 nan 0.000 0.529 187 E N 1.889 122.160 120.200 0.118 0.000 2.415 187 E HA 0.343 4.693 4.350 0.000 0.000 0.260 187 E C 0.555 177.317 176.600 0.270 0.000 1.016 187 E CA -0.016 56.495 56.400 0.185 0.000 0.924 187 E CB 0.118 29.878 29.700 0.101 0.000 0.961 187 E HN 0.681 nan 8.360 nan 0.000 0.459 188 H N 1.411 120.527 119.070 0.077 0.000 2.990 188 H HA 0.776 5.332 4.556 0.000 0.000 0.343 188 H C -1.454 173.981 175.328 0.178 0.000 1.270 188 H CA -0.890 55.217 56.048 0.098 0.000 1.118 188 H CB 0.946 30.770 29.762 0.102 0.000 1.861 188 H HN 0.450 nan 8.280 nan 0.000 0.544 189 A N 0.671 123.486 122.820 -0.009 0.000 2.437 189 A HA 0.483 4.803 4.320 0.000 0.000 0.288 189 A C 1.096 178.158 177.584 -0.870 0.000 1.201 189 A CA -0.441 51.408 52.037 -0.314 0.000 0.795 189 A CB 1.507 20.401 19.000 -0.176 0.000 1.359 189 A HN 0.741 nan 8.150 nan 0.000 0.435 190 M N 0.553 119.502 119.600 -1.086 0.000 2.159 190 M HA -0.129 4.351 4.480 0.000 0.000 0.263 190 M C 1.341 177.404 176.300 -0.394 0.000 1.063 190 M CA 2.026 56.757 55.300 -0.948 0.000 1.110 190 M CB -0.461 31.753 32.600 -0.644 0.000 1.374 190 M HN 0.761 nan 8.290 nan 0.000 0.411 191 N N 0.706 119.231 118.700 -0.291 0.000 2.069 191 N HA -0.194 4.546 4.740 0.000 0.000 0.191 191 N C 1.163 176.593 175.510 -0.133 0.000 1.031 191 N CA 1.853 54.802 53.050 -0.168 0.000 0.852 191 N CB -0.982 37.424 38.487 -0.134 0.000 1.018 191 N HN 0.471 nan 8.380 nan 0.000 0.423 192 D N 0.558 120.879 120.400 -0.131 0.000 2.271 192 D HA -0.088 4.552 4.640 0.000 0.000 0.207 192 D C 1.842 178.089 176.300 -0.088 0.000 0.983 192 D CA 0.763 54.721 54.000 -0.070 0.000 0.878 192 D CB 0.136 40.935 40.800 -0.002 0.000 0.920 192 D HN 0.440 nan 8.370 nan 0.000 0.479 193 I N -1.882 118.599 120.570 -0.147 0.000 3.673 193 I HA 0.039 4.209 4.170 0.000 0.000 0.281 193 I C 0.276 176.115 176.117 -0.464 0.000 1.182 193 I CA 0.054 61.186 61.300 -0.279 0.000 1.391 193 I CB 0.405 38.258 38.000 -0.245 0.000 1.383 193 I HN -0.244 nan 8.210 nan 0.000 0.456 194 F N 0.660 120.523 119.950 -0.144 0.000 2.483 194 F HA 0.608 5.135 4.527 0.000 0.000 0.329 194 F C 0.208 175.923 175.800 -0.143 0.000 1.064 194 F CA -0.748 57.171 58.000 -0.135 0.000 0.986 194 F CB 1.170 40.064 39.000 -0.177 0.000 1.218 194 F HN -0.218 nan 8.300 nan 0.000 0.484 195 R N 1.387 121.941 120.500 0.089 0.000 2.513 195 R HA 0.726 5.066 4.340 0.000 0.000 0.301 195 R C -1.021 175.271 176.300 -0.014 0.000 0.968 195 R CA -0.620 55.481 56.100 0.001 0.000 0.872 195 R CB 1.288 31.576 30.300 -0.021 0.000 1.177 195 R HN 0.804 nan 8.270 nan 0.000 0.444 196 A N 2.635 125.425 122.820 -0.049 0.000 2.598 196 A HA 0.354 4.674 4.320 0.000 0.000 0.239 196 A C 1.322 178.863 177.584 -0.072 0.000 1.032 196 A CA 1.307 53.304 52.037 -0.067 0.000 0.760 196 A CB -0.632 18.330 19.000 -0.063 0.000 0.946 196 A HN 1.448 nan 8.150 nan 0.000 0.512 197 G N 1.672 110.407 108.800 -0.108 0.000 2.213 197 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 197 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 197 G C 0.072 174.820 174.900 -0.254 0.000 0.992 197 G CA 0.372 45.377 45.100 -0.158 0.000 0.632 197 G HN 0.884 nan 8.290 nan 0.000 0.511 198 E N -0.558 119.543 120.200 -0.165 0.000 2.345 198 E HA 0.550 4.900 4.350 0.000 0.000 0.259 198 E C -0.675 175.791 176.600 -0.224 0.000 1.117 198 E CA -0.668 55.651 56.400 -0.135 0.000 0.913 198 E CB 0.721 30.461 29.700 0.066 0.000 1.057 198 E HN 0.341 nan 8.360 nan 0.000 0.432 199 Y N 0.197 120.562 120.300 0.108 0.000 2.320 199 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 199 Y C 0.257 176.250 175.900 0.155 0.000 1.055 199 Y CA -0.657 57.504 58.100 0.102 0.000 1.143 199 Y CB 1.506 40.011 38.460 0.075 0.000 1.193 199 Y HN 0.458 nan 8.280 nan 0.000 0.477 200 A N 2.394 125.380 122.820 0.277 0.000 2.350 200 A HA 0.670 4.990 4.320 0.000 0.000 0.318 200 A C -1.301 176.412 177.584 0.216 0.000 1.132 200 A CA -0.869 51.323 52.037 0.259 0.000 0.811 200 A CB 1.016 20.079 19.000 0.105 0.000 1.313 200 A HN 0.634 nan 8.150 nan 0.000 0.454 201 D N 0.620 121.138 120.400 0.196 0.000 2.308 201 D HA 0.504 5.144 4.640 0.000 0.000 0.242 201 D C -0.838 175.573 176.300 0.184 0.000 1.059 201 D CA 0.055 54.147 54.000 0.152 0.000 0.830 201 D CB 1.820 42.682 40.800 0.104 0.000 1.161 201 D HN 0.164 nan 8.370 nan 0.000 0.494 202 V N 1.305 121.271 119.914 0.087 0.000 2.513 202 V HA 0.778 4.898 4.120 0.000 0.000 0.299 202 V C 0.186 176.237 176.094 -0.072 0.000 1.035 202 V CA -0.746 61.514 62.300 -0.067 0.000 0.889 202 V CB 1.550 33.254 31.823 -0.199 0.000 0.988 202 V HN 0.686 nan 8.190 nan 0.000 0.440 203 A N 2.977 125.672 122.820 -0.209 0.000 2.356 203 A HA 1.051 5.371 4.320 0.000 0.000 0.323 203 A C 0.052 177.434 177.584 -0.335 0.000 1.119 203 A CA -0.070 51.772 52.037 -0.324 0.000 0.790 203 A CB 1.960 20.529 19.000 -0.719 0.000 1.273 203 A HN 1.467 nan 8.150 nan 0.000 0.452 204 G N -1.051 107.586 108.800 -0.272 0.000 2.489 204 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 204 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 204 G C -1.809 172.962 174.900 -0.216 0.000 1.487 204 G CA -0.423 44.529 45.100 -0.246 0.000 0.795 204 G HN 1.054 nan 8.290 nan 0.000 0.513 205 V N 2.147 121.923 119.914 -0.230 0.000 2.348 205 V HA 0.450 4.570 4.120 0.000 0.000 0.270 205 V C 1.250 177.216 176.094 -0.214 0.000 1.037 205 V CA 0.015 62.146 62.300 -0.282 0.000 0.872 205 V CB 0.629 32.165 31.823 -0.478 0.000 1.002 205 V HN 1.163 nan 8.190 nan 0.000 0.464 206 T N 3.272 117.719 114.554 -0.178 0.000 2.788 206 T HA 0.063 4.413 4.350 0.000 0.000 0.333 206 T C 0.201 174.852 174.700 -0.081 0.000 1.090 206 T CA -0.339 61.675 62.100 -0.142 0.000 1.094 206 T CB 0.160 68.916 68.868 -0.187 0.000 0.999 206 T HN 0.597 nan 8.240 nan 0.000 0.549 207 K N 1.141 121.502 120.400 -0.064 0.000 2.448 207 K HA 0.357 4.677 4.320 0.000 0.000 0.278 207 K C 0.908 177.500 176.600 -0.013 0.000 1.009 207 K CA -0.020 56.258 56.287 -0.014 0.000 0.995 207 K CB 0.239 32.718 32.500 -0.034 0.000 0.917 207 K HN 0.807 nan 8.250 nan 0.000 0.481 208 G N 1.825 110.655 108.800 0.050 0.000 2.395 208 G HA2 0.170 4.130 3.960 0.000 0.000 0.283 208 G HA3 0.170 4.130 3.960 0.000 0.000 0.283 208 G C -0.188 174.689 174.900 -0.038 0.000 1.178 208 G CA -0.523 44.588 45.100 0.018 0.000 0.837 208 G HN 0.599 nan 8.290 nan 0.000 0.518 209 K N 1.516 121.883 120.400 -0.055 0.000 2.619 209 K HA 0.328 4.648 4.320 0.000 0.000 0.201 209 K C 1.253 177.829 176.600 -0.039 0.000 1.090 209 K CA 0.080 56.336 56.287 -0.052 0.000 1.063 209 K CB 0.970 33.430 32.500 -0.067 0.000 0.810 209 K HN 0.946 nan 8.250 nan 0.000 0.506 210 G N 1.933 110.711 108.800 -0.037 0.000 2.581 210 G HA2 -0.383 3.577 3.960 0.000 0.000 0.291 210 G HA3 -0.383 3.577 3.960 0.000 0.000 0.291 210 G C 0.113 175.009 174.900 -0.006 0.000 1.277 210 G CA 0.336 45.421 45.100 -0.025 0.000 0.959 210 G HN 0.351 nan 8.290 nan 0.000 0.554 211 T N -1.166 113.389 114.554 0.001 0.000 2.897 211 T HA 0.636 4.986 4.350 0.000 0.000 0.294 211 T C -0.158 174.548 174.700 0.009 0.000 1.004 211 T CA 0.272 62.380 62.100 0.015 0.000 1.106 211 T CB 1.642 70.523 68.868 0.022 0.000 0.949 211 T HN 0.773 nan 8.240 nan 0.000 0.520 212 Q N 1.438 121.247 119.800 0.015 0.000 2.456 212 Q HA 0.563 4.903 4.340 0.000 0.000 0.284 212 Q C 0.224 176.247 176.000 0.039 0.000 1.061 212 Q CA -0.774 55.035 55.803 0.010 0.000 0.799 212 Q CB 2.066 30.794 28.738 -0.018 0.000 1.445 212 Q HN 1.033 nan 8.270 nan 0.000 0.411 213 G N 0.632 109.460 108.800 0.047 0.000 2.580 213 G HA2 0.352 4.312 3.960 0.000 0.000 0.278 213 G HA3 0.352 4.312 3.960 0.000 0.000 0.278 213 G C -1.808 173.167 174.900 0.125 0.000 1.212 213 G CA -1.028 44.121 45.100 0.083 0.000 0.939 213 G HN 0.316 nan 8.290 nan 0.000 0.513 214 P HA -0.094 nan 4.420 nan 0.000 0.216 214 P C 2.043 179.474 177.300 0.218 0.000 1.150 214 P CA 0.543 63.819 63.100 0.293 0.000 0.837 214 P CB 0.068 31.897 31.700 0.215 0.000 0.786 215 V N 0.620 120.612 119.914 0.131 0.000 2.255 215 V HA -0.268 3.852 4.120 0.000 0.000 0.247 215 V C 2.535 178.670 176.094 0.068 0.000 1.051 215 V CA 2.193 64.550 62.300 0.095 0.000 1.018 215 V CB -1.083 30.781 31.823 0.068 0.000 0.641 215 V HN 0.162 nan 8.190 nan 0.000 0.445 216 K N -0.161 120.263 120.400 0.040 0.000 2.116 216 K HA -0.099 4.221 4.320 0.000 0.000 0.203 216 K C 2.422 178.991 176.600 -0.052 0.000 1.052 216 K CA 0.961 57.245 56.287 -0.005 0.000 0.952 216 K CB -0.078 32.413 32.500 -0.015 0.000 0.729 216 K HN 0.237 nan 8.250 nan 0.000 0.446 217 R N -0.982 119.480 120.500 -0.063 0.000 2.119 217 R HA -0.078 4.262 4.340 0.000 0.000 0.222 217 R C 0.724 176.750 176.300 -0.456 0.000 1.088 217 R CA 1.436 57.384 56.100 -0.253 0.000 0.984 217 R CB 0.075 30.235 30.300 -0.234 0.000 0.884 217 R HN 0.307 nan 8.270 nan 0.000 0.447 218 W N -1.288 120.021 121.300 0.015 0.000 2.725 218 W HA 0.341 5.001 4.660 0.000 0.000 0.336 218 W C 0.654 177.179 176.519 0.010 0.000 1.012 218 W CA 0.282 57.637 57.345 0.016 0.000 1.566 218 W CB 0.937 30.410 29.460 0.022 0.000 1.068 218 W HN 0.230 nan 8.180 nan 0.000 0.546 219 G N 1.878 110.777 108.800 0.164 0.000 2.225 219 G HA2 -0.190 3.770 3.960 0.000 0.000 0.264 219 G HA3 -0.190 3.770 3.960 0.000 0.000 0.264 219 G C -0.076 174.895 174.900 0.117 0.000 1.060 219 G CA 0.037 45.202 45.100 0.108 0.000 0.833 219 G HN 0.377 nan 8.290 nan 0.000 0.498 220 V N -2.813 117.182 119.914 0.134 0.000 2.785 220 V HA 0.679 4.799 4.120 0.000 0.000 0.300 220 V C 0.820 176.957 176.094 0.071 0.000 1.062 220 V CA -1.031 61.328 62.300 0.098 0.000 1.029 220 V CB 1.256 33.138 31.823 0.098 0.000 1.024 220 V HN 0.454 nan 8.190 nan 0.000 0.477 221 Q N 1.565 121.397 119.800 0.053 0.000 2.524 221 Q HA 0.255 4.595 4.340 0.000 0.000 0.246 221 Q C -0.265 175.767 176.000 0.053 0.000 1.063 221 Q CA 0.060 55.891 55.803 0.047 0.000 0.945 221 Q CB 0.612 29.372 28.738 0.037 0.000 1.292 221 Q HN 0.713 nan 8.270 nan 0.000 0.518 222 K N 1.345 121.778 120.400 0.054 0.000 2.095 222 K HA 0.343 4.663 4.320 0.000 0.000 0.252 222 K C -0.205 176.438 176.600 0.071 0.000 0.977 222 K CA -0.870 55.456 56.287 0.064 0.000 0.900 222 K CB 0.860 33.396 32.500 0.059 0.000 1.060 222 K HN 0.363 nan 8.250 nan 0.000 0.449 223 R N 1.652 122.207 120.500 0.092 0.000 2.698 223 R HA 0.057 4.397 4.340 0.000 0.000 0.266 223 R C 0.028 176.400 176.300 0.120 0.000 1.026 223 R CA 0.205 56.374 56.100 0.114 0.000 1.102 223 R CB 0.173 30.572 30.300 0.165 0.000 0.978 223 R HN 0.332 nan 8.270 nan 0.000 0.436 224 K N 0.939 121.430 120.400 0.150 0.000 2.203 224 K HA 0.357 4.677 4.320 0.000 0.000 0.251 224 K C 0.836 177.497 176.600 0.102 0.000 0.944 224 K CA -0.006 56.353 56.287 0.121 0.000 0.829 224 K CB 1.715 34.278 32.500 0.105 0.000 1.125 224 K HN 0.781 nan 8.250 nan 0.000 0.430 225 G N 2.640 111.466 108.800 0.044 0.000 2.660 225 G HA2 -0.438 3.522 3.960 0.000 0.000 0.321 225 G HA3 -0.438 3.522 3.960 0.000 0.000 0.321 225 G C 1.052 175.924 174.900 -0.045 0.000 1.246 225 G CA 0.996 46.091 45.100 -0.009 0.000 1.000 225 G HN 0.667 nan 8.290 nan 0.000 0.550 226 K N -0.046 120.261 120.400 -0.155 0.000 2.211 226 K HA -0.099 4.221 4.320 0.000 0.000 0.203 226 K C 2.178 178.688 176.600 -0.149 0.000 1.050 226 K CA 1.578 57.758 56.287 -0.178 0.000 0.945 226 K CB -0.251 32.096 32.500 -0.256 0.000 0.732 226 K HN 0.654 nan 8.250 nan 0.000 0.451 227 H N -0.691 118.403 119.070 0.040 0.000 2.561 227 H HA -0.005 4.551 4.556 0.000 0.000 0.278 227 H C 1.286 176.672 175.328 0.097 0.000 1.014 227 H CA 1.052 57.131 56.048 0.052 0.000 1.211 227 H CB 0.212 29.986 29.762 0.020 0.000 1.365 227 H HN 0.295 nan 8.280 nan 0.000 0.594 228 A N 0.457 123.369 122.820 0.153 0.000 2.308 228 A HA 0.119 4.439 4.320 0.000 0.000 0.217 228 A C 1.976 179.626 177.584 0.109 0.000 1.216 228 A CA -0.108 52.010 52.037 0.135 0.000 0.864 228 A CB 0.211 19.266 19.000 0.093 0.000 0.902 228 A HN 0.188 nan 8.150 nan 0.000 0.499 229 R N -0.853 119.708 120.500 0.102 0.000 2.476 229 R HA 0.114 4.454 4.340 0.000 0.000 0.276 229 R C 0.775 177.136 176.300 0.102 0.000 0.941 229 R CA -0.037 56.108 56.100 0.075 0.000 1.088 229 R CB 0.313 30.638 30.300 0.041 0.000 1.216 229 R HN 0.321 nan 8.270 nan 0.000 0.533 230 Q N -0.463 119.451 119.800 0.191 0.000 2.424 230 Q HA 0.158 4.498 4.340 0.000 0.000 0.204 230 Q C 1.153 177.316 176.000 0.272 0.000 0.933 230 Q CA 1.072 57.039 55.803 0.273 0.000 0.929 230 Q CB 1.218 30.179 28.738 0.372 0.000 1.037 230 Q HN 0.511 nan 8.270 nan 0.000 0.511 231 G N -1.341 107.537 108.800 0.131 0.000 2.613 231 G HA2 -0.100 3.860 3.960 0.000 0.000 0.199 231 G HA3 -0.100 3.860 3.960 0.000 0.000 0.199 231 G C -0.646 173.942 174.900 -0.521 0.000 0.991 231 G CA -0.724 44.157 45.100 -0.365 0.000 0.756 231 G HN 0.113 nan 8.290 nan 0.000 0.515 232 W N 0.776 122.092 121.300 0.026 0.000 2.554 232 W HA 0.623 5.283 4.660 0.000 0.000 0.324 232 W C 0.497 177.035 176.519 0.032 0.000 1.018 232 W CA -0.757 56.603 57.345 0.025 0.000 1.243 232 W CB 1.179 30.653 29.460 0.023 0.000 1.345 232 W HN 0.040 nan 8.180 nan 0.000 0.441 233 R N 0.926 121.530 120.500 0.174 0.000 2.194 233 R HA 0.157 4.497 4.340 0.000 0.000 0.194 233 R C 0.831 177.199 176.300 0.113 0.000 0.985 233 R CA 0.395 56.570 56.100 0.125 0.000 1.104 233 R CB 0.566 30.906 30.300 0.066 0.000 1.092 233 R HN 0.223 nan 8.270 nan 0.000 0.555 234 R N 1.047 121.610 120.500 0.104 0.000 2.834 234 R HA 0.324 4.664 4.340 0.000 0.000 0.362 234 R C -0.723 175.641 176.300 0.106 0.000 1.147 234 R CA -0.179 55.976 56.100 0.091 0.000 1.125 234 R CB 1.041 31.380 30.300 0.065 0.000 1.361 234 R HN -0.145 nan 8.270 nan 0.000 0.598 235 R N 1.371 121.956 120.500 0.141 0.000 2.561 235 R HA 0.395 4.735 4.340 0.000 0.000 0.297 235 R C 0.362 176.725 176.300 0.105 0.000 0.969 235 R CA -0.840 55.349 56.100 0.149 0.000 0.879 235 R CB 2.096 32.550 30.300 0.257 0.000 1.178 235 R HN 0.204 nan 8.270 nan 0.000 0.445 236 I N -0.697 119.911 120.570 0.064 0.000 3.112 236 I HA 0.126 4.296 4.170 0.000 0.000 0.284 236 I C 1.346 177.451 176.117 -0.019 0.000 1.227 236 I CA 0.105 61.416 61.300 0.018 0.000 1.369 236 I CB 0.534 38.533 38.000 -0.002 0.000 1.376 236 I HN 0.686 nan 8.210 nan 0.000 0.608 237 G N 3.467 112.235 108.800 -0.055 0.000 2.511 237 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 237 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 237 G C 0.481 175.319 174.900 -0.103 0.000 1.218 237 G CA 1.095 46.133 45.100 -0.103 0.000 0.788 237 G HN 1.004 nan 8.290 nan 0.000 0.560 238 N N -1.460 117.194 118.700 -0.077 0.000 2.610 238 N HA 0.260 5.000 4.740 0.000 0.000 0.264 238 N C 0.021 175.497 175.510 -0.057 0.000 1.348 238 N CA -0.740 52.267 53.050 -0.071 0.000 0.819 238 N CB 1.219 39.660 38.487 -0.077 0.000 1.521 238 N HN 0.029 nan 8.380 nan 0.000 0.497 239 L N -0.231 120.960 121.223 -0.053 0.000 2.612 239 L HA 0.359 4.699 4.340 0.000 0.000 0.230 239 L C 0.988 177.829 176.870 -0.048 0.000 1.140 239 L CA 0.292 55.102 54.840 -0.049 0.000 0.896 239 L CB -0.692 41.342 42.059 -0.041 0.000 1.065 239 L HN 0.932 nan 8.230 nan 0.000 0.447 240 G N -0.139 108.634 108.800 -0.044 0.000 2.368 240 G HA2 0.086 4.046 3.960 0.000 0.000 0.302 240 G HA3 0.086 4.046 3.960 0.000 0.000 0.302 240 G C -3.059 171.834 174.900 -0.011 0.000 1.329 240 G CA -0.883 44.201 45.100 -0.028 0.000 0.935 240 G HN -0.181 nan 8.290 nan 0.000 0.590 241 P HA 0.183 nan 4.420 nan 0.000 0.289 241 P C 0.425 177.800 177.300 0.126 0.000 1.299 241 P CA -0.470 62.671 63.100 0.069 0.000 0.766 241 P CB 0.986 32.727 31.700 0.068 0.000 1.226 242 W N 0.400 121.686 121.300 -0.025 0.000 2.358 242 W HA -0.014 4.646 4.660 0.000 0.000 0.303 242 W C -0.207 176.301 176.519 -0.018 0.000 1.208 242 W CA 1.267 58.600 57.345 -0.020 0.000 1.274 242 W CB -0.368 29.081 29.460 -0.019 0.000 1.138 242 W HN 0.276 nan 8.180 nan 0.000 0.515 243 N N 0.611 119.480 118.700 0.283 0.000 2.295 243 N HA 0.207 4.947 4.740 0.000 0.000 0.293 243 N C -2.576 172.982 175.510 0.081 0.000 1.040 243 N CA -1.150 51.990 53.050 0.150 0.000 0.840 243 N CB 1.903 40.440 38.487 0.083 0.000 1.468 243 N HN -0.201 nan 8.380 nan 0.000 0.478 244 P HA 0.101 nan 4.420 nan 0.000 0.268 244 P C -0.196 177.143 177.300 0.066 0.000 1.204 244 P CA -0.098 63.033 63.100 0.053 0.000 0.768 244 P CB 0.580 32.297 31.700 0.027 0.000 0.842 245 S N 2.992 118.738 115.700 0.077 0.000 3.305 245 S HA 0.068 4.538 4.470 0.000 0.000 0.248 245 S C 0.778 175.395 174.600 0.029 0.000 1.288 245 S CA -0.326 57.916 58.200 0.070 0.000 1.249 245 S CB -0.943 62.311 63.200 0.089 0.000 1.116 245 S HN 0.524 nan 8.310 nan 0.000 0.465 246 R N -1.856 118.654 120.500 0.017 0.000 2.716 246 R HA 0.559 4.899 4.340 0.000 0.000 0.271 246 R C -1.875 174.421 176.300 -0.007 0.000 1.028 246 R CA -0.983 55.118 56.100 0.003 0.000 0.883 246 R CB 0.705 31.008 30.300 0.005 0.000 1.250 246 R HN -0.025 nan 8.270 nan 0.000 0.465 247 V N 2.258 122.164 119.914 -0.014 0.000 2.383 247 V HA 0.373 4.493 4.120 0.000 0.000 0.275 247 V C 0.543 176.622 176.094 -0.026 0.000 1.036 247 V CA -0.663 61.622 62.300 -0.024 0.000 0.889 247 V CB 1.091 32.898 31.823 -0.027 0.000 0.985 247 V HN 0.564 nan 8.190 nan 0.000 0.459 248 R N 2.551 123.030 120.500 -0.035 0.000 2.582 248 R HA 0.173 4.513 4.340 0.000 0.000 0.271 248 R C 1.402 177.669 176.300 -0.056 0.000 1.078 248 R CA 0.273 56.350 56.100 -0.039 0.000 1.127 248 R CB 0.696 30.970 30.300 -0.043 0.000 1.038 248 R HN 0.874 nan 8.270 nan 0.000 0.500 249 S N -0.586 115.086 115.700 -0.047 0.000 2.555 249 S HA -0.114 4.356 4.470 0.000 0.000 0.230 249 S C 1.554 176.092 174.600 -0.104 0.000 0.978 249 S CA 1.082 59.251 58.200 -0.053 0.000 0.934 249 S CB -0.274 62.914 63.200 -0.021 0.000 0.766 249 S HN 0.807 nan 8.310 nan 0.000 0.533 250 T N 0.050 114.534 114.554 -0.117 0.000 3.113 250 T HA 0.188 4.538 4.350 0.000 0.000 0.256 250 T C 0.690 175.225 174.700 -0.275 0.000 1.131 250 T CA 0.228 62.224 62.100 -0.174 0.000 1.074 250 T CB -0.796 68.005 68.868 -0.112 0.000 0.944 250 T HN 0.520 nan 8.240 nan 0.000 0.516 251 V N 0.986 120.755 119.914 -0.242 0.000 2.530 251 V HA 0.494 4.614 4.120 0.000 0.000 0.282 251 V C -2.543 173.297 176.094 -0.424 0.000 1.048 251 V CA -2.688 59.451 62.300 -0.268 0.000 0.997 251 V CB 0.643 32.372 31.823 -0.157 0.000 0.987 251 V HN 0.085 nan 8.190 nan 0.000 0.477 252 P HA 0.184 nan 4.420 nan 0.000 0.261 252 P C -0.713 176.413 177.300 -0.289 0.000 1.203 252 P CA 0.412 63.032 63.100 -0.801 0.000 0.767 252 P CB 0.431 31.854 31.700 -0.462 0.000 0.785 253 Q N 0.701 120.426 119.800 -0.126 0.000 2.528 253 Q HA 0.263 4.603 4.340 0.000 0.000 0.289 253 Q C -0.010 176.156 176.000 0.276 0.000 1.091 253 Q CA -1.020 54.839 55.803 0.093 0.000 0.797 253 Q CB 1.839 30.604 28.738 0.044 0.000 1.466 253 Q HN 0.469 nan 8.270 nan 0.000 0.436 254 Q N 0.201 120.111 119.800 0.182 0.000 2.584 254 Q HA 0.366 4.706 4.340 0.000 0.000 0.235 254 Q C -0.336 175.762 176.000 0.163 0.000 1.079 254 Q CA 1.082 56.982 55.803 0.162 0.000 0.977 254 Q CB 0.457 29.255 28.738 0.100 0.000 1.293 254 Q HN 0.805 nan 8.270 nan 0.000 0.553 255 G N 1.062 109.933 108.800 0.119 0.000 2.352 255 G HA2 -0.046 3.914 3.960 0.000 0.000 0.283 255 G HA3 -0.046 3.914 3.960 0.000 0.000 0.283 255 G C -1.563 173.384 174.900 0.078 0.000 1.308 255 G CA -0.813 44.350 45.100 0.105 0.000 0.892 255 G HN 0.536 nan 8.290 nan 0.000 0.504 256 Q N 0.824 120.677 119.800 0.088 0.000 2.289 256 Q HA 0.468 4.808 4.340 0.000 0.000 0.273 256 Q C 0.149 176.232 176.000 0.138 0.000 1.029 256 Q CA 0.772 56.638 55.803 0.104 0.000 0.896 256 Q CB 0.903 29.723 28.738 0.136 0.000 1.182 256 Q HN 0.969 nan 8.270 nan 0.000 0.385 257 T N -0.165 114.428 114.554 0.065 0.000 2.879 257 T HA 0.718 5.068 4.350 0.000 0.000 0.290 257 T C -0.028 174.561 174.700 -0.185 0.000 0.993 257 T CA 0.145 62.222 62.100 -0.037 0.000 0.975 257 T CB 1.517 70.325 68.868 -0.100 0.000 0.981 257 T HN 0.823 nan 8.240 nan 0.000 0.439 258 G N 2.123 110.554 108.800 -0.614 0.000 2.663 258 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 258 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 258 G C -0.424 174.242 174.900 -0.391 0.000 1.288 258 G CA -0.080 44.692 45.100 -0.547 0.000 0.836 258 G HN 2.098 nan 8.290 nan 0.000 0.584 259 Y N 0.131 120.245 120.300 -0.310 0.000 3.305 259 Y HA -0.218 4.332 4.550 0.000 0.000 0.209 259 Y C 0.465 176.427 175.900 0.103 0.000 1.354 259 Y CA 1.747 59.798 58.100 -0.082 0.000 1.392 259 Y CB -1.810 36.642 38.460 -0.014 0.000 1.446 259 Y HN 0.870 nan 8.280 nan 0.000 0.553 260 H N -0.144 118.851 119.070 -0.126 0.000 2.622 260 H HA 0.405 4.961 4.556 0.000 0.000 0.363 260 H C -0.190 175.039 175.328 -0.165 0.000 1.151 260 H CA -0.949 55.027 56.048 -0.120 0.000 1.184 260 H CB 1.420 31.147 29.762 -0.059 0.000 1.643 260 H HN 0.371 nan 8.280 nan 0.000 0.531 261 Q N 2.690 122.480 119.800 -0.017 0.000 2.314 261 Q HA 0.202 4.542 4.340 0.000 0.000 0.258 261 Q C -0.727 175.266 176.000 -0.011 0.000 0.954 261 Q CA -0.422 55.331 55.803 -0.082 0.000 0.890 261 Q CB 0.603 29.275 28.738 -0.111 0.000 1.210 261 Q HN 0.488 nan 8.270 nan 0.000 0.410 262 R N 2.433 122.903 120.500 -0.049 0.000 2.673 262 R HA 0.420 4.760 4.340 0.000 0.000 0.281 262 R C -1.323 174.957 176.300 -0.034 0.000 0.991 262 R CA -0.691 55.416 56.100 0.013 0.000 0.896 262 R CB 2.387 32.680 30.300 -0.012 0.000 1.201 262 R HN 0.648 nan 8.270 nan 0.000 0.457 263 T N 1.724 116.292 114.554 0.024 0.000 2.893 263 T HA 0.180 4.530 4.350 0.000 0.000 0.324 263 T C -0.275 174.455 174.700 0.050 0.000 1.082 263 T CA -0.491 61.621 62.100 0.019 0.000 0.983 263 T CB 0.988 69.885 68.868 0.049 0.000 1.005 263 T HN 0.344 nan 8.240 nan 0.000 0.475 264 E N 3.693 123.908 120.200 0.025 0.000 2.052 264 E HA 0.321 4.671 4.350 0.000 0.000 0.283 264 E C -0.257 176.373 176.600 0.050 0.000 1.071 264 E CA -0.582 55.836 56.400 0.029 0.000 0.851 264 E CB 0.120 29.818 29.700 -0.003 0.000 1.066 264 E HN 0.301 nan 8.360 nan 0.000 0.396 265 L N 3.984 125.238 121.223 0.052 0.000 2.476 265 L HA 0.056 4.396 4.340 0.000 0.000 0.264 265 L C 0.371 177.272 176.870 0.053 0.000 1.224 265 L CA 0.381 55.251 54.840 0.050 0.000 0.821 265 L CB 0.084 42.160 42.059 0.030 0.000 1.101 265 L HN 0.654 nan 8.230 nan 0.000 0.488 266 N N 0.794 119.530 118.700 0.059 0.000 2.700 266 N HA -0.204 4.536 4.740 0.000 0.000 0.265 266 N C -0.828 174.792 175.510 0.183 0.000 0.975 266 N CA 0.724 53.818 53.050 0.073 0.000 0.800 266 N CB -0.927 37.491 38.487 -0.114 0.000 0.908 266 N HN 0.382 nan 8.380 nan 0.000 0.551 267 K N 1.056 121.586 120.400 0.216 0.000 2.248 267 K HA 0.205 4.525 4.320 0.000 0.000 0.281 267 K C 0.817 177.570 176.600 0.256 0.000 1.054 267 K CA -0.414 55.996 56.287 0.205 0.000 0.903 267 K CB 1.809 34.389 32.500 0.133 0.000 1.077 267 K HN 0.276 nan 8.250 nan 0.000 0.474 268 R N 3.684 124.330 120.500 0.243 0.000 2.389 268 R HA 0.187 4.527 4.340 0.000 0.000 0.295 268 R C -0.393 175.883 176.300 -0.040 0.000 1.075 268 R CA -0.407 55.686 56.100 -0.011 0.000 1.005 268 R CB 0.357 30.609 30.300 -0.079 0.000 0.987 268 R HN 0.519 nan 8.270 nan 0.000 0.452 269 L N 6.615 127.773 121.223 -0.108 0.000 2.325 269 L HA 0.127 4.467 4.340 0.000 0.000 0.284 269 L C 1.210 178.030 176.870 -0.084 0.000 1.089 269 L CA -0.539 54.244 54.840 -0.095 0.000 0.836 269 L CB 1.000 42.968 42.059 -0.152 0.000 1.184 269 L HN 0.705 nan 8.230 nan 0.000 0.444 270 I N 1.224 121.771 120.570 -0.038 0.000 2.584 270 I HA 0.042 4.212 4.170 0.000 0.000 0.255 270 I C 0.381 176.491 176.117 -0.011 0.000 1.145 270 I CA 1.109 62.398 61.300 -0.019 0.000 1.462 270 I CB -0.565 37.441 38.000 0.011 0.000 1.102 270 I HN 0.696 nan 8.210 nan 0.000 0.433 271 D N -0.352 120.045 120.400 -0.005 0.000 2.687 271 D HA 0.310 4.950 4.640 0.000 0.000 0.213 271 D C -1.172 175.108 176.300 -0.033 0.000 1.218 271 D CA -0.305 53.695 54.000 0.001 0.000 0.768 271 D CB 1.152 41.993 40.800 0.068 0.000 1.855 271 D HN -0.081 nan 8.370 nan 0.000 0.508 272 I N 3.087 123.574 120.570 -0.137 0.000 2.362 272 I HA 0.810 4.980 4.170 0.000 0.000 0.289 272 I C 1.001 176.884 176.117 -0.389 0.000 0.994 272 I CA -0.367 60.772 61.300 -0.268 0.000 1.158 272 I CB 1.667 39.529 38.000 -0.230 0.000 1.315 272 I HN 0.468 nan 8.210 nan 0.000 0.451 273 G N 4.735 113.065 108.800 -0.783 0.000 2.846 273 G HA2 0.627 4.587 3.960 0.000 0.000 0.299 273 G HA3 0.627 4.587 3.960 0.000 0.000 0.299 273 G C -1.815 172.616 174.900 -0.781 0.000 1.242 273 G CA -0.322 44.340 45.100 -0.731 0.000 0.800 273 G HN 0.570 nan 8.290 nan 0.000 0.538 274 E N -1.583 118.365 120.200 -0.420 0.000 2.375 274 E HA 0.531 4.881 4.350 0.000 0.000 0.280 274 E C -0.110 176.546 176.600 0.092 0.000 0.972 274 E CA 0.156 56.482 56.400 -0.123 0.000 0.782 274 E CB 1.734 31.387 29.700 -0.079 0.000 1.229 274 E HN 2.019 nan 8.360 nan 0.000 0.439 275 G N 2.747 111.660 108.800 0.188 0.000 2.297 275 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 275 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 275 G C -0.856 174.166 174.900 0.202 0.000 1.267 275 G CA 0.075 45.276 45.100 0.168 0.000 1.127 275 G HN 0.730 nan 8.290 nan 0.000 0.498 276 D N -0.667 119.812 120.400 0.131 0.000 2.650 276 D HA 0.285 4.925 4.640 0.000 0.000 0.265 276 D C 0.989 177.299 176.300 0.016 0.000 1.339 276 D CA 0.337 54.382 54.000 0.076 0.000 0.816 276 D CB 0.435 41.270 40.800 0.060 0.000 1.091 276 D HN 0.571 nan 8.370 nan 0.000 0.483 277 E N 0.956 121.175 120.200 0.031 0.000 2.110 277 E HA -0.068 4.282 4.350 0.000 0.000 0.193 277 E C -0.638 175.876 176.600 -0.143 0.000 0.988 277 E CA 1.341 57.726 56.400 -0.026 0.000 0.804 277 E CB -0.449 29.283 29.700 0.053 0.000 0.745 277 E HN 0.382 nan 8.360 nan 0.000 0.458 278 P HA -0.036 nan 4.420 nan 0.000 0.234 278 P C 0.623 177.854 177.300 -0.115 0.000 1.175 278 P CA 0.614 63.533 63.100 -0.301 0.000 0.801 278 P CB 0.153 31.468 31.700 -0.641 0.000 0.891 279 T N 0.491 115.023 114.554 -0.036 0.000 2.701 279 T HA 0.084 4.434 4.350 0.000 0.000 0.354 279 T C 0.065 174.601 174.700 -0.273 0.000 1.085 279 T CA 0.331 62.459 62.100 0.047 0.000 1.094 279 T CB 0.043 68.955 68.868 0.073 0.000 1.010 279 T HN -0.234 nan 8.240 nan 0.000 0.548 280 V N 2.698 122.271 119.914 -0.569 0.000 2.914 280 V HA 0.330 4.450 4.120 0.000 0.000 0.314 280 V C -0.371 175.536 176.094 -0.312 0.000 1.084 280 V CA -1.118 60.864 62.300 -0.528 0.000 0.963 280 V CB 2.082 33.407 31.823 -0.830 0.000 1.025 280 V HN 0.861 nan 8.190 nan 0.000 0.432 281 D N 2.386 122.664 120.400 -0.204 0.000 2.533 281 D HA 0.377 5.017 4.640 0.000 0.000 0.236 281 D C 1.216 177.452 176.300 -0.107 0.000 1.137 281 D CA 2.158 56.086 54.000 -0.120 0.000 0.867 281 D CB 0.813 41.563 40.800 -0.083 0.000 1.170 281 D HN 1.056 nan 8.370 nan 0.000 0.474 282 G N 1.451 110.211 108.800 -0.066 0.000 2.234 282 G HA2 -0.044 3.916 3.960 0.000 0.000 0.260 282 G HA3 -0.044 3.916 3.960 0.000 0.000 0.260 282 G C 0.692 175.574 174.900 -0.030 0.000 0.987 282 G CA 0.246 45.321 45.100 -0.041 0.000 0.625 282 G HN 1.474 nan 8.290 nan 0.000 0.532 283 G N -1.404 107.359 108.800 -0.063 0.000 2.712 283 G HA2 0.255 4.215 3.960 0.000 0.000 0.686 283 G HA3 0.255 4.215 3.960 0.000 0.000 0.686 283 G C -0.253 174.648 174.900 0.001 0.000 1.181 283 G CA -0.160 44.939 45.100 -0.002 0.000 0.762 283 G HN 1.216 nan 8.290 nan 0.000 0.641 284 F N 0.270 120.275 119.950 0.092 0.000 2.578 284 F HA 0.312 4.839 4.527 0.000 0.000 0.376 284 F C 1.653 177.516 175.800 0.106 0.000 1.085 284 F CA 0.086 58.140 58.000 0.090 0.000 1.260 284 F CB 0.855 39.924 39.000 0.115 0.000 1.095 284 F HN 0.373 nan 8.300 nan 0.000 0.573 285 V N 5.268 125.315 119.914 0.223 0.000 2.540 285 V HA -0.059 4.061 4.120 0.000 0.000 0.297 285 V C 0.602 176.803 176.094 0.177 0.000 1.024 285 V CA -0.367 62.024 62.300 0.151 0.000 1.105 285 V CB -0.016 31.863 31.823 0.094 0.000 0.938 285 V HN 0.932 nan 8.190 nan 0.000 0.482 286 N N 2.649 121.433 118.700 0.141 0.000 2.747 286 N HA -0.245 4.495 4.740 0.000 0.000 0.249 286 N C -0.257 175.376 175.510 0.205 0.000 1.107 286 N CA 1.666 54.793 53.050 0.129 0.000 0.707 286 N CB -0.948 37.599 38.487 0.101 0.000 1.054 286 N HN 0.941 nan 8.380 nan 0.000 0.555 287 Y N -1.091 119.252 120.300 0.072 0.000 3.261 287 Y HA 0.504 5.054 4.550 0.000 0.000 0.157 287 Y C 1.247 177.186 175.900 0.064 0.000 0.889 287 Y CA 1.574 59.709 58.100 0.058 0.000 1.869 287 Y CB 0.391 38.887 38.460 0.060 0.000 1.379 287 Y HN 0.166 nan 8.280 nan 0.000 0.306 288 G N 0.624 109.511 108.800 0.145 0.000 2.332 288 G HA2 0.173 4.133 3.960 0.000 0.000 0.265 288 G HA3 0.173 4.133 3.960 0.000 0.000 0.265 288 G C -1.730 173.324 174.900 0.256 0.000 1.329 288 G CA -0.787 44.327 45.100 0.024 0.000 0.949 288 G HN 0.162 nan 8.290 nan 0.000 0.476 289 E N -0.662 119.627 120.200 0.149 0.000 2.179 289 E HA 0.570 4.920 4.350 0.000 0.000 0.275 289 E C -0.533 176.206 176.600 0.232 0.000 0.945 289 E CA -0.760 55.769 56.400 0.214 0.000 0.792 289 E CB 2.776 32.538 29.700 0.103 0.000 1.125 289 E HN 0.335 nan 8.360 nan 0.000 0.397 290 V N 2.255 122.351 119.914 0.303 0.000 2.644 290 V HA 0.299 4.419 4.120 0.000 0.000 0.295 290 V C -0.396 175.795 176.094 0.161 0.000 1.053 290 V CA -0.110 62.333 62.300 0.238 0.000 0.987 290 V CB 1.526 33.487 31.823 0.231 0.000 1.006 290 V HN 0.783 nan 8.190 nan 0.000 0.472 291 D N 2.009 122.501 120.400 0.154 0.000 2.540 291 D HA 0.477 5.118 4.640 0.000 0.000 0.194 291 D C -0.355 176.024 176.300 0.133 0.000 1.291 291 D CA 0.804 54.883 54.000 0.132 0.000 1.158 291 D CB 0.163 41.019 40.800 0.093 0.000 1.474 291 D HN 0.955 nan 8.370 nan 0.000 0.578 292 G N 1.636 110.540 108.800 0.173 0.000 2.344 292 G HA2 0.343 4.303 3.960 0.000 0.000 0.282 292 G HA3 0.343 4.303 3.960 0.000 0.000 0.282 292 G C -3.034 171.956 174.900 0.149 0.000 1.281 292 G CA -0.767 44.413 45.100 0.134 0.000 0.877 292 G HN 0.126 nan 8.290 nan 0.000 0.494 293 P HA 0.421 nan 4.420 nan 0.000 0.264 293 P C -1.135 176.217 177.300 0.087 0.000 1.193 293 P CA 0.503 63.606 63.100 0.004 0.000 0.763 293 P CB 0.095 31.804 31.700 0.015 0.000 0.810 294 Y N -0.230 120.073 120.300 0.006 0.000 2.625 294 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 294 Y C -1.215 174.656 175.900 -0.048 0.000 1.123 294 Y CA -1.175 56.925 58.100 0.001 0.000 1.046 294 Y CB 0.646 39.113 38.460 0.012 0.000 1.299 294 Y HN 0.150 nan 8.280 nan 0.000 0.464 295 T N 3.191 117.897 114.554 0.254 0.000 2.916 295 T HA 0.555 4.905 4.350 0.000 0.000 0.298 295 T C -1.125 173.685 174.700 0.184 0.000 1.031 295 T CA -0.648 61.503 62.100 0.086 0.000 0.993 295 T CB 1.267 70.027 68.868 -0.179 0.000 1.045 295 T HN 0.666 nan 8.240 nan 0.000 0.454 296 L N 3.037 124.347 121.223 0.145 0.000 2.277 296 L HA 0.546 4.886 4.340 0.000 0.000 0.284 296 L C -0.430 176.472 176.870 0.054 0.000 1.028 296 L CA -0.966 53.933 54.840 0.097 0.000 0.835 296 L CB 1.193 43.310 42.059 0.097 0.000 1.215 296 L HN 0.335 nan 8.230 nan 0.000 0.425 297 V N 3.778 123.734 119.914 0.070 0.000 2.439 297 V HA 0.172 4.292 4.120 0.000 0.000 0.282 297 V C 0.516 176.645 176.094 0.059 0.000 1.039 297 V CA -0.721 61.626 62.300 0.078 0.000 0.913 297 V CB 1.661 33.566 31.823 0.136 0.000 0.983 297 V HN 0.640 nan 8.190 nan 0.000 0.460 298 K N 3.811 124.245 120.400 0.057 0.000 2.451 298 K HA 0.415 4.735 4.320 0.000 0.000 0.280 298 K C 0.810 177.445 176.600 0.058 0.000 1.020 298 K CA 1.100 57.422 56.287 0.059 0.000 1.008 298 K CB 0.055 32.597 32.500 0.069 0.000 0.917 298 K HN 1.097 nan 8.250 nan 0.000 0.478 299 G N 2.326 111.155 108.800 0.049 0.000 2.553 299 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 299 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 299 G C -0.475 174.439 174.900 0.023 0.000 1.277 299 G CA -0.118 45.004 45.100 0.037 0.000 0.910 299 G HN 0.926 nan 8.290 nan 0.000 0.576 300 S N -1.645 114.061 115.700 0.010 0.000 2.713 300 S HA 0.806 5.276 4.470 0.000 0.000 0.283 300 S C -0.387 174.200 174.600 -0.022 0.000 1.161 300 S CA -0.097 58.097 58.200 -0.009 0.000 0.999 300 S CB 2.252 65.441 63.200 -0.018 0.000 1.039 300 S HN 1.728 nan 8.310 nan 0.000 0.548 301 V N 2.482 122.368 119.914 -0.046 0.000 2.733 301 V HA 0.487 4.607 4.120 0.000 0.000 0.306 301 V C -2.348 173.692 176.094 -0.089 0.000 1.084 301 V CA -1.832 60.423 62.300 -0.074 0.000 0.905 301 V CB 2.124 33.892 31.823 -0.093 0.000 1.010 301 V HN 0.933 nan 8.190 nan 0.000 0.424 302 P HA 0.347 nan 4.420 nan 0.000 0.268 302 P C 0.183 177.416 177.300 -0.112 0.000 1.208 302 P CA 0.989 64.024 63.100 -0.109 0.000 0.777 302 P CB 0.612 32.241 31.700 -0.120 0.000 0.875 303 G N 1.450 110.192 108.800 -0.097 0.000 2.699 303 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 303 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 303 G C -3.196 171.674 174.900 -0.050 0.000 1.301 303 G CA -0.657 44.398 45.100 -0.075 0.000 0.816 303 G HN 0.608 nan 8.290 nan 0.000 0.595 304 P HA 0.409 nan 4.420 nan 0.000 0.287 304 P C -0.784 176.514 177.300 -0.002 0.000 1.296 304 P CA -0.640 62.458 63.100 -0.004 0.000 0.811 304 P CB 0.991 32.706 31.700 0.024 0.000 1.211 305 D N 0.714 121.117 120.400 0.004 0.000 2.424 305 D HA 0.040 4.680 4.640 0.000 0.000 0.244 305 D C 0.768 177.142 176.300 0.124 0.000 1.134 305 D CA 0.555 54.553 54.000 -0.003 0.000 0.881 305 D CB 0.410 41.219 40.800 0.015 0.000 1.191 305 D HN 0.452 nan 8.370 nan 0.000 0.445 306 K N -0.312 120.199 120.400 0.185 0.000 3.606 306 K HA -0.173 4.147 4.320 0.000 0.000 0.255 306 K C 0.692 177.460 176.600 0.280 0.000 1.053 306 K CA 0.495 56.950 56.287 0.280 0.000 1.054 306 K CB -0.675 31.942 32.500 0.195 0.000 1.288 306 K HN 0.374 nan 8.250 nan 0.000 0.553 307 R N 1.892 122.490 120.500 0.164 0.000 2.594 307 R HA 0.214 4.554 4.340 0.000 0.000 0.272 307 R C -0.336 176.006 176.300 0.070 0.000 1.074 307 R CA -0.363 55.809 56.100 0.121 0.000 1.105 307 R CB 0.408 30.724 30.300 0.025 0.000 1.008 307 R HN 0.116 nan 8.270 nan 0.000 0.472 308 L N 6.263 127.475 121.223 -0.017 0.000 2.433 308 L HA 0.180 4.520 4.340 0.000 0.000 0.275 308 L C -0.693 176.000 176.870 -0.294 0.000 1.128 308 L CA 0.087 54.727 54.840 -0.332 0.000 0.875 308 L CB 0.891 42.767 42.059 -0.304 0.000 1.171 308 L HN 0.401 nan 8.230 nan 0.000 0.463 309 V N 3.738 123.446 119.914 -0.344 0.000 2.769 309 V HA 0.724 4.844 4.120 0.000 0.000 0.312 309 V C -0.038 175.801 176.094 -0.425 0.000 1.058 309 V CA -0.920 61.157 62.300 -0.371 0.000 0.952 309 V CB 1.708 33.296 31.823 -0.391 0.000 1.019 309 V HN 0.786 nan 8.190 nan 0.000 0.445 310 R N 2.280 122.516 120.500 -0.440 0.000 2.637 310 R HA 0.659 5.000 4.340 0.000 0.000 0.291 310 R C -1.611 174.580 176.300 -0.181 0.000 0.963 310 R CA -0.364 55.593 56.100 -0.239 0.000 0.901 310 R CB 2.197 32.362 30.300 -0.224 0.000 1.160 310 R HN 0.759 nan 8.270 nan 0.000 0.457 311 F N 1.182 121.319 119.950 0.312 0.000 2.507 311 F HA 0.589 5.116 4.527 0.000 0.000 0.327 311 F C 0.654 176.711 175.800 0.428 0.000 1.068 311 F CA -0.725 57.428 58.000 0.254 0.000 0.965 311 F CB 1.503 40.444 39.000 -0.097 0.000 1.192 311 F HN 0.162 nan 8.300 nan 0.000 0.476 312 R N 2.066 122.885 120.500 0.532 0.000 2.604 312 R HA 0.373 4.713 4.340 0.000 0.000 0.261 312 R C -3.530 173.025 176.300 0.424 0.000 1.080 312 R CA -1.877 54.413 56.100 0.318 0.000 0.917 312 R CB 2.323 32.248 30.300 -0.625 0.000 1.252 312 R HN 0.252 nan 8.270 nan 0.000 0.456 313 P HA 0.025 nan 4.420 nan 0.000 0.264 313 P C -0.600 176.803 177.300 0.172 0.000 1.193 313 P CA 0.282 63.548 63.100 0.278 0.000 0.763 313 P CB 0.662 32.391 31.700 0.047 0.000 0.810 314 A N 3.715 126.655 122.820 0.201 0.000 2.580 314 A HA 0.038 4.358 4.320 0.000 0.000 0.244 314 A C 1.364 178.987 177.584 0.066 0.000 1.045 314 A CA 0.315 52.429 52.037 0.128 0.000 0.761 314 A CB -0.501 18.597 19.000 0.164 0.000 0.962 314 A HN 0.570 nan 8.150 nan 0.000 0.512 315 V N 0.727 120.654 119.914 0.022 0.000 3.649 315 V HA 0.271 4.391 4.120 0.000 0.000 0.275 315 V C 0.733 176.830 176.094 0.005 0.000 1.281 315 V CA 0.955 63.258 62.300 0.005 0.000 1.143 315 V CB -1.166 30.642 31.823 -0.025 0.000 0.892 315 V HN 0.968 nan 8.190 nan 0.000 0.441 316 R N -0.477 120.026 120.500 0.005 0.000 2.797 316 R HA 0.490 4.830 4.340 0.000 0.000 0.230 316 R C -3.388 172.897 176.300 -0.026 0.000 1.591 316 R CA -1.124 54.971 56.100 -0.008 0.000 1.501 316 R CB -0.111 30.180 30.300 -0.013 0.000 1.524 316 R HN 0.256 nan 8.270 nan 0.000 0.711 317 P HA 0.257 nan 4.420 nan 0.000 0.278 317 P C -0.290 176.946 177.300 -0.106 0.000 1.238 317 P CA -0.585 62.463 63.100 -0.087 0.000 0.794 317 P CB 0.889 32.583 31.700 -0.011 0.000 0.955 318 N N 0.269 118.859 118.700 -0.184 0.000 2.415 318 N HA 0.042 4.782 4.740 0.000 0.000 0.174 318 N C -0.191 175.252 175.510 -0.111 0.000 1.048 318 N CA 0.819 53.794 53.050 -0.126 0.000 0.895 318 N CB 0.267 38.679 38.487 -0.125 0.000 1.036 318 N HN 0.490 nan 8.380 nan 0.000 0.449 319 D N 0.394 120.687 120.400 -0.178 0.000 2.350 319 D HA 0.195 4.835 4.640 0.000 0.000 0.238 319 D C -0.128 176.218 176.300 0.078 0.000 0.989 319 D CA -0.401 53.568 54.000 -0.051 0.000 0.921 319 D CB 1.672 42.452 40.800 -0.033 0.000 1.297 319 D HN -0.175 nan 8.370 nan 0.000 0.490 320 Q N 0.580 120.449 119.800 0.115 0.000 2.368 320 Q HA 0.341 4.681 4.340 0.000 0.000 0.237 320 Q C -2.450 173.671 176.000 0.200 0.000 0.987 320 Q CA -1.145 54.736 55.803 0.129 0.000 0.896 320 Q CB 0.599 29.383 28.738 0.076 0.000 1.241 320 Q HN 0.058 nan 8.270 nan 0.000 0.485 321 P HA 0.292 nan 4.420 nan 0.000 0.275 321 P C -1.280 176.044 177.300 0.040 0.000 1.228 321 P CA -0.143 63.008 63.100 0.086 0.000 0.786 321 P CB 0.713 32.441 31.700 0.047 0.000 0.927 322 R N 1.868 122.363 120.500 -0.009 0.000 2.639 322 R HA 0.302 4.642 4.340 0.000 0.000 0.273 322 R C -0.400 175.877 176.300 -0.039 0.000 1.732 322 R CA -0.353 55.743 56.100 -0.007 0.000 1.586 322 R CB -0.073 30.234 30.300 0.011 0.000 1.263 322 R HN 0.423 nan 8.270 nan 0.000 0.615 323 L N 1.363 122.565 121.223 -0.034 0.000 2.536 323 L HA -0.046 4.294 4.340 0.000 0.000 0.294 323 L C 0.094 176.943 176.870 -0.035 0.000 1.257 323 L CA 0.324 55.140 54.840 -0.040 0.000 0.850 323 L CB 0.095 42.136 42.059 -0.029 0.000 1.105 323 L HN 0.597 nan 8.230 nan 0.000 0.517 324 D N 0.408 120.784 120.400 -0.039 0.000 3.060 324 D HA -0.136 4.504 4.640 0.000 0.000 0.209 324 D C -2.342 173.946 176.300 -0.021 0.000 1.232 324 D CA 0.099 54.081 54.000 -0.031 0.000 0.841 324 D CB -0.900 39.885 40.800 -0.025 0.000 0.863 324 D HN 0.335 nan 8.370 nan 0.000 0.389 325 P HA 0.051 nan 4.420 nan 0.000 0.271 325 P C -0.172 177.129 177.300 0.002 0.000 1.218 325 P CA -0.227 62.868 63.100 -0.009 0.000 0.780 325 P CB 0.664 32.357 31.700 -0.011 0.000 0.901 326 E N 1.919 122.125 120.200 0.010 0.000 2.180 326 E HA 0.198 4.548 4.350 0.000 0.000 0.283 326 E C -1.016 175.600 176.600 0.026 0.000 1.061 326 E CA -0.451 55.959 56.400 0.017 0.000 0.861 326 E CB 0.359 30.070 29.700 0.018 0.000 1.056 326 E HN 0.102 nan 8.360 nan 0.000 0.407 327 V N 6.826 126.757 119.914 0.028 0.000 2.350 327 V HA 0.203 4.323 4.120 0.000 0.000 0.276 327 V C 1.080 177.205 176.094 0.051 0.000 1.028 327 V CA -0.253 62.069 62.300 0.037 0.000 0.860 327 V CB 1.145 32.984 31.823 0.026 0.000 0.990 327 V HN 0.767 nan 8.190 nan 0.000 0.453 328 R N 3.010 123.556 120.500 0.076 0.000 2.254 328 R HA 0.181 4.521 4.340 0.000 0.000 0.195 328 R C -0.456 175.953 176.300 0.182 0.000 0.957 328 R CA 0.442 56.602 56.100 0.099 0.000 1.024 328 R CB 0.519 30.870 30.300 0.084 0.000 0.952 328 R HN 0.633 nan 8.270 nan 0.000 0.484 329 Y N -0.655 119.647 120.300 0.002 0.000 2.519 329 Y HA 0.306 4.856 4.550 0.000 0.000 0.336 329 Y C -1.690 174.186 175.900 -0.039 0.000 1.089 329 Y CA -1.307 56.783 58.100 -0.015 0.000 1.025 329 Y CB 1.743 40.197 38.460 -0.009 0.000 1.318 329 Y HN -0.378 nan 8.280 nan 0.000 0.452 330 V N 4.926 124.324 119.914 -0.861 0.000 2.419 330 V HA 0.300 4.420 4.120 0.000 0.000 0.287 330 V C -0.117 175.327 176.094 -1.083 0.000 1.017 330 V CA -0.829 61.041 62.300 -0.717 0.000 0.844 330 V CB 1.397 33.007 31.823 -0.355 0.000 1.011 330 V HN 0.830 nan 8.190 nan 0.000 0.429 331 S N 3.949 119.017 115.700 -1.054 0.000 2.549 331 S HA 0.166 4.636 4.470 0.000 0.000 0.286 331 S C 0.903 175.239 174.600 -0.440 0.000 1.314 331 S CA 0.060 57.796 58.200 -0.773 0.000 1.062 331 S CB 0.168 62.861 63.200 -0.844 0.000 0.865 331 S HN 0.773 nan 8.310 nan 0.000 0.498 332 N N 2.392 120.927 118.700 -0.275 0.000 2.160 332 N HA 0.072 4.812 4.740 0.000 0.000 0.226 332 N C -0.331 175.092 175.510 -0.144 0.000 1.256 332 N CA -0.193 52.731 53.050 -0.209 0.000 0.890 332 N CB 0.503 38.895 38.487 -0.159 0.000 1.116 332 N HN 0.759 nan 8.380 nan 0.000 0.517 333 E N 1.653 121.799 120.200 -0.091 0.000 2.414 333 E HA 0.001 4.351 4.350 0.000 0.000 0.263 333 E C -0.000 176.555 176.600 -0.076 0.000 1.000 333 E CA 0.096 56.472 56.400 -0.040 0.000 0.914 333 E CB 0.719 30.436 29.700 0.028 0.000 0.948 333 E HN -0.012 nan 8.360 nan 0.000 0.444 334 S N 3.319 118.980 115.700 -0.065 0.000 2.571 334 S HA -0.104 4.366 4.470 0.000 0.000 0.298 334 S C 0.671 175.232 174.600 -0.065 0.000 1.280 334 S CA -0.074 58.079 58.200 -0.078 0.000 1.052 334 S CB 0.227 63.399 63.200 -0.046 0.000 0.799 334 S HN 0.565 nan 8.310 nan 0.000 0.501 335 N N 2.784 121.432 118.700 -0.087 0.000 2.383 335 N HA 0.117 4.857 4.740 0.000 0.000 0.192 335 N C -0.485 175.017 175.510 -0.013 0.000 1.141 335 N CA 0.294 53.316 53.050 -0.046 0.000 0.851 335 N CB 0.241 38.694 38.487 -0.056 0.000 0.976 335 N HN 0.627 nan 8.380 nan 0.000 0.465 336 Q N -0.107 119.684 119.800 -0.016 0.000 2.400 336 Q HA 0.626 4.966 4.340 0.000 0.000 0.255 336 Q C 0.068 176.067 176.000 -0.002 0.000 1.008 336 Q CA -0.662 55.139 55.803 -0.004 0.000 0.841 336 Q CB 1.633 30.368 28.738 -0.004 0.000 1.220 336 Q HN 0.200 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.802 108.800 0.003 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.102 45.100 0.004 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925