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 1vqp_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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 0.665 120.463 119.800 -0.004 0.000 2.398 2 Q HA -0.113 4.227 4.340 0.000 0.000 0.355 2 Q C -2.090 173.908 176.000 -0.004 0.000 1.334 2 Q CA 0.732 56.532 55.803 -0.006 0.000 0.993 2 Q CB -1.162 27.571 28.738 -0.009 0.000 1.112 2 Q HN 0.344 nan 8.270 nan 0.000 0.305 3 P HA 0.164 nan 4.420 nan 0.000 0.272 3 P C -0.123 177.176 177.300 -0.001 0.000 1.230 3 P CA -0.170 62.930 63.100 -0.001 0.000 0.788 3 P CB 0.703 32.404 31.700 0.002 0.000 0.949 4 S N 1.326 117.026 115.700 0.000 0.000 2.624 4 S HA 0.506 4.976 4.470 0.000 0.000 0.263 4 S C 0.074 174.676 174.600 0.003 0.000 1.287 4 S CA -0.344 57.856 58.200 0.001 0.000 0.990 4 S CB 0.337 63.538 63.200 0.002 0.000 0.950 4 S HN 0.517 nan 8.310 nan 0.000 0.561 5 R N 0.914 121.416 120.500 0.004 0.000 2.979 5 R HA 0.236 4.576 4.340 0.000 0.000 0.245 5 R C -3.371 172.934 176.300 0.009 0.000 1.104 5 R CA -1.011 55.093 56.100 0.007 0.000 1.056 5 R CB 0.235 30.538 30.300 0.006 0.000 1.265 5 R HN 0.485 nan 8.270 nan 0.000 0.470 6 P HA 0.173 nan 4.420 nan 0.000 0.270 6 P C -0.780 176.533 177.300 0.021 0.000 1.223 6 P CA -0.405 62.706 63.100 0.019 0.000 0.785 6 P CB 0.464 32.180 31.700 0.027 0.000 0.923 7 R N 0.847 121.359 120.500 0.020 0.000 2.726 7 R HA 0.330 4.670 4.340 0.000 0.000 0.272 7 R C -0.197 176.130 176.300 0.045 0.000 1.097 7 R CA -0.289 55.819 56.100 0.015 0.000 1.198 7 R CB -0.119 30.178 30.300 -0.005 0.000 1.114 7 R HN 0.124 nan 8.270 nan 0.000 0.550 8 K N 1.260 121.689 120.400 0.047 0.000 2.273 8 K HA 0.353 4.673 4.320 0.000 0.000 0.287 8 K C 0.253 177.005 176.600 0.253 0.000 1.089 8 K CA 0.628 56.986 56.287 0.119 0.000 0.909 8 K CB 0.450 33.017 32.500 0.111 0.000 1.123 8 K HN 0.918 nan 8.250 nan 0.000 0.473 9 G N 1.515 110.468 108.800 0.255 0.000 2.758 9 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 9 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 9 G C -0.471 174.630 174.900 0.335 0.000 1.389 9 G CA -0.447 44.863 45.100 0.350 0.000 0.845 9 G HN 0.525 nan 8.290 nan 0.000 0.572 10 S N -0.825 115.056 115.700 0.303 0.000 2.562 10 S HA 0.540 5.010 4.470 0.000 0.000 0.275 10 S C 1.112 175.953 174.600 0.401 0.000 1.281 10 S CA -0.606 57.783 58.200 0.315 0.000 1.045 10 S CB 1.046 64.471 63.200 0.375 0.000 0.962 10 S HN 0.983 nan 8.310 nan 0.000 0.503 11 L N 4.723 126.108 121.223 0.271 0.000 2.592 11 L HA 0.371 4.711 4.340 0.000 0.000 0.227 11 L C 1.972 178.938 176.870 0.160 0.000 1.127 11 L CA 0.721 55.691 54.840 0.216 0.000 0.884 11 L CB -0.451 41.670 42.059 0.104 0.000 1.065 11 L HN 0.912 nan 8.230 nan 0.000 0.457 12 G N -2.296 106.603 108.800 0.166 0.000 3.042 12 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 12 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 12 G C 0.511 175.256 174.900 -0.258 0.000 1.166 12 G CA 0.013 45.074 45.100 -0.065 0.000 0.767 12 G HN 0.266 nan 8.290 nan 0.000 0.546 13 F N 1.055 121.003 119.950 -0.003 0.000 2.850 13 F HA 0.457 4.984 4.527 0.000 0.000 0.329 13 F C 1.141 176.885 175.800 -0.094 0.000 1.182 13 F CA -1.159 56.804 58.000 -0.062 0.000 1.270 13 F CB 0.922 39.864 39.000 -0.095 0.000 0.979 13 F HN 0.070 nan 8.300 nan 0.000 0.506 14 G N 0.505 109.361 108.800 0.093 0.000 2.552 14 G HA2 0.642 4.602 3.960 0.000 0.000 0.324 14 G HA3 0.642 4.602 3.960 0.000 0.000 0.324 14 G C -2.291 172.620 174.900 0.017 0.000 1.217 14 G CA -1.274 43.862 45.100 0.062 0.000 0.989 14 G HN -0.048 nan 8.290 nan 0.000 0.490 15 P HA 0.350 nan 4.420 nan 0.000 0.274 15 P C -0.627 176.653 177.300 -0.032 0.000 1.231 15 P CA -0.611 62.513 63.100 0.040 0.000 0.790 15 P CB 1.264 32.992 31.700 0.047 0.000 0.951 16 R N 1.321 121.805 120.500 -0.027 0.000 4.154 16 R HA 0.109 4.449 4.340 0.000 0.000 0.186 16 R C 0.705 176.995 176.300 -0.017 0.000 1.750 16 R CA 0.087 56.056 56.100 -0.219 0.000 1.431 16 R CB -0.683 29.525 30.300 -0.153 0.000 1.383 16 R HN 0.474 nan 8.270 nan 0.000 0.788 17 K N -0.542 119.860 120.400 0.003 0.000 2.280 17 K HA 0.486 4.806 4.320 0.000 0.000 0.234 17 K C -0.512 176.253 176.600 0.274 0.000 1.028 17 K CA -1.030 55.343 56.287 0.143 0.000 0.882 17 K CB 1.416 33.969 32.500 0.088 0.000 1.194 17 K HN -0.013 nan 8.250 nan 0.000 0.458 18 R N 0.961 121.598 120.500 0.229 0.000 2.449 18 R HA 0.043 4.383 4.340 0.000 0.000 0.296 18 R C 0.054 176.496 176.300 0.236 0.000 1.047 18 R CA -0.138 56.136 56.100 0.290 0.000 1.018 18 R CB 0.908 31.341 30.300 0.222 0.000 0.962 18 R HN 0.624 nan 8.270 nan 0.000 0.428 19 S N 1.394 117.210 115.700 0.194 0.000 2.558 19 S HA -0.049 4.421 4.470 0.000 0.000 0.288 19 S C 1.145 175.788 174.600 0.071 0.000 1.318 19 S CA -0.169 58.045 58.200 0.024 0.000 1.056 19 S CB 0.868 63.934 63.200 -0.224 0.000 0.853 19 S HN 0.615 nan 8.310 nan 0.000 0.505 20 T N 3.561 118.136 114.554 0.034 0.000 2.896 20 T HA 0.072 4.422 4.350 0.000 0.000 0.263 20 T C 0.331 175.052 174.700 0.034 0.000 1.050 20 T CA 0.840 62.968 62.100 0.046 0.000 1.140 20 T CB 0.015 68.901 68.868 0.030 0.000 0.877 20 T HN 0.520 nan 8.240 nan 0.000 0.457 21 S N 0.747 116.440 115.700 -0.011 0.000 2.552 21 S HA 0.287 4.757 4.470 0.000 0.000 0.314 21 S C 0.680 175.236 174.600 -0.074 0.000 1.099 21 S CA -0.678 57.511 58.200 -0.019 0.000 1.070 21 S CB 2.358 65.543 63.200 -0.026 0.000 0.998 21 S HN 0.376 nan 8.310 nan 0.000 0.474 22 E N 2.458 122.635 120.200 -0.038 0.000 2.204 22 E HA -0.072 4.278 4.350 0.000 0.000 0.194 22 E C -0.028 176.503 176.600 -0.116 0.000 0.989 22 E CA 0.736 57.080 56.400 -0.094 0.000 0.824 22 E CB 0.244 29.973 29.700 0.048 0.000 0.756 22 E HN 0.503 nan 8.360 nan 0.000 0.477 23 T N 3.401 117.908 114.554 -0.079 0.000 2.761 23 T HA 0.190 4.540 4.350 0.000 0.000 0.296 23 T C -2.475 172.135 174.700 -0.150 0.000 0.934 23 T CA -1.389 60.650 62.100 -0.102 0.000 1.091 23 T CB 1.317 70.155 68.868 -0.051 0.000 0.896 23 T HN 0.057 nan 8.240 nan 0.000 0.515 24 P HA 0.190 nan 4.420 nan 0.000 0.269 24 P C -0.456 176.652 177.300 -0.319 0.000 1.209 24 P CA -0.364 62.551 63.100 -0.309 0.000 0.776 24 P CB 0.520 31.963 31.700 -0.428 0.000 0.876 25 R N 2.945 123.261 120.500 -0.307 0.000 2.422 25 R HA 0.364 4.704 4.340 0.000 0.000 0.307 25 R C -0.440 175.697 176.300 -0.272 0.000 1.004 25 R CA -0.654 55.319 56.100 -0.213 0.000 0.882 25 R CB 0.070 30.323 30.300 -0.078 0.000 1.164 25 R HN 0.443 nan 8.270 nan 0.000 0.489 26 F N 1.874 121.689 119.950 -0.226 0.000 2.563 26 F HA -0.026 4.501 4.527 0.000 0.000 0.363 26 F C 1.885 177.441 175.800 -0.406 0.000 1.123 26 F CA 0.382 58.123 58.000 -0.431 0.000 1.307 26 F CB 0.660 39.121 39.000 -0.900 0.000 1.115 26 F HN 0.558 nan 8.300 nan 0.000 0.592 27 N N -0.304 118.313 118.700 -0.138 0.000 2.214 27 N HA 0.200 4.940 4.740 0.000 0.000 0.214 27 N C -0.542 174.854 175.510 -0.190 0.000 1.132 27 N CA -0.173 52.798 53.050 -0.133 0.000 0.856 27 N CB 0.629 39.067 38.487 -0.081 0.000 1.020 27 N HN 0.355 nan 8.380 nan 0.000 0.509 28 S N -0.735 114.737 115.700 -0.379 0.000 2.565 28 S HA 0.492 4.962 4.470 0.000 0.000 0.269 28 S C -2.127 172.078 174.600 -0.658 0.000 1.153 28 S CA -0.766 57.224 58.200 -0.350 0.000 0.835 28 S CB 0.743 63.841 63.200 -0.170 0.000 1.122 28 S HN 0.358 nan 8.310 nan 0.000 0.462 29 W N 1.361 122.626 121.300 -0.058 0.000 2.962 29 W HA 0.548 5.208 4.660 0.000 0.000 0.341 29 W C -2.526 173.945 176.519 -0.081 0.000 1.155 29 W CA -1.775 55.511 57.345 -0.099 0.000 1.165 29 W CB 0.312 29.724 29.460 -0.081 0.000 1.435 29 W HN 0.446 nan 8.180 nan 0.000 0.546 30 P HA 0.073 nan 4.420 nan 0.000 0.271 30 P C -0.151 177.195 177.300 0.076 0.000 1.233 30 P CA -0.205 62.950 63.100 0.092 0.000 0.789 30 P CB 0.509 32.252 31.700 0.071 0.000 0.951 31 S N -0.184 115.540 115.700 0.039 0.000 2.617 31 S HA 0.213 4.683 4.470 0.000 0.000 0.269 31 S C -0.217 174.385 174.600 0.004 0.000 1.292 31 S CA -0.766 57.447 58.200 0.022 0.000 1.010 31 S CB 0.311 63.518 63.200 0.013 0.000 0.944 31 S HN 0.266 nan 8.310 nan 0.000 0.536 32 D N 1.742 122.138 120.400 -0.007 0.000 2.343 32 D HA 0.318 4.958 4.640 0.000 0.000 0.255 32 D C 0.085 176.372 176.300 -0.023 0.000 1.187 32 D CA 0.107 54.093 54.000 -0.023 0.000 0.875 32 D CB 1.126 41.909 40.800 -0.028 0.000 1.136 32 D HN 0.614 nan 8.370 nan 0.000 0.469 33 D N 0.924 121.305 120.400 -0.031 0.000 2.797 33 D HA 0.077 4.717 4.640 0.000 0.000 0.151 33 D C 1.208 177.483 176.300 -0.041 0.000 1.472 33 D CA -0.097 53.885 54.000 -0.029 0.000 1.553 33 D CB 0.247 41.034 40.800 -0.021 0.000 1.590 33 D HN 0.410 nan 8.370 nan 0.000 0.217 34 G N 0.947 109.718 108.800 -0.049 0.000 2.335 34 G HA2 0.067 4.027 3.960 0.000 0.000 0.285 34 G HA3 0.067 4.027 3.960 0.000 0.000 0.285 34 G C 0.191 175.041 174.900 -0.082 0.000 1.448 34 G CA -0.033 45.030 45.100 -0.062 0.000 1.070 34 G HN 0.203 nan 8.290 nan 0.000 0.564 35 Q N 0.278 120.014 119.800 -0.106 0.000 2.382 35 Q HA 0.238 4.578 4.340 0.000 0.000 0.229 35 Q C -2.201 173.683 176.000 -0.194 0.000 1.006 35 Q CA -1.351 54.364 55.803 -0.147 0.000 0.916 35 Q CB 0.345 28.984 28.738 -0.166 0.000 1.235 35 Q HN 0.209 nan 8.270 nan 0.000 0.512 36 P HA 0.068 nan 4.420 nan 0.000 0.266 36 P C -0.698 176.400 177.300 -0.336 0.000 1.193 36 P CA 0.346 63.282 63.100 -0.274 0.000 0.770 36 P CB 0.452 31.963 31.700 -0.314 0.000 0.836 37 G N 0.143 108.890 108.800 -0.088 0.000 2.473 37 G HA2 0.329 4.289 3.960 0.000 0.000 0.298 37 G HA3 0.329 4.289 3.960 0.000 0.000 0.298 37 G C -1.366 173.529 174.900 -0.008 0.000 1.575 37 G CA -0.628 44.478 45.100 0.010 0.000 0.846 37 G HN 0.325 nan 8.290 nan 0.000 0.585 38 V N 1.119 121.032 119.914 -0.001 0.000 2.599 38 V HA 0.100 4.220 4.120 0.000 0.000 0.300 38 V C 0.917 176.977 176.094 -0.056 0.000 1.034 38 V CA 0.518 62.787 62.300 -0.051 0.000 1.115 38 V CB 1.169 32.982 31.823 -0.017 0.000 0.934 38 V HN 0.746 nan 8.190 nan 0.000 0.485 39 Q N 3.431 123.181 119.800 -0.083 0.000 2.579 39 Q HA 0.492 4.832 4.340 0.000 0.000 0.344 39 Q C 0.585 176.696 176.000 0.185 0.000 0.997 39 Q CA 0.093 55.889 55.803 -0.010 0.000 0.991 39 Q CB 0.761 29.494 28.738 -0.008 0.000 1.279 39 Q HN 1.012 nan 8.270 nan 0.000 0.420 40 G N 0.046 108.992 108.800 0.243 0.000 2.325 40 G HA2 0.378 4.338 3.960 0.000 0.000 0.297 40 G HA3 0.378 4.338 3.960 0.000 0.000 0.297 40 G C -2.133 173.149 174.900 0.636 0.000 1.448 40 G CA -0.673 44.733 45.100 0.511 0.000 0.838 40 G HN 0.120 nan 8.290 nan 0.000 0.579 41 F N -0.448 119.822 119.950 0.533 0.000 3.052 41 F HA 0.861 5.388 4.527 0.000 0.000 0.323 41 F C -0.694 175.362 175.800 0.428 0.000 1.178 41 F CA 0.226 58.473 58.000 0.412 0.000 0.892 41 F CB 1.433 40.664 39.000 0.385 0.000 1.416 41 F HN 1.473 nan 8.300 nan 0.000 0.488 42 A N 0.500 123.250 122.820 -0.116 0.000 2.602 42 A HA 0.924 5.244 4.320 0.000 0.000 0.290 42 A C -1.059 176.546 177.584 0.036 0.000 1.114 42 A CA -0.155 51.890 52.037 0.013 0.000 0.683 42 A CB 1.418 20.301 19.000 -0.195 0.000 1.281 42 A HN 1.751 nan 8.150 nan 0.000 0.416 43 G N -1.381 107.409 108.800 -0.017 0.000 2.548 43 G HA2 0.581 4.541 3.960 0.000 0.000 0.301 43 G HA3 0.581 4.541 3.960 0.000 0.000 0.301 43 G C -2.215 172.510 174.900 -0.292 0.000 1.349 43 G CA -0.449 44.665 45.100 0.023 0.000 0.792 43 G HN 0.679 nan 8.290 nan 0.000 0.481 44 Y N 0.377 120.728 120.300 0.086 0.000 2.364 44 Y HA 0.544 5.094 4.550 0.000 0.000 0.340 44 Y C 0.644 176.531 175.900 -0.023 0.000 0.975 44 Y CA -0.753 57.374 58.100 0.046 0.000 1.089 44 Y CB 2.265 40.787 38.460 0.104 0.000 1.192 44 Y HN 0.470 nan 8.280 nan 0.000 0.454 45 K N 1.658 122.071 120.400 0.022 0.000 2.401 45 K HA 0.432 4.752 4.320 0.000 0.000 0.278 45 K C 0.205 176.539 176.600 -0.443 0.000 1.018 45 K CA 0.529 56.723 56.287 -0.156 0.000 0.981 45 K CB 0.722 33.140 32.500 -0.136 0.000 0.933 45 K HN 0.936 nan 8.250 nan 0.000 0.477 46 A N 3.411 125.770 122.820 -0.768 0.000 1.988 46 A HA 0.427 4.747 4.320 0.000 0.000 0.201 46 A C 0.673 177.523 177.584 -1.224 0.000 1.410 46 A CA 0.936 51.967 52.037 -1.677 0.000 0.832 46 A CB 0.276 18.377 19.000 -1.499 0.000 0.981 46 A HN 0.880 nan 8.150 nan 0.000 0.492 47 G N -1.738 106.551 108.800 -0.851 0.000 2.333 47 G HA2 0.439 4.399 3.960 0.000 0.000 0.288 47 G HA3 0.439 4.399 3.960 0.000 0.000 0.288 47 G C -1.214 173.586 174.900 -0.167 0.000 1.286 47 G CA -0.478 44.389 45.100 -0.388 0.000 0.865 47 G HN 0.205 nan 8.290 nan 0.000 0.506 48 M N 0.302 119.979 119.600 0.128 0.000 2.690 48 M HA 0.768 5.248 4.480 0.000 0.000 0.302 48 M C 0.171 176.617 176.300 0.243 0.000 1.234 48 M CA -0.638 54.744 55.300 0.136 0.000 0.853 48 M CB 2.733 35.381 32.600 0.080 0.000 1.748 48 M HN 1.109 nan 8.290 nan 0.000 0.469 49 T N -2.838 111.816 114.554 0.165 0.000 2.661 49 T HA 0.568 4.918 4.350 0.000 0.000 0.305 49 T C -1.430 173.363 174.700 0.154 0.000 1.441 49 T CA -0.998 61.184 62.100 0.136 0.000 0.999 49 T CB 1.683 70.570 68.868 0.030 0.000 1.650 49 T HN 0.849 nan 8.240 nan 0.000 0.489 50 H N -1.093 117.973 119.070 -0.008 0.000 2.834 50 H HA 0.881 5.437 4.556 0.000 0.000 0.369 50 H C -1.379 173.930 175.328 -0.031 0.000 1.174 50 H CA -1.159 54.890 56.048 0.001 0.000 1.165 50 H CB 1.411 31.190 29.762 0.029 0.000 1.820 50 H HN 0.776 nan 8.280 nan 0.000 0.558 51 V N 1.124 121.062 119.914 0.040 0.000 3.007 51 V HA 0.487 4.607 4.120 0.000 0.000 0.311 51 V C -1.230 174.926 176.094 0.105 0.000 1.120 51 V CA -0.718 61.566 62.300 -0.028 0.000 0.980 51 V CB 2.151 33.957 31.823 -0.028 0.000 1.033 51 V HN 0.643 nan 8.190 nan 0.000 0.429 52 V N 6.351 126.349 119.914 0.139 0.000 2.394 52 V HA 0.558 4.678 4.120 0.000 0.000 0.282 52 V C -0.318 175.837 176.094 0.101 0.000 1.031 52 V CA -0.406 61.987 62.300 0.156 0.000 0.881 52 V CB 1.104 33.044 31.823 0.196 0.000 0.982 52 V HN 0.696 nan 8.190 nan 0.000 0.451 53 L N 4.819 126.088 121.223 0.078 0.000 2.341 53 L HA 0.615 4.955 4.340 0.000 0.000 0.267 53 L C -0.197 176.702 176.870 0.047 0.000 1.009 53 L CA -0.377 54.496 54.840 0.055 0.000 0.819 53 L CB 2.335 44.421 42.059 0.046 0.000 1.323 53 L HN 0.393 nan 8.230 nan 0.000 0.425 54 V N 3.090 123.026 119.914 0.037 0.000 2.408 54 V HA 0.212 4.332 4.120 0.000 0.000 0.267 54 V C 0.483 176.594 176.094 0.029 0.000 1.047 54 V CA -0.829 61.490 62.300 0.031 0.000 0.937 54 V CB 0.831 32.670 31.823 0.026 0.000 0.999 54 V HN 0.730 nan 8.190 nan 0.000 0.472 55 N N 4.217 122.935 118.700 0.030 0.000 2.315 55 N HA -0.111 4.629 4.740 0.000 0.000 0.270 55 N C 0.683 176.209 175.510 0.027 0.000 1.329 55 N CA 0.505 53.573 53.050 0.030 0.000 0.860 55 N CB 0.744 39.248 38.487 0.029 0.000 1.095 55 N HN 0.757 nan 8.380 nan 0.000 0.487 56 D N 2.651 123.068 120.400 0.029 0.000 2.277 56 D HA -0.062 4.578 4.640 0.000 0.000 0.209 56 D C -0.266 176.052 176.300 0.031 0.000 0.970 56 D CA 0.222 54.237 54.000 0.026 0.000 0.874 56 D CB 0.227 41.039 40.800 0.021 0.000 0.982 56 D HN 0.669 nan 8.370 nan 0.000 0.504 57 E N 1.995 122.219 120.200 0.039 0.000 2.752 57 E HA -0.068 4.282 4.350 0.000 0.000 0.241 57 E C -1.569 175.050 176.600 0.032 0.000 1.016 57 E CA -0.925 55.501 56.400 0.042 0.000 0.952 57 E CB 1.097 30.824 29.700 0.045 0.000 0.921 57 E HN 0.172 nan 8.360 nan 0.000 0.515 58 P HA -0.101 nan 4.420 nan 0.000 0.234 58 P C -0.053 177.260 177.300 0.021 0.000 1.167 58 P CA 0.840 63.955 63.100 0.024 0.000 0.763 58 P CB 0.429 32.143 31.700 0.023 0.000 0.835 59 N N -0.845 117.869 118.700 0.023 0.000 2.187 59 N HA 0.040 4.780 4.740 0.000 0.000 0.212 59 N C 0.149 175.671 175.510 0.019 0.000 1.152 59 N CA 0.131 53.193 53.050 0.020 0.000 0.872 59 N CB 0.601 39.100 38.487 0.019 0.000 1.025 59 N HN 0.034 nan 8.380 nan 0.000 0.514 60 S N 1.284 116.997 115.700 0.022 0.000 2.525 60 S HA 0.362 4.832 4.470 0.000 0.000 0.278 60 S C -1.718 172.893 174.600 0.018 0.000 1.234 60 S CA -1.350 56.863 58.200 0.021 0.000 1.058 60 S CB 1.494 64.710 63.200 0.026 0.000 0.983 60 S HN -0.109 nan 8.310 nan 0.000 0.495 61 P HA 0.060 nan 4.420 nan 0.000 0.228 61 P C 0.462 177.770 177.300 0.015 0.000 1.151 61 P CA 0.784 63.892 63.100 0.014 0.000 0.770 61 P CB 0.121 31.829 31.700 0.013 0.000 0.786 62 R N -0.728 119.783 120.500 0.017 0.000 2.432 62 R HA 0.115 4.455 4.340 0.000 0.000 0.260 62 R C 0.470 176.782 176.300 0.019 0.000 0.935 62 R CA -0.263 55.848 56.100 0.018 0.000 1.080 62 R CB 0.051 30.364 30.300 0.020 0.000 1.155 62 R HN 0.280 nan 8.270 nan 0.000 0.531 63 E N 1.011 121.222 120.200 0.019 0.000 2.820 63 E HA -0.122 4.228 4.350 0.000 0.000 0.251 63 E C 0.592 177.202 176.600 0.018 0.000 0.944 63 E CA 1.099 57.510 56.400 0.020 0.000 0.955 63 E CB 0.132 29.843 29.700 0.018 0.000 0.904 63 E HN 0.478 nan 8.360 nan 0.000 0.513 64 G N 3.771 112.583 108.800 0.019 0.000 2.141 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 64 G C 0.072 174.983 174.900 0.018 0.000 0.982 64 G CA 0.301 45.411 45.100 0.017 0.000 0.662 64 G HN 0.473 nan 8.290 nan 0.000 0.527 65 M N 0.314 119.927 119.600 0.020 0.000 2.644 65 M HA 0.450 4.930 4.480 0.000 0.000 0.316 65 M C 0.017 176.333 176.300 0.026 0.000 1.200 65 M CA -0.963 54.350 55.300 0.021 0.000 0.944 65 M CB 1.226 33.838 32.600 0.019 0.000 1.691 65 M HN -0.039 nan 8.290 nan 0.000 0.471 66 E N 2.257 122.473 120.200 0.027 0.000 2.414 66 E HA 0.065 4.415 4.350 0.000 0.000 0.263 66 E C -0.936 175.689 176.600 0.041 0.000 1.000 66 E CA 0.543 56.964 56.400 0.035 0.000 0.914 66 E CB 0.572 30.291 29.700 0.031 0.000 0.948 66 E HN 0.474 nan 8.360 nan 0.000 0.444 67 E N 1.461 121.692 120.200 0.053 0.000 2.287 67 E HA 0.184 4.534 4.350 0.000 0.000 0.274 67 E C -1.325 175.321 176.600 0.076 0.000 0.896 67 E CA -0.351 56.082 56.400 0.056 0.000 0.788 67 E CB 1.241 30.969 29.700 0.047 0.000 1.244 67 E HN 0.203 nan 8.360 nan 0.000 0.408 68 T N 2.585 117.190 114.554 0.085 0.000 2.832 68 T HA 0.339 4.689 4.350 0.000 0.000 0.296 68 T C -0.520 174.238 174.700 0.098 0.000 0.968 68 T CA -0.217 61.956 62.100 0.122 0.000 1.107 68 T CB 0.783 69.725 68.868 0.122 0.000 0.916 68 T HN 0.168 nan 8.240 nan 0.000 0.517 69 V N 6.711 126.695 119.914 0.116 0.000 2.638 69 V HA 0.383 4.503 4.120 0.000 0.000 0.306 69 V C -2.423 173.736 176.094 0.110 0.000 1.052 69 V CA -2.295 60.059 62.300 0.090 0.000 0.885 69 V CB 2.053 33.918 31.823 0.070 0.000 0.999 69 V HN 0.656 nan 8.190 nan 0.000 0.424 70 P HA 0.359 nan 4.420 nan 0.000 0.275 70 P C -0.988 176.357 177.300 0.074 0.000 1.227 70 P CA -0.044 63.109 63.100 0.088 0.000 0.781 70 P CB 1.059 32.791 31.700 0.053 0.000 0.906 71 V N 3.077 123.036 119.914 0.075 0.000 2.841 71 V HA 0.376 4.496 4.120 0.000 0.000 0.310 71 V C -0.424 175.694 176.094 0.040 0.000 1.090 71 V CA -0.341 61.990 62.300 0.052 0.000 0.930 71 V CB 2.731 34.580 31.823 0.042 0.000 1.014 71 V HN 0.439 nan 8.190 nan 0.000 0.425 72 T N 3.999 118.565 114.554 0.020 0.000 2.758 72 T HA 0.442 4.792 4.350 0.000 0.000 0.285 72 T C -0.346 174.331 174.700 -0.038 0.000 0.981 72 T CA -0.271 61.819 62.100 -0.017 0.000 0.965 72 T CB 1.318 70.169 68.868 -0.027 0.000 0.927 72 T HN 0.368 nan 8.240 nan 0.000 0.448 73 V N 5.905 125.746 119.914 -0.122 0.000 2.427 73 V HA 0.323 4.443 4.120 0.000 0.000 0.268 73 V C 0.163 176.146 176.094 -0.185 0.000 1.046 73 V CA -0.298 61.904 62.300 -0.163 0.000 0.970 73 V CB -0.013 31.621 31.823 -0.316 0.000 1.001 73 V HN 0.758 nan 8.190 nan 0.000 0.476 74 I N 4.575 125.141 120.570 -0.008 0.000 2.362 74 I HA 0.368 4.538 4.170 0.000 0.000 0.289 74 I C 0.346 176.547 176.117 0.140 0.000 0.994 74 I CA -0.487 60.847 61.300 0.057 0.000 1.158 74 I CB 1.690 39.823 38.000 0.222 0.000 1.315 74 I HN 0.560 nan 8.210 nan 0.000 0.451 75 E N 4.829 125.116 120.200 0.145 0.000 2.257 75 E HA 0.155 4.505 4.350 0.000 0.000 0.278 75 E C -0.207 176.554 176.600 0.268 0.000 1.049 75 E CA -0.055 56.480 56.400 0.224 0.000 0.876 75 E CB 0.813 30.664 29.700 0.252 0.000 1.035 75 E HN 0.573 nan 8.360 nan 0.000 0.419 76 T N 0.864 115.564 114.554 0.242 0.000 3.444 76 T HA 0.323 4.673 4.350 0.000 0.000 0.265 76 T C -2.539 172.346 174.700 0.308 0.000 1.537 76 T CA -2.081 60.204 62.100 0.308 0.000 1.530 76 T CB 0.341 69.360 68.868 0.252 0.000 0.958 76 T HN 0.099 nan 8.240 nan 0.000 0.684 77 P HA 0.268 nan 4.420 nan 0.000 0.271 77 P C -2.535 174.915 177.300 0.250 0.000 1.244 77 P CA -1.168 62.046 63.100 0.190 0.000 0.793 77 P CB -0.401 31.386 31.700 0.144 0.000 0.984 78 P HA 0.134 nan 4.420 nan 0.000 0.269 78 P C -0.281 177.024 177.300 0.008 0.000 1.209 78 P CA 0.746 63.941 63.100 0.157 0.000 0.776 78 P CB 0.304 32.047 31.700 0.071 0.000 0.876 79 M N 2.102 121.598 119.600 -0.173 0.000 2.849 79 M HA 0.502 4.982 4.480 0.000 0.000 0.299 79 M C 0.299 176.443 176.300 -0.261 0.000 1.223 79 M CA -0.711 54.354 55.300 -0.391 0.000 0.856 79 M CB 1.698 33.889 32.600 -0.682 0.000 1.680 79 M HN 0.096 nan 8.290 nan 0.000 0.506 80 R N 0.456 120.815 120.500 -0.236 0.000 2.468 80 R HA 0.507 4.847 4.340 0.000 0.000 0.302 80 R C -1.186 175.152 176.300 0.063 0.000 1.041 80 R CA -0.555 55.528 56.100 -0.029 0.000 0.899 80 R CB 1.620 31.839 30.300 -0.134 0.000 1.167 80 R HN 0.797 nan 8.270 nan 0.000 0.483 81 A N 2.909 125.808 122.820 0.131 0.000 2.444 81 A HA 0.117 4.437 4.320 0.000 0.000 0.287 81 A C 1.038 178.569 177.584 -0.088 0.000 1.195 81 A CA -0.209 51.787 52.037 -0.068 0.000 0.858 81 A CB 0.411 19.232 19.000 -0.300 0.000 1.117 81 A HN 0.591 nan 8.150 nan 0.000 0.521 82 V N 2.056 121.909 119.914 -0.102 0.000 3.354 82 V HA 0.381 4.501 4.120 0.000 0.000 0.258 82 V C 1.107 176.900 176.094 -0.500 0.000 1.159 82 V CA 1.842 64.046 62.300 -0.161 0.000 1.125 82 V CB -0.265 31.562 31.823 0.006 0.000 0.774 82 V HN 1.123 nan 8.190 nan 0.000 0.464 83 A N -0.435 122.033 122.820 -0.588 0.000 2.610 83 A HA 0.684 5.004 4.320 0.000 0.000 0.291 83 A C -1.861 175.498 177.584 -0.374 0.000 1.086 83 A CA -0.373 51.227 52.037 -0.728 0.000 0.677 83 A CB 1.648 19.662 19.000 -1.642 0.000 1.278 83 A HN -0.002 nan 8.150 nan 0.000 0.414 84 L N 1.518 122.593 121.223 -0.247 0.000 2.345 84 L HA 0.611 4.951 4.340 0.000 0.000 0.274 84 L C -0.260 176.574 176.870 -0.060 0.000 0.999 84 L CA -0.268 54.497 54.840 -0.126 0.000 0.849 84 L CB 0.948 42.955 42.059 -0.087 0.000 1.220 84 L HN 0.964 nan 8.230 nan 0.000 0.422 85 R N 4.232 124.707 120.500 -0.041 0.000 2.368 85 R HA 0.784 5.124 4.340 0.000 0.000 0.302 85 R C -0.987 175.303 176.300 -0.017 0.000 1.002 85 R CA -0.276 55.806 56.100 -0.030 0.000 0.929 85 R CB 1.591 31.869 30.300 -0.036 0.000 1.073 85 R HN 0.781 nan 8.270 nan 0.000 0.464 86 A N 4.039 126.820 122.820 -0.066 0.000 2.330 86 A HA 0.506 4.826 4.320 0.000 0.000 0.327 86 A C -1.668 175.848 177.584 -0.112 0.000 1.155 86 A CA -0.574 51.457 52.037 -0.010 0.000 0.803 86 A CB 0.782 19.787 19.000 0.008 0.000 1.208 86 A HN 0.717 nan 8.150 nan 0.000 0.477 87 Y N 0.684 120.991 120.300 0.012 0.000 2.387 87 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 87 Y C 0.633 176.549 175.900 0.027 0.000 1.067 87 Y CA -0.396 57.720 58.100 0.026 0.000 1.114 87 Y CB 1.748 40.224 38.460 0.026 0.000 1.208 87 Y HN 0.808 nan 8.280 nan 0.000 0.458 88 E N 1.095 121.392 120.200 0.160 0.000 2.207 88 E HA 0.384 4.734 4.350 0.000 0.000 0.270 88 E C -1.502 175.172 176.600 0.123 0.000 0.927 88 E CA -1.080 55.389 56.400 0.115 0.000 0.799 88 E CB 1.485 31.232 29.700 0.078 0.000 1.172 88 E HN 0.373 nan 8.360 nan 0.000 0.404 89 D N 2.398 122.854 120.400 0.093 0.000 2.308 89 D HA 0.202 4.842 4.640 0.000 0.000 0.251 89 D C -0.264 176.074 176.300 0.064 0.000 1.127 89 D CA 0.245 54.290 54.000 0.076 0.000 0.876 89 D CB 1.631 42.462 40.800 0.052 0.000 1.176 89 D HN 0.619 nan 8.370 nan 0.000 0.446 90 T N -1.242 113.350 114.554 0.064 0.000 2.865 90 T HA 0.440 4.790 4.350 0.000 0.000 0.294 90 T C -2.251 172.423 174.700 -0.043 0.000 1.119 90 T CA -1.740 60.390 62.100 0.049 0.000 1.007 90 T CB 1.831 70.783 68.868 0.139 0.000 1.225 90 T HN -0.144 nan 8.240 nan 0.000 0.515 91 P HA 0.019 nan 4.420 nan 0.000 0.223 91 P C -0.040 176.885 177.300 -0.625 0.000 1.144 91 P CA 1.026 63.844 63.100 -0.471 0.000 0.783 91 P CB -0.226 31.052 31.700 -0.704 0.000 0.771 92 Y N -1.859 118.461 120.300 0.033 0.000 2.681 92 Y HA 0.494 5.044 4.550 0.000 0.000 0.267 92 Y C 1.549 177.474 175.900 0.042 0.000 1.166 92 Y CA 0.046 58.166 58.100 0.034 0.000 1.209 92 Y CB 0.069 38.550 38.460 0.034 0.000 1.161 92 Y HN -0.060 nan 8.280 nan 0.000 0.534 93 G N 0.407 109.268 108.800 0.100 0.000 2.472 93 G HA2 -0.164 3.796 3.960 0.000 0.000 0.205 93 G HA3 -0.164 3.796 3.960 0.000 0.000 0.205 93 G C -0.967 174.004 174.900 0.119 0.000 1.270 93 G CA -1.101 44.056 45.100 0.096 0.000 0.974 93 G HN 0.108 nan 8.290 nan 0.000 0.542 94 Q N 0.356 120.231 119.800 0.126 0.000 2.261 94 Q HA 0.627 4.967 4.340 0.000 0.000 0.252 94 Q C 0.200 176.363 176.000 0.271 0.000 0.915 94 Q CA -0.033 55.882 55.803 0.186 0.000 0.915 94 Q CB 1.331 30.148 28.738 0.132 0.000 1.204 94 Q HN 0.486 nan 8.270 nan 0.000 0.421 95 R N 2.455 123.127 120.500 0.286 0.000 2.621 95 R HA 0.409 4.749 4.340 0.000 0.000 0.284 95 R C -2.700 173.630 176.300 0.050 0.000 0.998 95 R CA -2.244 53.976 56.100 0.201 0.000 0.895 95 R CB 1.750 32.126 30.300 0.126 0.000 1.195 95 R HN 0.385 nan 8.270 nan 0.000 0.450 96 P HA -0.030 nan 4.420 nan 0.000 0.264 96 P C -0.123 177.067 177.300 -0.184 0.000 1.193 96 P CA 0.268 63.106 63.100 -0.437 0.000 0.763 96 P CB 0.742 32.260 31.700 -0.304 0.000 0.810 97 L N 2.627 123.748 121.223 -0.171 0.000 2.356 97 L HA 0.215 4.555 4.340 0.000 0.000 0.193 97 L C 0.482 177.333 176.870 -0.032 0.000 1.087 97 L CA 1.162 55.968 54.840 -0.056 0.000 0.817 97 L CB 0.265 42.312 42.059 -0.020 0.000 1.035 97 L HN 0.471 nan 8.230 nan 0.000 0.482 98 T N -2.866 111.670 114.554 -0.029 0.000 2.711 98 T HA 0.468 4.819 4.350 0.000 0.000 0.302 98 T C -1.309 173.423 174.700 0.055 0.000 1.373 98 T CA -0.898 61.220 62.100 0.031 0.000 1.000 98 T CB 2.265 71.171 68.868 0.064 0.000 1.483 98 T HN 0.061 nan 8.240 nan 0.000 0.499 99 E N -0.272 120.020 120.200 0.153 0.000 2.340 99 E HA 0.636 4.986 4.350 0.000 0.000 0.273 99 E C -1.541 175.267 176.600 0.347 0.000 0.891 99 E CA -1.061 55.467 56.400 0.213 0.000 0.757 99 E CB 2.863 32.765 29.700 0.338 0.000 1.231 99 E HN 0.440 nan 8.360 nan 0.000 0.439 100 V N 2.501 122.569 119.914 0.257 0.000 2.350 100 V HA 0.338 4.458 4.120 0.000 0.000 0.285 100 V C -0.895 175.346 176.094 0.245 0.000 1.014 100 V CA -0.712 61.799 62.300 0.351 0.000 0.831 100 V CB 0.088 32.006 31.823 0.159 0.000 1.000 100 V HN 0.605 nan 8.190 nan 0.000 0.433 101 W N 2.803 124.204 121.300 0.168 0.000 2.365 101 W HA 0.712 5.372 4.660 0.000 0.000 0.410 101 W C 1.006 177.613 176.519 0.147 0.000 1.634 101 W CA -0.157 57.230 57.345 0.070 0.000 1.761 101 W CB 0.911 30.295 29.460 -0.126 0.000 1.485 101 W HN 0.613 nan 8.180 nan 0.000 0.706 102 T N -3.230 111.528 114.554 0.339 0.000 2.735 102 T HA 0.394 4.744 4.350 0.000 0.000 0.262 102 T C -0.124 174.525 174.700 -0.087 0.000 0.955 102 T CA -0.466 61.666 62.100 0.053 0.000 1.022 102 T CB 1.427 70.208 68.868 -0.146 0.000 1.455 102 T HN 0.366 nan 8.240 nan 0.000 0.583 103 D N -0.472 119.725 120.400 -0.338 0.000 2.531 103 D HA 0.120 4.760 4.640 0.000 0.000 0.263 103 D C -0.003 175.906 176.300 -0.652 0.000 1.057 103 D CA 0.133 53.934 54.000 -0.332 0.000 0.909 103 D CB 0.493 41.237 40.800 -0.094 0.000 1.236 103 D HN 0.603 nan 8.370 nan 0.000 0.494 104 E N 0.825 120.691 120.200 -0.556 0.000 2.129 104 E HA 0.306 4.656 4.350 0.000 0.000 0.283 104 E C -0.828 175.485 176.600 -0.478 0.000 1.080 104 E CA 0.054 56.232 56.400 -0.370 0.000 0.867 104 E CB 0.628 30.232 29.700 -0.159 0.000 1.056 104 E HN 0.027 nan 8.360 nan 0.000 0.404 105 F N 0.970 120.994 119.950 0.123 0.000 2.546 105 F HA 0.175 4.702 4.527 0.000 0.000 0.320 105 F C 0.764 176.661 175.800 0.161 0.000 1.076 105 F CA -1.165 56.935 58.000 0.167 0.000 0.928 105 F CB 1.176 40.266 39.000 0.150 0.000 1.189 105 F HN 0.440 nan 8.300 nan 0.000 0.465 106 H N 1.516 120.794 119.070 0.346 0.000 2.897 106 H HA -0.027 4.529 4.556 0.000 0.000 0.347 106 H C 1.278 176.716 175.328 0.183 0.000 1.068 106 H CA 0.803 56.998 56.048 0.243 0.000 1.426 106 H CB 1.516 31.467 29.762 0.315 0.000 1.410 106 H HN 0.848 nan 8.280 nan 0.000 0.597 107 S N 2.927 118.407 115.700 -0.367 0.000 2.444 107 S HA -0.207 4.263 4.470 0.000 0.000 0.244 107 S C 0.940 175.559 174.600 0.031 0.000 1.025 107 S CA 1.833 59.941 58.200 -0.153 0.000 0.995 107 S CB -0.050 63.012 63.200 -0.229 0.000 0.781 107 S HN 0.801 nan 8.310 nan 0.000 0.496 108 E N -0.318 120.030 120.200 0.246 0.000 2.624 108 E HA 0.313 4.663 4.350 0.000 0.000 0.210 108 E C 0.864 177.549 176.600 0.141 0.000 0.997 108 E CA -0.232 56.291 56.400 0.206 0.000 0.999 108 E CB 0.366 30.197 29.700 0.218 0.000 1.040 108 E HN 0.322 nan 8.360 nan 0.000 0.469 109 L N 2.112 123.411 121.223 0.127 0.000 2.353 109 L HA -0.120 4.220 4.340 0.000 0.000 0.220 109 L C 1.509 178.339 176.870 -0.066 0.000 1.133 109 L CA 1.601 56.406 54.840 -0.059 0.000 0.798 109 L CB -0.084 41.918 42.059 -0.095 0.000 0.922 109 L HN 0.137 nan 8.230 nan 0.000 0.445 110 D N -1.591 118.791 120.400 -0.030 0.000 2.336 110 D HA -0.142 4.498 4.640 0.000 0.000 0.229 110 D C 1.685 177.966 176.300 -0.031 0.000 1.061 110 D CA 0.220 54.189 54.000 -0.052 0.000 0.875 110 D CB -0.213 40.561 40.800 -0.044 0.000 0.904 110 D HN 0.375 nan 8.370 nan 0.000 0.525 111 R N -0.460 120.031 120.500 -0.015 0.000 2.300 111 R HA 0.120 4.460 4.340 0.000 0.000 0.199 111 R C 1.031 177.324 176.300 -0.013 0.000 0.920 111 R CA 0.686 56.782 56.100 -0.006 0.000 1.046 111 R CB 0.490 30.797 30.300 0.012 0.000 0.984 111 R HN 0.171 nan 8.270 nan 0.000 0.493 112 T N -0.493 114.045 114.554 -0.026 0.000 3.125 112 T HA 0.222 4.572 4.350 0.000 0.000 0.252 112 T C 0.311 174.994 174.700 -0.030 0.000 0.981 112 T CA 0.039 62.127 62.100 -0.021 0.000 1.069 112 T CB 0.311 69.168 68.868 -0.017 0.000 1.091 112 T HN -0.021 nan 8.240 nan 0.000 0.460 113 L N -0.236 120.955 121.223 -0.053 0.000 2.283 113 L HA 0.749 5.089 4.340 0.000 0.000 0.259 113 L C -1.419 175.380 176.870 -0.117 0.000 1.027 113 L CA -1.322 53.475 54.840 -0.072 0.000 0.828 113 L CB 0.972 42.999 42.059 -0.054 0.000 1.380 113 L HN -0.259 nan 8.230 nan 0.000 0.425 114 D N 1.577 121.890 120.400 -0.145 0.000 2.393 114 D HA 0.263 4.903 4.640 0.000 0.000 0.232 114 D C -0.221 175.916 176.300 -0.272 0.000 1.192 114 D CA -0.064 53.834 54.000 -0.171 0.000 0.882 114 D CB 1.572 42.283 40.800 -0.147 0.000 1.038 114 D HN 0.250 nan 8.370 nan 0.000 0.499 115 V N 4.368 124.099 119.914 -0.305 0.000 2.673 115 V HA 0.033 4.153 4.120 0.000 0.000 0.303 115 V C -1.702 174.129 176.094 -0.438 0.000 1.046 115 V CA -1.040 60.958 62.300 -0.504 0.000 1.126 115 V CB 0.037 31.506 31.823 -0.589 0.000 0.934 115 V HN 0.360 nan 8.190 nan 0.000 0.487 116 P HA 0.152 nan 4.420 nan 0.000 0.266 116 P C 0.347 177.604 177.300 -0.071 0.000 1.195 116 P CA 0.110 63.034 63.100 -0.294 0.000 0.768 116 P CB 0.662 32.167 31.700 -0.325 0.000 0.838 117 E N 0.247 120.429 120.200 -0.029 0.000 2.421 117 E HA 0.071 4.421 4.350 0.000 0.000 0.209 117 E C -0.427 176.210 176.600 0.063 0.000 0.871 117 E CA 0.234 56.655 56.400 0.035 0.000 1.064 117 E CB 0.526 30.227 29.700 0.002 0.000 1.075 117 E HN 0.488 nan 8.360 nan 0.000 0.513 118 D N 0.312 120.741 120.400 0.049 0.000 2.476 118 D HA 0.245 4.885 4.640 0.000 0.000 0.251 118 D C -1.341 175.030 176.300 0.119 0.000 1.291 118 D CA -0.230 53.811 54.000 0.067 0.000 0.939 118 D CB 1.498 42.316 40.800 0.030 0.000 1.221 118 D HN 0.035 nan 8.370 nan 0.000 0.567 119 H N 0.362 119.447 119.070 0.025 0.000 2.961 119 H HA 0.315 4.871 4.556 0.000 0.000 0.371 119 H C -1.766 173.592 175.328 0.050 0.000 1.190 119 H CA -0.608 55.458 56.048 0.030 0.000 1.138 119 H CB 1.948 31.747 29.762 0.061 0.000 1.816 119 H HN 0.031 nan 8.280 nan 0.000 0.551 120 D N 4.489 124.505 120.400 -0.641 0.000 2.462 120 D HA 0.244 4.884 4.640 0.000 0.000 0.249 120 D C -1.987 173.970 176.300 -0.572 0.000 1.117 120 D CA -2.198 51.544 54.000 -0.430 0.000 0.900 120 D CB 1.683 42.353 40.800 -0.215 0.000 1.039 120 D HN 0.386 nan 8.370 nan 0.000 0.516 121 P HA -0.048 nan 4.420 nan 0.000 0.218 121 P C 0.302 177.575 177.300 -0.045 0.000 1.149 121 P CA 0.978 64.021 63.100 -0.096 0.000 0.817 121 P CB 0.518 32.245 31.700 0.045 0.000 0.785 122 D N -0.701 119.663 120.400 -0.059 0.000 2.162 122 D HA -0.033 4.607 4.640 0.000 0.000 0.203 122 D C 2.036 178.319 176.300 -0.028 0.000 0.967 122 D CA 1.003 54.986 54.000 -0.028 0.000 0.840 122 D CB -0.634 40.152 40.800 -0.023 0.000 0.972 122 D HN 0.031 nan 8.370 nan 0.000 0.482 123 A N 1.170 123.958 122.820 -0.053 0.000 1.873 123 A HA 0.024 4.344 4.320 0.000 0.000 0.215 123 A C 2.274 179.851 177.584 -0.012 0.000 1.186 123 A CA 1.782 53.798 52.037 -0.035 0.000 0.616 123 A CB -0.962 18.008 19.000 -0.051 0.000 0.823 123 A HN 0.232 nan 8.150 nan 0.000 0.442 124 A N -0.292 122.519 122.820 -0.015 0.000 1.858 124 A HA -0.216 4.104 4.320 0.000 0.000 0.216 124 A C 2.050 179.661 177.584 0.046 0.000 1.190 124 A CA 1.913 53.977 52.037 0.046 0.000 0.617 124 A CB -0.699 18.373 19.000 0.121 0.000 0.827 124 A HN 0.659 nan 8.150 nan 0.000 0.443 125 E N -0.399 119.823 120.200 0.037 0.000 2.058 125 E HA -0.278 4.072 4.350 0.000 0.000 0.194 125 E C 2.048 178.666 176.600 0.030 0.000 0.997 125 E CA 1.508 57.929 56.400 0.034 0.000 0.801 125 E CB -0.187 29.528 29.700 0.025 0.000 0.746 125 E HN 0.742 nan 8.360 nan 0.000 0.450 126 E N 0.302 120.514 120.200 0.020 0.000 2.049 126 E HA -0.314 4.036 4.350 0.000 0.000 0.198 126 E C 2.199 178.815 176.600 0.026 0.000 1.007 126 E CA 1.663 58.074 56.400 0.019 0.000 0.809 126 E CB -0.114 29.592 29.700 0.009 0.000 0.749 126 E HN 0.314 nan 8.360 nan 0.000 0.450 127 Q N 0.229 120.045 119.800 0.027 0.000 2.135 127 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 127 Q C 2.215 178.239 176.000 0.040 0.000 0.981 127 Q CA 1.559 57.381 55.803 0.031 0.000 0.856 127 Q CB -0.058 28.698 28.738 0.030 0.000 0.902 127 Q HN 0.404 nan 8.270 nan 0.000 0.425 128 I N 0.213 120.809 120.570 0.044 0.000 2.163 128 I HA -0.303 3.867 4.170 0.000 0.000 0.240 128 I C 2.389 178.550 176.117 0.073 0.000 1.081 128 I CA 1.321 62.651 61.300 0.050 0.000 1.353 128 I CB -0.324 37.700 38.000 0.041 0.000 1.054 128 I HN 0.221 nan 8.210 nan 0.000 0.407 129 R N 0.665 121.208 120.500 0.072 0.000 2.127 129 R HA -0.175 4.165 4.340 0.000 0.000 0.238 129 R C 1.717 178.069 176.300 0.087 0.000 1.134 129 R CA 1.457 57.615 56.100 0.098 0.000 0.975 129 R CB -0.542 29.799 30.300 0.067 0.000 0.865 129 R HN 0.432 nan 8.270 nan 0.000 0.447 130 D N 0.923 121.358 120.400 0.057 0.000 2.144 130 D HA -0.071 4.569 4.640 0.000 0.000 0.200 130 D C 1.868 178.201 176.300 0.055 0.000 0.978 130 D CA 1.319 55.343 54.000 0.041 0.000 0.833 130 D CB -0.108 40.710 40.800 0.029 0.000 0.961 130 D HN 0.249 nan 8.370 nan 0.000 0.470 131 A N 0.502 123.366 122.820 0.073 0.000 1.972 131 A HA -0.224 4.096 4.320 0.000 0.000 0.219 131 A C 2.025 179.687 177.584 0.130 0.000 1.169 131 A CA 1.585 53.671 52.037 0.082 0.000 0.635 131 A CB -0.665 18.379 19.000 0.074 0.000 0.810 131 A HN 0.235 nan 8.150 nan 0.000 0.446 132 H N 0.085 119.167 119.070 0.019 0.000 2.363 132 H HA 0.013 4.569 4.556 0.000 0.000 0.301 132 H C 1.829 177.165 175.328 0.013 0.000 1.074 132 H CA 1.826 57.883 56.048 0.016 0.000 1.354 132 H CB -0.265 29.506 29.762 0.014 0.000 1.397 132 H HN 0.605 nan 8.280 nan 0.000 0.516 133 E N -0.274 119.899 120.200 -0.044 0.000 2.118 133 E HA -0.134 4.216 4.350 0.000 0.000 0.195 133 E C 2.128 178.697 176.600 -0.051 0.000 0.992 133 E CA 0.942 57.273 56.400 -0.115 0.000 0.804 133 E CB -0.089 29.576 29.700 -0.059 0.000 0.741 133 E HN 0.568 nan 8.360 nan 0.000 0.458 134 A N 0.080 122.903 122.820 0.004 0.000 2.119 134 A HA 0.153 4.473 4.320 0.000 0.000 0.216 134 A C 1.782 179.385 177.584 0.031 0.000 1.152 134 A CA 0.958 53.005 52.037 0.016 0.000 0.708 134 A CB -0.285 18.732 19.000 0.028 0.000 0.805 134 A HN 0.347 nan 8.150 nan 0.000 0.460 135 G N -0.649 108.188 108.800 0.062 0.000 2.160 135 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 135 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 135 G C 0.076 175.022 174.900 0.077 0.000 1.022 135 G CA 0.464 45.615 45.100 0.084 0.000 0.741 135 G HN 0.461 nan 8.290 nan 0.000 0.508 136 D N -0.759 119.689 120.400 0.079 0.000 2.398 136 D HA 0.153 4.793 4.640 0.000 0.000 0.210 136 D C 1.055 177.400 176.300 0.075 0.000 1.094 136 D CA -0.295 53.744 54.000 0.066 0.000 0.839 136 D CB 0.649 41.483 40.800 0.057 0.000 0.963 136 D HN 0.415 nan 8.370 nan 0.000 0.506 137 L N 1.565 122.839 121.223 0.086 0.000 2.367 137 L HA 0.421 4.761 4.340 0.000 0.000 0.275 137 L C 0.798 177.701 176.870 0.055 0.000 1.129 137 L CA 0.112 54.993 54.840 0.067 0.000 0.839 137 L CB 1.006 43.088 42.059 0.038 0.000 1.133 137 L HN -0.067 nan 8.230 nan 0.000 0.453 138 G N 3.407 112.257 108.800 0.083 0.000 2.531 138 G HA2 0.263 4.223 3.960 0.000 0.000 0.281 138 G HA3 0.263 4.223 3.960 0.000 0.000 0.281 138 G C -0.613 174.316 174.900 0.048 0.000 1.382 138 G CA -0.194 44.951 45.100 0.076 0.000 1.045 138 G HN 0.798 nan 8.290 nan 0.000 0.533 139 D N -1.028 119.374 120.400 0.003 0.000 2.300 139 D HA 0.076 4.716 4.640 0.000 0.000 0.235 139 D C -0.155 176.156 176.300 0.018 0.000 1.338 139 D CA 0.240 54.214 54.000 -0.044 0.000 0.903 139 D CB 0.511 41.236 40.800 -0.126 0.000 1.180 139 D HN 0.182 nan 8.370 nan 0.000 0.485 140 L N -0.561 120.639 121.223 -0.038 0.000 2.385 140 L HA 0.539 4.879 4.340 0.000 0.000 0.273 140 L C 0.256 177.084 176.870 -0.070 0.000 0.990 140 L CA -0.839 53.997 54.840 -0.006 0.000 0.821 140 L CB 1.811 43.843 42.059 -0.045 0.000 1.279 140 L HN 0.287 nan 8.230 nan 0.000 0.412 141 R N 3.212 123.709 120.500 -0.005 0.000 2.837 141 R HA 0.747 5.087 4.340 0.000 0.000 0.271 141 R C -1.423 174.837 176.300 -0.066 0.000 0.993 141 R CA -0.970 55.080 56.100 -0.084 0.000 0.931 141 R CB 2.644 32.921 30.300 -0.038 0.000 1.206 141 R HN 0.443 nan 8.270 nan 0.000 0.474 142 L N 2.590 123.745 121.223 -0.114 0.000 2.307 142 L HA 0.453 4.793 4.340 0.000 0.000 0.284 142 L C -0.216 176.604 176.870 -0.084 0.000 1.023 142 L CA -1.071 53.694 54.840 -0.123 0.000 0.810 142 L CB 1.419 43.379 42.059 -0.165 0.000 1.231 142 L HN 0.364 nan 8.230 nan 0.000 0.423 143 I N 2.495 122.989 120.570 -0.127 0.000 2.436 143 I HA 0.161 4.331 4.170 0.000 0.000 0.289 143 I C 0.427 176.506 176.117 -0.063 0.000 1.083 143 I CA 0.452 61.699 61.300 -0.088 0.000 1.372 143 I CB 0.574 38.457 38.000 -0.196 0.000 1.408 143 I HN 0.590 nan 8.210 nan 0.000 0.516 144 T N 6.755 121.327 114.554 0.029 0.000 2.912 144 T HA 0.566 4.916 4.350 0.000 0.000 0.288 144 T C -0.322 174.454 174.700 0.127 0.000 1.030 144 T CA -0.472 61.668 62.100 0.068 0.000 1.020 144 T CB 1.987 70.906 68.868 0.086 0.000 1.056 144 T HN 0.689 nan 8.240 nan 0.000 0.480 145 H N -0.604 118.478 119.070 0.020 0.000 3.016 145 H HA 0.592 5.148 4.556 0.000 0.000 0.362 145 H C -0.869 174.436 175.328 -0.037 0.000 1.233 145 H CA -0.868 55.183 56.048 0.004 0.000 1.124 145 H CB 1.203 30.986 29.762 0.035 0.000 1.850 145 H HN 0.700 nan 8.280 nan 0.000 0.549 146 T N -0.812 113.776 114.554 0.056 0.000 2.862 146 T HA 0.460 4.810 4.350 0.000 0.000 0.276 146 T C 0.202 174.932 174.700 0.050 0.000 0.974 146 T CA -0.729 61.363 62.100 -0.013 0.000 0.966 146 T CB 1.246 70.186 68.868 0.120 0.000 1.072 146 T HN 0.366 nan 8.240 nan 0.000 0.538 147 V N 2.469 122.373 119.914 -0.017 0.000 2.326 147 V HA 0.264 4.384 4.120 0.000 0.000 0.254 147 V C -1.802 174.262 176.094 -0.050 0.000 1.022 147 V CA -1.535 60.692 62.300 -0.121 0.000 1.074 147 V CB 0.116 31.842 31.823 -0.162 0.000 1.305 147 V HN 0.697 nan 8.190 nan 0.000 0.506 148 P HA -0.203 nan 4.420 nan 0.000 0.218 148 P C 1.245 178.472 177.300 -0.122 0.000 1.152 148 P CA 1.506 64.507 63.100 -0.164 0.000 0.857 148 P CB 0.344 31.962 31.700 -0.137 0.000 0.787 149 D N -1.199 119.173 120.400 -0.047 0.000 2.190 149 D HA -0.159 4.481 4.640 0.000 0.000 0.200 149 D C 1.876 178.185 176.300 0.014 0.000 0.992 149 D CA 1.455 55.462 54.000 0.011 0.000 0.854 149 D CB -0.677 40.191 40.800 0.113 0.000 0.936 149 D HN 0.074 nan 8.370 nan 0.000 0.462 150 A N -0.400 122.432 122.820 0.019 0.000 2.168 150 A HA 0.043 4.363 4.320 0.000 0.000 0.215 150 A C 0.742 178.339 177.584 0.021 0.000 1.152 150 A CA 0.388 52.449 52.037 0.039 0.000 0.716 150 A CB 0.265 19.299 19.000 0.058 0.000 0.794 150 A HN 0.079 nan 8.150 nan 0.000 0.465 151 V N 0.651 120.548 119.914 -0.029 0.000 2.275 151 V HA 0.194 4.314 4.120 0.000 0.000 0.272 151 V C -1.865 174.170 176.094 -0.098 0.000 1.028 151 V CA -1.056 61.215 62.300 -0.048 0.000 0.810 151 V CB 1.189 32.951 31.823 -0.101 0.000 1.043 151 V HN 0.172 nan 8.190 nan 0.000 0.453 152 P HA -0.092 nan 4.420 nan 0.000 0.216 152 P C 1.729 178.928 177.300 -0.169 0.000 1.150 152 P CA 1.184 64.229 63.100 -0.091 0.000 0.837 152 P CB 0.293 31.962 31.700 -0.053 0.000 0.786 153 S N -1.116 114.421 115.700 -0.271 0.000 2.447 153 S HA -0.025 4.445 4.470 0.000 0.000 0.233 153 S C 0.919 175.258 174.600 -0.436 0.000 1.006 153 S CA 0.571 58.463 58.200 -0.514 0.000 0.957 153 S CB -0.547 61.924 63.200 -1.214 0.000 0.773 153 S HN -0.053 nan 8.310 nan 0.000 0.507 154 V N 3.306 123.036 119.914 -0.307 0.000 2.406 154 V HA 0.182 4.302 4.120 0.000 0.000 0.272 154 V C -1.632 174.354 176.094 -0.180 0.000 1.043 154 V CA -1.480 60.677 62.300 -0.239 0.000 0.915 154 V CB 1.126 32.725 31.823 -0.374 0.000 0.988 154 V HN 0.139 nan 8.190 nan 0.000 0.466 155 P HA -0.071 nan 4.420 nan 0.000 0.221 155 P C 0.486 177.745 177.300 -0.069 0.000 1.150 155 P CA 0.575 63.626 63.100 -0.083 0.000 0.800 155 P CB 0.131 31.798 31.700 -0.056 0.000 0.787 156 K N 0.819 121.172 120.400 -0.078 0.000 2.355 156 K HA 0.053 4.373 4.320 0.000 0.000 0.270 156 K C 0.229 176.794 176.600 -0.058 0.000 1.003 156 K CA 0.392 56.647 56.287 -0.053 0.000 0.957 156 K CB 0.683 33.163 32.500 -0.033 0.000 0.939 156 K HN -0.052 nan 8.250 nan 0.000 0.482 157 K N 1.481 121.870 120.400 -0.018 0.000 2.474 157 K HA 0.056 4.376 4.320 0.000 0.000 0.204 157 K C 0.070 176.683 176.600 0.022 0.000 1.220 157 K CA -0.206 56.083 56.287 0.004 0.000 0.966 157 K CB 0.527 33.042 32.500 0.025 0.000 1.049 157 K HN 0.507 nan 8.250 nan 0.000 0.554 158 K N 3.268 123.681 120.400 0.021 0.000 2.436 158 K HA 0.083 4.403 4.320 0.000 0.000 0.282 158 K C -2.639 173.986 176.600 0.041 0.000 1.044 158 K CA -1.521 54.782 56.287 0.027 0.000 1.028 158 K CB 0.445 32.960 32.500 0.025 0.000 0.919 158 K HN -0.212 nan 8.250 nan 0.000 0.474 159 P HA 0.084 nan 4.420 nan 0.000 0.275 159 P C -1.222 176.135 177.300 0.095 0.000 1.228 159 P CA -0.185 62.965 63.100 0.084 0.000 0.786 159 P CB 0.641 32.370 31.700 0.049 0.000 0.927 160 D N 1.329 121.815 120.400 0.143 0.000 2.232 160 D HA 0.246 4.886 4.640 0.000 0.000 0.242 160 D C -0.365 176.002 176.300 0.111 0.000 1.093 160 D CA -0.037 54.027 54.000 0.107 0.000 0.845 160 D CB 1.239 42.096 40.800 0.095 0.000 1.124 160 D HN -0.015 nan 8.370 nan 0.000 0.467 161 V N 4.207 124.177 119.914 0.092 0.000 2.435 161 V HA 0.547 4.667 4.120 0.000 0.000 0.290 161 V C 0.374 176.522 176.094 0.089 0.000 1.030 161 V CA -0.584 61.782 62.300 0.111 0.000 0.881 161 V CB 1.457 33.343 31.823 0.105 0.000 0.983 161 V HN 0.486 nan 8.190 nan 0.000 0.445 162 M N 2.301 121.961 119.600 0.100 0.000 2.470 162 M HA 0.654 5.134 4.480 0.000 0.000 0.285 162 M C -1.092 175.291 176.300 0.138 0.000 1.213 162 M CA -0.636 54.733 55.300 0.114 0.000 0.901 162 M CB 2.311 34.975 32.600 0.106 0.000 1.718 162 M HN 0.642 nan 8.290 nan 0.000 0.469 163 E N 1.476 121.782 120.200 0.177 0.000 2.200 163 E HA 0.534 4.884 4.350 0.000 0.000 0.283 163 E C -1.234 175.495 176.600 0.215 0.000 1.015 163 E CA -0.133 56.367 56.400 0.166 0.000 0.819 163 E CB 1.309 31.125 29.700 0.195 0.000 1.081 163 E HN 0.726 nan 8.360 nan 0.000 0.397 164 T N 4.683 119.262 114.554 0.042 0.000 2.840 164 T HA 0.264 4.614 4.350 0.000 0.000 0.287 164 T C -0.162 174.208 174.700 -0.551 0.000 0.991 164 T CA -0.662 61.336 62.100 -0.170 0.000 0.964 164 T CB 1.119 70.013 68.868 0.042 0.000 0.954 164 T HN 0.476 nan 8.240 nan 0.000 0.438 165 R N 2.229 121.934 120.500 -1.325 0.000 2.734 165 R HA 0.394 4.734 4.340 0.000 0.000 0.266 165 R C -0.959 174.990 176.300 -0.585 0.000 1.044 165 R CA -0.105 55.379 56.100 -1.026 0.000 1.128 165 R CB 0.307 29.649 30.300 -1.597 0.000 1.010 165 R HN 0.405 nan 8.270 nan 0.000 0.461 166 V N 3.512 123.215 119.914 -0.353 0.000 2.409 166 V HA 0.524 4.644 4.120 0.000 0.000 0.291 166 V C 0.578 176.575 176.094 -0.161 0.000 1.020 166 V CA -0.347 61.833 62.300 -0.201 0.000 0.848 166 V CB 1.390 33.140 31.823 -0.122 0.000 0.990 166 V HN 1.005 nan 8.190 nan 0.000 0.430 167 G N 2.081 110.805 108.800 -0.127 0.000 2.932 167 G HA2 0.931 4.891 3.960 0.000 0.000 0.283 167 G HA3 0.931 4.891 3.960 0.000 0.000 0.283 167 G C -0.041 174.811 174.900 -0.081 0.000 1.336 167 G CA -0.167 44.876 45.100 -0.095 0.000 1.056 167 G HN 1.323 nan 8.290 nan 0.000 0.522 168 G N -1.766 106.989 108.800 -0.074 0.000 2.347 168 G HA2 0.509 4.469 3.960 0.000 0.000 0.224 168 G HA3 0.509 4.469 3.960 0.000 0.000 0.224 168 G C 0.674 175.531 174.900 -0.072 0.000 1.318 168 G CA 0.358 45.407 45.100 -0.086 0.000 1.016 168 G HN 1.532 nan 8.290 nan 0.000 0.469 169 G N 0.230 108.982 108.800 -0.081 0.000 2.519 169 G HA2 0.454 4.414 3.960 0.000 0.000 0.161 169 G HA3 0.454 4.414 3.960 0.000 0.000 0.161 169 G C 1.145 176.019 174.900 -0.043 0.000 1.671 169 G CA 1.755 46.819 45.100 -0.059 0.000 1.028 169 G HN 2.046 nan 8.290 nan 0.000 0.486 170 S N -0.571 115.111 115.700 -0.030 0.000 2.603 170 S HA 0.263 4.733 4.470 0.000 0.000 0.268 170 S C 1.654 176.234 174.600 -0.033 0.000 1.317 170 S CA -0.011 58.180 58.200 -0.015 0.000 1.012 170 S CB 1.539 64.746 63.200 0.011 0.000 0.926 170 S HN 1.222 nan 8.310 nan 0.000 0.539 171 V N 0.277 120.159 119.914 -0.054 0.000 2.255 171 V HA -0.176 3.944 4.120 0.000 0.000 0.247 171 V C 2.273 178.289 176.094 -0.130 0.000 1.051 171 V CA 2.188 64.404 62.300 -0.140 0.000 1.018 171 V CB -2.023 29.624 31.823 -0.294 0.000 0.641 171 V HN 0.859 nan 8.190 nan 0.000 0.445 172 S N 0.369 116.045 115.700 -0.040 0.000 2.374 172 S HA -0.258 4.213 4.470 0.000 0.000 0.227 172 S C 1.814 176.428 174.600 0.024 0.000 1.037 172 S CA 1.994 60.228 58.200 0.057 0.000 1.024 172 S CB -0.671 62.632 63.200 0.171 0.000 0.861 172 S HN 0.730 nan 8.310 nan 0.000 0.456 173 D N 1.075 121.482 120.400 0.011 0.000 2.117 173 D HA -0.090 4.550 4.640 0.000 0.000 0.198 173 D C 2.220 178.527 176.300 0.012 0.000 0.982 173 D CA 1.030 55.033 54.000 0.005 0.000 0.828 173 D CB -0.178 40.613 40.800 -0.016 0.000 0.967 173 D HN 0.552 nan 8.370 nan 0.000 0.464 174 R N 0.838 121.333 120.500 -0.009 0.000 2.193 174 R HA 0.066 4.406 4.340 0.000 0.000 0.213 174 R C 2.409 178.726 176.300 0.029 0.000 1.055 174 R CA 0.381 56.495 56.100 0.024 0.000 0.995 174 R CB -0.608 29.679 30.300 -0.021 0.000 0.893 174 R HN 0.161 nan 8.270 nan 0.000 0.459 175 L N 1.187 122.402 121.223 -0.014 0.000 2.027 175 L HA -0.142 4.198 4.340 0.000 0.000 0.206 175 L C 1.258 178.127 176.870 -0.001 0.000 1.074 175 L CA 1.762 56.587 54.840 -0.025 0.000 0.745 175 L CB -0.297 41.736 42.059 -0.042 0.000 0.898 175 L HN 0.230 nan 8.230 nan 0.000 0.433 176 D N -1.226 119.187 120.400 0.021 0.000 2.144 176 D HA -0.245 4.395 4.640 0.000 0.000 0.199 176 D C 1.914 178.235 176.300 0.035 0.000 0.984 176 D CA 1.311 55.326 54.000 0.025 0.000 0.834 176 D CB -0.179 40.641 40.800 0.034 0.000 0.955 176 D HN 0.495 nan 8.370 nan 0.000 0.465 177 H N 0.997 120.039 119.070 -0.047 0.000 2.353 177 H HA 0.021 4.577 4.556 0.000 0.000 0.300 177 H C 1.881 177.166 175.328 -0.071 0.000 1.090 177 H CA 1.886 57.899 56.048 -0.058 0.000 1.327 177 H CB -0.129 29.594 29.762 -0.065 0.000 1.383 177 H HN 0.048 nan 8.280 nan 0.000 0.508 178 A N 0.683 123.431 122.820 -0.120 0.000 1.858 178 A HA -0.114 4.206 4.320 0.000 0.000 0.216 178 A C 2.587 180.066 177.584 -0.176 0.000 1.190 178 A CA 1.589 53.514 52.037 -0.187 0.000 0.617 178 A CB -1.046 17.890 19.000 -0.106 0.000 0.827 178 A HN 0.466 nan 8.150 nan 0.000 0.443 179 L N -0.301 120.859 121.223 -0.104 0.000 2.079 179 L HA -0.242 4.098 4.340 0.000 0.000 0.210 179 L C 2.181 178.994 176.870 -0.094 0.000 1.081 179 L CA 1.536 56.329 54.840 -0.078 0.000 0.752 179 L CB -0.730 41.307 42.059 -0.036 0.000 0.896 179 L HN 0.409 nan 8.230 nan 0.000 0.433 180 D N 0.272 120.604 120.400 -0.113 0.000 2.084 180 D HA -0.177 4.463 4.640 0.000 0.000 0.194 180 D C 2.268 178.485 176.300 -0.140 0.000 0.990 180 D CA 1.420 55.356 54.000 -0.106 0.000 0.826 180 D CB -0.123 40.621 40.800 -0.093 0.000 0.971 180 D HN 0.328 nan 8.370 nan 0.000 0.453 181 I N 1.037 121.470 120.570 -0.228 0.000 2.091 181 I HA -0.284 3.886 4.170 0.000 0.000 0.239 181 I C 2.612 178.631 176.117 -0.163 0.000 1.061 181 I CA 0.890 62.055 61.300 -0.225 0.000 1.317 181 I CB -0.570 37.227 38.000 -0.339 0.000 1.031 181 I HN -0.114 nan 8.210 nan 0.000 0.401 182 V N 0.836 120.649 119.914 -0.168 0.000 2.231 182 V HA -0.319 3.801 4.120 0.000 0.000 0.250 182 V C 2.553 178.591 176.094 -0.094 0.000 1.058 182 V CA 2.089 64.308 62.300 -0.135 0.000 1.022 182 V CB -0.885 30.858 31.823 -0.133 0.000 0.640 182 V HN 0.424 nan 8.190 nan 0.000 0.445 183 E N 0.366 120.522 120.200 -0.074 0.000 2.068 183 E HA -0.265 4.085 4.350 0.000 0.000 0.207 183 E C 1.928 178.496 176.600 -0.054 0.000 1.032 183 E CA 1.840 58.209 56.400 -0.051 0.000 0.839 183 E CB -0.912 28.765 29.700 -0.038 0.000 0.758 183 E HN 0.678 nan 8.360 nan 0.000 0.457 184 D N -0.736 119.632 120.400 -0.053 0.000 2.321 184 D HA -0.196 4.444 4.640 0.000 0.000 0.194 184 D C 1.635 177.910 176.300 -0.042 0.000 1.013 184 D CA 2.317 56.293 54.000 -0.040 0.000 0.863 184 D CB -0.191 40.588 40.800 -0.034 0.000 1.011 184 D HN 0.466 nan 8.370 nan 0.000 0.457 185 G N -2.995 105.781 108.800 -0.041 0.000 4.225 185 G HA2 0.286 4.246 3.960 0.000 0.000 0.177 185 G HA3 0.286 4.246 3.960 0.000 0.000 0.177 185 G C 0.980 175.873 174.900 -0.011 0.000 0.949 185 G CA 0.604 45.684 45.100 -0.035 0.000 0.796 185 G HN 0.633 nan 8.290 nan 0.000 0.504 186 G N 0.308 109.096 108.800 -0.020 0.000 2.176 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 186 G C 0.150 175.128 174.900 0.130 0.000 0.979 186 G CA 0.739 45.829 45.100 -0.017 0.000 0.641 186 G HN 0.853 nan 8.290 nan 0.000 0.530 187 E N 1.923 122.198 120.200 0.125 0.000 2.406 187 E HA 0.334 4.684 4.350 0.000 0.000 0.258 187 E C 0.561 177.315 176.600 0.256 0.000 1.043 187 E CA -0.130 56.376 56.400 0.176 0.000 0.929 187 E CB 0.096 29.850 29.700 0.090 0.000 0.969 187 E HN 0.665 nan 8.360 nan 0.000 0.462 188 H N 1.575 120.690 119.070 0.074 0.000 2.985 188 H HA 0.770 5.326 4.556 0.000 0.000 0.360 188 H C -1.360 174.078 175.328 0.182 0.000 1.221 188 H CA -1.061 55.045 56.048 0.096 0.000 1.121 188 H CB 1.059 30.880 29.762 0.098 0.000 1.854 188 H HN 0.412 nan 8.280 nan 0.000 0.551 189 A N 1.012 123.835 122.820 0.004 0.000 2.389 189 A HA 0.463 4.783 4.320 0.000 0.000 0.293 189 A C 1.170 178.279 177.584 -0.791 0.000 1.186 189 A CA -0.495 51.383 52.037 -0.265 0.000 0.828 189 A CB 1.501 20.408 19.000 -0.155 0.000 1.369 189 A HN 0.767 nan 8.150 nan 0.000 0.446 190 M N 0.635 119.598 119.600 -1.063 0.000 2.159 190 M HA -0.136 4.344 4.480 0.000 0.000 0.263 190 M C 1.317 177.371 176.300 -0.410 0.000 1.063 190 M CA 2.061 56.773 55.300 -0.981 0.000 1.110 190 M CB -0.498 31.706 32.600 -0.660 0.000 1.374 190 M HN 0.760 nan 8.290 nan 0.000 0.411 191 N N 0.643 119.164 118.700 -0.298 0.000 2.069 191 N HA -0.187 4.553 4.740 0.000 0.000 0.191 191 N C 1.127 176.550 175.510 -0.145 0.000 1.031 191 N CA 1.830 54.774 53.050 -0.177 0.000 0.852 191 N CB -0.910 37.493 38.487 -0.140 0.000 1.018 191 N HN 0.475 nan 8.380 nan 0.000 0.423 192 D N 0.587 120.900 120.400 -0.145 0.000 2.311 192 D HA -0.072 4.568 4.640 0.000 0.000 0.212 192 D C 1.819 178.050 176.300 -0.116 0.000 0.972 192 D CA 0.719 54.666 54.000 -0.088 0.000 0.887 192 D CB 0.145 40.932 40.800 -0.021 0.000 0.915 192 D HN 0.449 nan 8.370 nan 0.000 0.497 193 I N -1.951 118.506 120.570 -0.189 0.000 3.673 193 I HA 0.048 4.218 4.170 0.000 0.000 0.281 193 I C 0.305 176.100 176.117 -0.537 0.000 1.182 193 I CA 0.060 61.150 61.300 -0.352 0.000 1.391 193 I CB 0.369 38.147 38.000 -0.370 0.000 1.383 193 I HN -0.247 nan 8.210 nan 0.000 0.456 194 F N 0.617 120.476 119.950 -0.151 0.000 2.541 194 F HA 0.638 5.165 4.527 0.000 0.000 0.331 194 F C 0.181 175.891 175.800 -0.149 0.000 1.057 194 F CA -0.759 57.156 58.000 -0.142 0.000 0.975 194 F CB 1.182 40.070 39.000 -0.187 0.000 1.246 194 F HN -0.219 nan 8.300 nan 0.000 0.484 195 R N 0.927 121.477 120.500 0.084 0.000 2.628 195 R HA 0.754 5.094 4.340 0.000 0.000 0.288 195 R C -1.154 175.133 176.300 -0.022 0.000 0.980 195 R CA -0.691 55.406 56.100 -0.005 0.000 0.891 195 R CB 1.571 31.857 30.300 -0.023 0.000 1.188 195 R HN 0.820 nan 8.270 nan 0.000 0.450 196 A N 2.160 124.945 122.820 -0.058 0.000 2.565 196 A HA 0.389 4.709 4.320 0.000 0.000 0.237 196 A C 1.266 178.801 177.584 -0.081 0.000 1.053 196 A CA 1.210 53.201 52.037 -0.077 0.000 0.755 196 A CB -0.559 18.398 19.000 -0.071 0.000 0.980 196 A HN 1.387 nan 8.150 nan 0.000 0.506 197 G N 1.586 110.312 108.800 -0.122 0.000 2.254 197 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 197 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 197 G C 0.116 174.860 174.900 -0.261 0.000 1.003 197 G CA 0.356 45.355 45.100 -0.168 0.000 0.622 197 G HN 0.872 nan 8.290 nan 0.000 0.507 198 E N -0.457 119.644 120.200 -0.165 0.000 2.371 198 E HA 0.529 4.879 4.350 0.000 0.000 0.257 198 E C -0.669 175.794 176.600 -0.228 0.000 1.134 198 E CA -0.544 55.785 56.400 -0.117 0.000 0.919 198 E CB 0.648 30.390 29.700 0.071 0.000 1.025 198 E HN 0.353 nan 8.360 nan 0.000 0.438 199 Y N 0.043 120.399 120.300 0.094 0.000 2.320 199 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 199 Y C 0.191 176.168 175.900 0.128 0.000 1.055 199 Y CA -0.635 57.516 58.100 0.085 0.000 1.143 199 Y CB 1.627 40.126 38.460 0.066 0.000 1.193 199 Y HN 0.454 nan 8.280 nan 0.000 0.477 200 A N 2.509 125.470 122.820 0.236 0.000 2.380 200 A HA 0.624 4.944 4.320 0.000 0.000 0.315 200 A C -1.361 176.339 177.584 0.194 0.000 1.101 200 A CA -0.936 51.228 52.037 0.212 0.000 0.771 200 A CB 0.963 19.981 19.000 0.030 0.000 1.287 200 A HN 0.645 nan 8.150 nan 0.000 0.436 201 D N 1.112 121.620 120.400 0.179 0.000 2.233 201 D HA 0.469 5.109 4.640 0.000 0.000 0.240 201 D C -0.605 175.800 176.300 0.175 0.000 1.074 201 D CA 0.107 54.194 54.000 0.145 0.000 0.838 201 D CB 1.775 42.638 40.800 0.105 0.000 1.124 201 D HN 0.157 nan 8.370 nan 0.000 0.475 202 V N 1.306 121.273 119.914 0.088 0.000 2.483 202 V HA 0.732 4.852 4.120 0.000 0.000 0.295 202 V C 0.166 176.230 176.094 -0.049 0.000 1.035 202 V CA -0.744 61.525 62.300 -0.053 0.000 0.896 202 V CB 1.589 33.301 31.823 -0.185 0.000 0.986 202 V HN 0.689 nan 8.190 nan 0.000 0.447 203 A N 3.039 125.764 122.820 -0.158 0.000 2.365 203 A HA 1.029 5.349 4.320 0.000 0.000 0.318 203 A C 0.003 177.400 177.584 -0.311 0.000 1.091 203 A CA -0.042 51.833 52.037 -0.269 0.000 0.763 203 A CB 1.909 20.558 19.000 -0.587 0.000 1.248 203 A HN 1.374 nan 8.150 nan 0.000 0.442 204 G N -0.722 107.929 108.800 -0.249 0.000 2.547 204 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 204 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 204 G C -1.717 173.062 174.900 -0.203 0.000 1.471 204 G CA -0.445 44.515 45.100 -0.234 0.000 0.798 204 G HN 1.002 nan 8.290 nan 0.000 0.504 205 V N 2.153 121.934 119.914 -0.222 0.000 2.368 205 V HA 0.414 4.534 4.120 0.000 0.000 0.266 205 V C 1.272 177.246 176.094 -0.200 0.000 1.045 205 V CA -0.010 62.127 62.300 -0.273 0.000 0.899 205 V CB 0.548 32.095 31.823 -0.460 0.000 1.006 205 V HN 1.119 nan 8.190 nan 0.000 0.470 206 T N 3.304 117.764 114.554 -0.157 0.000 2.788 206 T HA 0.083 4.433 4.350 0.000 0.000 0.333 206 T C 0.167 174.828 174.700 -0.064 0.000 1.090 206 T CA -0.398 61.637 62.100 -0.108 0.000 1.094 206 T CB 0.197 69.001 68.868 -0.108 0.000 0.999 206 T HN 0.593 nan 8.240 nan 0.000 0.549 207 K N 1.115 121.487 120.400 -0.045 0.000 2.412 207 K HA 0.371 4.691 4.320 0.000 0.000 0.281 207 K C 0.933 177.524 176.600 -0.016 0.000 1.027 207 K CA -0.177 56.106 56.287 -0.008 0.000 0.989 207 K CB 0.333 32.819 32.500 -0.023 0.000 0.935 207 K HN 0.798 nan 8.250 nan 0.000 0.475 208 G N 1.907 110.727 108.800 0.033 0.000 2.467 208 G HA2 0.107 4.067 3.960 0.000 0.000 0.257 208 G HA3 0.107 4.067 3.960 0.000 0.000 0.257 208 G C -0.053 174.811 174.900 -0.060 0.000 1.227 208 G CA -0.455 44.635 45.100 -0.017 0.000 0.835 208 G HN 0.638 nan 8.290 nan 0.000 0.556 209 K N 1.096 121.448 120.400 -0.081 0.000 2.533 209 K HA 0.314 4.634 4.320 0.000 0.000 0.202 209 K C 1.269 177.834 176.600 -0.059 0.000 1.096 209 K CA 0.119 56.366 56.287 -0.066 0.000 1.056 209 K CB 1.054 33.513 32.500 -0.068 0.000 0.890 209 K HN 0.960 nan 8.250 nan 0.000 0.552 210 G N 2.061 110.820 108.800 -0.068 0.000 2.566 210 G HA2 -0.373 3.587 3.960 0.000 0.000 0.280 210 G HA3 -0.373 3.587 3.960 0.000 0.000 0.280 210 G C 0.062 174.944 174.900 -0.030 0.000 1.225 210 G CA 0.276 45.345 45.100 -0.052 0.000 0.966 210 G HN 0.318 nan 8.290 nan 0.000 0.560 211 T N -1.105 113.440 114.554 -0.015 0.000 2.832 211 T HA 0.644 4.994 4.350 0.000 0.000 0.296 211 T C -0.197 174.505 174.700 0.002 0.000 0.968 211 T CA 0.092 62.194 62.100 0.003 0.000 1.107 211 T CB 1.758 70.633 68.868 0.012 0.000 0.916 211 T HN 0.752 nan 8.240 nan 0.000 0.517 212 Q N 1.567 121.374 119.800 0.011 0.000 2.456 212 Q HA 0.584 4.924 4.340 0.000 0.000 0.283 212 Q C 0.234 176.258 176.000 0.041 0.000 1.084 212 Q CA -0.767 55.042 55.803 0.011 0.000 0.801 212 Q CB 2.256 30.986 28.738 -0.014 0.000 1.434 212 Q HN 1.000 nan 8.270 nan 0.000 0.419 213 G N 0.714 109.543 108.800 0.049 0.000 2.580 213 G HA2 0.348 4.308 3.960 0.000 0.000 0.278 213 G HA3 0.348 4.308 3.960 0.000 0.000 0.278 213 G C -1.789 173.187 174.900 0.126 0.000 1.212 213 G CA -1.072 44.078 45.100 0.083 0.000 0.939 213 G HN 0.314 nan 8.290 nan 0.000 0.513 214 P HA -0.128 nan 4.420 nan 0.000 0.216 214 P C 2.094 179.521 177.300 0.213 0.000 1.150 214 P CA 0.605 63.871 63.100 0.277 0.000 0.843 214 P CB 0.082 31.896 31.700 0.191 0.000 0.787 215 V N 0.347 120.338 119.914 0.129 0.000 2.255 215 V HA -0.288 3.832 4.120 0.000 0.000 0.247 215 V C 2.541 178.678 176.094 0.073 0.000 1.051 215 V CA 2.200 64.557 62.300 0.095 0.000 1.018 215 V CB -0.965 30.899 31.823 0.068 0.000 0.641 215 V HN 0.156 nan 8.190 nan 0.000 0.445 216 K N -0.207 120.221 120.400 0.047 0.000 2.031 216 K HA -0.146 4.174 4.320 0.000 0.000 0.205 216 K C 2.444 179.022 176.600 -0.036 0.000 1.049 216 K CA 1.284 57.574 56.287 0.006 0.000 0.939 216 K CB -0.162 32.335 32.500 -0.005 0.000 0.717 216 K HN 0.229 nan 8.250 nan 0.000 0.438 217 R N -0.993 119.477 120.500 -0.051 0.000 2.092 217 R HA -0.119 4.221 4.340 0.000 0.000 0.231 217 R C 0.894 176.938 176.300 -0.426 0.000 1.119 217 R CA 1.750 57.708 56.100 -0.236 0.000 0.970 217 R CB 0.015 30.182 30.300 -0.222 0.000 0.864 217 R HN 0.333 nan 8.270 nan 0.000 0.440 218 W N -1.559 119.748 121.300 0.011 0.000 2.871 218 W HA 0.351 5.011 4.660 0.000 0.000 0.340 218 W C 0.743 177.264 176.519 0.002 0.000 1.058 218 W CA 0.259 57.608 57.345 0.007 0.000 1.633 218 W CB 0.926 30.394 29.460 0.012 0.000 1.067 218 W HN 0.247 nan 8.180 nan 0.000 0.554 219 G N 1.763 110.666 108.800 0.171 0.000 2.182 219 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 219 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 219 G C 0.058 175.027 174.900 0.115 0.000 1.042 219 G CA 0.050 45.217 45.100 0.111 0.000 0.775 219 G HN 0.377 nan 8.290 nan 0.000 0.501 220 V N -2.822 117.172 119.914 0.133 0.000 3.003 220 V HA 0.659 4.779 4.120 0.000 0.000 0.305 220 V C 0.809 176.943 176.094 0.068 0.000 1.078 220 V CA -0.816 61.539 62.300 0.091 0.000 1.083 220 V CB 1.017 32.889 31.823 0.083 0.000 1.039 220 V HN 0.459 nan 8.190 nan 0.000 0.481 221 Q N 1.161 120.991 119.800 0.049 0.000 2.492 221 Q HA 0.310 4.650 4.340 0.000 0.000 0.238 221 Q C -0.292 175.739 176.000 0.051 0.000 1.045 221 Q CA -0.264 55.565 55.803 0.044 0.000 0.934 221 Q CB 0.699 29.458 28.738 0.034 0.000 1.276 221 Q HN 0.684 nan 8.270 nan 0.000 0.521 222 K N 1.132 121.563 120.400 0.052 0.000 2.090 222 K HA 0.309 4.629 4.320 0.000 0.000 0.250 222 K C -0.098 176.542 176.600 0.067 0.000 1.004 222 K CA -0.664 55.660 56.287 0.062 0.000 0.919 222 K CB 0.736 33.270 32.500 0.057 0.000 1.045 222 K HN 0.368 nan 8.250 nan 0.000 0.471 223 R N 1.553 122.106 120.500 0.087 0.000 2.594 223 R HA 0.114 4.454 4.340 0.000 0.000 0.272 223 R C -0.031 176.337 176.300 0.113 0.000 1.074 223 R CA -0.103 56.060 56.100 0.106 0.000 1.105 223 R CB 0.413 30.803 30.300 0.149 0.000 1.008 223 R HN 0.276 nan 8.270 nan 0.000 0.472 224 K N 1.131 121.613 120.400 0.137 0.000 2.156 224 K HA 0.339 4.659 4.320 0.000 0.000 0.254 224 K C 0.768 177.426 176.600 0.096 0.000 0.950 224 K CA -0.063 56.291 56.287 0.112 0.000 0.849 224 K CB 1.737 34.297 32.500 0.100 0.000 1.100 224 K HN 0.799 nan 8.250 nan 0.000 0.434 225 G N 2.533 111.355 108.800 0.038 0.000 2.651 225 G HA2 -0.441 3.519 3.960 0.000 0.000 0.315 225 G HA3 -0.441 3.519 3.960 0.000 0.000 0.315 225 G C 1.050 175.915 174.900 -0.060 0.000 1.258 225 G CA 1.014 46.104 45.100 -0.017 0.000 1.002 225 G HN 0.684 nan 8.290 nan 0.000 0.551 226 K N -0.239 120.058 120.400 -0.171 0.000 2.152 226 K HA -0.139 4.181 4.320 0.000 0.000 0.206 226 K C 2.168 178.665 176.600 -0.171 0.000 1.048 226 K CA 1.795 57.965 56.287 -0.195 0.000 0.933 226 K CB -0.257 32.079 32.500 -0.272 0.000 0.721 226 K HN 0.642 nan 8.250 nan 0.000 0.447 227 H N -0.805 118.284 119.070 0.031 0.000 2.567 227 H HA 0.002 4.558 4.556 0.000 0.000 0.276 227 H C 1.338 176.716 175.328 0.083 0.000 1.016 227 H CA 1.029 57.099 56.048 0.038 0.000 1.186 227 H CB 0.187 29.952 29.762 0.006 0.000 1.351 227 H HN 0.323 nan 8.280 nan 0.000 0.605 228 A N 0.471 123.374 122.820 0.138 0.000 2.267 228 A HA 0.094 4.414 4.320 0.000 0.000 0.213 228 A C 2.035 179.687 177.584 0.113 0.000 1.192 228 A CA -0.063 52.051 52.037 0.129 0.000 0.851 228 A CB 0.242 19.293 19.000 0.085 0.000 0.881 228 A HN 0.199 nan 8.150 nan 0.000 0.494 229 R N -0.661 119.900 120.500 0.101 0.000 2.437 229 R HA 0.116 4.456 4.340 0.000 0.000 0.257 229 R C 0.755 177.121 176.300 0.111 0.000 0.927 229 R CA -0.032 56.116 56.100 0.080 0.000 1.078 229 R CB 0.306 30.632 30.300 0.043 0.000 1.161 229 R HN 0.309 nan 8.270 nan 0.000 0.529 230 Q N -0.399 119.522 119.800 0.203 0.000 2.424 230 Q HA 0.163 4.504 4.340 0.000 0.000 0.204 230 Q C 1.163 177.342 176.000 0.298 0.000 0.933 230 Q CA 1.004 56.979 55.803 0.287 0.000 0.929 230 Q CB 1.150 30.112 28.738 0.373 0.000 1.037 230 Q HN 0.508 nan 8.270 nan 0.000 0.511 231 G N -1.324 107.579 108.800 0.171 0.000 2.425 231 G HA2 -0.105 3.855 3.960 0.000 0.000 0.177 231 G HA3 -0.105 3.855 3.960 0.000 0.000 0.177 231 G C -0.656 174.006 174.900 -0.395 0.000 0.999 231 G CA -0.730 44.204 45.100 -0.276 0.000 0.723 231 G HN 0.120 nan 8.290 nan 0.000 0.491 232 W N 0.662 121.977 121.300 0.025 0.000 2.554 232 W HA 0.628 5.288 4.660 0.000 0.000 0.324 232 W C 0.509 177.046 176.519 0.032 0.000 1.018 232 W CA -0.762 56.597 57.345 0.025 0.000 1.243 232 W CB 1.202 30.677 29.460 0.024 0.000 1.345 232 W HN 0.047 nan 8.180 nan 0.000 0.441 233 R N 0.886 121.500 120.500 0.190 0.000 2.215 233 R HA 0.160 4.500 4.340 0.000 0.000 0.190 233 R C 0.975 177.344 176.300 0.116 0.000 0.968 233 R CA 0.331 56.510 56.100 0.132 0.000 1.122 233 R CB 0.552 30.896 30.300 0.074 0.000 1.151 233 R HN 0.215 nan 8.270 nan 0.000 0.582 234 R N 1.021 121.584 120.500 0.105 0.000 2.816 234 R HA 0.308 4.648 4.340 0.000 0.000 0.382 234 R C -0.649 175.713 176.300 0.104 0.000 1.140 234 R CA -0.149 56.005 56.100 0.090 0.000 1.050 234 R CB 0.961 31.300 30.300 0.065 0.000 1.396 234 R HN -0.126 nan 8.270 nan 0.000 0.583 235 R N 1.172 121.755 120.500 0.140 0.000 2.599 235 R HA 0.413 4.753 4.340 0.000 0.000 0.295 235 R C 0.299 176.661 176.300 0.104 0.000 0.963 235 R CA -0.838 55.349 56.100 0.146 0.000 0.883 235 R CB 2.022 32.471 30.300 0.248 0.000 1.171 235 R HN 0.157 nan 8.270 nan 0.000 0.450 236 I N -0.893 119.715 120.570 0.064 0.000 3.060 236 I HA 0.200 4.370 4.170 0.000 0.000 0.285 236 I C 1.302 177.409 176.117 -0.017 0.000 1.190 236 I CA 0.010 61.320 61.300 0.017 0.000 1.363 236 I CB 0.655 38.653 38.000 -0.003 0.000 1.396 236 I HN 0.693 nan 8.210 nan 0.000 0.607 237 G N 3.258 112.025 108.800 -0.057 0.000 2.459 237 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 237 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 237 G C 0.490 175.328 174.900 -0.102 0.000 1.183 237 G CA 1.030 46.066 45.100 -0.106 0.000 0.776 237 G HN 1.006 nan 8.290 nan 0.000 0.552 238 N N -1.646 117.009 118.700 -0.074 0.000 2.710 238 N HA 0.194 4.934 4.740 0.000 0.000 0.257 238 N C 0.036 175.514 175.510 -0.053 0.000 1.327 238 N CA -0.711 52.299 53.050 -0.066 0.000 0.861 238 N CB 0.986 39.429 38.487 -0.073 0.000 1.532 238 N HN -0.014 nan 8.380 nan 0.000 0.499 239 L N -0.074 121.120 121.223 -0.048 0.000 2.599 239 L HA 0.335 4.675 4.340 0.000 0.000 0.230 239 L C 1.079 177.921 176.870 -0.046 0.000 1.141 239 L CA 0.578 55.390 54.840 -0.046 0.000 0.877 239 L CB -0.737 41.299 42.059 -0.037 0.000 1.009 239 L HN 0.932 nan 8.230 nan 0.000 0.447 240 G N -0.258 108.516 108.800 -0.042 0.000 2.368 240 G HA2 0.077 4.037 3.960 0.000 0.000 0.302 240 G HA3 0.077 4.037 3.960 0.000 0.000 0.302 240 G C -3.048 171.847 174.900 -0.008 0.000 1.329 240 G CA -0.915 44.168 45.100 -0.027 0.000 0.935 240 G HN -0.183 nan 8.290 nan 0.000 0.590 241 P HA 0.150 nan 4.420 nan 0.000 0.276 241 P C 0.522 177.899 177.300 0.128 0.000 1.261 241 P CA -0.489 62.652 63.100 0.069 0.000 0.800 241 P CB 0.996 32.735 31.700 0.065 0.000 1.066 242 W N 1.219 122.505 121.300 -0.024 0.000 2.318 242 W HA -0.079 4.581 4.660 0.000 0.000 0.313 242 W C -0.148 176.361 176.519 -0.017 0.000 1.221 242 W CA 1.409 58.742 57.345 -0.019 0.000 1.266 242 W CB -0.479 28.970 29.460 -0.018 0.000 1.150 242 W HN 0.315 nan 8.180 nan 0.000 0.496 243 N N 0.545 119.421 118.700 0.294 0.000 2.296 243 N HA 0.205 4.945 4.740 0.000 0.000 0.294 243 N C -2.536 173.022 175.510 0.081 0.000 1.033 243 N CA -1.151 51.992 53.050 0.155 0.000 0.839 243 N CB 1.921 40.457 38.487 0.081 0.000 1.395 243 N HN -0.200 nan 8.380 nan 0.000 0.479 244 P HA 0.082 nan 4.420 nan 0.000 0.268 244 P C -0.296 177.048 177.300 0.073 0.000 1.204 244 P CA -0.081 63.053 63.100 0.056 0.000 0.768 244 P CB 0.571 32.288 31.700 0.029 0.000 0.842 245 S N 3.510 119.262 115.700 0.086 0.000 4.085 245 S HA 0.130 4.600 4.470 0.000 0.000 0.189 245 S C 0.645 175.266 174.600 0.034 0.000 1.392 245 S CA -0.378 57.868 58.200 0.078 0.000 0.972 245 S CB -0.955 62.307 63.200 0.103 0.000 1.482 245 S HN 0.520 nan 8.310 nan 0.000 0.446 246 R N -1.802 118.710 120.500 0.019 0.000 2.728 246 R HA 0.443 4.783 4.340 0.000 0.000 0.274 246 R C -2.029 174.268 176.300 -0.005 0.000 1.032 246 R CA -0.979 55.124 56.100 0.005 0.000 0.866 246 R CB 0.520 30.825 30.300 0.008 0.000 1.263 246 R HN -0.004 nan 8.270 nan 0.000 0.475 247 V N 2.252 122.159 119.914 -0.012 0.000 2.406 247 V HA 0.366 4.486 4.120 0.000 0.000 0.272 247 V C 0.579 176.659 176.094 -0.024 0.000 1.043 247 V CA -0.549 61.738 62.300 -0.022 0.000 0.915 247 V CB 1.113 32.922 31.823 -0.023 0.000 0.988 247 V HN 0.541 nan 8.190 nan 0.000 0.466 248 R N 2.558 123.038 120.500 -0.033 0.000 2.539 248 R HA 0.135 4.475 4.340 0.000 0.000 0.275 248 R C 1.491 177.759 176.300 -0.054 0.000 1.077 248 R CA 0.357 56.435 56.100 -0.037 0.000 1.097 248 R CB 0.867 31.142 30.300 -0.041 0.000 1.018 248 R HN 0.904 nan 8.270 nan 0.000 0.483 249 S N -0.111 115.562 115.700 -0.044 0.000 2.547 249 S HA -0.121 4.349 4.470 0.000 0.000 0.235 249 S C 1.515 176.055 174.600 -0.099 0.000 0.980 249 S CA 1.301 59.472 58.200 -0.047 0.000 0.941 249 S CB -0.237 62.954 63.200 -0.016 0.000 0.763 249 S HN 0.808 nan 8.310 nan 0.000 0.532 250 T N 0.031 114.515 114.554 -0.117 0.000 3.081 250 T HA 0.212 4.562 4.350 0.000 0.000 0.255 250 T C 0.705 175.239 174.700 -0.277 0.000 1.113 250 T CA 0.208 62.200 62.100 -0.180 0.000 1.082 250 T CB -0.780 68.018 68.868 -0.117 0.000 0.939 250 T HN 0.530 nan 8.240 nan 0.000 0.506 251 V N 1.214 120.989 119.914 -0.232 0.000 2.555 251 V HA 0.466 4.586 4.120 0.000 0.000 0.286 251 V C -2.522 173.332 176.094 -0.399 0.000 1.044 251 V CA -2.565 59.583 62.300 -0.254 0.000 1.026 251 V CB 0.497 32.230 31.823 -0.149 0.000 0.981 251 V HN 0.093 nan 8.190 nan 0.000 0.480 252 P HA 0.234 nan 4.420 nan 0.000 0.266 252 P C -0.767 176.362 177.300 -0.284 0.000 1.215 252 P CA 0.289 62.919 63.100 -0.785 0.000 0.763 252 P CB 0.556 31.931 31.700 -0.542 0.000 0.806 253 Q N 0.586 120.321 119.800 -0.109 0.000 2.544 253 Q HA 0.257 4.597 4.340 0.000 0.000 0.291 253 Q C -0.119 176.046 176.000 0.276 0.000 1.068 253 Q CA -1.028 54.834 55.803 0.098 0.000 0.785 253 Q CB 1.847 30.617 28.738 0.052 0.000 1.481 253 Q HN 0.475 nan 8.270 nan 0.000 0.430 254 Q N 0.276 120.186 119.800 0.184 0.000 2.524 254 Q HA 0.379 4.719 4.340 0.000 0.000 0.246 254 Q C -0.338 175.758 176.000 0.159 0.000 1.063 254 Q CA 1.103 57.003 55.803 0.162 0.000 0.945 254 Q CB 0.503 29.301 28.738 0.100 0.000 1.292 254 Q HN 0.805 nan 8.270 nan 0.000 0.518 255 G N 1.206 110.077 108.800 0.118 0.000 2.356 255 G HA2 -0.048 3.912 3.960 0.000 0.000 0.288 255 G HA3 -0.048 3.912 3.960 0.000 0.000 0.288 255 G C -1.533 173.413 174.900 0.077 0.000 1.302 255 G CA -0.833 44.330 45.100 0.104 0.000 0.887 255 G HN 0.546 nan 8.290 nan 0.000 0.521 256 Q N 0.527 120.380 119.800 0.089 0.000 2.300 256 Q HA 0.444 4.784 4.340 0.000 0.000 0.280 256 Q C 0.136 176.195 176.000 0.098 0.000 1.033 256 Q CA 0.908 56.762 55.803 0.085 0.000 0.903 256 Q CB 0.910 29.729 28.738 0.135 0.000 1.195 256 Q HN 0.923 nan 8.270 nan 0.000 0.386 257 T N 0.572 115.121 114.554 -0.008 0.000 2.928 257 T HA 0.670 5.020 4.350 0.000 0.000 0.296 257 T C -0.170 174.380 174.700 -0.250 0.000 1.000 257 T CA 0.414 62.473 62.100 -0.069 0.000 0.989 257 T CB 1.122 69.942 68.868 -0.079 0.000 1.005 257 T HN 0.862 nan 8.240 nan 0.000 0.442 258 G N 2.903 111.355 108.800 -0.580 0.000 2.661 258 G HA2 0.181 4.141 3.960 0.000 0.000 0.685 258 G HA3 0.181 4.141 3.960 0.000 0.000 0.685 258 G C -0.354 174.166 174.900 -0.634 0.000 1.298 258 G CA 0.057 44.851 45.100 -0.509 0.000 0.855 258 G HN 2.068 nan 8.290 nan 0.000 0.560 259 Y N 0.046 120.096 120.300 -0.417 0.000 3.234 259 Y HA -0.225 4.325 4.550 0.000 0.000 0.207 259 Y C 0.547 176.333 175.900 -0.190 0.000 1.316 259 Y CA 1.812 59.764 58.100 -0.247 0.000 1.309 259 Y CB -1.770 36.588 38.460 -0.171 0.000 1.408 259 Y HN 0.867 nan 8.280 nan 0.000 0.544 260 H N -0.349 118.643 119.070 -0.131 0.000 2.569 260 H HA 0.428 4.984 4.556 0.000 0.000 0.357 260 H C -0.120 175.107 175.328 -0.167 0.000 1.153 260 H CA -0.809 55.164 56.048 -0.125 0.000 1.193 260 H CB 1.250 30.975 29.762 -0.062 0.000 1.602 260 H HN 0.370 nan 8.280 nan 0.000 0.523 261 Q N 2.631 122.420 119.800 -0.020 0.000 2.314 261 Q HA 0.230 4.570 4.340 0.000 0.000 0.258 261 Q C -0.719 175.270 176.000 -0.018 0.000 0.954 261 Q CA -0.534 55.217 55.803 -0.087 0.000 0.890 261 Q CB 0.583 29.249 28.738 -0.119 0.000 1.210 261 Q HN 0.492 nan 8.270 nan 0.000 0.410 262 R N 2.343 122.814 120.500 -0.048 0.000 2.725 262 R HA 0.445 4.785 4.340 0.000 0.000 0.277 262 R C -1.331 174.949 176.300 -0.034 0.000 0.987 262 R CA -0.677 55.431 56.100 0.013 0.000 0.901 262 R CB 2.395 32.704 30.300 0.014 0.000 1.207 262 R HN 0.644 nan 8.270 nan 0.000 0.463 263 T N 1.702 116.266 114.554 0.017 0.000 2.864 263 T HA 0.233 4.583 4.350 0.000 0.000 0.310 263 T C -0.419 174.311 174.700 0.051 0.000 1.040 263 T CA -0.494 61.617 62.100 0.017 0.000 0.977 263 T CB 1.191 70.082 68.868 0.039 0.000 0.976 263 T HN 0.382 nan 8.240 nan 0.000 0.459 264 E N 3.337 123.558 120.200 0.035 0.000 2.167 264 E HA 0.406 4.756 4.350 0.000 0.000 0.284 264 E C -0.555 176.079 176.600 0.057 0.000 1.016 264 E CA -0.750 55.675 56.400 0.041 0.000 0.817 264 E CB 0.456 30.165 29.700 0.015 0.000 1.080 264 E HN 0.251 nan 8.360 nan 0.000 0.397 265 L N 3.967 125.223 121.223 0.055 0.000 2.439 265 L HA 0.190 4.530 4.340 0.000 0.000 0.261 265 L C 0.198 177.104 176.870 0.060 0.000 1.153 265 L CA -0.006 54.866 54.840 0.054 0.000 0.808 265 L CB 0.271 42.348 42.059 0.030 0.000 1.126 265 L HN 0.660 nan 8.230 nan 0.000 0.460 266 N N 0.787 119.532 118.700 0.074 0.000 2.686 266 N HA -0.194 4.546 4.740 0.000 0.000 0.261 266 N C -0.729 174.918 175.510 0.227 0.000 1.001 266 N CA 0.630 53.742 53.050 0.102 0.000 0.764 266 N CB -0.894 37.537 38.487 -0.093 0.000 0.898 266 N HN 0.400 nan 8.380 nan 0.000 0.544 267 K N 1.083 121.621 120.400 0.231 0.000 2.248 267 K HA 0.196 4.516 4.320 0.000 0.000 0.281 267 K C 0.812 177.539 176.600 0.211 0.000 1.054 267 K CA -0.370 56.035 56.287 0.197 0.000 0.903 267 K CB 1.480 34.056 32.500 0.127 0.000 1.077 267 K HN 0.263 nan 8.250 nan 0.000 0.474 268 R N 3.879 124.482 120.500 0.172 0.000 2.347 268 R HA 0.159 4.499 4.340 0.000 0.000 0.304 268 R C -0.265 175.979 176.300 -0.092 0.000 1.072 268 R CA -0.350 55.686 56.100 -0.106 0.000 0.980 268 R CB 0.309 30.512 30.300 -0.162 0.000 0.986 268 R HN 0.500 nan 8.270 nan 0.000 0.448 269 L N 6.729 127.860 121.223 -0.152 0.000 2.385 269 L HA 0.073 4.413 4.340 0.000 0.000 0.281 269 L C 1.284 178.088 176.870 -0.109 0.000 1.106 269 L CA -0.492 54.272 54.840 -0.127 0.000 0.856 269 L CB 0.839 42.789 42.059 -0.181 0.000 1.186 269 L HN 0.698 nan 8.230 nan 0.000 0.453 270 I N 1.260 121.795 120.570 -0.059 0.000 2.480 270 I HA 0.037 4.207 4.170 0.000 0.000 0.251 270 I C 0.535 176.634 176.117 -0.030 0.000 1.124 270 I CA 1.158 62.436 61.300 -0.036 0.000 1.444 270 I CB -0.505 37.495 38.000 -0.001 0.000 1.098 270 I HN 0.687 nan 8.210 nan 0.000 0.428 271 D N -0.787 119.598 120.400 -0.025 0.000 2.745 271 D HA 0.384 5.024 4.640 0.000 0.000 0.221 271 D C -1.236 175.016 176.300 -0.081 0.000 1.237 271 D CA -0.361 53.622 54.000 -0.029 0.000 0.781 271 D CB 1.592 42.415 40.800 0.038 0.000 1.575 271 D HN -0.082 nan 8.370 nan 0.000 0.482 272 I N 2.794 123.263 120.570 -0.167 0.000 2.411 272 I HA 0.736 4.906 4.170 0.000 0.000 0.284 272 I C 0.765 176.634 176.117 -0.413 0.000 1.012 272 I CA -0.464 60.660 61.300 -0.295 0.000 1.119 272 I CB 1.596 39.451 38.000 -0.242 0.000 1.261 272 I HN 0.429 nan 8.210 nan 0.000 0.448 273 G N 4.650 112.943 108.800 -0.845 0.000 3.166 273 G HA2 0.705 4.665 3.960 0.000 0.000 0.267 273 G HA3 0.705 4.665 3.960 0.000 0.000 0.267 273 G C -1.593 172.842 174.900 -0.775 0.000 1.256 273 G CA -0.311 44.321 45.100 -0.781 0.000 0.859 273 G HN 0.556 nan 8.290 nan 0.000 0.590 274 E N -1.599 118.372 120.200 -0.382 0.000 2.381 274 E HA 0.506 4.856 4.350 0.000 0.000 0.286 274 E C -0.188 176.506 176.600 0.156 0.000 0.960 274 E CA 0.109 56.471 56.400 -0.063 0.000 0.793 274 E CB 1.404 31.072 29.700 -0.053 0.000 1.225 274 E HN 1.768 nan 8.360 nan 0.000 0.420 275 G N 3.266 112.219 108.800 0.256 0.000 2.236 275 G HA2 -0.024 3.936 3.960 0.000 0.000 0.231 275 G HA3 -0.024 3.936 3.960 0.000 0.000 0.231 275 G C -0.959 174.056 174.900 0.192 0.000 1.334 275 G CA 0.126 45.345 45.100 0.198 0.000 1.137 275 G HN 0.684 nan 8.290 nan 0.000 0.482 276 D N -0.605 119.861 120.400 0.110 0.000 2.673 276 D HA 0.281 4.921 4.640 0.000 0.000 0.278 276 D C 0.938 177.218 176.300 -0.033 0.000 1.393 276 D CA 0.267 54.287 54.000 0.033 0.000 0.805 276 D CB 0.530 41.354 40.800 0.039 0.000 1.110 276 D HN 0.491 nan 8.370 nan 0.000 0.476 277 E N 1.045 121.223 120.200 -0.037 0.000 2.110 277 E HA -0.067 4.283 4.350 0.000 0.000 0.193 277 E C -0.664 175.827 176.600 -0.182 0.000 0.988 277 E CA 1.506 57.862 56.400 -0.073 0.000 0.804 277 E CB -0.436 29.274 29.700 0.016 0.000 0.745 277 E HN 0.371 nan 8.360 nan 0.000 0.458 278 P HA 0.005 nan 4.420 nan 0.000 0.235 278 P C -0.019 177.229 177.300 -0.086 0.000 1.177 278 P CA 0.572 63.506 63.100 -0.276 0.000 0.785 278 P CB 0.242 31.637 31.700 -0.509 0.000 0.885 279 T N 1.118 115.645 114.554 -0.045 0.000 2.939 279 T HA 0.083 4.433 4.350 0.000 0.000 0.319 279 T C 0.371 174.911 174.700 -0.267 0.000 1.082 279 T CA 0.528 62.621 62.100 -0.011 0.000 1.133 279 T CB 0.449 69.335 68.868 0.030 0.000 1.019 279 T HN -0.231 nan 8.240 nan 0.000 0.548 280 V N 3.516 123.064 119.914 -0.610 0.000 2.612 280 V HA 0.211 4.331 4.120 0.000 0.000 0.301 280 V C 0.182 176.084 176.094 -0.320 0.000 1.046 280 V CA -0.907 61.081 62.300 -0.519 0.000 0.946 280 V CB 1.873 33.227 31.823 -0.781 0.000 1.003 280 V HN 0.839 nan 8.190 nan 0.000 0.459 281 D N 2.774 123.056 120.400 -0.197 0.000 2.472 281 D HA 0.311 4.951 4.640 0.000 0.000 0.237 281 D C 1.200 177.432 176.300 -0.113 0.000 1.141 281 D CA 1.662 55.590 54.000 -0.120 0.000 0.875 281 D CB 0.983 41.737 40.800 -0.077 0.000 1.192 281 D HN 0.966 nan 8.370 nan 0.000 0.450 282 G N 1.018 109.774 108.800 -0.074 0.000 2.234 282 G HA2 -0.063 3.897 3.960 0.000 0.000 0.260 282 G HA3 -0.063 3.897 3.960 0.000 0.000 0.260 282 G C 0.693 175.565 174.900 -0.046 0.000 0.987 282 G CA 0.326 45.396 45.100 -0.050 0.000 0.625 282 G HN 1.442 nan 8.290 nan 0.000 0.532 283 G N -1.426 107.321 108.800 -0.088 0.000 2.692 283 G HA2 0.235 4.195 3.960 0.000 0.000 0.686 283 G HA3 0.235 4.195 3.960 0.000 0.000 0.686 283 G C -0.237 174.628 174.900 -0.058 0.000 1.243 283 G CA -0.163 44.911 45.100 -0.044 0.000 0.782 283 G HN 1.225 nan 8.290 nan 0.000 0.625 284 F N 0.184 120.190 119.950 0.094 0.000 2.578 284 F HA 0.317 4.844 4.527 0.000 0.000 0.376 284 F C 1.656 177.523 175.800 0.111 0.000 1.085 284 F CA 0.066 58.124 58.000 0.098 0.000 1.260 284 F CB 0.868 39.945 39.000 0.129 0.000 1.095 284 F HN 0.371 nan 8.300 nan 0.000 0.573 285 V N 5.433 125.477 119.914 0.217 0.000 2.599 285 V HA -0.090 4.030 4.120 0.000 0.000 0.300 285 V C 0.761 176.964 176.094 0.182 0.000 1.034 285 V CA -0.166 62.224 62.300 0.149 0.000 1.115 285 V CB 0.035 31.915 31.823 0.096 0.000 0.934 285 V HN 0.948 nan 8.190 nan 0.000 0.485 286 N N 2.256 121.040 118.700 0.139 0.000 2.753 286 N HA -0.263 4.477 4.740 0.000 0.000 0.251 286 N C 0.020 175.647 175.510 0.194 0.000 1.097 286 N CA 1.868 54.994 53.050 0.128 0.000 0.786 286 N CB -0.910 37.639 38.487 0.103 0.000 1.137 286 N HN 0.916 nan 8.380 nan 0.000 0.566 287 Y N -0.840 119.511 120.300 0.084 0.000 3.224 287 Y HA 0.506 5.056 4.550 0.000 0.000 0.184 287 Y C 1.440 177.388 175.900 0.080 0.000 0.891 287 Y CA 1.737 59.883 58.100 0.077 0.000 1.736 287 Y CB 0.367 38.881 38.460 0.091 0.000 1.411 287 Y HN 0.143 nan 8.280 nan 0.000 0.402 288 G N 0.422 109.326 108.800 0.174 0.000 2.334 288 G HA2 0.134 4.094 3.960 0.000 0.000 0.249 288 G HA3 0.134 4.094 3.960 0.000 0.000 0.249 288 G C -1.634 173.420 174.900 0.258 0.000 1.327 288 G CA -0.727 44.403 45.100 0.050 0.000 0.979 288 G HN 0.168 nan 8.290 nan 0.000 0.471 289 E N -0.847 119.445 120.200 0.153 0.000 2.195 289 E HA 0.589 4.939 4.350 0.000 0.000 0.271 289 E C -0.870 175.871 176.600 0.234 0.000 0.923 289 E CA -0.841 55.685 56.400 0.211 0.000 0.790 289 E CB 2.928 32.686 29.700 0.097 0.000 1.155 289 E HN 0.318 nan 8.360 nan 0.000 0.402 290 V N 2.055 122.137 119.914 0.280 0.000 2.427 290 V HA 0.272 4.392 4.120 0.000 0.000 0.286 290 V C -0.648 175.530 176.094 0.140 0.000 1.034 290 V CA -0.281 62.151 62.300 0.219 0.000 0.893 290 V CB 1.439 33.384 31.823 0.203 0.000 0.982 290 V HN 0.739 nan 8.190 nan 0.000 0.452 291 D N 3.134 123.615 120.400 0.135 0.000 2.826 291 D HA 0.542 5.182 4.640 0.000 0.000 0.239 291 D C -0.171 176.205 176.300 0.126 0.000 1.329 291 D CA 0.620 54.690 54.000 0.117 0.000 0.854 291 D CB 0.468 41.317 40.800 0.082 0.000 1.494 291 D HN 0.850 nan 8.370 nan 0.000 0.540 292 G N 1.187 110.091 108.800 0.173 0.000 2.341 292 G HA2 0.395 4.355 3.960 0.000 0.000 0.299 292 G HA3 0.395 4.355 3.960 0.000 0.000 0.299 292 G C -3.036 171.973 174.900 0.182 0.000 1.274 292 G CA -0.834 44.355 45.100 0.147 0.000 0.853 292 G HN 0.052 nan 8.290 nan 0.000 0.493 293 P HA 0.409 nan 4.420 nan 0.000 0.267 293 P C -1.223 176.147 177.300 0.116 0.000 1.205 293 P CA 0.410 63.533 63.100 0.037 0.000 0.765 293 P CB 0.155 31.871 31.700 0.026 0.000 0.828 294 Y N -0.449 119.860 120.300 0.016 0.000 2.625 294 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 294 Y C -1.144 174.734 175.900 -0.037 0.000 1.123 294 Y CA -1.132 56.974 58.100 0.010 0.000 1.046 294 Y CB 0.756 39.226 38.460 0.017 0.000 1.299 294 Y HN 0.129 nan 8.280 nan 0.000 0.464 295 T N 3.425 118.091 114.554 0.187 0.000 2.881 295 T HA 0.540 4.890 4.350 0.000 0.000 0.290 295 T C -1.031 173.763 174.700 0.156 0.000 1.000 295 T CA -0.643 61.481 62.100 0.040 0.000 0.978 295 T CB 1.155 69.916 68.868 -0.177 0.000 0.997 295 T HN 0.653 nan 8.240 nan 0.000 0.443 296 L N 3.167 124.465 121.223 0.125 0.000 2.265 296 L HA 0.582 4.922 4.340 0.000 0.000 0.289 296 L C -0.432 176.465 176.870 0.046 0.000 1.033 296 L CA -0.958 53.940 54.840 0.096 0.000 0.814 296 L CB 1.197 43.319 42.059 0.104 0.000 1.203 296 L HN 0.325 nan 8.230 nan 0.000 0.423 297 V N 3.637 123.587 119.914 0.061 0.000 2.427 297 V HA 0.206 4.326 4.120 0.000 0.000 0.286 297 V C 0.384 176.508 176.094 0.049 0.000 1.034 297 V CA -0.858 61.481 62.300 0.065 0.000 0.893 297 V CB 1.747 33.641 31.823 0.119 0.000 0.982 297 V HN 0.640 nan 8.190 nan 0.000 0.452 298 K N 3.688 124.114 120.400 0.044 0.000 2.447 298 K HA 0.431 4.751 4.320 0.000 0.000 0.281 298 K C 0.858 177.490 176.600 0.053 0.000 1.031 298 K CA 1.139 57.456 56.287 0.049 0.000 1.019 298 K CB -0.055 32.479 32.500 0.056 0.000 0.918 298 K HN 1.103 nan 8.250 nan 0.000 0.476 299 G N 2.563 111.391 108.800 0.046 0.000 2.512 299 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 299 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 299 G C -0.612 174.302 174.900 0.023 0.000 1.199 299 G CA -0.097 45.025 45.100 0.037 0.000 0.941 299 G HN 0.928 nan 8.290 nan 0.000 0.569 300 S N -1.255 114.453 115.700 0.013 0.000 2.608 300 S HA 0.792 5.262 4.470 0.000 0.000 0.291 300 S C -0.463 174.127 174.600 -0.017 0.000 1.146 300 S CA -0.159 58.038 58.200 -0.005 0.000 1.043 300 S CB 2.323 65.516 63.200 -0.011 0.000 1.037 300 S HN 1.591 nan 8.310 nan 0.000 0.520 301 V N 2.965 122.855 119.914 -0.039 0.000 2.656 301 V HA 0.536 4.656 4.120 0.000 0.000 0.307 301 V C -2.259 173.788 176.094 -0.079 0.000 1.051 301 V CA -1.991 60.269 62.300 -0.067 0.000 0.893 301 V CB 1.999 33.767 31.823 -0.091 0.000 0.999 301 V HN 0.914 nan 8.190 nan 0.000 0.426 302 P HA 0.415 nan 4.420 nan 0.000 0.268 302 P C 0.078 177.319 177.300 -0.100 0.000 1.205 302 P CA 0.769 63.815 63.100 -0.090 0.000 0.771 302 P CB 0.904 32.547 31.700 -0.094 0.000 0.858 303 G N 2.535 111.287 108.800 -0.081 0.000 2.570 303 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 303 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 303 G C -3.306 171.569 174.900 -0.042 0.000 1.257 303 G CA -0.849 44.212 45.100 -0.066 0.000 0.846 303 G HN 0.563 nan 8.290 nan 0.000 0.627 304 P HA 0.371 nan 4.420 nan 0.000 0.280 304 P C -0.693 176.610 177.300 0.005 0.000 1.272 304 P CA -0.529 62.572 63.100 0.003 0.000 0.819 304 P CB 0.899 32.617 31.700 0.030 0.000 1.122 305 D N 1.041 121.447 120.400 0.011 0.000 2.443 305 D HA 0.011 4.651 4.640 0.000 0.000 0.239 305 D C 0.850 177.232 176.300 0.135 0.000 1.136 305 D CA 0.596 54.597 54.000 0.003 0.000 0.879 305 D CB 0.387 41.199 40.800 0.020 0.000 1.195 305 D HN 0.453 nan 8.370 nan 0.000 0.443 306 K N -0.458 120.063 120.400 0.201 0.000 3.612 306 K HA -0.166 4.154 4.320 0.000 0.000 0.260 306 K C 0.707 177.485 176.600 0.298 0.000 1.072 306 K CA 0.604 57.083 56.287 0.321 0.000 1.056 306 K CB -0.656 31.985 32.500 0.235 0.000 1.294 306 K HN 0.366 nan 8.250 nan 0.000 0.532 307 R N 1.606 122.202 120.500 0.161 0.000 2.641 307 R HA 0.214 4.554 4.340 0.000 0.000 0.269 307 R C -0.260 176.054 176.300 0.023 0.000 1.074 307 R CA -0.341 55.822 56.100 0.105 0.000 1.133 307 R CB 0.375 30.685 30.300 0.017 0.000 1.029 307 R HN 0.103 nan 8.270 nan 0.000 0.488 308 L N 4.723 125.890 121.223 -0.095 0.000 2.360 308 L HA 0.188 4.528 4.340 0.000 0.000 0.276 308 L C -0.741 175.936 176.870 -0.323 0.000 1.121 308 L CA 0.038 54.637 54.840 -0.402 0.000 0.845 308 L CB 1.065 42.906 42.059 -0.363 0.000 1.143 308 L HN 0.338 nan 8.230 nan 0.000 0.452 309 V N 3.324 123.016 119.914 -0.371 0.000 2.715 309 V HA 0.721 4.841 4.120 0.000 0.000 0.310 309 V C -0.117 175.720 176.094 -0.429 0.000 1.054 309 V CA -0.975 61.092 62.300 -0.389 0.000 0.928 309 V CB 1.708 33.275 31.823 -0.428 0.000 1.007 309 V HN 0.775 nan 8.190 nan 0.000 0.437 310 R N 2.111 122.358 120.500 -0.421 0.000 2.637 310 R HA 0.682 5.022 4.340 0.000 0.000 0.291 310 R C -1.688 174.546 176.300 -0.111 0.000 0.963 310 R CA -0.378 55.611 56.100 -0.186 0.000 0.901 310 R CB 2.227 32.427 30.300 -0.166 0.000 1.160 310 R HN 0.744 nan 8.270 nan 0.000 0.457 311 F N 1.438 121.590 119.950 0.336 0.000 2.492 311 F HA 0.569 5.096 4.527 0.000 0.000 0.327 311 F C 0.653 176.702 175.800 0.415 0.000 1.079 311 F CA -0.767 57.388 58.000 0.257 0.000 0.967 311 F CB 1.501 40.440 39.000 -0.101 0.000 1.169 311 F HN 0.172 nan 8.300 nan 0.000 0.472 312 R N 2.360 123.144 120.500 0.473 0.000 2.604 312 R HA 0.461 4.801 4.340 0.000 0.000 0.270 312 R C -3.520 173.019 176.300 0.398 0.000 1.052 312 R CA -2.008 54.250 56.100 0.263 0.000 0.902 312 R CB 2.469 32.383 30.300 -0.643 0.000 1.233 312 R HN 0.261 nan 8.270 nan 0.000 0.455 313 P HA 0.039 nan 4.420 nan 0.000 0.264 313 P C -0.649 176.759 177.300 0.180 0.000 1.193 313 P CA 0.201 63.490 63.100 0.314 0.000 0.763 313 P CB 0.730 32.484 31.700 0.090 0.000 0.810 314 A N 3.767 126.708 122.820 0.202 0.000 2.573 314 A HA 0.024 4.344 4.320 0.000 0.000 0.250 314 A C 1.451 179.077 177.584 0.070 0.000 1.049 314 A CA 0.299 52.413 52.037 0.129 0.000 0.767 314 A CB -0.561 18.537 19.000 0.163 0.000 0.965 314 A HN 0.579 nan 8.150 nan 0.000 0.514 315 V N 1.156 121.086 119.914 0.027 0.000 3.306 315 V HA 0.148 4.268 4.120 0.000 0.000 0.264 315 V C 0.906 177.003 176.094 0.005 0.000 1.149 315 V CA 1.298 63.604 62.300 0.010 0.000 1.143 315 V CB -0.955 30.857 31.823 -0.018 0.000 0.767 315 V HN 0.941 nan 8.190 nan 0.000 0.476 316 R N -0.249 120.252 120.500 0.002 0.000 2.627 316 R HA 0.515 4.855 4.340 0.000 0.000 0.251 316 R C -3.236 173.045 176.300 -0.033 0.000 1.524 316 R CA -1.337 54.755 56.100 -0.013 0.000 1.606 316 R CB -0.132 30.158 30.300 -0.017 0.000 1.396 316 R HN 0.267 nan 8.270 nan 0.000 0.724 317 P HA 0.178 nan 4.420 nan 0.000 0.271 317 P C -0.232 176.994 177.300 -0.123 0.000 1.218 317 P CA -0.424 62.615 63.100 -0.102 0.000 0.780 317 P CB 0.814 32.496 31.700 -0.030 0.000 0.901 318 N N 0.503 119.079 118.700 -0.206 0.000 2.432 318 N HA 0.035 4.775 4.740 0.000 0.000 0.174 318 N C -0.147 175.285 175.510 -0.129 0.000 1.037 318 N CA 0.894 53.858 53.050 -0.143 0.000 0.892 318 N CB 0.249 38.653 38.487 -0.140 0.000 1.049 318 N HN 0.488 nan 8.380 nan 0.000 0.442 319 D N 0.409 120.685 120.400 -0.208 0.000 2.350 319 D HA 0.191 4.831 4.640 0.000 0.000 0.238 319 D C -0.159 176.162 176.300 0.035 0.000 0.989 319 D CA -0.413 53.538 54.000 -0.082 0.000 0.921 319 D CB 1.689 42.455 40.800 -0.057 0.000 1.297 319 D HN -0.169 nan 8.370 nan 0.000 0.490 320 Q N 0.591 120.445 119.800 0.090 0.000 2.368 320 Q HA 0.318 4.658 4.340 0.000 0.000 0.237 320 Q C -2.460 173.659 176.000 0.199 0.000 0.987 320 Q CA -1.076 54.798 55.803 0.118 0.000 0.896 320 Q CB 0.552 29.333 28.738 0.071 0.000 1.241 320 Q HN 0.041 nan 8.270 nan 0.000 0.485 321 P HA 0.255 nan 4.420 nan 0.000 0.276 321 P C -1.305 176.027 177.300 0.054 0.000 1.230 321 P CA -0.098 63.067 63.100 0.109 0.000 0.776 321 P CB 0.764 32.505 31.700 0.068 0.000 0.888 322 R N 2.657 123.167 120.500 0.017 0.000 2.477 322 R HA 0.324 4.664 4.340 0.000 0.000 0.285 322 R C -0.303 175.980 176.300 -0.027 0.000 1.415 322 R CA -0.375 55.729 56.100 0.006 0.000 1.446 322 R CB 0.033 30.346 30.300 0.021 0.000 1.110 322 R HN 0.442 nan 8.270 nan 0.000 0.590 323 L N 2.056 123.265 121.223 -0.024 0.000 2.529 323 L HA -0.005 4.335 4.340 0.000 0.000 0.287 323 L C 0.024 176.875 176.870 -0.032 0.000 1.241 323 L CA 0.239 55.059 54.840 -0.034 0.000 0.857 323 L CB 0.116 42.161 42.059 -0.024 0.000 1.113 323 L HN 0.657 nan 8.230 nan 0.000 0.504 324 D N 0.776 121.152 120.400 -0.039 0.000 3.091 324 D HA -0.137 4.503 4.640 0.000 0.000 0.215 324 D C -2.365 173.921 176.300 -0.023 0.000 1.214 324 D CA 0.065 54.045 54.000 -0.033 0.000 0.870 324 D CB -0.937 39.846 40.800 -0.027 0.000 0.874 324 D HN 0.335 nan 8.370 nan 0.000 0.393 325 P HA 0.044 nan 4.420 nan 0.000 0.268 325 P C -0.113 177.186 177.300 -0.001 0.000 1.205 325 P CA -0.173 62.920 63.100 -0.011 0.000 0.771 325 P CB 0.651 32.342 31.700 -0.015 0.000 0.858 326 E N 1.966 122.171 120.200 0.008 0.000 2.257 326 E HA 0.189 4.539 4.350 0.000 0.000 0.278 326 E C -0.995 175.620 176.600 0.024 0.000 1.049 326 E CA -0.449 55.960 56.400 0.014 0.000 0.876 326 E CB 0.348 30.058 29.700 0.017 0.000 1.035 326 E HN 0.102 nan 8.360 nan 0.000 0.419 327 V N 7.033 126.963 119.914 0.026 0.000 2.318 327 V HA 0.203 4.323 4.120 0.000 0.000 0.271 327 V C 1.104 177.228 176.094 0.051 0.000 1.030 327 V CA -0.326 61.995 62.300 0.035 0.000 0.844 327 V CB 1.003 32.841 31.823 0.025 0.000 1.015 327 V HN 0.764 nan 8.190 nan 0.000 0.460 328 R N 2.790 123.334 120.500 0.074 0.000 2.246 328 R HA 0.163 4.503 4.340 0.000 0.000 0.199 328 R C -0.352 176.058 176.300 0.183 0.000 0.984 328 R CA 0.553 56.712 56.100 0.098 0.000 1.015 328 R CB 0.429 30.777 30.300 0.081 0.000 0.930 328 R HN 0.640 nan 8.270 nan 0.000 0.475 329 Y N -0.890 119.406 120.300 -0.008 0.000 2.521 329 Y HA 0.275 4.825 4.550 0.000 0.000 0.328 329 Y C -1.779 174.089 175.900 -0.053 0.000 1.151 329 Y CA -1.325 56.759 58.100 -0.028 0.000 1.054 329 Y CB 1.642 40.085 38.460 -0.027 0.000 1.338 329 Y HN -0.370 nan 8.280 nan 0.000 0.453 330 V N 4.692 124.105 119.914 -0.835 0.000 2.419 330 V HA 0.319 4.439 4.120 0.000 0.000 0.287 330 V C -0.126 175.330 176.094 -1.063 0.000 1.017 330 V CA -0.857 61.019 62.300 -0.707 0.000 0.844 330 V CB 1.416 33.034 31.823 -0.342 0.000 1.011 330 V HN 0.821 nan 8.190 nan 0.000 0.429 331 S N 3.947 119.020 115.700 -1.044 0.000 2.549 331 S HA 0.158 4.628 4.470 0.000 0.000 0.286 331 S C 0.893 175.250 174.600 -0.405 0.000 1.314 331 S CA 0.023 57.773 58.200 -0.749 0.000 1.062 331 S CB 0.140 62.873 63.200 -0.778 0.000 0.865 331 S HN 0.770 nan 8.310 nan 0.000 0.498 332 N N 2.691 121.241 118.700 -0.250 0.000 2.197 332 N HA 0.075 4.815 4.740 0.000 0.000 0.228 332 N C -0.246 175.189 175.510 -0.126 0.000 1.212 332 N CA -0.192 52.747 53.050 -0.185 0.000 0.883 332 N CB 0.514 38.916 38.487 -0.142 0.000 1.107 332 N HN 0.758 nan 8.380 nan 0.000 0.519 333 E N 1.453 121.608 120.200 -0.075 0.000 2.413 333 E HA 0.019 4.369 4.350 0.000 0.000 0.263 333 E C -0.003 176.557 176.600 -0.066 0.000 1.015 333 E CA 0.056 56.440 56.400 -0.027 0.000 0.916 333 E CB 0.757 30.483 29.700 0.043 0.000 0.947 333 E HN -0.024 nan 8.360 nan 0.000 0.440 334 S N 2.932 118.597 115.700 -0.058 0.000 2.558 334 S HA -0.062 4.408 4.470 0.000 0.000 0.291 334 S C 0.681 175.245 174.600 -0.060 0.000 1.306 334 S CA -0.186 57.969 58.200 -0.075 0.000 1.056 334 S CB 0.282 63.455 63.200 -0.046 0.000 0.836 334 S HN 0.563 nan 8.310 nan 0.000 0.504 335 N N 2.515 121.166 118.700 -0.082 0.000 2.336 335 N HA 0.102 4.842 4.740 0.000 0.000 0.189 335 N C -0.362 175.141 175.510 -0.010 0.000 1.113 335 N CA 0.317 53.344 53.050 -0.038 0.000 0.858 335 N CB 0.226 38.688 38.487 -0.042 0.000 0.970 335 N HN 0.651 nan 8.380 nan 0.000 0.471 336 Q N 0.048 119.838 119.800 -0.016 0.000 2.331 336 Q HA 0.587 4.927 4.340 0.000 0.000 0.257 336 Q C 0.246 176.244 176.000 -0.003 0.000 0.957 336 Q CA -0.535 55.265 55.803 -0.004 0.000 0.923 336 Q CB 1.576 30.311 28.738 -0.006 0.000 1.212 336 Q HN 0.202 nan 8.270 nan 0.000 0.443 337 G N 0.000 108.801 108.800 0.002 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 0.003 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925