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 3i3r_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEGCGDLTIF VAVALNKVIG HKNQIPWPHI THDFRFLRNG TTYIPPEVLS DATA SEQUENCE KNPDIQNVVI FGRKTYEXXX XXXXPLKNRI NVILSRTVKE VPGCLVYEDL DATA SEQUENCE STAIRDLRAN VPHNKIFILG GSFLYKEVLD NGLCDKIYLT RLNKEYPGDT DATA SEQUENCE YFPDIPDTFE ITAISPTFST DFVSYDFVIY ERKXXXXXXX XPPFDQLLMT DATA SEQUENCE GTDISXXKPK YVACPGVRIR NHEEFQYLDI LADVLSHGVL KPNRTGTDAY DATA SEQUENCE SKFGYQMRFD LSRSFPLLTT KKVALRSIIE ELLWFIKGST NGNDLLAKNV DATA SEQUENCE RIWELNGRRD FLDKNGFTDR EEHDLGPIYG FQWRHFGAEY LDMHADYTGK DATA SEQUENCE GIDQLAEIIN RIKTNPNDRR LIVCSWNVSD LKKMALPPCH CFFQFYVSDN DATA SEQUENCE KLSCMMHQRS CDLGLGVPFN IASYSILTAM VAQVCGLGLG EFVHNLADAH DATA SEQUENCE IYVDHVDAVT TQIARIPHPF PRLRLNPDIR NIEDFTIDDI VVEDYVSHPP DATA SEQUENCE IPMAMS 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.903 175.900 0.004 0.000 1.272 5 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 5 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 6 E N 0.934 121.195 120.200 0.102 0.000 2.480 6 E HA 0.404 4.755 4.350 0.003 0.000 0.258 6 E C 1.409 178.044 176.600 0.060 0.000 0.984 6 E CA 0.727 57.168 56.400 0.067 0.000 0.930 6 E CB -0.387 29.333 29.700 0.034 0.000 0.936 6 E HN 1.143 nan 8.360 nan 0.000 0.466 7 G N 0.901 109.735 108.800 0.057 0.000 2.147 7 G HA2 -0.256 3.705 3.960 0.003 0.000 0.244 7 G HA3 -0.256 3.705 3.960 0.003 0.000 0.244 7 G C 0.744 175.677 174.900 0.055 0.000 1.005 7 G CA 0.450 45.577 45.100 0.045 0.000 0.713 7 G HN 1.257 nan 8.290 nan 0.000 0.515 8 C N 0.886 120.234 119.300 0.081 0.000 2.863 8 C HA 0.645 5.107 4.460 0.003 0.000 0.284 8 C C 1.852 176.876 174.990 0.056 0.000 1.426 8 C CA -0.363 58.707 59.018 0.088 0.000 1.782 8 C CB -0.636 27.213 27.740 0.182 0.000 2.554 8 C HN 0.901 nan 8.230 nan 0.000 0.566 9 G N -0.352 108.472 108.800 0.041 0.000 2.535 9 G HA2 0.372 4.333 3.960 0.003 0.000 0.282 9 G HA3 0.372 4.333 3.960 0.003 0.000 0.282 9 G C -0.016 174.899 174.900 0.025 0.000 1.350 9 G CA 0.125 45.241 45.100 0.026 0.000 1.039 9 G HN 0.371 nan 8.290 nan 0.000 0.509 10 D N -1.143 119.274 120.400 0.029 0.000 2.755 10 D HA -0.159 4.482 4.640 0.003 0.000 0.227 10 D C 0.279 176.590 176.300 0.018 0.000 1.211 10 D CA 0.535 54.554 54.000 0.033 0.000 0.663 10 D CB -0.935 39.879 40.800 0.024 0.000 0.983 10 D HN 0.256 nan 8.370 nan 0.000 0.407 11 L N 0.484 121.730 121.223 0.038 0.000 2.350 11 L HA 0.363 4.705 4.340 0.003 0.000 0.275 11 L C 1.057 177.986 176.870 0.098 0.000 1.099 11 L CA -0.341 54.519 54.840 0.033 0.000 0.808 11 L CB 1.565 43.656 42.059 0.053 0.000 1.149 11 L HN -0.076 nan 8.230 nan 0.000 0.442 12 T N 3.516 118.133 114.554 0.106 0.000 2.786 12 T HA 0.533 4.884 4.350 0.003 0.000 0.283 12 T C -0.016 174.957 174.700 0.456 0.000 0.992 12 T CA -0.347 61.917 62.100 0.275 0.000 0.954 12 T CB 1.028 70.076 68.868 0.299 0.000 0.934 12 T HN 0.259 nan 8.240 nan 0.000 0.440 13 I N 3.038 123.845 120.570 0.396 0.000 2.472 13 I HA 0.443 4.614 4.170 0.003 0.000 0.290 13 I C -0.643 175.722 176.117 0.414 0.000 1.016 13 I CA -0.523 61.038 61.300 0.436 0.000 1.348 13 I CB 0.863 39.053 38.000 0.317 0.000 1.417 13 I HN 0.487 nan 8.210 nan 0.000 0.521 14 F N 4.988 125.150 119.950 0.353 0.000 2.520 14 F HA 0.708 5.236 4.527 0.003 0.000 0.322 14 F C -0.192 175.724 175.800 0.193 0.000 1.103 14 F CA -0.588 57.577 58.000 0.275 0.000 0.926 14 F CB 1.963 41.079 39.000 0.193 0.000 1.154 14 F HN 0.059 nan 8.300 nan 0.000 0.453 15 V N 2.114 122.138 119.914 0.183 0.000 3.167 15 V HA 0.862 4.984 4.120 0.003 0.000 0.293 15 V C -1.802 174.286 176.094 -0.009 0.000 1.379 15 V CA -0.648 61.644 62.300 -0.012 0.000 1.019 15 V CB 2.144 33.572 31.823 -0.658 0.000 1.115 15 V HN 0.936 nan 8.190 nan 0.000 0.442 16 A N 4.342 127.208 122.820 0.075 0.000 2.330 16 A HA 0.907 5.229 4.320 0.003 0.000 0.313 16 A C -1.386 176.284 177.584 0.142 0.000 1.124 16 A CA -0.493 51.609 52.037 0.108 0.000 0.774 16 A CB 1.688 20.863 19.000 0.291 0.000 1.198 16 A HN 1.210 nan 8.150 nan 0.000 0.465 17 V N 1.809 121.681 119.914 -0.071 0.000 2.686 17 V HA 0.671 4.793 4.120 0.003 0.000 0.306 17 V C 0.594 176.606 176.094 -0.135 0.000 1.065 17 V CA -0.413 61.873 62.300 -0.023 0.000 0.894 17 V CB 1.465 33.241 31.823 -0.078 0.000 1.004 17 V HN 1.299 nan 8.190 nan 0.000 0.424 18 A N 2.877 125.687 122.820 -0.016 0.000 2.296 18 A HA 0.580 4.901 4.320 0.003 0.000 0.264 18 A C 0.995 178.597 177.584 0.030 0.000 1.097 18 A CA -0.207 51.828 52.037 -0.003 0.000 0.811 18 A CB 0.259 19.417 19.000 0.263 0.000 1.072 18 A HN 0.952 nan 8.150 nan 0.000 0.495 19 L N 0.435 121.670 121.223 0.020 0.000 2.131 19 L HA -0.142 4.200 4.340 0.003 0.000 0.210 19 L C 1.693 178.584 176.870 0.035 0.000 1.092 19 L CA 2.409 57.249 54.840 0.000 0.000 0.759 19 L CB -0.636 41.399 42.059 -0.040 0.000 0.903 19 L HN 0.854 nan 8.230 nan 0.000 0.435 20 N N -0.860 117.882 118.700 0.070 0.000 2.314 20 N HA -0.065 4.676 4.740 0.003 0.000 0.200 20 N C 0.315 175.942 175.510 0.195 0.000 1.135 20 N CA 0.304 53.425 53.050 0.119 0.000 0.835 20 N CB -0.149 38.412 38.487 0.122 0.000 0.989 20 N HN 0.387 nan 8.380 nan 0.000 0.478 21 K N -1.769 118.726 120.400 0.159 0.000 3.470 21 K HA -0.106 4.216 4.320 0.003 0.000 0.305 21 K C -0.885 175.800 176.600 0.142 0.000 1.363 21 K CA 0.500 56.914 56.287 0.211 0.000 0.927 21 K CB -2.012 30.663 32.500 0.292 0.000 1.355 21 K HN 0.063 nan 8.250 nan 0.000 0.466 22 V N 2.613 122.508 119.914 -0.031 0.000 2.508 22 V HA 0.087 4.209 4.120 0.003 0.000 0.281 22 V C 1.652 177.810 176.094 0.107 0.000 1.041 22 V CA 0.560 62.723 62.300 -0.228 0.000 1.016 22 V CB 0.805 32.493 31.823 -0.226 0.000 0.984 22 V HN 0.353 nan 8.190 nan 0.000 0.478 23 I N 1.898 122.511 120.570 0.072 0.000 4.139 23 I HA 0.614 4.785 4.170 0.003 0.000 0.335 23 I C 0.708 176.806 176.117 -0.032 0.000 1.327 23 I CA 0.184 61.574 61.300 0.151 0.000 1.112 23 I CB 0.655 38.798 38.000 0.240 0.000 1.058 23 I HN 0.600 nan 8.210 nan 0.000 0.396 24 G N 0.385 109.150 108.800 -0.058 0.000 2.704 24 G HA2 0.544 4.506 3.960 0.003 0.000 0.293 24 G HA3 0.544 4.506 3.960 0.003 0.000 0.293 24 G C -2.228 172.681 174.900 0.014 0.000 1.421 24 G CA -0.420 44.643 45.100 -0.062 0.000 0.870 24 G HN 0.322 nan 8.290 nan 0.000 0.492 25 H N -0.327 118.675 119.070 -0.114 0.000 3.277 25 H HA 0.537 5.095 4.556 0.003 0.000 0.329 25 H C 0.309 175.608 175.328 -0.049 0.000 1.034 25 H CA 0.549 56.557 56.048 -0.067 0.000 1.530 25 H CB 0.746 30.464 29.762 -0.073 0.000 1.837 25 H HN 1.435 nan 8.280 nan 0.000 0.493 26 K N 3.082 123.350 120.400 -0.220 0.000 3.150 26 K HA -0.322 4.000 4.320 0.003 0.000 0.267 26 K C 0.726 177.250 176.600 -0.127 0.000 1.028 26 K CA 1.405 57.560 56.287 -0.220 0.000 0.753 26 K CB -3.138 29.136 32.500 -0.377 0.000 1.288 26 K HN 1.126 nan 8.250 nan 0.000 0.473 27 N N -1.583 117.078 118.700 -0.065 0.000 2.713 27 N HA -0.220 4.521 4.740 0.003 0.000 0.251 27 N C 0.117 175.587 175.510 -0.067 0.000 1.117 27 N CA 1.816 54.837 53.050 -0.047 0.000 0.770 27 N CB -0.451 38.012 38.487 -0.040 0.000 1.137 27 N HN 0.974 nan 8.380 nan 0.000 0.566 28 Q N -0.137 119.610 119.800 -0.089 0.000 2.351 28 Q HA 0.529 4.870 4.340 0.003 0.000 0.273 28 Q C -0.061 175.845 176.000 -0.157 0.000 1.077 28 Q CA -0.958 54.788 55.803 -0.095 0.000 0.843 28 Q CB 1.878 30.563 28.738 -0.089 0.000 1.367 28 Q HN 0.184 nan 8.270 nan 0.000 0.449 29 I N 3.206 123.645 120.570 -0.218 0.000 2.668 29 I HA -0.062 4.109 4.170 0.003 0.000 0.285 29 I C -1.514 174.255 176.117 -0.579 0.000 1.168 29 I CA -1.084 59.900 61.300 -0.528 0.000 1.424 29 I CB 0.486 38.166 38.000 -0.533 0.000 1.377 29 I HN 0.467 nan 8.210 nan 0.000 0.560 30 P HA -0.085 nan 4.420 nan 0.000 0.221 30 P C -0.692 176.388 177.300 -0.367 0.000 1.150 30 P CA 0.890 63.761 63.100 -0.380 0.000 0.800 30 P CB 0.072 31.635 31.700 -0.228 0.000 0.787 31 W N -1.242 119.777 121.300 -0.468 0.000 2.509 31 W HA 0.656 5.318 4.660 0.003 0.000 0.351 31 W C -2.741 173.594 176.519 -0.307 0.000 1.107 31 W CA -3.314 53.612 57.345 -0.698 0.000 1.264 31 W CB -1.337 27.521 29.460 -1.003 0.000 1.312 31 W HN -0.336 nan 8.180 nan 0.000 0.608 32 P HA -0.048 nan 4.420 nan 0.000 0.266 32 P C -0.275 177.104 177.300 0.132 0.000 1.195 32 P CA 0.374 63.312 63.100 -0.270 0.000 0.768 32 P CB 0.246 31.365 31.700 -0.968 0.000 0.838 33 H N 1.639 120.755 119.070 0.077 0.000 2.897 33 H HA 0.117 4.675 4.556 0.003 0.000 0.347 33 H C 0.246 175.734 175.328 0.267 0.000 1.068 33 H CA -0.170 56.007 56.048 0.215 0.000 1.426 33 H CB 0.377 30.320 29.762 0.302 0.000 1.410 33 H HN 0.287 nan 8.280 nan 0.000 0.597 34 I N 3.180 123.818 120.570 0.114 0.000 2.371 34 I HA 0.021 4.192 4.170 0.003 0.000 0.282 34 I C 1.038 177.045 176.117 -0.184 0.000 1.031 34 I CA -0.278 60.993 61.300 -0.048 0.000 1.180 34 I CB 1.526 39.324 38.000 -0.337 0.000 1.336 34 I HN 0.675 nan 8.210 nan 0.000 0.467 35 T N 2.088 116.700 114.554 0.096 0.000 2.821 35 T HA -0.198 4.154 4.350 0.003 0.000 0.267 35 T C 1.804 176.622 174.700 0.196 0.000 1.046 35 T CA 1.503 63.743 62.100 0.233 0.000 1.139 35 T CB -0.349 68.679 68.868 0.267 0.000 0.871 35 T HN 0.598 nan 8.240 nan 0.000 0.454 36 H N 0.553 119.647 119.070 0.040 0.000 2.353 36 H HA -0.175 4.382 4.556 0.003 0.000 0.298 36 H C 2.304 177.709 175.328 0.129 0.000 1.103 36 H CA 1.509 57.606 56.048 0.083 0.000 1.293 36 H CB -0.006 29.823 29.762 0.113 0.000 1.372 36 H HN 0.264 nan 8.280 nan 0.000 0.501 37 D N -0.320 120.081 120.400 0.002 0.000 2.144 37 D HA -0.151 4.491 4.640 0.003 0.000 0.199 37 D C 1.860 178.176 176.300 0.026 0.000 0.984 37 D CA 1.080 55.062 54.000 -0.031 0.000 0.834 37 D CB -0.233 40.406 40.800 -0.269 0.000 0.955 37 D HN 0.282 nan 8.370 nan 0.000 0.465 38 F N 0.614 120.647 119.950 0.138 0.000 2.186 38 F HA 0.102 4.631 4.527 0.003 0.000 0.299 38 F C 2.550 178.383 175.800 0.055 0.000 1.090 38 F CA 0.747 58.794 58.000 0.079 0.000 1.307 38 F CB -0.597 38.431 39.000 0.047 0.000 1.019 38 F HN -0.102 nan 8.300 nan 0.000 0.489 39 R N -0.824 119.833 120.500 0.263 0.000 2.096 39 R HA -0.167 4.174 4.340 0.003 0.000 0.235 39 R C 2.213 178.559 176.300 0.076 0.000 1.127 39 R CA 1.569 57.763 56.100 0.157 0.000 0.968 39 R CB -0.810 29.602 30.300 0.186 0.000 0.861 39 R HN 0.274 nan 8.270 nan 0.000 0.440 40 F N 1.383 121.283 119.950 -0.084 0.000 2.075 40 F HA -0.226 4.302 4.527 0.003 0.000 0.297 40 F C 2.034 177.706 175.800 -0.213 0.000 1.113 40 F CA 1.283 59.126 58.000 -0.260 0.000 1.218 40 F CB -0.369 38.257 39.000 -0.622 0.000 0.984 40 F HN -0.065 nan 8.300 nan 0.000 0.472 41 L N 1.223 122.445 121.223 -0.003 0.000 2.012 41 L HA -0.184 4.157 4.340 0.003 0.000 0.210 41 L C 2.573 179.129 176.870 -0.523 0.000 1.073 41 L CA 1.974 56.635 54.840 -0.298 0.000 0.748 41 L CB -1.210 40.847 42.059 -0.003 0.000 0.891 41 L HN 0.254 nan 8.230 nan 0.000 0.431 42 R N -0.557 119.792 120.500 -0.251 0.000 2.094 42 R HA -0.210 4.131 4.340 0.003 0.000 0.239 42 R C 2.045 178.164 176.300 -0.303 0.000 1.137 42 R CA 1.986 57.948 56.100 -0.229 0.000 0.943 42 R CB -0.284 29.964 30.300 -0.087 0.000 0.850 42 R HN 0.482 nan 8.270 nan 0.000 0.433 43 N N -0.359 118.166 118.700 -0.292 0.000 2.166 43 N HA -0.110 4.632 4.740 0.003 0.000 0.186 43 N C 1.651 176.933 175.510 -0.379 0.000 1.019 43 N CA 1.496 54.382 53.050 -0.274 0.000 0.856 43 N CB -0.604 37.736 38.487 -0.245 0.000 0.993 43 N HN 0.444 nan 8.380 nan 0.000 0.426 44 G N 0.051 108.466 108.800 -0.641 0.000 2.403 44 G HA2 -0.184 3.777 3.960 0.003 0.000 0.216 44 G HA3 -0.184 3.777 3.960 0.003 0.000 0.216 44 G C 1.560 175.947 174.900 -0.854 0.000 1.154 44 G CA 1.504 46.181 45.100 -0.704 0.000 0.784 44 G HN 0.500 nan 8.290 nan 0.000 0.538 45 T N -1.574 112.338 114.554 -1.070 0.000 3.067 45 T HA 0.074 4.425 4.350 0.003 0.000 0.257 45 T C 1.312 175.730 174.700 -0.470 0.000 1.105 45 T CA 1.196 62.588 62.100 -1.180 0.000 1.104 45 T CB -0.058 68.193 68.868 -1.029 0.000 0.925 45 T HN 0.298 nan 8.240 nan 0.000 0.498 46 T N 0.052 114.434 114.554 -0.287 0.000 3.253 46 T HA 0.536 4.887 4.350 0.003 0.000 0.391 46 T C -1.142 173.561 174.700 0.005 0.000 1.527 46 T CA -0.897 61.144 62.100 -0.098 0.000 1.268 46 T CB -0.362 68.453 68.868 -0.087 0.000 1.126 46 T HN 0.404 nan 8.240 nan 0.000 0.620 47 Y N 4.006 124.266 120.300 -0.068 0.000 2.396 47 Y HA 0.643 5.195 4.550 0.003 0.000 0.332 47 Y C -1.950 173.975 175.900 0.043 0.000 1.034 47 Y CA -1.871 56.215 58.100 -0.023 0.000 1.057 47 Y CB 1.227 39.663 38.460 -0.040 0.000 1.220 47 Y HN 0.469 nan 8.280 nan 0.000 0.440 48 I N 7.917 128.040 120.570 -0.746 0.000 2.406 48 I HA 0.385 4.556 4.170 0.003 0.000 0.290 48 I C -2.483 173.105 176.117 -0.881 0.000 0.999 48 I CA -2.652 58.291 61.300 -0.595 0.000 1.124 48 I CB 1.513 39.364 38.000 -0.248 0.000 1.289 48 I HN 0.540 nan 8.210 nan 0.000 0.441 49 P HA 0.122 nan 4.420 nan 0.000 0.268 49 P C -1.820 175.388 177.300 -0.153 0.000 1.204 49 P CA -0.925 62.001 63.100 -0.289 0.000 0.768 49 P CB 0.065 31.734 31.700 -0.051 0.000 0.842 50 P HA -0.206 nan 4.420 nan 0.000 0.219 50 P C 0.895 178.185 177.300 -0.017 0.000 1.146 50 P CA 1.553 64.636 63.100 -0.028 0.000 0.808 50 P CB 0.116 31.827 31.700 0.018 0.000 0.779 51 E N 0.778 120.975 120.200 -0.005 0.000 2.033 51 E HA -0.187 4.165 4.350 0.003 0.000 0.199 51 E C 2.543 179.134 176.600 -0.014 0.000 1.011 51 E CA 1.708 58.108 56.400 -0.001 0.000 0.815 51 E CB -1.520 28.187 29.700 0.011 0.000 0.755 51 E HN 0.191 nan 8.360 nan 0.000 0.451 52 V N 1.428 121.326 119.914 -0.028 0.000 2.427 52 V HA -0.137 3.985 4.120 0.003 0.000 0.248 52 V C 2.352 178.423 176.094 -0.039 0.000 1.051 52 V CA 1.924 64.204 62.300 -0.032 0.000 1.048 52 V CB -0.613 31.186 31.823 -0.040 0.000 0.666 52 V HN 0.115 nan 8.190 nan 0.000 0.456 53 L N 1.067 122.257 121.223 -0.054 0.000 2.046 53 L HA -0.146 4.196 4.340 0.003 0.000 0.208 53 L C 2.981 179.834 176.870 -0.029 0.000 1.077 53 L CA 2.660 57.470 54.840 -0.050 0.000 0.747 53 L CB -0.403 41.616 42.059 -0.067 0.000 0.896 53 L HN 0.617 nan 8.230 nan 0.000 0.432 54 S N -0.979 114.709 115.700 -0.021 0.000 2.387 54 S HA -0.113 4.358 4.470 0.003 0.000 0.226 54 S C 2.116 176.710 174.600 -0.011 0.000 1.026 54 S CA 1.075 59.268 58.200 -0.012 0.000 0.972 54 S CB -0.674 62.522 63.200 -0.006 0.000 0.814 54 S HN 0.437 nan 8.310 nan 0.000 0.477 55 K N 0.670 121.062 120.400 -0.012 0.000 2.418 55 K HA 0.348 4.669 4.320 0.003 0.000 0.195 55 K C 0.869 177.462 176.600 -0.013 0.000 1.035 55 K CA 0.981 57.261 56.287 -0.011 0.000 1.003 55 K CB -1.568 30.926 32.500 -0.010 0.000 0.793 55 K HN 0.970 nan 8.250 nan 0.000 0.494 56 N N 1.030 119.721 118.700 -0.016 0.000 2.732 56 N HA 0.408 5.150 4.740 0.003 0.000 0.247 56 N C -2.417 173.084 175.510 -0.015 0.000 1.305 56 N CA -0.734 52.307 53.050 -0.015 0.000 0.762 56 N CB 1.402 39.879 38.487 -0.017 0.000 1.361 56 N HN -0.050 nan 8.380 nan 0.000 0.545 57 P HA -0.055 nan 4.420 nan 0.000 0.216 57 P C 0.165 177.458 177.300 -0.011 0.000 1.150 57 P CA 1.228 64.321 63.100 -0.012 0.000 0.837 57 P CB 0.371 32.067 31.700 -0.008 0.000 0.786 58 D N -1.267 119.130 120.400 -0.006 0.000 2.340 58 D HA 0.091 4.732 4.640 0.003 0.000 0.217 58 D C 0.810 177.112 176.300 0.003 0.000 1.081 58 D CA -0.144 53.855 54.000 -0.002 0.000 0.842 58 D CB 0.378 41.179 40.800 0.002 0.000 0.934 58 D HN 0.237 nan 8.370 nan 0.000 0.511 59 I N 1.485 122.054 120.570 -0.001 0.000 2.634 59 I HA -0.045 4.127 4.170 0.003 0.000 0.284 59 I C -0.117 176.010 176.117 0.016 0.000 1.124 59 I CA 0.319 61.625 61.300 0.010 0.000 1.417 59 I CB 0.521 38.521 38.000 0.001 0.000 1.396 59 I HN -0.183 nan 8.210 nan 0.000 0.571 60 Q N 5.271 125.097 119.800 0.043 0.000 2.458 60 Q HA 0.422 4.764 4.340 0.003 0.000 0.282 60 Q C -1.104 174.948 176.000 0.086 0.000 1.106 60 Q CA -1.056 54.777 55.803 0.049 0.000 0.814 60 Q CB 1.753 30.517 28.738 0.044 0.000 1.425 60 Q HN 0.590 nan 8.270 nan 0.000 0.437 61 N N -0.056 118.700 118.700 0.094 0.000 2.483 61 N HA 0.325 5.066 4.740 0.003 0.000 0.269 61 N C -0.909 174.653 175.510 0.086 0.000 1.209 61 N CA -0.170 52.964 53.050 0.140 0.000 0.969 61 N CB 1.120 39.789 38.487 0.304 0.000 1.173 61 N HN 0.180 nan 8.380 nan 0.000 0.475 62 V N 1.146 121.072 119.914 0.020 0.000 2.532 62 V HA 0.393 4.515 4.120 0.003 0.000 0.295 62 V C -0.098 176.004 176.094 0.012 0.000 1.041 62 V CA -0.614 61.656 62.300 -0.051 0.000 0.926 62 V CB 1.919 33.597 31.823 -0.243 0.000 0.992 62 V HN 0.278 nan 8.190 nan 0.000 0.457 63 V N 6.207 126.075 119.914 -0.076 0.000 2.525 63 V HA 0.510 4.632 4.120 0.003 0.000 0.299 63 V C -0.418 175.363 176.094 -0.522 0.000 1.034 63 V CA -0.348 61.823 62.300 -0.215 0.000 0.863 63 V CB 1.804 33.497 31.823 -0.218 0.000 0.999 63 V HN 0.645 nan 8.190 nan 0.000 0.423 64 I N 5.948 126.213 120.570 -0.509 0.000 2.441 64 I HA 0.657 4.829 4.170 0.003 0.000 0.295 64 I C -0.794 174.964 176.117 -0.599 0.000 0.994 64 I CA -0.369 60.654 61.300 -0.462 0.000 1.144 64 I CB 1.529 39.437 38.000 -0.154 0.000 1.314 64 I HN 0.522 nan 8.210 nan 0.000 0.445 65 F N 2.153 122.131 119.950 0.047 0.000 2.643 65 F HA 0.744 5.272 4.527 0.003 0.000 0.314 65 F C 0.560 176.374 175.800 0.023 0.000 1.096 65 F CA -1.201 56.810 58.000 0.019 0.000 0.953 65 F CB 0.931 39.941 39.000 0.016 0.000 1.345 65 F HN 0.413 nan 8.300 nan 0.000 0.468 66 G N -0.552 108.388 108.800 0.233 0.000 2.562 66 G HA2 0.463 4.424 3.960 0.003 0.000 0.275 66 G HA3 0.463 4.424 3.960 0.003 0.000 0.275 66 G C 0.793 175.763 174.900 0.118 0.000 1.196 66 G CA -0.222 44.967 45.100 0.148 0.000 0.908 66 G HN 1.044 nan 8.290 nan 0.000 0.524 67 R N -0.322 120.220 120.500 0.070 0.000 2.091 67 R HA -0.069 4.272 4.340 0.003 0.000 0.238 67 R C 2.805 179.103 176.300 -0.004 0.000 1.136 67 R CA 2.752 58.868 56.100 0.025 0.000 0.959 67 R CB -1.696 28.613 30.300 0.015 0.000 0.856 67 R HN 0.938 nan 8.270 nan 0.000 0.437 68 K N 0.195 120.606 120.400 0.017 0.000 2.020 68 K HA -0.091 4.231 4.320 0.003 0.000 0.212 68 K C 1.683 178.268 176.600 -0.025 0.000 1.050 68 K CA 1.625 57.918 56.287 0.009 0.000 0.929 68 K CB -1.657 30.872 32.500 0.049 0.000 0.714 68 K HN 0.587 nan 8.250 nan 0.000 0.443 69 T N 0.461 115.000 114.554 -0.026 0.000 2.736 69 T HA 0.350 4.701 4.350 0.003 0.000 0.275 69 T C 0.024 174.614 174.700 -0.184 0.000 0.962 69 T CA 0.777 62.833 62.100 -0.074 0.000 1.214 69 T CB -1.160 67.690 68.868 -0.029 0.000 0.904 69 T HN 0.491 nan 8.240 nan 0.000 0.529 70 Y N 0.101 120.318 120.300 -0.138 0.000 2.478 70 Y HA 0.707 5.258 4.550 0.003 0.000 0.329 70 Y C 0.288 176.100 175.900 -0.147 0.000 0.967 70 Y CA -1.715 56.298 58.100 -0.146 0.000 1.255 70 Y CB -0.548 37.855 38.460 -0.096 0.000 1.103 70 Y HN 0.982 nan 8.280 nan 0.000 0.497 80 L N 0.546 121.801 121.223 0.054 0.000 2.698 80 L HA 0.510 4.851 4.340 0.003 0.000 0.272 80 L C 1.099 177.984 176.870 0.026 0.000 1.154 80 L CA 0.458 55.325 54.840 0.045 0.000 0.964 80 L CB -2.107 40.022 42.059 0.116 0.000 1.272 80 L HN 0.975 nan 8.230 nan 0.000 0.483 81 K N 2.498 122.898 120.400 0.000 0.000 2.380 81 K HA 0.358 4.679 4.320 0.003 0.000 0.267 81 K C 1.164 177.761 176.600 -0.006 0.000 0.990 81 K CA 0.189 56.474 56.287 -0.002 0.000 0.946 81 K CB -0.235 32.259 32.500 -0.009 0.000 0.937 81 K HN 1.341 nan 8.250 nan 0.000 0.491 82 N N -0.625 118.075 118.700 -0.000 0.000 2.828 82 N HA -0.161 4.581 4.740 0.003 0.000 0.248 82 N C -0.648 174.864 175.510 0.003 0.000 1.044 82 N CA 1.485 54.534 53.050 -0.002 0.000 0.851 82 N CB -0.721 37.758 38.487 -0.013 0.000 1.136 82 N HN 0.737 nan 8.380 nan 0.000 0.572 83 R N -0.093 120.415 120.500 0.013 0.000 2.725 83 R HA 0.544 4.886 4.340 0.003 0.000 0.277 83 R C -0.107 176.216 176.300 0.038 0.000 0.987 83 R CA -0.689 55.425 56.100 0.023 0.000 0.901 83 R CB 1.562 31.868 30.300 0.009 0.000 1.207 83 R HN 0.005 nan 8.270 nan 0.000 0.463 84 I N 2.551 123.146 120.570 0.043 0.000 2.483 84 I HA 0.006 4.178 4.170 0.003 0.000 0.291 84 I C -0.019 176.126 176.117 0.046 0.000 1.112 84 I CA 0.344 61.674 61.300 0.050 0.000 1.350 84 I CB 0.055 38.090 38.000 0.059 0.000 1.419 84 I HN 0.322 nan 8.210 nan 0.000 0.523 85 N N 6.411 125.159 118.700 0.079 0.000 2.411 85 N HA 0.248 4.989 4.740 0.003 0.000 0.259 85 N C -0.749 174.840 175.510 0.133 0.000 1.103 85 N CA -0.264 52.865 53.050 0.132 0.000 0.954 85 N CB 1.900 40.525 38.487 0.229 0.000 1.085 85 N HN 0.246 nan 8.380 nan 0.000 0.485 86 V N 3.742 123.701 119.914 0.075 0.000 2.581 86 V HA 0.497 4.619 4.120 0.003 0.000 0.303 86 V C 0.049 176.257 176.094 0.190 0.000 1.041 86 V CA -0.744 61.634 62.300 0.131 0.000 0.907 86 V CB 1.968 33.855 31.823 0.106 0.000 0.994 86 V HN 0.541 nan 8.190 nan 0.000 0.442 87 I N 4.881 125.589 120.570 0.230 0.000 2.500 87 I HA 0.461 4.633 4.170 0.003 0.000 0.286 87 I C -1.026 175.208 176.117 0.195 0.000 1.063 87 I CA -0.342 61.110 61.300 0.254 0.000 1.062 87 I CB 1.216 39.344 38.000 0.212 0.000 1.223 87 I HN 0.489 nan 8.210 nan 0.000 0.435 88 L N 6.760 128.094 121.223 0.185 0.000 2.276 88 L HA 0.608 4.949 4.340 0.003 0.000 0.286 88 L C 0.041 176.974 176.870 0.106 0.000 1.061 88 L CA -0.107 54.825 54.840 0.153 0.000 0.807 88 L CB 1.355 43.492 42.059 0.129 0.000 1.177 88 L HN 0.583 nan 8.230 nan 0.000 0.429 89 S N 2.063 117.814 115.700 0.085 0.000 2.552 89 S HA 0.445 4.916 4.470 0.003 0.000 0.272 89 S C -0.132 174.489 174.600 0.035 0.000 1.150 89 S CA -0.722 57.506 58.200 0.047 0.000 0.849 89 S CB 1.610 64.830 63.200 0.034 0.000 1.113 89 S HN 0.698 nan 8.310 nan 0.000 0.458 90 R N 0.865 121.375 120.500 0.016 0.000 2.432 90 R HA 0.185 4.526 4.340 0.003 0.000 0.260 90 R C 0.667 176.967 176.300 -0.000 0.000 0.935 90 R CA 0.728 56.833 56.100 0.008 0.000 1.080 90 R CB 0.573 30.873 30.300 -0.000 0.000 1.155 90 R HN 0.691 nan 8.270 nan 0.000 0.531 91 T N -3.462 111.092 114.554 -0.001 0.000 3.337 91 T HA 0.256 4.607 4.350 0.003 0.000 0.299 91 T C -0.384 174.312 174.700 -0.007 0.000 0.998 91 T CA -0.400 61.696 62.100 -0.006 0.000 0.948 91 T CB 0.847 69.710 68.868 -0.010 0.000 1.170 91 T HN -0.071 nan 8.240 nan 0.000 0.508 92 V N 0.001 119.912 119.914 -0.005 0.000 2.739 92 V HA 0.694 4.816 4.120 0.003 0.000 0.293 92 V C 0.207 176.291 176.094 -0.016 0.000 1.199 92 V CA 0.234 62.528 62.300 -0.010 0.000 0.931 92 V CB 1.398 33.215 31.823 -0.009 0.000 1.052 92 V HN 0.333 nan 8.190 nan 0.000 0.441 93 K N 3.295 123.681 120.400 -0.022 0.000 2.379 93 K HA 0.759 5.080 4.320 0.003 0.000 0.194 93 K C 0.493 177.064 176.600 -0.049 0.000 1.031 93 K CA 1.558 57.824 56.287 -0.035 0.000 1.037 93 K CB 0.082 32.564 32.500 -0.030 0.000 0.824 93 K HN 1.579 nan 8.250 nan 0.000 0.516 94 E N -0.942 119.235 120.200 -0.038 0.000 2.372 94 E HA 0.654 5.005 4.350 0.003 0.000 0.279 94 E C -1.404 175.180 176.600 -0.027 0.000 0.946 94 E CA -0.327 56.048 56.400 -0.040 0.000 0.769 94 E CB 1.950 31.629 29.700 -0.036 0.000 1.230 94 E HN 0.348 nan 8.360 nan 0.000 0.442 95 V N 2.019 121.918 119.914 -0.024 0.000 2.888 95 V HA 0.592 4.713 4.120 0.003 0.000 0.309 95 V C -2.457 173.631 176.094 -0.011 0.000 1.114 95 V CA -1.858 60.433 62.300 -0.014 0.000 0.940 95 V CB 2.372 34.193 31.823 -0.003 0.000 1.021 95 V HN 0.761 nan 8.190 nan 0.000 0.426 96 P HA 0.162 nan 4.420 nan 0.000 0.243 96 P C 0.772 178.070 177.300 -0.003 0.000 1.134 96 P CA 1.438 64.532 63.100 -0.010 0.000 1.109 96 P CB -0.316 31.375 31.700 -0.015 0.000 1.140 97 G N 1.374 110.174 108.800 0.000 0.000 2.171 97 G HA2 -0.208 3.753 3.960 0.003 0.000 0.238 97 G HA3 -0.208 3.753 3.960 0.003 0.000 0.238 97 G C 0.057 174.971 174.900 0.023 0.000 1.039 97 G CA -0.380 44.725 45.100 0.009 0.000 0.759 97 G HN 0.603 nan 8.290 nan 0.000 0.501 98 C N -0.574 118.738 119.300 0.021 0.000 2.971 98 C HA 0.796 5.257 4.460 0.003 0.000 0.310 98 C C 0.661 175.656 174.990 0.008 0.000 1.285 98 C CA -1.108 57.935 59.018 0.041 0.000 1.593 98 C CB 1.605 29.386 27.740 0.068 0.000 2.076 98 C HN 0.490 nan 8.230 nan 0.000 0.472 99 L N 1.813 123.047 121.223 0.019 0.000 2.334 99 L HA 0.714 5.056 4.340 0.003 0.000 0.277 99 L C -0.530 176.275 176.870 -0.108 0.000 1.075 99 L CA -0.247 54.552 54.840 -0.068 0.000 0.804 99 L CB 0.830 42.903 42.059 0.024 0.000 1.174 99 L HN 0.368 nan 8.230 nan 0.000 0.438 100 V N 2.322 122.048 119.914 -0.314 0.000 2.735 100 V HA 0.539 4.661 4.120 0.003 0.000 0.310 100 V C -1.123 174.689 176.094 -0.471 0.000 1.061 100 V CA -0.757 61.411 62.300 -0.220 0.000 0.913 100 V CB 1.935 33.688 31.823 -0.116 0.000 1.005 100 V HN 0.464 nan 8.190 nan 0.000 0.428 101 Y N 0.084 120.402 120.300 0.030 0.000 2.562 101 Y HA 0.553 5.105 4.550 0.003 0.000 0.345 101 Y C 1.106 177.018 175.900 0.021 0.000 1.045 101 Y CA -0.212 57.902 58.100 0.024 0.000 1.028 101 Y CB 1.880 40.355 38.460 0.025 0.000 1.297 101 Y HN 0.656 nan 8.280 nan 0.000 0.463 102 E N 0.955 121.267 120.200 0.188 0.000 2.031 102 E HA -0.045 4.307 4.350 0.003 0.000 0.193 102 E C 0.037 176.694 176.600 0.096 0.000 0.994 102 E CA 2.334 58.796 56.400 0.103 0.000 0.800 102 E CB -0.464 29.279 29.700 0.072 0.000 0.752 102 E HN 0.713 nan 8.360 nan 0.000 0.447 103 D N -3.551 116.909 120.400 0.101 0.000 2.579 103 D HA 0.390 5.032 4.640 0.003 0.000 0.257 103 D C 0.574 176.899 176.300 0.041 0.000 1.176 103 D CA -0.445 53.594 54.000 0.065 0.000 0.914 103 D CB 0.911 41.730 40.800 0.033 0.000 1.431 103 D HN 0.081 nan 8.370 nan 0.000 0.454 104 L N 0.747 122.003 121.223 0.054 0.000 2.027 104 L HA -0.042 4.299 4.340 0.003 0.000 0.206 104 L C 2.061 178.936 176.870 0.008 0.000 1.074 104 L CA 2.224 57.090 54.840 0.043 0.000 0.745 104 L CB -1.081 41.048 42.059 0.117 0.000 0.898 104 L HN 0.634 nan 8.230 nan 0.000 0.433 105 S N -1.551 114.168 115.700 0.032 0.000 2.378 105 S HA -0.329 4.143 4.470 0.003 0.000 0.229 105 S C 2.156 176.706 174.600 -0.083 0.000 1.052 105 S CA 2.445 60.619 58.200 -0.044 0.000 1.084 105 S CB -0.731 62.340 63.200 -0.215 0.000 0.950 105 S HN 0.733 nan 8.310 nan 0.000 0.440 106 T N 0.604 115.097 114.554 -0.102 0.000 2.812 106 T HA 0.115 4.467 4.350 0.003 0.000 0.264 106 T C 1.890 176.396 174.700 -0.324 0.000 1.042 106 T CA 1.641 63.667 62.100 -0.123 0.000 1.140 106 T CB -0.818 68.035 68.868 -0.024 0.000 0.870 106 T HN 0.510 nan 8.240 nan 0.000 0.445 107 A N 2.363 124.847 122.820 -0.559 0.000 1.881 107 A HA -0.145 4.177 4.320 0.003 0.000 0.219 107 A C 2.240 179.498 177.584 -0.544 0.000 1.215 107 A CA 2.161 53.554 52.037 -1.073 0.000 0.648 107 A CB -0.976 17.659 19.000 -0.608 0.000 0.832 107 A HN 0.554 nan 8.150 nan 0.000 0.455 108 I N -0.382 120.036 120.570 -0.253 0.000 2.142 108 I HA -0.234 3.937 4.170 0.003 0.000 0.240 108 I C 3.230 179.307 176.117 -0.066 0.000 1.078 108 I CA 1.917 63.149 61.300 -0.113 0.000 1.343 108 I CB -2.095 35.885 38.000 -0.034 0.000 1.046 108 I HN 0.533 nan 8.210 nan 0.000 0.405 109 R N 0.922 121.382 120.500 -0.066 0.000 2.113 109 R HA -0.271 4.070 4.340 0.003 0.000 0.244 109 R C 1.995 178.281 176.300 -0.023 0.000 1.142 109 R CA 2.397 58.477 56.100 -0.033 0.000 0.953 109 R CB -1.954 28.325 30.300 -0.036 0.000 0.860 109 R HN 0.505 nan 8.270 nan 0.000 0.438 110 D N 0.029 120.394 120.400 -0.058 0.000 2.084 110 D HA -0.055 4.587 4.640 0.003 0.000 0.194 110 D C 2.078 178.410 176.300 0.053 0.000 0.990 110 D CA 1.351 55.360 54.000 0.015 0.000 0.826 110 D CB -0.144 40.706 40.800 0.084 0.000 0.971 110 D HN 0.438 nan 8.370 nan 0.000 0.453 111 L N -0.218 121.022 121.223 0.029 0.000 2.042 111 L HA -0.142 4.200 4.340 0.003 0.000 0.210 111 L C 2.695 179.694 176.870 0.216 0.000 1.076 111 L CA 1.306 56.235 54.840 0.148 0.000 0.749 111 L CB -0.256 41.855 42.059 0.087 0.000 0.893 111 L HN 0.005 nan 8.230 nan 0.000 0.432 112 R N -0.852 119.745 120.500 0.162 0.000 2.161 112 R HA 0.032 4.374 4.340 0.003 0.000 0.213 112 R C 2.358 178.650 176.300 -0.013 0.000 1.055 112 R CA 0.893 57.035 56.100 0.071 0.000 0.996 112 R CB -0.239 30.113 30.300 0.086 0.000 0.901 112 R HN 0.321 nan 8.270 nan 0.000 0.456 113 A N 1.082 123.910 122.820 0.013 0.000 1.898 113 A HA -0.048 4.273 4.320 0.003 0.000 0.214 113 A C 1.355 178.941 177.584 0.004 0.000 1.183 113 A CA 1.135 53.174 52.037 0.004 0.000 0.622 113 A CB 0.082 19.090 19.000 0.013 0.000 0.824 113 A HN 0.204 nan 8.150 nan 0.000 0.444 114 N N -1.538 117.177 118.700 0.025 0.000 2.145 114 N HA 0.176 4.918 4.740 0.003 0.000 0.219 114 N C -0.810 174.725 175.510 0.042 0.000 1.266 114 N CA 0.305 53.375 53.050 0.033 0.000 0.902 114 N CB 1.594 40.113 38.487 0.053 0.000 1.078 114 N HN 0.123 nan 8.380 nan 0.000 0.513 115 V N 3.141 123.089 119.914 0.057 0.000 2.305 115 V HA 0.360 4.481 4.120 0.003 0.000 0.275 115 V C -2.474 173.643 176.094 0.038 0.000 1.020 115 V CA -1.720 60.631 62.300 0.084 0.000 0.811 115 V CB 1.677 33.597 31.823 0.162 0.000 1.031 115 V HN -0.137 nan 8.190 nan 0.000 0.439 116 P HA 0.232 nan 4.420 nan 0.000 0.262 116 P C -0.755 176.537 177.300 -0.012 0.000 1.199 116 P CA 0.508 63.562 63.100 -0.078 0.000 0.763 116 P CB 0.085 31.762 31.700 -0.038 0.000 0.790 117 H N 0.288 119.361 119.070 0.004 0.000 2.990 117 H HA 0.463 5.021 4.556 0.003 0.000 0.343 117 H C 0.341 175.666 175.328 -0.005 0.000 1.270 117 H CA -0.899 55.151 56.048 0.004 0.000 1.118 117 H CB 0.318 30.084 29.762 0.007 0.000 1.861 117 H HN 0.106 nan 8.280 nan 0.000 0.544 118 N N 0.042 118.891 118.700 0.248 0.000 2.244 118 N HA 0.064 4.805 4.740 0.003 0.000 0.189 118 N C -0.432 175.205 175.510 0.212 0.000 1.047 118 N CA 0.762 53.908 53.050 0.159 0.000 0.870 118 N CB 0.455 38.989 38.487 0.079 0.000 1.041 118 N HN 0.588 nan 8.380 nan 0.000 0.448 119 K N -0.297 120.162 120.400 0.098 0.000 2.498 119 K HA 0.423 4.745 4.320 0.003 0.000 0.254 119 K C -1.593 174.782 176.600 -0.375 0.000 0.933 119 K CA -0.530 55.677 56.287 -0.135 0.000 0.806 119 K CB 1.362 33.747 32.500 -0.191 0.000 1.301 119 K HN 0.104 nan 8.250 nan 0.000 0.432 120 I N 4.441 124.726 120.570 -0.475 0.000 2.331 120 I HA 0.332 4.504 4.170 0.003 0.000 0.292 120 I C -0.844 174.979 176.117 -0.490 0.000 0.998 120 I CA -0.619 60.429 61.300 -0.421 0.000 1.267 120 I CB 0.627 38.439 38.000 -0.315 0.000 1.386 120 I HN 0.406 nan 8.210 nan 0.000 0.476 121 F N 6.081 126.017 119.950 -0.024 0.000 2.508 121 F HA 0.508 5.037 4.527 0.003 0.000 0.325 121 F C 0.011 175.821 175.800 0.017 0.000 1.090 121 F CA -0.844 57.194 58.000 0.065 0.000 0.945 121 F CB 1.549 40.585 39.000 0.061 0.000 1.156 121 F HN 0.130 nan 8.300 nan 0.000 0.463 122 I N 4.698 125.452 120.570 0.308 0.000 2.328 122 I HA 0.218 4.389 4.170 0.003 0.000 0.287 122 I C 0.209 176.517 176.117 0.319 0.000 1.012 122 I CA -0.103 61.323 61.300 0.211 0.000 1.195 122 I CB 1.207 39.352 38.000 0.242 0.000 1.350 122 I HN 0.678 nan 8.210 nan 0.000 0.464 123 L N 5.776 127.090 121.223 0.152 0.000 2.818 123 L HA 0.413 4.754 4.340 0.003 0.000 0.243 123 L C 0.995 178.006 176.870 0.235 0.000 1.185 123 L CA -0.131 54.877 54.840 0.280 0.000 0.988 123 L CB -0.086 42.117 42.059 0.241 0.000 1.292 123 L HN 0.908 nan 8.230 nan 0.000 0.519 124 G N -0.248 108.448 108.800 -0.174 0.000 2.428 124 G HA2 0.230 4.192 3.960 0.003 0.000 0.202 124 G HA3 0.230 4.192 3.960 0.003 0.000 0.202 124 G C -0.056 174.650 174.900 -0.323 0.000 1.247 124 G CA -0.321 44.316 45.100 -0.771 0.000 1.020 124 G HN 0.651 nan 8.290 nan 0.000 0.529 125 G N -2.092 106.600 108.800 -0.181 0.000 3.172 125 G HA2 0.289 4.251 3.960 0.003 0.000 0.686 125 G HA3 0.289 4.251 3.960 0.003 0.000 0.686 125 G C 0.904 175.766 174.900 -0.063 0.000 1.009 125 G CA 0.675 45.762 45.100 -0.022 0.000 0.787 125 G HN 1.986 nan 8.290 nan 0.000 0.559 126 S N 1.497 117.276 115.700 0.131 0.000 2.374 126 S HA -0.147 4.325 4.470 0.003 0.000 0.227 126 S C 2.046 176.634 174.600 -0.020 0.000 1.037 126 S CA 2.353 60.624 58.200 0.118 0.000 1.024 126 S CB -0.254 62.901 63.200 -0.076 0.000 0.861 126 S HN 0.562 nan 8.310 nan 0.000 0.456 127 F N 0.737 120.731 119.950 0.073 0.000 2.234 127 F HA 0.036 4.564 4.527 0.003 0.000 0.299 127 F C 2.027 177.848 175.800 0.036 0.000 1.087 127 F CA 0.326 58.357 58.000 0.052 0.000 1.340 127 F CB -0.427 38.600 39.000 0.046 0.000 1.031 127 F HN 0.168 nan 8.300 nan 0.000 0.500 128 L N -0.908 120.412 121.223 0.162 0.000 2.044 128 L HA -0.172 4.169 4.340 0.003 0.000 0.205 128 L C 2.049 178.961 176.870 0.071 0.000 1.075 128 L CA 1.859 56.739 54.840 0.066 0.000 0.747 128 L CB -1.270 40.772 42.059 -0.029 0.000 0.903 128 L HN 0.065 nan 8.230 nan 0.000 0.435 129 Y N 0.249 120.616 120.300 0.113 0.000 2.165 129 Y HA -0.265 4.287 4.550 0.003 0.000 0.286 129 Y C 2.681 178.538 175.900 -0.072 0.000 1.155 129 Y CA 1.755 59.888 58.100 0.055 0.000 1.164 129 Y CB -0.928 37.582 38.460 0.082 0.000 0.978 129 Y HN 0.229 nan 8.280 nan 0.000 0.513 130 K N 0.771 121.216 120.400 0.076 0.000 2.002 130 K HA -0.222 4.100 4.320 0.003 0.000 0.209 130 K C 2.091 178.699 176.600 0.012 0.000 1.048 130 K CA 2.005 58.280 56.287 -0.020 0.000 0.930 130 K CB -0.411 32.067 32.500 -0.038 0.000 0.714 130 K HN 0.370 nan 8.250 nan 0.000 0.438 131 E N -0.296 119.943 120.200 0.065 0.000 2.085 131 E HA -0.168 4.184 4.350 0.003 0.000 0.194 131 E C 1.811 178.394 176.600 -0.029 0.000 0.994 131 E CA 1.555 57.982 56.400 0.046 0.000 0.801 131 E CB 0.046 29.810 29.700 0.107 0.000 0.743 131 E HN 0.184 nan 8.360 nan 0.000 0.453 132 V N 1.106 121.028 119.914 0.014 0.000 2.343 132 V HA -0.258 3.863 4.120 0.003 0.000 0.247 132 V C 2.389 178.475 176.094 -0.012 0.000 1.051 132 V CA 1.448 63.749 62.300 0.002 0.000 1.036 132 V CB -0.374 31.505 31.823 0.093 0.000 0.654 132 V HN 0.308 nan 8.190 nan 0.000 0.451 133 L N -0.551 120.664 121.223 -0.012 0.000 2.023 133 L HA -0.121 4.221 4.340 0.003 0.000 0.205 133 L C 2.421 179.274 176.870 -0.028 0.000 1.073 133 L CA 1.495 56.318 54.840 -0.028 0.000 0.745 133 L CB -0.787 41.196 42.059 -0.127 0.000 0.900 133 L HN 0.268 nan 8.230 nan 0.000 0.435 134 D N 0.300 120.670 120.400 -0.049 0.000 2.149 134 D HA -0.194 4.448 4.640 0.003 0.000 0.194 134 D C 1.619 177.883 176.300 -0.060 0.000 1.001 134 D CA 1.257 55.232 54.000 -0.042 0.000 0.849 134 D CB -0.274 40.509 40.800 -0.028 0.000 0.939 134 D HN 0.304 nan 8.370 nan 0.000 0.449 135 N N -0.352 118.269 118.700 -0.132 0.000 2.322 135 N HA 0.090 4.831 4.740 0.003 0.000 0.194 135 N C 0.873 176.295 175.510 -0.146 0.000 1.126 135 N CA 0.678 53.601 53.050 -0.211 0.000 0.845 135 N CB 1.047 39.189 38.487 -0.574 0.000 0.976 135 N HN 0.167 nan 8.380 nan 0.000 0.475 136 G N 1.438 110.202 108.800 -0.061 0.000 2.246 136 G HA2 -0.245 3.716 3.960 0.003 0.000 0.273 136 G HA3 -0.245 3.716 3.960 0.003 0.000 0.273 136 G C 0.680 175.575 174.900 -0.008 0.000 1.055 136 G CA 0.017 45.116 45.100 -0.002 0.000 0.851 136 G HN 0.359 nan 8.290 nan 0.000 0.500 137 L N -1.157 120.052 121.223 -0.023 0.000 2.509 137 L HA 0.231 4.572 4.340 0.003 0.000 0.222 137 L C 1.749 178.655 176.870 0.059 0.000 1.123 137 L CA 0.331 55.165 54.840 -0.011 0.000 0.856 137 L CB 0.315 42.337 42.059 -0.060 0.000 0.985 137 L HN 0.529 nan 8.230 nan 0.000 0.456 138 C N -0.023 119.355 119.300 0.130 0.000 2.329 138 C HA 0.356 4.818 4.460 0.003 0.000 0.329 138 C C 0.957 176.120 174.990 0.290 0.000 1.275 138 C CA -0.525 58.619 59.018 0.211 0.000 1.726 138 C CB 0.855 28.734 27.740 0.232 0.000 2.291 138 C HN 0.277 nan 8.230 nan 0.000 0.514 139 D N 2.077 122.606 120.400 0.216 0.000 2.407 139 D HA 0.211 4.853 4.640 0.003 0.000 0.208 139 D C -0.068 176.382 176.300 0.250 0.000 1.083 139 D CA 0.725 54.807 54.000 0.138 0.000 0.844 139 D CB 0.297 41.130 40.800 0.055 0.000 0.967 139 D HN 0.629 nan 8.370 nan 0.000 0.506 140 K N 0.639 121.249 120.400 0.349 0.000 2.575 140 K HA 0.398 4.719 4.320 0.003 0.000 0.255 140 K C -1.754 174.946 176.600 0.167 0.000 0.953 140 K CA -0.411 56.017 56.287 0.234 0.000 0.840 140 K CB 1.682 34.262 32.500 0.132 0.000 1.303 140 K HN -0.187 nan 8.250 nan 0.000 0.438 141 I N 3.850 124.454 120.570 0.057 0.000 2.436 141 I HA 0.306 4.478 4.170 0.003 0.000 0.289 141 I C -1.118 174.904 176.117 -0.160 0.000 1.010 141 I CA -0.933 60.356 61.300 -0.017 0.000 1.098 141 I CB 1.371 39.325 38.000 -0.077 0.000 1.266 141 I HN 0.504 nan 8.210 nan 0.000 0.434 142 Y N 6.691 126.849 120.300 -0.238 0.000 2.434 142 Y HA 0.529 5.080 4.550 0.003 0.000 0.341 142 Y C -0.268 175.544 175.900 -0.146 0.000 0.965 142 Y CA -0.374 57.534 58.100 -0.320 0.000 1.205 142 Y CB 1.249 39.030 38.460 -1.131 0.000 1.121 142 Y HN 0.407 nan 8.280 nan 0.000 0.507 143 L N 3.358 124.640 121.223 0.099 0.000 2.356 143 L HA 0.574 4.916 4.340 0.003 0.000 0.277 143 L C -0.561 176.352 176.870 0.073 0.000 0.996 143 L CA -0.375 54.486 54.840 0.034 0.000 0.822 143 L CB 1.491 43.563 42.059 0.022 0.000 1.256 143 L HN 0.455 nan 8.230 nan 0.000 0.413 144 T N 4.776 119.358 114.554 0.046 0.000 2.729 144 T HA 0.378 4.730 4.350 0.003 0.000 0.296 144 T C -0.066 174.560 174.700 -0.123 0.000 0.928 144 T CA -0.354 61.724 62.100 -0.036 0.000 1.045 144 T CB 0.197 69.049 68.868 -0.027 0.000 0.902 144 T HN 0.489 nan 8.240 nan 0.000 0.500 145 R N 2.871 123.296 120.500 -0.126 0.000 2.254 145 R HA 0.432 4.773 4.340 0.003 0.000 0.318 145 R C -0.929 175.290 176.300 -0.134 0.000 1.031 145 R CA -0.856 55.182 56.100 -0.103 0.000 0.905 145 R CB 0.659 30.934 30.300 -0.043 0.000 1.050 145 R HN 0.326 nan 8.270 nan 0.000 0.456 146 L N 2.797 123.908 121.223 -0.185 0.000 2.307 146 L HA 0.246 4.588 4.340 0.003 0.000 0.284 146 L C 0.724 177.541 176.870 -0.088 0.000 1.023 146 L CA -0.185 54.541 54.840 -0.190 0.000 0.810 146 L CB 1.408 43.206 42.059 -0.434 0.000 1.231 146 L HN 0.450 nan 8.230 nan 0.000 0.423 147 N N 1.935 120.611 118.700 -0.039 0.000 2.362 147 N HA 0.089 4.831 4.740 0.003 0.000 0.211 147 N C -0.357 175.128 175.510 -0.041 0.000 1.170 147 N CA 0.292 53.319 53.050 -0.038 0.000 0.828 147 N CB 0.025 38.503 38.487 -0.015 0.000 1.034 147 N HN 0.443 nan 8.380 nan 0.000 0.475 148 K N 0.314 120.696 120.400 -0.029 0.000 2.422 148 K HA 0.265 4.587 4.320 0.003 0.000 0.251 148 K C -0.835 175.709 176.600 -0.093 0.000 0.933 148 K CA -0.549 55.680 56.287 -0.096 0.000 0.798 148 K CB 1.854 34.270 32.500 -0.140 0.000 1.238 148 K HN 0.024 nan 8.250 nan 0.000 0.428 149 E N 2.006 122.112 120.200 -0.157 0.000 2.354 149 E HA 0.136 4.488 4.350 0.003 0.000 0.269 149 E C -1.177 175.282 176.600 -0.234 0.000 1.036 149 E CA -0.048 56.300 56.400 -0.088 0.000 0.876 149 E CB 0.768 30.428 29.700 -0.066 0.000 1.009 149 E HN 0.323 nan 8.360 nan 0.000 0.416 150 Y N 1.361 121.691 120.300 0.049 0.000 2.499 150 Y HA 0.278 4.830 4.550 0.003 0.000 0.347 150 Y C -2.118 173.754 175.900 -0.047 0.000 0.987 150 Y CA -2.587 55.542 58.100 0.049 0.000 1.044 150 Y CB 1.605 40.181 38.460 0.192 0.000 1.245 150 Y HN 0.436 nan 8.280 nan 0.000 0.461 151 P HA 0.341 nan 4.420 nan 0.000 0.267 151 P C -0.223 176.861 177.300 -0.359 0.000 1.200 151 P CA 0.130 63.121 63.100 -0.181 0.000 0.772 151 P CB 0.756 32.287 31.700 -0.280 0.000 0.855 152 G N 1.164 109.809 108.800 -0.257 0.000 2.356 152 G HA2 0.432 4.393 3.960 0.003 0.000 0.294 152 G HA3 0.432 4.393 3.960 0.003 0.000 0.294 152 G C -1.288 173.643 174.900 0.051 0.000 1.423 152 G CA -0.612 44.421 45.100 -0.112 0.000 0.806 152 G HN 0.462 nan 8.290 nan 0.000 0.527 153 D N -2.017 118.453 120.400 0.118 0.000 2.525 153 D HA 0.253 4.895 4.640 0.003 0.000 0.231 153 D C 0.343 176.782 176.300 0.232 0.000 1.216 153 D CA 0.138 54.271 54.000 0.223 0.000 0.813 153 D CB 0.997 41.924 40.800 0.211 0.000 1.108 153 D HN 0.414 nan 8.370 nan 0.000 0.524 154 T N 0.188 114.790 114.554 0.079 0.000 2.841 154 T HA 0.468 4.819 4.350 0.003 0.000 0.285 154 T C -1.352 173.365 174.700 0.027 0.000 0.991 154 T CA -0.475 61.708 62.100 0.138 0.000 0.966 154 T CB 1.118 70.052 68.868 0.110 0.000 0.962 154 T HN -0.067 nan 8.240 nan 0.000 0.438 155 Y N 1.086 121.442 120.300 0.093 0.000 2.509 155 Y HA 0.639 5.190 4.550 0.003 0.000 0.341 155 Y C -0.263 175.732 175.900 0.159 0.000 1.038 155 Y CA -1.829 56.343 58.100 0.119 0.000 1.089 155 Y CB 1.160 39.656 38.460 0.059 0.000 1.241 155 Y HN 0.644 nan 8.280 nan 0.000 0.468 156 F N 4.861 124.905 119.950 0.156 0.000 2.427 156 F HA 0.517 5.045 4.527 0.003 0.000 0.352 156 F C -2.221 173.593 175.800 0.023 0.000 1.100 156 F CA -3.028 54.999 58.000 0.045 0.000 1.191 156 F CB 0.613 39.572 39.000 -0.069 0.000 1.128 156 F HN 0.295 nan 8.300 nan 0.000 0.533 157 P HA 0.027 nan 4.420 nan 0.000 0.270 157 P C -1.000 176.058 177.300 -0.404 0.000 1.223 157 P CA -0.135 62.710 63.100 -0.426 0.000 0.785 157 P CB 0.446 31.870 31.700 -0.459 0.000 0.923 158 D N 0.853 121.129 120.400 -0.207 0.000 2.506 158 D HA 0.012 4.653 4.640 0.003 0.000 0.234 158 D C 0.395 176.561 176.300 -0.224 0.000 1.143 158 D CA 0.630 54.542 54.000 -0.147 0.000 0.871 158 D CB 0.099 40.847 40.800 -0.087 0.000 1.190 158 D HN 0.203 nan 8.370 nan 0.000 0.459 159 I N 3.633 124.078 120.570 -0.208 0.000 2.371 159 I HA 0.152 4.324 4.170 0.003 0.000 0.290 159 I C -1.798 174.242 176.117 -0.128 0.000 1.028 159 I CA -1.781 59.341 61.300 -0.296 0.000 1.345 159 I CB 0.743 38.448 38.000 -0.493 0.000 1.407 159 I HN 0.084 nan 8.210 nan 0.000 0.501 160 P HA 0.027 nan 4.420 nan 0.000 0.267 160 P C 0.023 177.415 177.300 0.153 0.000 1.200 160 P CA -0.140 63.009 63.100 0.083 0.000 0.772 160 P CB 0.498 32.298 31.700 0.168 0.000 0.855 161 D N -0.072 120.389 120.400 0.101 0.000 2.354 161 D HA -0.120 4.522 4.640 0.003 0.000 0.216 161 D C 1.602 177.968 176.300 0.109 0.000 0.970 161 D CA 1.222 55.282 54.000 0.100 0.000 0.905 161 D CB -0.408 40.428 40.800 0.059 0.000 0.903 161 D HN 0.353 nan 8.370 nan 0.000 0.508 162 T N -1.072 113.556 114.554 0.123 0.000 3.035 162 T HA -0.032 4.320 4.350 0.003 0.000 0.268 162 T C 0.286 174.965 174.700 -0.034 0.000 1.109 162 T CA 0.181 62.300 62.100 0.032 0.000 1.119 162 T CB -0.085 68.777 68.868 -0.010 0.000 0.900 162 T HN -0.115 nan 8.240 nan 0.000 0.503 163 F N 1.955 121.933 119.950 0.045 0.000 2.432 163 F HA 0.503 5.031 4.527 0.003 0.000 0.329 163 F C 0.413 176.308 175.800 0.157 0.000 1.076 163 F CA -1.237 56.822 58.000 0.098 0.000 1.018 163 F CB 1.375 40.438 39.000 0.105 0.000 1.201 163 F HN 0.169 nan 8.300 nan 0.000 0.489 164 E N 1.249 121.648 120.200 0.331 0.000 2.369 164 E HA 0.551 4.903 4.350 0.003 0.000 0.270 164 E C -1.349 175.318 176.600 0.112 0.000 0.909 164 E CA -0.925 55.608 56.400 0.221 0.000 0.775 164 E CB 2.075 31.828 29.700 0.087 0.000 1.270 164 E HN 0.470 nan 8.360 nan 0.000 0.445 165 I N 2.402 122.890 120.570 -0.136 0.000 2.517 165 I HA -0.007 4.165 4.170 0.003 0.000 0.285 165 I C 1.062 177.095 176.117 -0.140 0.000 1.106 165 I CA 0.355 61.449 61.300 -0.343 0.000 1.402 165 I CB 0.813 38.541 38.000 -0.454 0.000 1.399 165 I HN 0.806 nan 8.210 nan 0.000 0.535 166 T N 1.840 116.327 114.554 -0.113 0.000 2.985 166 T HA 0.502 4.854 4.350 0.003 0.000 0.254 166 T C 0.321 174.981 174.700 -0.066 0.000 1.021 166 T CA -0.087 61.971 62.100 -0.070 0.000 0.957 166 T CB 0.480 69.321 68.868 -0.045 0.000 1.047 166 T HN 0.581 nan 8.240 nan 0.000 0.511 167 A N 1.120 123.900 122.820 -0.067 0.000 2.455 167 A HA 0.785 5.107 4.320 0.003 0.000 0.300 167 A C -1.280 176.318 177.584 0.023 0.000 1.040 167 A CA -0.926 51.103 52.037 -0.014 0.000 0.697 167 A CB 1.218 20.225 19.000 0.012 0.000 1.265 167 A HN 0.443 nan 8.150 nan 0.000 0.407 168 I N 2.275 122.901 120.570 0.094 0.000 2.512 168 I HA 0.323 4.495 4.170 0.003 0.000 0.287 168 I C 0.670 176.891 176.117 0.173 0.000 1.069 168 I CA -0.566 60.821 61.300 0.145 0.000 1.056 168 I CB 2.248 40.389 38.000 0.236 0.000 1.229 168 I HN 0.793 nan 8.210 nan 0.000 0.429 169 S N 6.292 122.092 115.700 0.167 0.000 2.641 169 S HA 0.523 4.994 4.470 0.003 0.000 0.261 169 S C -2.568 172.033 174.600 0.000 0.000 1.257 169 S CA -0.922 57.390 58.200 0.186 0.000 0.983 169 S CB 0.658 64.096 63.200 0.396 0.000 0.990 169 S HN 0.285 nan 8.310 nan 0.000 0.572 170 P HA 0.233 nan 4.420 nan 0.000 0.272 170 P C -0.584 176.267 177.300 -0.748 0.000 1.240 170 P CA -0.230 62.598 63.100 -0.453 0.000 0.791 170 P CB 0.100 31.473 31.700 -0.546 0.000 0.978 171 T N 2.048 116.139 114.554 -0.772 0.000 2.869 171 T HA 0.403 4.754 4.350 0.003 0.000 0.295 171 T C -0.169 174.016 174.700 -0.857 0.000 0.987 171 T CA 0.361 62.050 62.100 -0.685 0.000 1.109 171 T CB -0.328 68.272 68.868 -0.445 0.000 0.932 171 T HN 0.104 nan 8.240 nan 0.000 0.518 172 F N 1.019 120.616 119.950 -0.589 0.000 2.594 172 F HA 0.705 5.233 4.527 0.003 0.000 0.335 172 F C 0.641 176.056 175.800 -0.641 0.000 1.058 172 F CA -0.870 56.771 58.000 -0.600 0.000 0.981 172 F CB 1.952 40.513 39.000 -0.733 0.000 1.289 172 F HN 0.608 nan 8.300 nan 0.000 0.490 173 S N -1.002 114.659 115.700 -0.064 0.000 2.556 173 S HA 0.767 5.239 4.470 0.003 0.000 0.271 173 S C -0.743 173.917 174.600 0.101 0.000 1.135 173 S CA -0.627 57.587 58.200 0.024 0.000 0.858 173 S CB 1.595 64.787 63.200 -0.012 0.000 1.114 173 S HN 0.827 nan 8.310 nan 0.000 0.468 174 T N -1.629 112.899 114.554 -0.044 0.000 2.870 174 T HA 0.485 4.837 4.350 0.003 0.000 0.277 174 T C 0.565 175.108 174.700 -0.261 0.000 1.000 174 T CA -0.147 61.800 62.100 -0.256 0.000 0.982 174 T CB 0.706 69.116 68.868 -0.762 0.000 1.249 174 T HN 0.521 nan 8.240 nan 0.000 0.589 175 D N -0.558 119.716 120.400 -0.209 0.000 2.265 175 D HA -0.074 4.568 4.640 0.003 0.000 0.208 175 D C 0.999 177.328 176.300 0.048 0.000 0.977 175 D CA 1.312 55.303 54.000 -0.013 0.000 0.871 175 D CB -0.266 40.621 40.800 0.145 0.000 0.925 175 D HN 0.622 nan 8.370 nan 0.000 0.485 176 F N -2.445 117.569 119.950 0.106 0.000 2.817 176 F HA 0.446 4.974 4.527 0.002 0.000 0.333 176 F C -0.121 175.758 175.800 0.130 0.000 1.085 176 F CA -0.760 57.309 58.000 0.115 0.000 1.170 176 F CB 0.425 39.513 39.000 0.146 0.000 1.066 176 F HN -0.171 nan 8.300 nan 0.000 0.564 177 V N 0.613 120.459 119.914 -0.113 0.000 3.167 177 V HA 0.625 4.746 4.120 0.003 0.000 0.293 177 V C -1.116 174.995 176.094 0.028 0.000 1.379 177 V CA -0.386 61.943 62.300 0.048 0.000 1.019 177 V CB 2.321 34.254 31.823 0.183 0.000 1.115 177 V HN 0.406 nan 8.190 nan 0.000 0.442 178 S N 4.278 120.015 115.700 0.062 0.000 2.608 178 S HA 0.958 5.430 4.470 0.003 0.000 0.291 178 S C -0.946 173.701 174.600 0.079 0.000 1.146 178 S CA -0.325 57.902 58.200 0.045 0.000 1.043 178 S CB 1.669 64.871 63.200 0.004 0.000 1.037 178 S HN 1.725 nan 8.310 nan 0.000 0.520 179 Y N -1.226 118.984 120.300 -0.149 0.000 2.641 179 Y HA 0.750 5.301 4.550 0.003 0.000 0.333 179 Y C -1.574 174.144 175.900 -0.304 0.000 1.174 179 Y CA -1.098 56.853 58.100 -0.249 0.000 1.057 179 Y CB 0.719 38.973 38.460 -0.344 0.000 1.322 179 Y HN 0.786 nan 8.280 nan 0.000 0.457 180 D N 0.465 120.661 120.400 -0.340 0.000 2.752 180 D HA 0.532 5.173 4.640 0.003 0.000 0.313 180 D C -1.782 174.184 176.300 -0.557 0.000 1.225 180 D CA -0.699 53.008 54.000 -0.489 0.000 0.976 180 D CB 1.453 42.078 40.800 -0.292 0.000 1.443 180 D HN 0.374 nan 8.370 nan 0.000 0.515 181 F N -0.270 119.627 119.950 -0.088 0.000 2.495 181 F HA 0.591 5.120 4.527 0.003 0.000 0.327 181 F C 0.316 176.078 175.800 -0.063 0.000 1.103 181 F CA -0.978 56.909 58.000 -0.189 0.000 0.949 181 F CB 2.149 40.857 39.000 -0.486 0.000 1.142 181 F HN 0.388 nan 8.300 nan 0.000 0.457 182 V N 0.819 120.809 119.914 0.126 0.000 3.040 182 V HA 0.706 4.828 4.120 0.003 0.000 0.312 182 V C -0.889 175.207 176.094 0.004 0.000 1.115 182 V CA -1.032 61.286 62.300 0.030 0.000 0.998 182 V CB 2.358 34.120 31.823 -0.102 0.000 1.042 182 V HN 0.653 nan 8.190 nan 0.000 0.433 183 I N 2.449 122.960 120.570 -0.099 0.000 2.406 183 I HA 0.488 4.659 4.170 0.003 0.000 0.290 183 I C -1.195 174.828 176.117 -0.156 0.000 0.999 183 I CA -0.487 60.695 61.300 -0.197 0.000 1.124 183 I CB 1.759 39.588 38.000 -0.285 0.000 1.289 183 I HN 0.659 nan 8.210 nan 0.000 0.441 184 Y N 4.515 124.768 120.300 -0.078 0.000 2.334 184 Y HA 0.438 4.989 4.550 0.003 0.000 0.328 184 Y C 0.259 176.261 175.900 0.170 0.000 1.130 184 Y CA -0.324 57.817 58.100 0.068 0.000 1.163 184 Y CB 1.346 39.849 38.460 0.072 0.000 1.207 184 Y HN 0.486 nan 8.280 nan 0.000 0.471 185 E N 1.750 122.161 120.200 0.352 0.000 2.343 185 E HA 0.418 4.770 4.350 0.003 0.000 0.270 185 E C -1.097 175.484 176.600 -0.031 0.000 0.895 185 E CA -1.333 55.184 56.400 0.195 0.000 0.767 185 E CB 2.014 31.740 29.700 0.044 0.000 1.248 185 E HN 0.477 nan 8.360 nan 0.000 0.440 186 R N 2.038 122.290 120.500 -0.413 0.000 2.401 186 R HA 0.240 4.581 4.340 0.003 0.000 0.299 186 R C -0.490 175.650 176.300 -0.267 0.000 1.064 186 R CA 0.747 56.466 56.100 -0.635 0.000 1.000 186 R CB 0.216 30.120 30.300 -0.661 0.000 0.973 186 R HN 0.475 nan 8.270 nan 0.000 0.438 197 P HA 0.128 nan 4.420 nan 0.000 0.266 197 P C 0.545 177.902 177.300 0.096 0.000 1.195 197 P CA -0.405 62.738 63.100 0.073 0.000 0.768 197 P CB 0.516 32.244 31.700 0.047 0.000 0.838 198 F N 1.967 121.915 119.950 -0.004 0.000 2.216 198 F HA -0.190 4.339 4.527 0.003 0.000 0.300 198 F C 1.589 177.386 175.800 -0.005 0.000 1.085 198 F CA 1.685 59.682 58.000 -0.004 0.000 1.326 198 F CB -0.089 38.909 39.000 -0.004 0.000 1.027 198 F HN 0.252 nan 8.300 nan 0.000 0.497 199 D N -0.026 120.354 120.400 -0.033 0.000 2.144 199 D HA -0.185 4.456 4.640 0.003 0.000 0.199 199 D C 2.191 178.398 176.300 -0.155 0.000 0.984 199 D CA 1.123 55.054 54.000 -0.113 0.000 0.834 199 D CB -0.395 40.401 40.800 -0.007 0.000 0.955 199 D HN 0.469 nan 8.370 nan 0.000 0.465 200 Q N -0.210 119.526 119.800 -0.107 0.000 2.181 200 Q HA -0.088 4.254 4.340 0.003 0.000 0.205 200 Q C 2.324 178.239 176.000 -0.142 0.000 0.980 200 Q CA 0.761 56.506 55.803 -0.096 0.000 0.862 200 Q CB 0.068 28.773 28.738 -0.054 0.000 0.905 200 Q HN 0.351 nan 8.270 nan 0.000 0.429 201 L N -0.635 120.456 121.223 -0.221 0.000 2.102 201 L HA -0.109 4.232 4.340 0.003 0.000 0.202 201 L C 2.236 178.916 176.870 -0.317 0.000 1.076 201 L CA 0.211 54.904 54.840 -0.244 0.000 0.761 201 L CB -0.360 41.554 42.059 -0.241 0.000 0.921 201 L HN 0.197 nan 8.230 nan 0.000 0.444 202 L N -0.131 120.776 121.223 -0.527 0.000 2.042 202 L HA -0.161 4.181 4.340 0.003 0.000 0.210 202 L C 2.272 179.013 176.870 -0.216 0.000 1.076 202 L CA 1.746 56.327 54.840 -0.432 0.000 0.749 202 L CB -0.292 41.440 42.059 -0.544 0.000 0.893 202 L HN 0.211 nan 8.230 nan 0.000 0.432 203 M N -0.793 118.699 119.600 -0.181 0.000 2.682 203 M HA 0.022 4.504 4.480 0.003 0.000 0.235 203 M C 1.884 178.131 176.300 -0.088 0.000 1.114 203 M CA 1.010 56.245 55.300 -0.108 0.000 1.053 203 M CB -1.773 30.776 32.600 -0.085 0.000 1.599 203 M HN 0.489 nan 8.290 nan 0.000 0.520 204 T N -3.133 111.361 114.554 -0.099 0.000 3.055 204 T HA 0.151 4.502 4.350 0.003 0.000 0.265 204 T C 1.725 176.385 174.700 -0.065 0.000 1.111 204 T CA 1.096 63.150 62.100 -0.077 0.000 1.118 204 T CB -0.248 68.574 68.868 -0.078 0.000 0.909 204 T HN 0.559 nan 8.240 nan 0.000 0.501 205 G N 1.298 110.057 108.800 -0.069 0.000 2.212 205 G HA2 -0.296 3.665 3.960 0.003 0.000 0.266 205 G HA3 -0.296 3.665 3.960 0.003 0.000 0.266 205 G C 0.427 175.300 174.900 -0.046 0.000 0.978 205 G CA 1.018 46.087 45.100 -0.052 0.000 0.632 205 G HN 1.172 nan 8.290 nan 0.000 0.537 206 T N -3.096 111.427 114.554 -0.052 0.000 2.804 206 T HA 0.675 5.026 4.350 0.003 0.000 0.272 206 T C 0.313 174.988 174.700 -0.042 0.000 0.986 206 T CA 0.731 62.806 62.100 -0.042 0.000 0.999 206 T CB 0.775 69.617 68.868 -0.043 0.000 1.307 206 T HN 1.400 nan 8.240 nan 0.000 0.586 207 D N -0.919 119.464 120.400 -0.029 0.000 2.571 207 D HA 0.410 5.052 4.640 0.003 0.000 0.231 207 D C 1.437 177.722 176.300 -0.026 0.000 1.133 207 D CA 0.397 54.386 54.000 -0.018 0.000 0.862 207 D CB -0.279 40.517 40.800 -0.008 0.000 1.179 207 D HN 1.088 nan 8.370 nan 0.000 0.474 208 I N -0.369 120.194 120.570 -0.011 0.000 3.251 208 I HA 0.495 4.667 4.170 0.003 0.000 0.277 208 I C 1.844 177.971 176.117 0.017 0.000 1.268 208 I CA 1.777 63.068 61.300 -0.014 0.000 1.449 208 I CB -1.312 36.720 38.000 0.054 0.000 1.083 208 I HN 1.078 nan 8.210 nan 0.000 0.464 213 P HA 0.197 nan 4.420 nan 0.000 0.266 213 P C 0.302 177.543 177.300 -0.099 0.000 1.195 213 P CA -0.223 62.863 63.100 -0.024 0.000 0.768 213 P CB 1.255 32.963 31.700 0.013 0.000 0.838 214 K N 0.855 121.164 120.400 -0.152 0.000 2.148 214 K HA -0.086 4.236 4.320 0.003 0.000 0.204 214 K C -0.082 176.227 176.600 -0.485 0.000 1.050 214 K CA 1.032 57.152 56.287 -0.279 0.000 0.942 214 K CB -0.031 32.318 32.500 -0.253 0.000 0.724 214 K HN 0.493 nan 8.250 nan 0.000 0.446 215 Y N -0.503 119.708 120.300 -0.148 0.000 2.376 215 Y HA 0.354 4.906 4.550 0.003 0.000 0.340 215 Y C -0.757 175.083 175.900 -0.101 0.000 0.965 215 Y CA -1.087 56.939 58.100 -0.123 0.000 1.078 215 Y CB 2.096 40.469 38.460 -0.145 0.000 1.193 215 Y HN -0.385 nan 8.280 nan 0.000 0.452 216 V N 2.854 122.793 119.914 0.042 0.000 2.588 216 V HA 0.702 4.823 4.120 0.003 0.000 0.304 216 V C -0.263 175.844 176.094 0.022 0.000 1.042 216 V CA -1.175 61.133 62.300 0.015 0.000 0.877 216 V CB 1.697 33.509 31.823 -0.019 0.000 0.996 216 V HN 0.893 nan 8.190 nan 0.000 0.425 217 A N 2.491 125.323 122.820 0.020 0.000 2.409 217 A HA 0.420 4.741 4.320 0.003 0.000 0.262 217 A C 0.764 178.377 177.584 0.049 0.000 1.113 217 A CA 0.039 52.100 52.037 0.039 0.000 0.790 217 A CB -0.402 18.637 19.000 0.064 0.000 1.046 217 A HN 1.512 nan 8.150 nan 0.000 0.496 218 C N 3.153 122.483 119.300 0.051 0.000 3.349 218 C HA -0.103 4.359 4.460 0.003 0.000 0.275 218 C C -0.451 174.537 174.990 -0.004 0.000 1.322 218 C CA 0.064 59.113 59.018 0.052 0.000 2.261 218 C CB -2.150 25.703 27.740 0.189 0.000 1.446 218 C HN 0.854 nan 8.230 nan 0.000 0.533 219 P HA -0.067 nan 4.420 nan 0.000 0.222 219 P C 1.579 178.850 177.300 -0.049 0.000 1.147 219 P CA 2.208 65.282 63.100 -0.043 0.000 0.790 219 P CB 0.006 31.684 31.700 -0.036 0.000 0.780 220 G N 0.107 108.885 108.800 -0.037 0.000 2.484 220 G HA2 -0.044 3.917 3.960 0.003 0.000 0.218 220 G HA3 -0.044 3.917 3.960 0.003 0.000 0.218 220 G C 0.555 175.422 174.900 -0.054 0.000 1.130 220 G CA 0.079 45.156 45.100 -0.037 0.000 0.784 220 G HN 0.210 nan 8.290 nan 0.000 0.543 221 V N 1.103 120.976 119.914 -0.069 0.000 2.389 221 V HA 0.502 4.624 4.120 0.003 0.000 0.264 221 V C 1.497 177.489 176.094 -0.170 0.000 1.049 221 V CA 0.360 62.596 62.300 -0.106 0.000 0.932 221 V CB 0.426 32.197 31.823 -0.085 0.000 1.011 221 V HN 0.425 nan 8.190 nan 0.000 0.475 222 R N 4.670 125.095 120.500 -0.125 0.000 2.128 222 R HA 0.372 4.714 4.340 0.003 0.000 0.211 222 R C 0.770 176.993 176.300 -0.127 0.000 1.067 222 R CA 0.697 56.727 56.100 -0.117 0.000 1.010 222 R CB -0.146 30.113 30.300 -0.069 0.000 0.922 222 R HN 0.692 nan 8.270 nan 0.000 0.457 223 I N 1.895 122.404 120.570 -0.103 0.000 2.304 223 I HA 0.345 4.516 4.170 0.003 0.000 0.291 223 I C -0.181 175.865 176.117 -0.118 0.000 1.018 223 I CA -0.572 60.682 61.300 -0.076 0.000 1.260 223 I CB 1.755 39.751 38.000 -0.007 0.000 1.390 223 I HN 0.235 nan 8.210 nan 0.000 0.475 224 R N 4.785 125.183 120.500 -0.170 0.000 2.748 224 R HA 0.273 4.614 4.340 0.003 0.000 0.283 224 R C 0.094 176.396 176.300 0.004 0.000 1.507 224 R CA -0.282 55.612 56.100 -0.343 0.000 1.666 224 R CB 0.145 30.003 30.300 -0.737 0.000 1.237 224 R HN 0.495 nan 8.270 nan 0.000 0.633 225 N N -0.034 118.758 118.700 0.153 0.000 2.299 225 N HA -0.062 4.680 4.740 0.003 0.000 0.187 225 N C 0.004 175.620 175.510 0.177 0.000 1.099 225 N CA 0.213 53.353 53.050 0.150 0.000 0.867 225 N CB 0.168 38.721 38.487 0.110 0.000 0.974 225 N HN 0.392 nan 8.380 nan 0.000 0.477 226 H N 2.043 121.231 119.070 0.197 0.000 2.886 226 H HA 0.045 4.602 4.556 0.003 0.000 0.329 226 H C 0.667 175.997 175.328 0.004 0.000 1.044 226 H CA 0.752 56.776 56.048 -0.041 0.000 1.456 226 H CB 0.837 30.435 29.762 -0.273 0.000 1.464 226 H HN 0.170 nan 8.280 nan 0.000 0.573 227 E N 3.053 123.325 120.200 0.120 0.000 2.204 227 E HA -0.190 4.162 4.350 0.003 0.000 0.195 227 E C 1.636 178.481 176.600 0.409 0.000 0.990 227 E CA 0.810 57.371 56.400 0.269 0.000 0.821 227 E CB 0.222 30.180 29.700 0.429 0.000 0.750 227 E HN 0.738 nan 8.360 nan 0.000 0.477 228 E N 0.171 120.591 120.200 0.366 0.000 2.204 228 E HA -0.186 4.166 4.350 0.003 0.000 0.195 228 E C 1.272 177.928 176.600 0.092 0.000 0.990 228 E CA 0.603 57.120 56.400 0.195 0.000 0.821 228 E CB -0.034 29.503 29.700 -0.273 0.000 0.750 228 E HN 0.186 nan 8.360 nan 0.000 0.477 229 F N 1.499 121.499 119.950 0.084 0.000 2.287 229 F HA -0.206 4.323 4.527 0.003 0.000 0.301 229 F C 2.301 178.124 175.800 0.038 0.000 1.069 229 F CA 1.230 59.245 58.000 0.026 0.000 1.372 229 F CB -0.455 38.543 39.000 -0.003 0.000 1.056 229 F HN 0.120 nan 8.300 nan 0.000 0.523 230 Q N -1.213 118.728 119.800 0.235 0.000 2.020 230 Q HA -0.270 4.072 4.340 0.003 0.000 0.202 230 Q C 2.140 178.205 176.000 0.107 0.000 0.982 230 Q CA 2.156 58.030 55.803 0.119 0.000 0.838 230 Q CB -0.695 28.062 28.738 0.032 0.000 0.899 230 Q HN 0.546 nan 8.270 nan 0.000 0.423 231 Y N 1.243 121.590 120.300 0.079 0.000 2.145 231 Y HA -0.211 4.341 4.550 0.003 0.000 0.286 231 Y C 1.817 177.703 175.900 -0.023 0.000 1.145 231 Y CA 1.377 59.492 58.100 0.026 0.000 1.148 231 Y CB -0.163 38.359 38.460 0.103 0.000 0.981 231 Y HN 0.014 nan 8.280 nan 0.000 0.507 232 L N -0.153 121.078 121.223 0.013 0.000 2.083 232 L HA -0.231 4.111 4.340 0.003 0.000 0.209 232 L C 2.022 178.829 176.870 -0.105 0.000 1.083 232 L CA 1.524 56.316 54.840 -0.080 0.000 0.752 232 L CB -0.647 41.450 42.059 0.062 0.000 0.899 232 L HN 0.201 nan 8.230 nan 0.000 0.433 233 D N 0.300 120.681 120.400 -0.032 0.000 2.144 233 D HA -0.121 4.520 4.640 0.003 0.000 0.200 233 D C 2.285 178.495 176.300 -0.150 0.000 0.978 233 D CA 1.185 55.154 54.000 -0.052 0.000 0.833 233 D CB -0.059 40.739 40.800 -0.004 0.000 0.961 233 D HN 0.317 nan 8.370 nan 0.000 0.470 234 I N 0.491 120.897 120.570 -0.273 0.000 2.252 234 I HA -0.218 3.953 4.170 0.003 0.000 0.245 234 I C 2.407 178.258 176.117 -0.444 0.000 1.102 234 I CA 0.566 61.570 61.300 -0.493 0.000 1.385 234 I CB -0.143 37.418 38.000 -0.732 0.000 1.064 234 I HN -0.020 nan 8.210 nan 0.000 0.414 235 L N 0.614 121.554 121.223 -0.472 0.000 2.012 235 L HA -0.261 4.080 4.340 0.003 0.000 0.210 235 L C 2.900 179.594 176.870 -0.292 0.000 1.073 235 L CA 1.627 56.223 54.840 -0.407 0.000 0.748 235 L CB -0.787 41.003 42.059 -0.447 0.000 0.891 235 L HN 0.273 nan 8.230 nan 0.000 0.431 236 A N -0.296 122.395 122.820 -0.215 0.000 1.908 236 A HA -0.303 4.019 4.320 0.003 0.000 0.218 236 A C 1.948 179.463 177.584 -0.115 0.000 1.181 236 A CA 2.233 54.191 52.037 -0.131 0.000 0.627 236 A CB -0.679 18.299 19.000 -0.037 0.000 0.818 236 A HN 0.456 nan 8.150 nan 0.000 0.445 237 D N -0.661 119.692 120.400 -0.079 0.000 2.117 237 D HA -0.111 4.530 4.640 0.003 0.000 0.197 237 D C 1.821 178.142 176.300 0.034 0.000 0.987 237 D CA 1.515 55.541 54.000 0.044 0.000 0.829 237 D CB -0.052 40.828 40.800 0.133 0.000 0.961 237 D HN 0.152 nan 8.370 nan 0.000 0.460 238 V N 0.478 120.364 119.914 -0.048 0.000 2.358 238 V HA -0.179 3.943 4.120 0.003 0.000 0.246 238 V C 2.591 178.612 176.094 -0.122 0.000 1.047 238 V CA 1.068 63.356 62.300 -0.019 0.000 1.035 238 V CB -0.433 31.356 31.823 -0.056 0.000 0.658 238 V HN 0.317 nan 8.190 nan 0.000 0.452 239 L N -0.338 120.712 121.223 -0.287 0.000 2.056 239 L HA -0.128 4.213 4.340 0.003 0.000 0.207 239 L C 2.631 179.298 176.870 -0.337 0.000 1.078 239 L CA 1.585 56.110 54.840 -0.525 0.000 0.749 239 L CB -0.582 40.879 42.059 -0.996 0.000 0.901 239 L HN 0.325 nan 8.230 nan 0.000 0.433 240 S N -1.242 114.323 115.700 -0.224 0.000 2.368 240 S HA -0.172 4.299 4.470 0.003 0.000 0.224 240 S C 1.412 175.755 174.600 -0.429 0.000 1.029 240 S CA 1.369 59.372 58.200 -0.328 0.000 0.988 240 S CB -0.179 62.654 63.200 -0.611 0.000 0.838 240 S HN 0.584 nan 8.310 nan 0.000 0.462 241 H N -0.737 118.350 119.070 0.029 0.000 3.233 241 H HA 0.364 4.922 4.556 0.003 0.000 0.263 241 H C 1.027 176.398 175.328 0.072 0.000 1.168 241 H CA -0.163 55.914 56.048 0.048 0.000 1.159 241 H CB 0.235 30.027 29.762 0.049 0.000 1.593 241 H HN 0.320 nan 8.280 nan 0.000 0.580 242 G N 1.073 109.971 108.800 0.164 0.000 2.544 242 G HA2 0.291 4.252 3.960 0.003 0.000 0.242 242 G HA3 0.291 4.252 3.960 0.003 0.000 0.242 242 G C -0.271 174.771 174.900 0.235 0.000 1.247 242 G CA -0.258 44.959 45.100 0.194 0.000 0.840 242 G HN 0.076 nan 8.290 nan 0.000 0.578 243 V N 2.546 122.568 119.914 0.180 0.000 2.407 243 V HA 0.171 4.293 4.120 0.003 0.000 0.278 243 V C 0.293 176.423 176.094 0.060 0.000 1.037 243 V CA -0.782 61.594 62.300 0.127 0.000 0.900 243 V CB 1.271 33.133 31.823 0.065 0.000 0.983 243 V HN 0.633 nan 8.190 nan 0.000 0.459 244 L N 7.325 128.540 121.223 -0.014 0.000 2.477 244 L HA 0.329 4.671 4.340 0.003 0.000 0.272 244 L C 0.047 176.812 176.870 -0.175 0.000 1.157 244 L CA 0.818 55.477 54.840 -0.301 0.000 0.889 244 L CB -0.338 41.474 42.059 -0.412 0.000 1.158 244 L HN 0.627 nan 8.230 nan 0.000 0.473 245 K N 6.396 126.683 120.400 -0.189 0.000 2.502 245 K HA 0.565 4.886 4.320 0.003 0.000 0.257 245 K C -2.658 173.863 176.600 -0.132 0.000 0.938 245 K CA -1.734 54.477 56.287 -0.126 0.000 0.819 245 K CB 2.062 34.505 32.500 -0.096 0.000 1.333 245 K HN 0.334 nan 8.250 nan 0.000 0.434 246 P HA 0.155 nan 4.420 nan 0.000 0.276 246 P C -1.226 176.036 177.300 -0.064 0.000 1.261 246 P CA -0.285 62.774 63.100 -0.068 0.000 0.800 246 P CB 0.438 32.112 31.700 -0.043 0.000 1.066 247 N N -1.439 117.242 118.700 -0.032 0.000 3.277 247 N HA 0.300 5.042 4.740 0.003 0.000 0.278 247 N C 0.384 175.911 175.510 0.028 0.000 1.544 247 N CA -1.022 52.018 53.050 -0.016 0.000 0.869 247 N CB 0.338 38.791 38.487 -0.057 0.000 1.584 247 N HN 0.124 nan 8.380 nan 0.000 0.564 248 R N -1.726 118.806 120.500 0.052 0.000 2.328 248 R HA 0.031 4.373 4.340 0.003 0.000 0.207 248 R C 0.919 177.272 176.300 0.088 0.000 1.056 248 R CA 1.719 57.861 56.100 0.070 0.000 1.016 248 R CB -1.099 29.255 30.300 0.091 0.000 0.872 248 R HN 0.762 nan 8.270 nan 0.000 0.471 249 T N -4.347 110.265 114.554 0.096 0.000 3.081 249 T HA 0.279 4.631 4.350 0.003 0.000 0.255 249 T C 1.677 176.403 174.700 0.043 0.000 1.113 249 T CA 0.330 62.475 62.100 0.076 0.000 1.082 249 T CB 0.204 69.096 68.868 0.040 0.000 0.939 249 T HN 0.462 nan 8.240 nan 0.000 0.506 250 G N 1.023 109.848 108.800 0.042 0.000 2.363 250 G HA2 -0.263 3.699 3.960 0.003 0.000 0.238 250 G HA3 -0.263 3.699 3.960 0.003 0.000 0.238 250 G C 0.345 175.256 174.900 0.019 0.000 1.062 250 G CA 0.282 45.395 45.100 0.022 0.000 0.629 250 G HN 0.753 nan 8.290 nan 0.000 0.514 251 T N 2.866 117.439 114.554 0.030 0.000 2.749 251 T HA 0.514 4.866 4.350 0.003 0.000 0.295 251 T C -0.100 174.684 174.700 0.140 0.000 0.936 251 T CA -0.133 61.999 62.100 0.054 0.000 1.060 251 T CB 1.439 70.299 68.868 -0.013 0.000 0.904 251 T HN 0.290 nan 8.240 nan 0.000 0.500 252 D N 1.879 122.301 120.400 0.037 0.000 2.371 252 D HA 0.596 5.237 4.640 0.003 0.000 0.242 252 D C -0.033 176.200 176.300 -0.111 0.000 1.218 252 D CA -0.119 53.846 54.000 -0.058 0.000 0.945 252 D CB 0.634 41.356 40.800 -0.130 0.000 1.137 252 D HN 0.696 nan 8.370 nan 0.000 0.464 253 A N 0.365 123.017 122.820 -0.281 0.000 2.549 253 A HA 0.479 4.801 4.320 0.003 0.000 0.297 253 A C -1.605 175.779 177.584 -0.332 0.000 1.061 253 A CA -0.730 51.095 52.037 -0.352 0.000 0.690 253 A CB 0.633 19.261 19.000 -0.619 0.000 1.287 253 A HN 0.455 nan 8.150 nan 0.000 0.402 254 Y N 1.171 121.423 120.300 -0.079 0.000 2.436 254 Y HA 0.452 5.004 4.550 0.003 0.000 0.336 254 Y C 1.129 177.028 175.900 -0.003 0.000 1.049 254 Y CA 0.996 59.074 58.100 -0.037 0.000 1.294 254 Y CB 1.281 39.714 38.460 -0.045 0.000 1.179 254 Y HN 0.606 nan 8.280 nan 0.000 0.520 255 S N 4.332 120.121 115.700 0.148 0.000 2.538 255 S HA 0.708 5.180 4.470 0.003 0.000 0.288 255 S C -1.154 173.547 174.600 0.168 0.000 1.108 255 S CA -0.782 57.504 58.200 0.143 0.000 0.971 255 S CB 1.091 64.334 63.200 0.072 0.000 1.041 255 S HN 0.697 nan 8.310 nan 0.000 0.483 256 K N 2.427 122.956 120.400 0.215 0.000 2.532 256 K HA 0.572 4.894 4.320 0.003 0.000 0.265 256 K C -2.110 174.650 176.600 0.266 0.000 0.948 256 K CA -0.709 55.716 56.287 0.230 0.000 0.842 256 K CB 1.438 34.095 32.500 0.261 0.000 1.392 256 K HN 0.520 nan 8.250 nan 0.000 0.436 257 F N 1.706 121.635 119.950 -0.034 0.000 2.467 257 F HA 0.586 5.115 4.527 0.003 0.000 0.336 257 F C 0.023 175.672 175.800 -0.252 0.000 1.123 257 F CA 0.039 57.990 58.000 -0.081 0.000 0.964 257 F CB 1.892 40.855 39.000 -0.062 0.000 1.136 257 F HN 0.630 nan 8.300 nan 0.000 0.447 258 G N 4.953 113.263 108.800 -0.816 0.000 3.110 258 G HA2 -0.174 3.788 3.960 0.003 0.000 0.506 258 G HA3 -0.174 3.788 3.960 0.003 0.000 0.506 258 G C -1.664 172.782 174.900 -0.757 0.000 1.077 258 G CA -0.580 44.045 45.100 -0.792 0.000 0.960 258 G HN 0.761 nan 8.290 nan 0.000 0.434 259 Y N -0.115 120.026 120.300 -0.266 0.000 2.634 259 Y HA 0.814 5.365 4.550 0.002 0.000 0.340 259 Y C 0.331 176.113 175.900 -0.197 0.000 1.058 259 Y CA -0.965 57.019 58.100 -0.193 0.000 1.081 259 Y CB 2.244 40.604 38.460 -0.166 0.000 1.295 259 Y HN 0.609 nan 8.280 nan 0.000 0.487 260 Q N 1.822 121.632 119.800 0.016 0.000 2.263 260 Q HA 0.596 4.937 4.340 0.003 0.000 0.266 260 Q C -1.853 174.089 176.000 -0.097 0.000 1.002 260 Q CA -0.513 55.248 55.803 -0.070 0.000 0.790 260 Q CB 1.625 30.306 28.738 -0.094 0.000 1.272 260 Q HN 0.740 nan 8.270 nan 0.000 0.435 261 M N 3.278 122.789 119.600 -0.149 0.000 2.598 261 M HA 0.650 5.132 4.480 0.003 0.000 0.317 261 M C -0.717 175.329 176.300 -0.423 0.000 1.179 261 M CA -0.807 54.328 55.300 -0.275 0.000 0.936 261 M CB 2.286 34.766 32.600 -0.199 0.000 1.713 261 M HN 0.576 nan 8.290 nan 0.000 0.460 262 R N 1.032 121.149 120.500 -0.638 0.000 2.651 262 R HA 0.764 5.106 4.340 0.003 0.000 0.278 262 R C -2.189 173.672 176.300 -0.730 0.000 1.010 262 R CA -0.647 55.130 56.100 -0.538 0.000 0.896 262 R CB 1.489 31.631 30.300 -0.264 0.000 1.211 262 R HN 0.499 nan 8.270 nan 0.000 0.456 263 F N 0.874 120.834 119.950 0.016 0.000 2.539 263 F HA 0.238 4.766 4.527 0.003 0.000 0.318 263 F C -0.215 175.617 175.800 0.054 0.000 1.135 263 F CA -0.983 57.050 58.000 0.055 0.000 0.915 263 F CB 2.084 41.128 39.000 0.073 0.000 1.176 263 F HN 0.523 nan 8.300 nan 0.000 0.440 264 D N 4.255 124.765 120.400 0.183 0.000 2.374 264 D HA 0.185 4.827 4.640 0.003 0.000 0.240 264 D C 0.725 177.096 176.300 0.118 0.000 1.229 264 D CA 0.197 54.270 54.000 0.121 0.000 0.895 264 D CB 0.787 41.627 40.800 0.067 0.000 1.046 264 D HN 0.596 nan 8.370 nan 0.000 0.498 265 L N 2.670 123.972 121.223 0.132 0.000 2.599 265 L HA -0.052 4.290 4.340 0.003 0.000 0.230 265 L C 2.200 179.122 176.870 0.087 0.000 1.141 265 L CA 0.209 55.115 54.840 0.109 0.000 0.877 265 L CB -0.213 41.923 42.059 0.128 0.000 1.009 265 L HN 0.315 nan 8.230 nan 0.000 0.447 266 S N -0.487 115.263 115.700 0.084 0.000 2.446 266 S HA -0.016 4.456 4.470 0.003 0.000 0.225 266 S C 2.001 176.641 174.600 0.066 0.000 1.016 266 S CA -0.016 58.227 58.200 0.073 0.000 0.943 266 S CB 0.026 63.273 63.200 0.078 0.000 0.786 266 S HN 0.414 nan 8.310 nan 0.000 0.508 267 R N 1.329 121.863 120.500 0.056 0.000 2.156 267 R HA 0.264 4.606 4.340 0.003 0.000 0.207 267 R C 0.532 176.825 176.300 -0.011 0.000 1.040 267 R CA 0.940 57.056 56.100 0.028 0.000 1.013 267 R CB 0.025 30.298 30.300 -0.045 0.000 0.931 267 R HN 0.618 nan 8.270 nan 0.000 0.465 268 S N -0.859 114.849 115.700 0.014 0.000 2.611 268 S HA 0.340 4.812 4.470 0.003 0.000 0.268 268 S C -1.480 173.141 174.600 0.036 0.000 1.156 268 S CA -1.039 57.182 58.200 0.035 0.000 0.817 268 S CB 1.167 64.404 63.200 0.060 0.000 1.122 268 S HN 0.100 nan 8.310 nan 0.000 0.466 269 F N 3.421 123.266 119.950 -0.176 0.000 2.404 269 F HA 0.630 5.159 4.527 0.003 0.000 0.354 269 F C -2.357 173.045 175.800 -0.664 0.000 1.122 269 F CA -2.336 55.473 58.000 -0.318 0.000 1.080 269 F CB 1.964 40.806 39.000 -0.263 0.000 1.131 269 F HN 0.374 nan 8.300 nan 0.000 0.471 270 P HA 0.085 nan 4.420 nan 0.000 0.225 270 P C -0.710 175.605 177.300 -1.643 0.000 1.813 270 P CA -0.067 61.736 63.100 -2.161 0.000 1.013 270 P CB 0.280 30.992 31.700 -1.645 0.000 1.961 271 L N 2.812 123.335 121.223 -1.167 0.000 2.278 271 L HA 0.202 4.543 4.340 0.003 0.000 0.287 271 L C 0.231 177.075 176.870 -0.043 0.000 1.072 271 L CA -0.596 53.913 54.840 -0.552 0.000 0.819 271 L CB 0.137 41.954 42.059 -0.403 0.000 1.176 271 L HN 0.104 nan 8.230 nan 0.000 0.435 272 L N 4.489 125.713 121.223 0.001 0.000 2.559 272 L HA 0.011 4.352 4.340 0.003 0.000 0.282 272 L C 1.456 178.537 176.870 0.352 0.000 1.232 272 L CA 0.641 55.614 54.840 0.222 0.000 0.885 272 L CB 0.333 42.376 42.059 -0.027 0.000 1.131 272 L HN 0.846 nan 8.230 nan 0.000 0.498 273 T N -4.204 110.527 114.554 0.296 0.000 3.014 273 T HA -0.060 4.292 4.350 0.003 0.000 0.250 273 T C 1.493 176.314 174.700 0.201 0.000 1.060 273 T CA 0.454 62.688 62.100 0.223 0.000 1.040 273 T CB -0.109 68.862 68.868 0.172 0.000 0.971 273 T HN 0.744 nan 8.240 nan 0.000 0.497 274 T N 0.205 114.828 114.554 0.115 0.000 3.113 274 T HA 0.158 4.510 4.350 0.003 0.000 0.263 274 T C 0.509 175.253 174.700 0.075 0.000 1.143 274 T CA 0.099 62.233 62.100 0.057 0.000 1.090 274 T CB -0.495 68.334 68.868 -0.064 0.000 0.922 274 T HN 0.808 nan 8.240 nan 0.000 0.521 275 K N -0.096 120.374 120.400 0.116 0.000 2.556 275 K HA 0.434 4.756 4.320 0.003 0.000 0.274 275 K C -1.512 175.173 176.600 0.141 0.000 0.966 275 K CA -1.174 55.178 56.287 0.108 0.000 0.865 275 K CB 1.656 34.198 32.500 0.070 0.000 1.444 275 K HN -0.080 nan 8.250 nan 0.000 0.433 276 K N 2.343 122.816 120.400 0.121 0.000 2.338 276 K HA 0.155 4.477 4.320 0.003 0.000 0.290 276 K C -0.881 175.841 176.600 0.203 0.000 1.069 276 K CA -0.512 55.880 56.287 0.174 0.000 0.941 276 K CB 0.684 33.247 32.500 0.106 0.000 1.023 276 K HN 0.439 nan 8.250 nan 0.000 0.477 277 V N 3.664 123.739 119.914 0.268 0.000 2.481 277 V HA 0.284 4.405 4.120 0.003 0.000 0.286 277 V C 0.312 176.438 176.094 0.053 0.000 1.042 277 V CA -0.932 61.465 62.300 0.162 0.000 0.928 277 V CB 1.315 33.186 31.823 0.079 0.000 0.986 277 V HN 0.890 nan 8.190 nan 0.000 0.462 278 A N 4.486 127.339 122.820 0.056 0.000 2.906 278 A HA 0.270 4.592 4.320 0.003 0.000 0.289 278 A C 1.089 178.500 177.584 -0.289 0.000 1.675 278 A CA -0.180 51.825 52.037 -0.054 0.000 1.372 278 A CB -0.480 18.558 19.000 0.063 0.000 1.091 278 A HN 0.902 nan 8.150 nan 0.000 0.579 279 L N 2.754 123.818 121.223 -0.267 0.000 2.012 279 L HA -0.175 4.166 4.340 0.003 0.000 0.210 279 L C 2.380 179.068 176.870 -0.302 0.000 1.073 279 L CA 2.295 56.937 54.840 -0.331 0.000 0.748 279 L CB -0.464 41.417 42.059 -0.297 0.000 0.891 279 L HN 0.756 nan 8.230 nan 0.000 0.431 280 R N -0.986 119.385 120.500 -0.216 0.000 2.103 280 R HA -0.178 4.164 4.340 0.003 0.000 0.242 280 R C 2.169 178.351 176.300 -0.197 0.000 1.142 280 R CA 1.877 57.870 56.100 -0.178 0.000 0.960 280 R CB -0.281 29.946 30.300 -0.121 0.000 0.858 280 R HN 0.483 nan 8.270 nan 0.000 0.439 281 S N 0.353 115.924 115.700 -0.216 0.000 2.402 281 S HA -0.053 4.419 4.470 0.003 0.000 0.229 281 S C 1.818 176.251 174.600 -0.278 0.000 1.021 281 S CA 1.024 59.107 58.200 -0.195 0.000 0.974 281 S CB -0.085 63.064 63.200 -0.086 0.000 0.800 281 S HN 0.306 nan 8.310 nan 0.000 0.484 282 I N 1.154 121.449 120.570 -0.458 0.000 2.252 282 I HA -0.142 4.030 4.170 0.003 0.000 0.245 282 I C 1.950 177.888 176.117 -0.298 0.000 1.102 282 I CA 1.135 62.161 61.300 -0.457 0.000 1.385 282 I CB -0.322 37.331 38.000 -0.577 0.000 1.064 282 I HN 0.250 nan 8.210 nan 0.000 0.414 283 I N 0.178 120.590 120.570 -0.264 0.000 2.233 283 I HA -0.195 3.977 4.170 0.003 0.000 0.243 283 I C 2.538 178.552 176.117 -0.171 0.000 1.093 283 I CA 1.059 62.232 61.300 -0.211 0.000 1.380 283 I CB -0.444 37.440 38.000 -0.195 0.000 1.067 283 I HN 0.176 nan 8.210 nan 0.000 0.413 284 E N 0.814 120.915 120.200 -0.164 0.000 2.085 284 E HA -0.283 4.068 4.350 0.003 0.000 0.194 284 E C 1.967 178.477 176.600 -0.150 0.000 0.994 284 E CA 1.245 57.564 56.400 -0.135 0.000 0.801 284 E CB -0.293 29.320 29.700 -0.146 0.000 0.743 284 E HN 0.535 nan 8.360 nan 0.000 0.453 285 E N 0.454 120.523 120.200 -0.217 0.000 2.077 285 E HA -0.192 4.160 4.350 0.003 0.000 0.193 285 E C 2.215 178.526 176.600 -0.481 0.000 0.989 285 E CA 0.680 56.896 56.400 -0.307 0.000 0.800 285 E CB -0.036 29.500 29.700 -0.272 0.000 0.746 285 E HN 0.066 nan 8.360 nan 0.000 0.452 286 L N 1.139 122.162 121.223 -0.334 0.000 1.994 286 L HA -0.189 4.152 4.340 0.003 0.000 0.208 286 L C 2.248 179.082 176.870 -0.060 0.000 1.071 286 L CA 1.620 56.344 54.840 -0.193 0.000 0.745 286 L CB -0.564 41.414 42.059 -0.135 0.000 0.892 286 L HN 0.219 nan 8.230 nan 0.000 0.431 287 L N -2.022 119.179 121.223 -0.035 0.000 2.127 287 L HA -0.259 4.083 4.340 0.003 0.000 0.211 287 L C 2.418 179.341 176.870 0.090 0.000 1.089 287 L CA 1.701 56.567 54.840 0.044 0.000 0.757 287 L CB -0.911 41.171 42.059 0.038 0.000 0.899 287 L HN 0.541 nan 8.230 nan 0.000 0.434 288 W N 0.788 121.979 121.300 -0.182 0.000 2.381 288 W HA -0.186 4.476 4.660 0.004 0.000 0.301 288 W C 2.270 178.725 176.519 -0.107 0.000 1.205 288 W CA 1.114 58.353 57.345 -0.176 0.000 1.285 288 W CB -0.306 28.986 29.460 -0.280 0.000 1.133 288 W HN -0.039 nan 8.180 nan 0.000 0.521 289 F N 0.663 120.486 119.950 -0.212 0.000 2.095 289 F HA -0.195 4.333 4.527 0.002 0.000 0.298 289 F C 2.334 177.934 175.800 -0.334 0.000 1.104 289 F CA 1.430 59.092 58.000 -0.564 0.000 1.232 289 F CB -1.577 36.904 39.000 -0.865 0.000 0.987 289 F HN -0.150 nan 8.300 nan 0.000 0.475 290 I N 0.433 121.091 120.570 0.146 0.000 2.264 290 I HA -0.325 3.846 4.170 0.003 0.000 0.248 290 I C 2.566 178.771 176.117 0.146 0.000 1.111 290 I CA 1.932 63.385 61.300 0.254 0.000 1.382 290 I CB -0.847 37.300 38.000 0.245 0.000 1.060 290 I HN 0.190 nan 8.210 nan 0.000 0.418 291 K N 0.730 121.174 120.400 0.073 0.000 2.439 291 K HA 0.167 4.488 4.320 0.003 0.000 0.197 291 K C 1.583 178.209 176.600 0.043 0.000 1.041 291 K CA 0.930 57.255 56.287 0.063 0.000 0.970 291 K CB -1.075 31.462 32.500 0.062 0.000 0.773 291 K HN 0.641 nan 8.250 nan 0.000 0.479 292 G N -0.138 108.646 108.800 -0.027 0.000 2.137 292 G HA2 -0.207 3.754 3.960 0.003 0.000 0.237 292 G HA3 -0.207 3.754 3.960 0.003 0.000 0.237 292 G C 0.324 175.178 174.900 -0.077 0.000 1.002 292 G CA 0.617 45.709 45.100 -0.012 0.000 0.702 292 G HN 1.120 nan 8.290 nan 0.000 0.515 293 S N -0.313 115.199 115.700 -0.312 0.000 2.565 293 S HA 0.615 5.086 4.470 0.003 0.000 0.274 293 S C 1.428 175.684 174.600 -0.573 0.000 1.309 293 S CA 1.008 59.007 58.200 -0.335 0.000 1.043 293 S CB 1.004 64.028 63.200 -0.292 0.000 0.939 293 S HN 1.229 nan 8.310 nan 0.000 0.504 294 T N 1.008 115.449 114.554 -0.188 0.000 3.200 294 T HA 0.289 4.640 4.350 0.003 0.000 0.284 294 T C 0.019 174.779 174.700 0.099 0.000 1.009 294 T CA -0.571 61.440 62.100 -0.148 0.000 0.907 294 T CB -0.330 68.477 68.868 -0.102 0.000 1.120 294 T HN 0.448 nan 8.240 nan 0.000 0.534 295 N N 1.453 120.293 118.700 0.234 0.000 2.462 295 N HA 0.353 5.095 4.740 0.003 0.000 0.242 295 N C 1.433 177.144 175.510 0.333 0.000 1.010 295 N CA -0.033 53.160 53.050 0.239 0.000 0.939 295 N CB 1.294 39.883 38.487 0.170 0.000 1.127 295 N HN 0.384 nan 8.380 nan 0.000 0.509 296 G N 3.090 112.012 108.800 0.203 0.000 2.470 296 G HA2 -0.240 3.721 3.960 0.003 0.000 0.220 296 G HA3 -0.240 3.721 3.960 0.003 0.000 0.220 296 G C 1.301 176.104 174.900 -0.162 0.000 1.121 296 G CA 0.269 45.350 45.100 -0.030 0.000 0.766 296 G HN 0.572 nan 8.290 nan 0.000 0.553 297 N N 1.353 120.030 118.700 -0.038 0.000 2.289 297 N HA -0.095 4.646 4.740 0.003 0.000 0.184 297 N C 1.409 176.882 175.510 -0.063 0.000 1.016 297 N CA 1.233 54.248 53.050 -0.058 0.000 0.872 297 N CB -0.188 38.328 38.487 0.047 0.000 0.973 297 N HN 0.231 nan 8.380 nan 0.000 0.433 298 D N 0.847 121.238 120.400 -0.016 0.000 2.178 298 D HA -0.051 4.590 4.640 0.003 0.000 0.201 298 D C 2.120 178.316 176.300 -0.174 0.000 0.980 298 D CA 0.448 54.443 54.000 -0.010 0.000 0.842 298 D CB -0.098 40.811 40.800 0.182 0.000 0.948 298 D HN 0.285 nan 8.370 nan 0.000 0.472 299 L N -0.165 120.826 121.223 -0.387 0.000 2.127 299 L HA 0.001 4.343 4.340 0.003 0.000 0.203 299 L C 2.431 179.142 176.870 -0.265 0.000 1.080 299 L CA 0.361 54.935 54.840 -0.443 0.000 0.768 299 L CB -0.230 41.407 42.059 -0.703 0.000 0.924 299 L HN 0.005 nan 8.230 nan 0.000 0.444 300 L N 0.017 121.094 121.223 -0.242 0.000 2.046 300 L HA -0.192 4.150 4.340 0.003 0.000 0.208 300 L C 2.833 179.630 176.870 -0.121 0.000 1.077 300 L CA 1.190 55.920 54.840 -0.182 0.000 0.747 300 L CB -0.826 41.106 42.059 -0.212 0.000 0.896 300 L HN 0.236 nan 8.230 nan 0.000 0.432 301 A N -0.024 122.736 122.820 -0.100 0.000 2.139 301 A HA -0.200 4.121 4.320 0.003 0.000 0.221 301 A C 1.899 179.445 177.584 -0.063 0.000 1.159 301 A CA 1.562 53.562 52.037 -0.061 0.000 0.662 301 A CB -0.351 18.627 19.000 -0.036 0.000 0.796 301 A HN 0.388 nan 8.150 nan 0.000 0.463 302 K N 0.004 120.352 120.400 -0.088 0.000 2.576 302 K HA 0.139 4.460 4.320 0.003 0.000 0.209 302 K C -0.303 176.246 176.600 -0.085 0.000 1.049 302 K CA -0.274 55.964 56.287 -0.081 0.000 1.140 302 K CB 0.153 32.598 32.500 -0.091 0.000 0.871 302 K HN 0.391 nan 8.250 nan 0.000 0.479 303 N N 0.862 119.513 118.700 -0.081 0.000 2.702 303 N HA -0.180 4.562 4.740 0.003 0.000 0.255 303 N C -0.974 174.487 175.510 -0.082 0.000 0.983 303 N CA 0.689 53.695 53.050 -0.074 0.000 0.768 303 N CB -0.941 37.514 38.487 -0.053 0.000 0.918 303 N HN -0.012 nan 8.380 nan 0.000 0.540 304 V N 0.961 120.808 119.914 -0.112 0.000 2.347 304 V HA 0.234 4.355 4.120 0.003 0.000 0.280 304 V C 1.311 177.335 176.094 -0.117 0.000 1.021 304 V CA -0.398 61.835 62.300 -0.113 0.000 0.847 304 V CB 1.809 33.537 31.823 -0.158 0.000 0.990 304 V HN 0.190 nan 8.190 nan 0.000 0.444 305 R N 3.457 123.911 120.500 -0.076 0.000 2.546 305 R HA 0.354 4.695 4.340 0.003 0.000 0.320 305 R C 1.430 177.687 176.300 -0.071 0.000 1.021 305 R CA -0.122 55.932 56.100 -0.076 0.000 1.088 305 R CB 0.295 30.557 30.300 -0.062 0.000 1.278 305 R HN 0.660 nan 8.270 nan 0.000 0.557 306 I N -0.271 120.262 120.570 -0.061 0.000 2.143 306 I HA -0.307 3.864 4.170 0.003 0.000 0.245 306 I C 1.168 177.122 176.117 -0.272 0.000 1.068 306 I CA 2.046 63.261 61.300 -0.140 0.000 1.326 306 I CB -0.042 37.912 38.000 -0.077 0.000 1.028 306 I HN 0.320 nan 8.210 nan 0.000 0.412 307 W N 0.329 121.549 121.300 -0.133 0.000 3.127 307 W HA 0.092 4.755 4.660 0.005 0.000 0.344 307 W C 2.258 178.731 176.519 -0.077 0.000 1.151 307 W CA 0.019 57.310 57.345 -0.090 0.000 1.765 307 W CB 0.024 29.416 29.460 -0.114 0.000 1.085 307 W HN 0.132 nan 8.180 nan 0.000 0.596 308 E N 1.100 121.333 120.200 0.054 0.000 2.051 308 E HA -0.204 4.147 4.350 0.003 0.000 0.192 308 E C 1.702 178.379 176.600 0.128 0.000 0.991 308 E CA 1.695 58.132 56.400 0.062 0.000 0.799 308 E CB -0.786 28.899 29.700 -0.025 0.000 0.748 308 E HN 0.279 nan 8.360 nan 0.000 0.449 309 L N 0.159 121.382 121.223 0.000 0.000 2.127 309 L HA -0.153 4.188 4.340 0.003 0.000 0.211 309 L C 1.514 178.274 176.870 -0.183 0.000 1.089 309 L CA 1.781 56.582 54.840 -0.066 0.000 0.757 309 L CB -0.545 41.431 42.059 -0.137 0.000 0.899 309 L HN 0.257 nan 8.230 nan 0.000 0.434 310 N N -0.849 117.727 118.700 -0.207 0.000 2.336 310 N HA 0.026 4.768 4.740 0.003 0.000 0.189 310 N C 1.364 176.899 175.510 0.042 0.000 1.113 310 N CA 0.381 53.179 53.050 -0.420 0.000 0.858 310 N CB 0.481 38.794 38.487 -0.289 0.000 0.970 310 N HN 0.219 nan 8.380 nan 0.000 0.471 311 G N -0.337 108.583 108.800 0.200 0.000 3.324 311 G HA2 0.118 4.079 3.960 0.003 0.000 0.251 311 G HA3 0.118 4.079 3.960 0.003 0.000 0.251 311 G C 0.382 175.240 174.900 -0.070 0.000 1.072 311 G CA -0.331 44.907 45.100 0.230 0.000 0.787 311 G HN 0.070 nan 8.290 nan 0.000 0.537 312 R N -0.021 120.499 120.500 0.033 0.000 2.594 312 R HA 0.278 4.620 4.340 0.003 0.000 0.272 312 R C 1.625 177.953 176.300 0.047 0.000 1.074 312 R CA -0.609 55.480 56.100 -0.019 0.000 1.105 312 R CB 0.840 31.193 30.300 0.089 0.000 1.008 312 R HN 0.061 nan 8.270 nan 0.000 0.472 313 R N 2.186 122.685 120.500 -0.003 0.000 2.112 313 R HA -0.233 4.109 4.340 0.003 0.000 0.242 313 R C 1.298 177.644 176.300 0.077 0.000 1.137 313 R CA 2.731 58.850 56.100 0.032 0.000 0.944 313 R CB -0.563 29.746 30.300 0.016 0.000 0.857 313 R HN 0.852 nan 8.270 nan 0.000 0.435 314 D N -1.025 119.427 120.400 0.087 0.000 2.123 314 D HA -0.222 4.419 4.640 0.003 0.000 0.196 314 D C 1.848 178.223 176.300 0.126 0.000 0.992 314 D CA 1.438 55.493 54.000 0.091 0.000 0.833 314 D CB -0.699 40.154 40.800 0.089 0.000 0.954 314 D HN 0.387 nan 8.370 nan 0.000 0.455 315 F N 0.550 120.529 119.950 0.049 0.000 2.206 315 F HA 0.115 4.644 4.527 0.002 0.000 0.298 315 F C 2.036 177.908 175.800 0.120 0.000 1.090 315 F CA 0.812 58.858 58.000 0.076 0.000 1.323 315 F CB -0.048 39.001 39.000 0.081 0.000 1.028 315 F HN -0.086 nan 8.300 nan 0.000 0.492 316 L N -0.000 121.372 121.223 0.250 0.000 1.994 316 L HA -0.238 4.103 4.340 0.003 0.000 0.208 316 L C 2.200 179.142 176.870 0.119 0.000 1.071 316 L CA 1.558 56.547 54.840 0.247 0.000 0.745 316 L CB -0.809 41.388 42.059 0.230 0.000 0.892 316 L HN 0.065 nan 8.230 nan 0.000 0.431 317 D N 0.461 120.893 120.400 0.053 0.000 2.104 317 D HA -0.199 4.442 4.640 0.003 0.000 0.194 317 D C 2.388 178.642 176.300 -0.077 0.000 0.994 317 D CA 1.930 55.926 54.000 -0.007 0.000 0.830 317 D CB -0.181 40.621 40.800 0.003 0.000 0.959 317 D HN 0.279 nan 8.370 nan 0.000 0.452 318 K N 1.072 121.411 120.400 -0.102 0.000 2.280 318 K HA -0.079 4.243 4.320 0.003 0.000 0.202 318 K C 1.552 178.020 176.600 -0.220 0.000 1.047 318 K CA 1.131 57.328 56.287 -0.150 0.000 0.942 318 K CB -0.634 31.775 32.500 -0.152 0.000 0.739 318 K HN 0.211 nan 8.250 nan 0.000 0.457 319 N N -1.027 117.507 118.700 -0.275 0.000 2.238 319 N HA 0.169 4.911 4.740 0.003 0.000 0.222 319 N C 0.840 176.047 175.510 -0.506 0.000 1.133 319 N CA 0.684 53.550 53.050 -0.307 0.000 0.854 319 N CB 1.226 39.565 38.487 -0.247 0.000 1.041 319 N HN 0.564 nan 8.380 nan 0.000 0.510 320 G N 0.959 109.524 108.800 -0.392 0.000 2.175 320 G HA2 -0.262 3.699 3.960 0.003 0.000 0.244 320 G HA3 -0.262 3.699 3.960 0.003 0.000 0.244 320 G C -0.069 174.559 174.900 -0.453 0.000 0.982 320 G CA -0.410 44.424 45.100 -0.442 0.000 0.641 320 G HN 0.279 nan 8.290 nan 0.000 0.527 321 F N 2.087 122.009 119.950 -0.047 0.000 2.640 321 F HA 0.492 5.021 4.527 0.003 0.000 0.354 321 F C 1.726 177.521 175.800 -0.009 0.000 1.213 321 F CA 0.655 58.644 58.000 -0.018 0.000 1.314 321 F CB 0.494 39.495 39.000 0.001 0.000 1.679 321 F HN 0.075 nan 8.300 nan 0.000 0.622 322 T N -0.781 113.813 114.554 0.066 0.000 2.978 322 T HA -0.083 4.268 4.350 0.003 0.000 0.262 322 T C 1.267 175.999 174.700 0.052 0.000 1.063 322 T CA 1.165 63.288 62.100 0.039 0.000 1.140 322 T CB -0.055 68.807 68.868 -0.010 0.000 0.886 322 T HN 0.222 nan 8.240 nan 0.000 0.470 323 D N 0.753 121.190 120.400 0.062 0.000 2.328 323 D HA 0.179 4.820 4.640 0.003 0.000 0.221 323 D C 0.703 177.048 176.300 0.075 0.000 1.072 323 D CA 0.083 54.117 54.000 0.056 0.000 0.850 323 D CB 0.103 40.929 40.800 0.043 0.000 0.922 323 D HN 0.267 nan 8.370 nan 0.000 0.516 324 R N 0.961 121.525 120.500 0.107 0.000 2.457 324 R HA 0.226 4.567 4.340 0.003 0.000 0.284 324 R C 0.167 176.509 176.300 0.071 0.000 1.024 324 R CA -0.503 55.657 56.100 0.100 0.000 1.025 324 R CB 1.077 31.458 30.300 0.134 0.000 1.063 324 R HN -0.089 nan 8.270 nan 0.000 0.493 325 E N 1.678 121.913 120.200 0.058 0.000 2.404 325 E HA -0.070 4.282 4.350 0.003 0.000 0.261 325 E C -0.764 175.852 176.600 0.027 0.000 1.074 325 E CA -0.017 56.416 56.400 0.054 0.000 0.917 325 E CB 0.737 30.486 29.700 0.082 0.000 0.965 325 E HN 0.515 nan 8.360 nan 0.000 0.433 326 E N 1.898 122.097 120.200 -0.002 0.000 2.414 326 E HA -0.119 4.233 4.350 0.003 0.000 0.263 326 E C -0.547 175.998 176.600 -0.092 0.000 1.000 326 E CA 0.007 56.331 56.400 -0.127 0.000 0.914 326 E CB 0.191 29.789 29.700 -0.171 0.000 0.948 326 E HN 0.586 nan 8.360 nan 0.000 0.444 327 H N 1.280 120.394 119.070 0.074 0.000 3.047 327 H HA -0.206 4.351 4.556 0.002 0.000 0.263 327 H C -0.557 174.800 175.328 0.048 0.000 1.168 327 H CA 1.155 57.243 56.048 0.067 0.000 1.152 327 H CB -1.389 28.408 29.762 0.058 0.000 1.278 327 H HN 0.530 nan 8.280 nan 0.000 0.339 328 D N 1.022 121.475 120.400 0.088 0.000 2.365 328 D HA 0.183 4.825 4.640 0.003 0.000 0.237 328 D C 1.183 177.476 176.300 -0.011 0.000 1.190 328 D CA -0.353 53.671 54.000 0.040 0.000 0.867 328 D CB 0.332 41.143 40.800 0.019 0.000 1.050 328 D HN 0.331 nan 8.370 nan 0.000 0.491 329 L N 3.267 124.467 121.223 -0.038 0.000 2.611 329 L HA 0.263 4.605 4.340 0.003 0.000 0.229 329 L C 1.521 178.195 176.870 -0.328 0.000 1.137 329 L CA 0.147 54.916 54.840 -0.117 0.000 0.901 329 L CB -0.560 41.449 42.059 -0.084 0.000 1.098 329 L HN 0.646 nan 8.230 nan 0.000 0.456 330 G N 1.282 109.823 108.800 -0.431 0.000 2.741 330 G HA2 -0.212 3.749 3.960 0.003 0.000 0.222 330 G HA3 -0.212 3.749 3.960 0.003 0.000 0.222 330 G C -2.538 171.596 174.900 -1.277 0.000 1.364 330 G CA -0.505 44.065 45.100 -0.884 0.000 0.866 330 G HN 0.056 nan 8.290 nan 0.000 0.555 331 P HA 0.288 nan 4.420 nan 0.000 0.218 331 P C 0.990 177.954 177.300 -0.561 0.000 1.793 331 P CA -0.116 62.234 63.100 -1.250 0.000 0.941 331 P CB -0.869 30.027 31.700 -1.341 0.000 1.919 332 I N -3.149 117.126 120.570 -0.491 0.000 3.394 332 I HA 0.073 4.244 4.170 0.003 0.000 0.264 332 I C 1.444 177.356 176.117 -0.342 0.000 1.184 332 I CA -0.632 60.422 61.300 -0.409 0.000 0.890 332 I CB -0.304 37.484 38.000 -0.354 0.000 1.619 332 I HN -0.078 nan 8.210 nan 0.000 0.820 333 Y N 1.767 121.850 120.300 -0.362 0.000 2.066 333 Y HA -0.351 4.200 4.550 0.002 0.000 0.235 333 Y C 2.657 178.107 175.900 -0.750 0.000 1.262 333 Y CA 2.680 60.398 58.100 -0.637 0.000 1.032 333 Y CB -1.800 35.913 38.460 -1.244 0.000 0.832 333 Y HN 0.789 nan 8.280 nan 0.000 0.520 334 G N -1.380 107.097 108.800 -0.538 0.000 2.446 334 G HA2 -0.331 3.631 3.960 0.003 0.000 0.217 334 G HA3 -0.331 3.631 3.960 0.003 0.000 0.217 334 G C 1.600 176.430 174.900 -0.117 0.000 1.168 334 G CA 1.041 45.887 45.100 -0.422 0.000 0.771 334 G HN 0.449 nan 8.290 nan 0.000 0.551 335 F N 1.294 121.111 119.950 -0.221 0.000 2.126 335 F HA -0.128 4.401 4.527 0.003 0.000 0.299 335 F C 2.928 178.723 175.800 -0.009 0.000 1.096 335 F CA 2.020 59.965 58.000 -0.092 0.000 1.255 335 F CB 0.015 38.865 39.000 -0.250 0.000 0.997 335 F HN 0.087 nan 8.300 nan 0.000 0.479 336 Q N -0.599 119.262 119.800 0.101 0.000 2.119 336 Q HA -0.198 4.144 4.340 0.003 0.000 0.201 336 Q C 2.051 178.242 176.000 0.317 0.000 0.972 336 Q CA 1.511 57.410 55.803 0.161 0.000 0.847 336 Q CB -1.016 27.851 28.738 0.215 0.000 0.903 336 Q HN 0.554 nan 8.270 nan 0.000 0.433 337 W N 1.026 122.343 121.300 0.029 0.000 2.374 337 W HA -0.079 4.582 4.660 0.001 0.000 0.288 337 W C 1.909 178.382 176.519 -0.077 0.000 1.218 337 W CA 0.679 58.043 57.345 0.032 0.000 1.245 337 W CB -0.138 29.374 29.460 0.088 0.000 1.126 337 W HN 0.149 nan 8.180 nan 0.000 0.545 338 R N -2.064 118.440 120.500 0.007 0.000 2.221 338 R HA 0.109 4.451 4.340 0.003 0.000 0.195 338 R C 0.578 176.481 176.300 -0.663 0.000 0.956 338 R CA 0.792 56.679 56.100 -0.356 0.000 1.064 338 R CB -0.546 29.442 30.300 -0.521 0.000 1.049 338 R HN 0.272 nan 8.270 nan 0.000 0.534 339 H N -0.803 118.081 119.070 -0.310 0.000 2.637 339 H HA 0.180 4.736 4.556 0.000 0.000 0.245 339 H C -0.580 174.476 175.328 -0.454 0.000 1.190 339 H CA -0.772 54.989 56.048 -0.479 0.000 0.934 339 H CB -0.270 28.935 29.762 -0.929 0.000 1.950 339 H HN -0.037 nan 8.280 nan 0.000 0.614 340 F N 1.886 121.696 119.950 -0.233 0.000 2.604 340 F HA 0.162 4.690 4.527 0.001 0.000 0.393 340 F C 1.500 177.272 175.800 -0.046 0.000 1.043 340 F CA 2.042 59.980 58.000 -0.104 0.000 1.227 340 F CB 0.511 39.487 39.000 -0.039 0.000 1.016 340 F HN 0.539 nan 8.300 nan 0.000 0.556 341 G N 3.356 112.107 108.800 -0.082 0.000 2.225 341 G HA2 -0.226 3.735 3.960 0.003 0.000 0.254 341 G HA3 -0.226 3.735 3.960 0.003 0.000 0.254 341 G C 0.329 175.290 174.900 0.102 0.000 0.988 341 G CA -0.048 45.108 45.100 0.092 0.000 0.625 341 G HN 1.340 nan 8.290 nan 0.000 0.527 342 A N 0.246 123.121 122.820 0.091 0.000 2.448 342 A HA 0.502 4.823 4.320 0.003 0.000 0.239 342 A C 0.553 178.305 177.584 0.280 0.000 1.080 342 A CA 0.881 53.023 52.037 0.174 0.000 0.779 342 A CB 0.231 19.298 19.000 0.111 0.000 1.026 342 A HN 0.660 nan 8.150 nan 0.000 0.499 343 E N 0.419 120.769 120.200 0.250 0.000 2.223 343 E HA 0.211 4.562 4.350 0.003 0.000 0.282 343 E C -1.355 175.398 176.600 0.256 0.000 1.046 343 E CA -0.258 56.263 56.400 0.203 0.000 0.857 343 E CB 0.364 30.147 29.700 0.139 0.000 1.055 343 E HN 0.549 nan 8.360 nan 0.000 0.409 344 Y N 5.146 125.417 120.300 -0.048 0.000 2.402 344 Y HA 0.091 4.642 4.550 0.003 0.000 0.333 344 Y C 0.157 176.045 175.900 -0.021 0.000 1.076 344 Y CA 0.262 58.219 58.100 -0.238 0.000 1.299 344 Y CB 0.507 38.604 38.460 -0.604 0.000 1.197 344 Y HN 0.614 nan 8.280 nan 0.000 0.517 345 L N 3.264 124.260 121.223 -0.379 0.000 2.630 345 L HA 0.273 4.614 4.340 0.003 0.000 0.180 345 L C -0.268 176.307 176.870 -0.493 0.000 1.221 345 L CA 0.298 54.967 54.840 -0.286 0.000 0.853 345 L CB 0.125 42.087 42.059 -0.160 0.000 1.172 345 L HN 0.670 nan 8.230 nan 0.000 0.508 346 D N -2.343 117.706 120.400 -0.585 0.000 2.752 346 D HA 0.189 4.830 4.640 0.003 0.000 0.313 346 D C 0.478 176.524 176.300 -0.425 0.000 1.225 346 D CA -0.662 53.036 54.000 -0.503 0.000 0.976 346 D CB 0.606 41.304 40.800 -0.170 0.000 1.443 346 D HN 0.173 nan 8.370 nan 0.000 0.515 347 M N -0.842 118.630 119.600 -0.214 0.000 2.557 347 M HA 0.059 4.541 4.480 0.003 0.000 0.259 347 M C 0.259 176.446 176.300 -0.188 0.000 1.086 347 M CA 1.050 56.284 55.300 -0.109 0.000 1.096 347 M CB -0.258 32.260 32.600 -0.136 0.000 1.424 347 M HN 0.311 nan 8.290 nan 0.000 0.488 348 H N 1.005 120.062 119.070 -0.022 0.000 2.562 348 H HA 0.428 4.985 4.556 0.002 0.000 0.267 348 H C 0.849 176.090 175.328 -0.146 0.000 0.959 348 H CA 0.428 56.447 56.048 -0.049 0.000 1.204 348 H CB -0.272 29.462 29.762 -0.046 0.000 1.430 348 H HN 0.501 nan 8.280 nan 0.000 0.545 349 A N 1.960 124.668 122.820 -0.187 0.000 2.531 349 A HA 0.001 4.322 4.320 0.003 0.000 0.236 349 A C 0.027 177.203 177.584 -0.680 0.000 1.062 349 A CA -0.131 51.617 52.037 -0.482 0.000 0.760 349 A CB -0.080 18.483 19.000 -0.728 0.000 0.995 349 A HN 0.261 nan 8.150 nan 0.000 0.501 350 D N 0.750 120.839 120.400 -0.517 0.000 2.312 350 D HA 0.339 4.980 4.640 0.003 0.000 0.252 350 D C -0.247 175.740 176.300 -0.522 0.000 1.150 350 D CA 0.270 54.048 54.000 -0.370 0.000 0.870 350 D CB 0.217 40.915 40.800 -0.171 0.000 1.153 350 D HN 0.420 nan 8.370 nan 0.000 0.457 351 Y N 1.226 121.448 120.300 -0.131 0.000 2.453 351 Y HA 0.198 4.749 4.550 0.002 0.000 0.247 351 Y C 1.117 176.959 175.900 -0.098 0.000 1.124 351 Y CA -0.371 57.582 58.100 -0.245 0.000 1.243 351 Y CB -0.141 37.903 38.460 -0.694 0.000 1.213 351 Y HN 0.265 nan 8.280 nan 0.000 0.523 352 T N 1.188 115.833 114.554 0.152 0.000 2.781 352 T HA 0.123 4.474 4.350 0.003 0.000 0.270 352 T C 1.420 176.216 174.700 0.159 0.000 1.022 352 T CA 2.010 64.231 62.100 0.202 0.000 1.144 352 T CB -0.207 68.729 68.868 0.114 0.000 1.039 352 T HN 0.844 nan 8.240 nan 0.000 0.494 353 G N 3.304 112.202 108.800 0.163 0.000 2.328 353 G HA2 -0.293 3.668 3.960 0.003 0.000 0.256 353 G HA3 -0.293 3.668 3.960 0.003 0.000 0.256 353 G C 0.158 175.136 174.900 0.129 0.000 1.014 353 G CA 0.652 45.820 45.100 0.114 0.000 0.620 353 G HN 0.702 nan 8.290 nan 0.000 0.530 354 K N 0.693 121.205 120.400 0.186 0.000 2.118 354 K HA 0.574 4.896 4.320 0.003 0.000 0.267 354 K C 0.988 177.696 176.600 0.179 0.000 0.991 354 K CA 0.399 56.788 56.287 0.170 0.000 0.916 354 K CB 1.285 33.894 32.500 0.182 0.000 1.041 354 K HN 1.466 nan 8.250 nan 0.000 0.455 355 G N 1.484 110.355 108.800 0.119 0.000 2.693 355 G HA2 -0.259 3.702 3.960 0.003 0.000 0.226 355 G HA3 -0.259 3.702 3.960 0.003 0.000 0.226 355 G C -0.650 174.295 174.900 0.074 0.000 1.354 355 G CA -0.816 44.342 45.100 0.096 0.000 0.873 355 G HN 0.525 nan 8.290 nan 0.000 0.562 356 I N 0.753 121.370 120.570 0.078 0.000 2.330 356 I HA 0.239 4.410 4.170 0.003 0.000 0.289 356 I C -0.368 175.736 176.117 -0.022 0.000 1.001 356 I CA -0.482 60.833 61.300 0.025 0.000 1.193 356 I CB 1.727 39.729 38.000 0.005 0.000 1.345 356 I HN 0.460 nan 8.210 nan 0.000 0.461 357 D N 6.551 126.917 120.400 -0.057 0.000 2.508 357 D HA 0.057 4.698 4.640 0.003 0.000 0.224 357 D C 1.106 177.370 176.300 -0.061 0.000 1.171 357 D CA 0.204 54.152 54.000 -0.087 0.000 1.006 357 D CB 0.612 41.357 40.800 -0.093 0.000 1.073 357 D HN 0.510 nan 8.370 nan 0.000 0.513 358 Q N 1.242 121.007 119.800 -0.057 0.000 2.135 358 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 358 Q C 1.731 177.680 176.000 -0.085 0.000 0.981 358 Q CA 0.917 56.662 55.803 -0.096 0.000 0.856 358 Q CB 0.166 28.826 28.738 -0.130 0.000 0.902 358 Q HN 0.413 nan 8.270 nan 0.000 0.425 359 L N 0.636 121.841 121.223 -0.030 0.000 2.027 359 L HA -0.086 4.256 4.340 0.003 0.000 0.206 359 L C 2.195 179.068 176.870 0.005 0.000 1.074 359 L CA 2.018 56.860 54.840 0.003 0.000 0.745 359 L CB -0.841 41.283 42.059 0.108 0.000 0.898 359 L HN 0.111 nan 8.230 nan 0.000 0.433 360 A N -0.737 122.083 122.820 -0.001 0.000 1.877 360 A HA -0.227 4.095 4.320 0.003 0.000 0.216 360 A C 2.179 179.749 177.584 -0.024 0.000 1.186 360 A CA 1.903 53.935 52.037 -0.008 0.000 0.620 360 A CB -0.675 18.318 19.000 -0.012 0.000 0.822 360 A HN 0.602 nan 8.150 nan 0.000 0.443 361 E N -0.515 119.663 120.200 -0.037 0.000 2.072 361 E HA -0.146 4.205 4.350 0.003 0.000 0.191 361 E C 1.927 178.499 176.600 -0.047 0.000 0.985 361 E CA 1.084 57.458 56.400 -0.044 0.000 0.801 361 E CB -0.227 29.439 29.700 -0.057 0.000 0.750 361 E HN 0.524 nan 8.360 nan 0.000 0.452 362 I N 1.145 121.685 120.570 -0.051 0.000 2.252 362 I HA -0.217 3.955 4.170 0.003 0.000 0.245 362 I C 2.427 178.517 176.117 -0.045 0.000 1.102 362 I CA 1.064 62.342 61.300 -0.036 0.000 1.385 362 I CB -0.866 37.128 38.000 -0.010 0.000 1.064 362 I HN 0.142 nan 8.210 nan 0.000 0.414 363 I N 0.752 121.293 120.570 -0.049 0.000 2.163 363 I HA -0.367 3.805 4.170 0.003 0.000 0.243 363 I C 2.491 178.571 176.117 -0.062 0.000 1.085 363 I CA 1.472 62.727 61.300 -0.075 0.000 1.347 363 I CB -0.415 37.559 38.000 -0.043 0.000 1.044 363 I HN 0.367 nan 8.210 nan 0.000 0.408 364 N N 0.735 119.409 118.700 -0.043 0.000 2.120 364 N HA -0.194 4.548 4.740 0.003 0.000 0.188 364 N C 2.031 177.517 175.510 -0.040 0.000 1.024 364 N CA 1.277 54.304 53.050 -0.038 0.000 0.852 364 N CB 0.042 38.511 38.487 -0.030 0.000 1.003 364 N HN 0.311 nan 8.380 nan 0.000 0.424 365 R N 0.516 120.991 120.500 -0.041 0.000 2.105 365 R HA -0.062 4.279 4.340 0.003 0.000 0.239 365 R C 2.347 178.621 176.300 -0.043 0.000 1.135 365 R CA 0.969 57.047 56.100 -0.037 0.000 0.967 365 R CB -0.245 30.035 30.300 -0.033 0.000 0.861 365 R HN 0.323 nan 8.270 nan 0.000 0.442 366 I N 0.912 121.446 120.570 -0.059 0.000 2.226 366 I HA -0.306 3.866 4.170 0.003 0.000 0.245 366 I C 2.113 178.191 176.117 -0.066 0.000 1.100 366 I CA 1.518 62.773 61.300 -0.076 0.000 1.374 366 I CB -0.191 37.729 38.000 -0.134 0.000 1.057 366 I HN 0.134 nan 8.210 nan 0.000 0.413 367 K N 0.108 120.472 120.400 -0.060 0.000 2.025 367 K HA -0.114 4.207 4.320 0.003 0.000 0.207 367 K C 2.113 178.690 176.600 -0.038 0.000 1.049 367 K CA 1.906 58.165 56.287 -0.047 0.000 0.933 367 K CB -0.308 32.167 32.500 -0.041 0.000 0.714 367 K HN 0.272 nan 8.250 nan 0.000 0.438 368 T N 0.452 114.985 114.554 -0.035 0.000 2.812 368 T HA -0.082 4.269 4.350 0.003 0.000 0.264 368 T C 0.693 175.375 174.700 -0.029 0.000 1.042 368 T CA 1.065 63.148 62.100 -0.029 0.000 1.140 368 T CB -0.069 68.784 68.868 -0.026 0.000 0.870 368 T HN 0.090 nan 8.240 nan 0.000 0.445 369 N N 0.879 119.560 118.700 -0.033 0.000 2.685 369 N HA 0.225 4.967 4.740 0.003 0.000 0.252 369 N C -2.482 173.003 175.510 -0.040 0.000 1.261 369 N CA -1.900 51.130 53.050 -0.032 0.000 0.768 369 N CB 1.576 40.048 38.487 -0.026 0.000 1.304 369 N HN -0.065 nan 8.380 nan 0.000 0.536 370 P HA 0.018 nan 4.420 nan 0.000 0.226 370 P C 0.053 177.298 177.300 -0.091 0.000 1.153 370 P CA 0.733 63.791 63.100 -0.071 0.000 0.777 370 P CB 0.456 32.108 31.700 -0.080 0.000 0.794 371 N N 0.106 118.763 118.700 -0.073 0.000 2.322 371 N HA -0.007 4.734 4.740 0.003 0.000 0.194 371 N C 0.398 175.887 175.510 -0.034 0.000 1.126 371 N CA 0.202 53.208 53.050 -0.073 0.000 0.845 371 N CB -0.285 38.169 38.487 -0.056 0.000 0.976 371 N HN 0.234 nan 8.380 nan 0.000 0.475 372 D N 0.932 121.318 120.400 -0.024 0.000 2.424 372 D HA 0.003 4.645 4.640 0.003 0.000 0.244 372 D C 0.324 176.636 176.300 0.019 0.000 1.134 372 D CA 0.119 54.116 54.000 -0.004 0.000 0.881 372 D CB 0.867 41.661 40.800 -0.009 0.000 1.191 372 D HN -0.044 nan 8.370 nan 0.000 0.445 373 R N 2.334 122.853 120.500 0.032 0.000 2.609 373 R HA 0.227 4.569 4.340 0.003 0.000 0.326 373 R C 0.166 176.498 176.300 0.053 0.000 1.090 373 R CA -0.007 56.130 56.100 0.062 0.000 1.072 373 R CB 0.381 30.719 30.300 0.063 0.000 1.330 373 R HN 0.302 nan 8.270 nan 0.000 0.572 374 R N 0.039 120.558 120.500 0.031 0.000 2.559 374 R HA 0.180 4.521 4.340 0.003 0.000 0.448 374 R C -0.715 175.570 176.300 -0.026 0.000 0.953 374 R CA -0.250 55.852 56.100 0.002 0.000 1.086 374 R CB 0.603 30.898 30.300 -0.008 0.000 1.491 374 R HN 0.025 nan 8.270 nan 0.000 0.597 375 L N 2.304 123.529 121.223 0.004 0.000 2.423 375 L HA 0.407 4.749 4.340 0.003 0.000 0.249 375 L C -0.291 176.526 176.870 -0.089 0.000 1.276 375 L CA 0.149 54.998 54.840 0.015 0.000 1.199 375 L CB -0.129 42.011 42.059 0.134 0.000 1.407 375 L HN 0.150 nan 8.230 nan 0.000 0.410 376 I N 1.057 121.485 120.570 -0.238 0.000 2.465 376 I HA 0.388 4.559 4.170 0.003 0.000 0.291 376 I C -0.440 175.297 176.117 -0.633 0.000 1.014 376 I CA -0.806 60.183 61.300 -0.518 0.000 1.093 376 I CB 2.538 40.232 38.000 -0.510 0.000 1.267 376 I HN -0.057 nan 8.210 nan 0.000 0.431 377 V N 5.346 124.648 119.914 -1.021 0.000 2.384 377 V HA 0.306 4.428 4.120 0.003 0.000 0.287 377 V C -0.534 175.037 176.094 -0.873 0.000 1.020 377 V CA -0.532 61.178 62.300 -0.983 0.000 0.850 377 V CB 1.645 32.611 31.823 -1.427 0.000 0.987 377 V HN 0.862 nan 8.190 nan 0.000 0.436 378 C N 4.065 123.128 119.300 -0.395 0.000 2.322 378 C HA 0.520 4.982 4.460 0.003 0.000 0.324 378 C C 1.414 176.587 174.990 0.305 0.000 1.249 378 C CA -0.176 58.816 59.018 -0.042 0.000 1.453 378 C CB 0.956 28.745 27.740 0.081 0.000 2.145 378 C HN 0.939 nan 8.230 nan 0.000 0.466 379 S N 3.806 119.762 115.700 0.426 0.000 2.575 379 S HA 0.074 4.545 4.470 0.003 0.000 0.215 379 S C 0.468 175.262 174.600 0.323 0.000 0.966 379 S CA -0.265 58.181 58.200 0.410 0.000 0.911 379 S CB 0.010 63.453 63.200 0.405 0.000 0.780 379 S HN 0.890 nan 8.310 nan 0.000 0.514 380 W N 4.355 125.805 121.300 0.249 0.000 1.664 380 W HA 0.286 4.948 4.660 0.003 0.000 0.428 380 W C -0.484 176.150 176.519 0.192 0.000 0.726 380 W CA -0.674 56.776 57.345 0.175 0.000 1.774 380 W CB -0.510 29.054 29.460 0.174 0.000 1.801 380 W HN 0.069 nan 8.180 nan 0.000 0.243 381 N N 2.880 121.517 118.700 -0.104 0.000 2.439 381 N HA 0.009 4.751 4.740 0.003 0.000 0.243 381 N C 0.867 176.183 175.510 -0.324 0.000 1.088 381 N CA 0.118 53.057 53.050 -0.185 0.000 0.940 381 N CB 1.259 39.398 38.487 -0.579 0.000 1.180 381 N HN 0.117 nan 8.380 nan 0.000 0.505 382 V N 2.790 122.600 119.914 -0.173 0.000 2.490 382 V HA -0.192 3.930 4.120 0.003 0.000 0.250 382 V C 2.019 178.025 176.094 -0.148 0.000 1.061 382 V CA 1.588 63.779 62.300 -0.182 0.000 1.064 382 V CB -0.447 31.404 31.823 0.046 0.000 0.670 382 V HN 0.594 nan 8.190 nan 0.000 0.461 383 S N -0.335 115.301 115.700 -0.108 0.000 2.453 383 S HA -0.134 4.338 4.470 0.003 0.000 0.231 383 S C 1.461 175.982 174.600 -0.132 0.000 1.005 383 S CA 1.184 59.331 58.200 -0.088 0.000 0.949 383 S CB -0.205 62.963 63.200 -0.053 0.000 0.774 383 S HN 0.602 nan 8.310 nan 0.000 0.510 384 D N 0.663 120.936 120.400 -0.212 0.000 2.379 384 D HA 0.246 4.888 4.640 0.003 0.000 0.208 384 D C 1.612 177.761 176.300 -0.252 0.000 1.065 384 D CA -0.026 53.837 54.000 -0.228 0.000 0.848 384 D CB -0.058 40.572 40.800 -0.283 0.000 0.949 384 D HN 0.259 nan 8.370 nan 0.000 0.509 385 L N 1.210 122.255 121.223 -0.296 0.000 2.051 385 L HA -0.249 4.092 4.340 0.003 0.000 0.214 385 L C 2.408 179.190 176.870 -0.147 0.000 1.076 385 L CA 1.544 56.194 54.840 -0.317 0.000 0.758 385 L CB -0.566 41.260 42.059 -0.389 0.000 0.890 385 L HN 0.166 nan 8.230 nan 0.000 0.433 386 K N 0.545 120.897 120.400 -0.079 0.000 2.283 386 K HA -0.161 4.160 4.320 0.003 0.000 0.202 386 K C 1.639 178.335 176.600 0.158 0.000 1.048 386 K CA 1.200 57.501 56.287 0.022 0.000 0.948 386 K CB -0.126 32.369 32.500 -0.008 0.000 0.742 386 K HN 0.218 nan 8.250 nan 0.000 0.458 387 K N 0.455 120.888 120.400 0.056 0.000 2.444 387 K HA 0.186 4.507 4.320 0.003 0.000 0.193 387 K C 0.421 176.907 176.600 -0.191 0.000 1.024 387 K CA 0.225 56.557 56.287 0.076 0.000 1.077 387 K CB 0.159 32.614 32.500 -0.077 0.000 0.833 387 K HN 0.147 nan 8.250 nan 0.000 0.517 388 M N -0.030 119.464 119.600 -0.176 0.000 2.314 388 M HA 0.226 4.708 4.480 0.003 0.000 0.342 388 M C 1.232 177.363 176.300 -0.283 0.000 1.171 388 M CA -0.387 54.731 55.300 -0.303 0.000 1.098 388 M CB 1.516 33.977 32.600 -0.232 0.000 1.559 388 M HN 0.091 nan 8.290 nan 0.000 0.459 389 A N 4.048 126.687 122.820 -0.302 0.000 1.851 389 A HA 0.033 4.354 4.320 0.003 0.000 0.216 389 A C 0.776 178.517 177.584 0.261 0.000 1.195 389 A CA 1.341 53.364 52.037 -0.022 0.000 0.622 389 A CB -0.088 18.977 19.000 0.108 0.000 0.831 389 A HN 0.719 nan 8.150 nan 0.000 0.444 390 L N 0.084 121.442 121.223 0.224 0.000 2.408 390 L HA 0.375 4.717 4.340 0.003 0.000 0.268 390 L C -2.550 174.385 176.870 0.108 0.000 0.986 390 L CA -2.401 52.582 54.840 0.238 0.000 0.820 390 L CB 2.442 44.679 42.059 0.297 0.000 1.303 390 L HN 0.103 nan 8.230 nan 0.000 0.411 391 P HA 0.176 nan 4.420 nan 0.000 0.269 391 P C -2.672 174.674 177.300 0.076 0.000 1.215 391 P CA -1.250 61.834 63.100 -0.027 0.000 0.780 391 P CB -0.358 31.325 31.700 -0.028 0.000 0.898 392 P HA 0.144 nan 4.420 nan 0.000 0.275 392 P C 0.289 177.779 177.300 0.317 0.000 1.228 392 P CA -0.157 62.877 63.100 -0.109 0.000 0.786 392 P CB 0.452 31.879 31.700 -0.455 0.000 0.927 393 C N 0.167 119.718 119.300 0.418 0.000 2.541 393 C HA 0.023 4.484 4.460 0.003 0.000 0.284 393 C C 1.154 176.456 174.990 0.521 0.000 1.341 393 C CA 0.357 59.651 59.018 0.460 0.000 1.732 393 C CB -1.795 26.226 27.740 0.468 0.000 2.126 393 C HN 0.682 nan 8.230 nan 0.000 0.505 394 H N -0.786 118.655 119.070 0.618 0.000 3.008 394 H HA 0.349 4.907 4.556 0.002 0.000 0.268 394 H C 0.607 176.329 175.328 0.656 0.000 1.323 394 H CA -0.497 55.874 56.048 0.538 0.000 1.401 394 H CB -0.240 29.784 29.762 0.436 0.000 1.556 394 H HN 0.231 nan 8.280 nan 0.000 0.502 395 C N 2.718 122.376 119.300 0.596 0.000 2.464 395 C HA 0.121 4.582 4.460 0.003 0.000 0.278 395 C C 0.253 175.624 174.990 0.634 0.000 1.375 395 C CA 0.155 59.516 59.018 0.573 0.000 1.761 395 C CB -1.030 26.948 27.740 0.397 0.000 1.944 395 C HN 0.856 nan 8.230 nan 0.000 0.509 396 F N 0.683 120.866 119.950 0.388 0.000 2.688 396 F HA 0.481 5.010 4.527 0.004 0.000 0.332 396 F C -1.356 174.594 175.800 0.249 0.000 1.131 396 F CA -1.385 56.737 58.000 0.204 0.000 1.113 396 F CB 0.592 39.640 39.000 0.080 0.000 1.359 396 F HN 0.126 nan 8.300 nan 0.000 0.551 397 F N 3.126 122.938 119.950 -0.230 0.000 2.588 397 F HA 0.767 5.296 4.527 0.002 0.000 0.314 397 F C -1.382 174.163 175.800 -0.424 0.000 1.069 397 F CA -1.043 56.810 58.000 -0.246 0.000 0.931 397 F CB 1.831 40.671 39.000 -0.267 0.000 1.260 397 F HN 0.546 nan 8.300 nan 0.000 0.465 398 Q N 1.991 121.684 119.800 -0.178 0.000 2.323 398 Q HA 0.537 4.879 4.340 0.003 0.000 0.271 398 Q C -2.085 173.847 176.000 -0.113 0.000 1.048 398 Q CA -0.634 55.058 55.803 -0.185 0.000 0.792 398 Q CB 1.937 30.674 28.738 -0.001 0.000 1.280 398 Q HN 0.701 nan 8.270 nan 0.000 0.441 399 F N 2.159 122.173 119.950 0.106 0.000 2.408 399 F HA 0.565 5.093 4.527 0.003 0.000 0.325 399 F C -0.566 175.360 175.800 0.210 0.000 1.082 399 F CA -0.384 57.713 58.000 0.161 0.000 1.032 399 F CB 1.172 40.238 39.000 0.110 0.000 1.259 399 F HN 0.519 nan 8.300 nan 0.000 0.503 400 Y N 0.243 120.720 120.300 0.295 0.000 2.480 400 Y HA 0.627 5.178 4.550 0.003 0.000 0.329 400 Y C -2.046 173.930 175.900 0.127 0.000 1.127 400 Y CA -1.022 57.174 58.100 0.161 0.000 1.037 400 Y CB 1.360 39.895 38.460 0.125 0.000 1.320 400 Y HN 0.341 nan 8.280 nan 0.000 0.446 401 V N 4.874 124.524 119.914 -0.440 0.000 2.604 401 V HA 0.828 4.949 4.120 0.003 0.000 0.305 401 V C -0.858 174.879 176.094 -0.594 0.000 1.043 401 V CA -0.219 61.876 62.300 -0.342 0.000 0.888 401 V CB 1.645 33.356 31.823 -0.187 0.000 0.995 401 V HN 0.816 nan 8.190 nan 0.000 0.429 402 S N 2.312 117.857 115.700 -0.259 0.000 2.548 402 S HA 0.490 4.961 4.470 0.003 0.000 0.278 402 S C -0.460 174.132 174.600 -0.014 0.000 1.150 402 S CA -0.250 57.865 58.200 -0.141 0.000 0.907 402 S CB 1.944 65.124 63.200 -0.035 0.000 1.108 402 S HN 0.922 nan 8.310 nan 0.000 0.459 403 D N 1.564 121.958 120.400 -0.009 0.000 2.870 403 D HA -0.201 4.440 4.640 0.003 0.000 0.228 403 D C 0.338 176.645 176.300 0.012 0.000 1.147 403 D CA 1.558 55.566 54.000 0.014 0.000 0.757 403 D CB -1.327 39.497 40.800 0.040 0.000 1.091 403 D HN 1.062 nan 8.370 nan 0.000 0.429 404 N N -0.830 117.866 118.700 -0.008 0.000 2.741 404 N HA -0.223 4.519 4.740 0.003 0.000 0.250 404 N C -1.118 174.398 175.510 0.010 0.000 1.115 404 N CA 1.671 54.718 53.050 -0.005 0.000 0.724 404 N CB -0.335 38.153 38.487 0.002 0.000 1.090 404 N HN 0.497 nan 8.380 nan 0.000 0.558 405 K N 0.130 120.544 120.400 0.024 0.000 2.345 405 K HA 0.460 4.782 4.320 0.003 0.000 0.255 405 K C -0.860 175.786 176.600 0.076 0.000 0.934 405 K CA -0.956 55.365 56.287 0.057 0.000 0.801 405 K CB 2.044 34.595 32.500 0.084 0.000 1.137 405 K HN 0.030 nan 8.250 nan 0.000 0.424 406 L N 1.962 123.236 121.223 0.085 0.000 2.276 406 L HA 0.313 4.654 4.340 0.003 0.000 0.286 406 L C -0.697 176.311 176.870 0.230 0.000 1.061 406 L CA 0.499 55.414 54.840 0.125 0.000 0.807 406 L CB 1.305 43.392 42.059 0.046 0.000 1.177 406 L HN 0.542 nan 8.230 nan 0.000 0.429 407 S N 3.198 119.101 115.700 0.338 0.000 2.648 407 S HA 0.703 5.174 4.470 0.003 0.000 0.305 407 S C -1.327 173.543 174.600 0.450 0.000 1.094 407 S CA -0.600 57.814 58.200 0.357 0.000 0.983 407 S CB 1.704 65.095 63.200 0.318 0.000 1.101 407 S HN 0.815 nan 8.310 nan 0.000 0.514 408 C N 3.039 122.559 119.300 0.366 0.000 2.686 408 C HA 0.784 5.246 4.460 0.003 0.000 0.318 408 C C -0.960 174.151 174.990 0.201 0.000 1.160 408 C CA -0.645 58.544 59.018 0.284 0.000 1.396 408 C CB 0.670 28.595 27.740 0.309 0.000 1.924 408 C HN 0.985 nan 8.230 nan 0.000 0.471 409 M N 7.742 127.398 119.600 0.093 0.000 2.326 409 M HA 0.622 5.103 4.480 0.003 0.000 0.306 409 M C -1.387 174.967 176.300 0.090 0.000 1.054 409 M CA -0.360 54.958 55.300 0.030 0.000 0.922 409 M CB 1.672 34.277 32.600 0.008 0.000 1.632 409 M HN 0.814 nan 8.290 nan 0.000 0.436 410 M N 4.284 123.919 119.600 0.058 0.000 2.465 410 M HA 0.349 4.831 4.480 0.003 0.000 0.316 410 M C -1.988 174.403 176.300 0.151 0.000 1.121 410 M CA -0.310 55.038 55.300 0.081 0.000 0.934 410 M CB 1.781 34.238 32.600 -0.237 0.000 1.692 410 M HN 0.988 nan 8.290 nan 0.000 0.444 411 H N 2.901 122.075 119.070 0.174 0.000 2.541 411 H HA 0.385 4.942 4.556 0.003 0.000 0.316 411 H C -1.213 174.237 175.328 0.204 0.000 1.043 411 H CA -0.169 55.972 56.048 0.156 0.000 1.232 411 H CB 1.046 30.874 29.762 0.109 0.000 1.406 411 H HN 0.699 nan 8.280 nan 0.000 0.469 412 Q N 5.084 124.894 119.800 0.017 0.000 2.372 412 Q HA 0.164 4.506 4.340 0.003 0.000 0.259 412 Q C 0.966 176.984 176.000 0.030 0.000 0.993 412 Q CA -0.796 55.116 55.803 0.181 0.000 0.854 412 Q CB 0.805 29.727 28.738 0.307 0.000 1.231 412 Q HN 0.931 nan 8.270 nan 0.000 0.462 413 R N 1.311 121.939 120.500 0.213 0.000 2.115 413 R HA 0.072 4.414 4.340 0.003 0.000 0.226 413 R C 0.358 176.780 176.300 0.204 0.000 1.100 413 R CA 0.697 56.919 56.100 0.203 0.000 0.980 413 R CB 0.243 30.662 30.300 0.199 0.000 0.875 413 R HN 0.279 nan 8.270 nan 0.000 0.445 414 S N -0.055 115.791 115.700 0.242 0.000 2.733 414 S HA 0.435 4.906 4.470 0.003 0.000 0.294 414 S C -1.429 173.309 174.600 0.230 0.000 1.149 414 S CA -0.903 57.477 58.200 0.300 0.000 1.034 414 S CB 1.366 64.773 63.200 0.346 0.000 1.015 414 S HN 0.358 nan 8.310 nan 0.000 0.486 415 C N 4.008 123.335 119.300 0.044 0.000 2.335 415 C HA 0.452 4.913 4.460 0.003 0.000 0.318 415 C C -0.078 174.629 174.990 -0.473 0.000 1.150 415 C CA -1.234 57.725 59.018 -0.098 0.000 1.466 415 C CB 0.090 27.787 27.740 -0.071 0.000 2.024 415 C HN 0.861 nan 8.230 nan 0.000 0.429 416 D N 2.582 122.856 120.400 -0.210 0.000 2.416 416 D HA 0.115 4.757 4.640 0.003 0.000 0.240 416 D C 1.026 177.324 176.300 -0.004 0.000 1.250 416 D CA 0.027 53.971 54.000 -0.094 0.000 0.967 416 D CB 0.411 41.341 40.800 0.217 0.000 1.059 416 D HN 0.571 nan 8.370 nan 0.000 0.512 417 L N 2.780 123.964 121.223 -0.065 0.000 2.079 417 L HA -0.087 4.254 4.340 0.003 0.000 0.210 417 L C 2.394 179.362 176.870 0.164 0.000 1.081 417 L CA 1.358 56.219 54.840 0.035 0.000 0.752 417 L CB -0.213 41.780 42.059 -0.109 0.000 0.896 417 L HN 0.468 nan 8.230 nan 0.000 0.433 418 G N -0.529 108.365 108.800 0.157 0.000 2.404 418 G HA2 -0.194 3.767 3.960 0.003 0.000 0.215 418 G HA3 -0.194 3.767 3.960 0.003 0.000 0.215 418 G C 1.412 176.303 174.900 -0.015 0.000 1.174 418 G CA 0.606 45.762 45.100 0.094 0.000 0.780 418 G HN 0.172 nan 8.290 nan 0.000 0.537 419 L N -0.297 120.912 121.223 -0.023 0.000 2.586 419 L HA 0.441 4.783 4.340 0.003 0.000 0.204 419 L C 2.683 179.411 176.870 -0.237 0.000 1.053 419 L CA 1.541 56.274 54.840 -0.178 0.000 0.856 419 L CB -0.539 41.426 42.059 -0.157 0.000 1.192 419 L HN 0.177 nan 8.230 nan 0.000 0.484 420 G N -1.084 107.669 108.800 -0.079 0.000 2.395 420 G HA2 -0.074 3.887 3.960 0.003 0.000 0.214 420 G HA3 -0.074 3.887 3.960 0.003 0.000 0.214 420 G C 1.472 176.411 174.900 0.066 0.000 1.177 420 G CA 0.928 46.003 45.100 -0.042 0.000 0.794 420 G HN 0.178 nan 8.290 nan 0.000 0.532 421 V N 2.137 122.115 119.914 0.106 0.000 2.295 421 V HA -0.107 4.014 4.120 0.003 0.000 0.246 421 V C 0.256 176.419 176.094 0.115 0.000 1.049 421 V CA 2.216 64.621 62.300 0.175 0.000 1.024 421 V CB -0.997 30.942 31.823 0.193 0.000 0.648 421 V HN 0.278 nan 8.190 nan 0.000 0.447 422 P HA -0.139 nan 4.420 nan 0.000 0.216 422 P C 1.571 178.920 177.300 0.083 0.000 1.150 422 P CA 1.472 64.509 63.100 -0.106 0.000 0.837 422 P CB -0.103 31.527 31.700 -0.116 0.000 0.786 423 F N -0.009 119.875 119.950 -0.109 0.000 2.113 423 F HA -0.111 4.417 4.527 0.003 0.000 0.297 423 F C 2.163 177.898 175.800 -0.109 0.000 1.103 423 F CA 0.898 58.834 58.000 -0.107 0.000 1.248 423 F CB -1.556 37.405 39.000 -0.066 0.000 0.999 423 F HN -0.055 nan 8.300 nan 0.000 0.475 424 N N 0.642 119.445 118.700 0.172 0.000 2.104 424 N HA -0.200 4.542 4.740 0.003 0.000 0.190 424 N C 2.114 177.607 175.510 -0.027 0.000 1.024 424 N CA 1.667 54.775 53.050 0.097 0.000 0.853 424 N CB -0.549 38.068 38.487 0.216 0.000 1.008 424 N HN 0.279 nan 8.380 nan 0.000 0.424 425 I N 1.296 121.863 120.570 -0.006 0.000 2.226 425 I HA -0.239 3.933 4.170 0.003 0.000 0.245 425 I C 2.456 178.288 176.117 -0.474 0.000 1.100 425 I CA 1.065 62.284 61.300 -0.135 0.000 1.374 425 I CB -0.297 37.562 38.000 -0.236 0.000 1.057 425 I HN 0.071 nan 8.210 nan 0.000 0.413 426 A N -0.409 122.144 122.820 -0.444 0.000 1.898 426 A HA -0.208 4.114 4.320 0.003 0.000 0.216 426 A C 2.484 179.871 177.584 -0.328 0.000 1.181 426 A CA 2.047 53.777 52.037 -0.511 0.000 0.620 426 A CB -0.796 17.969 19.000 -0.392 0.000 0.819 426 A HN 0.372 nan 8.150 nan 0.000 0.442 427 S N -1.597 113.918 115.700 -0.309 0.000 2.348 427 S HA -0.185 4.287 4.470 0.003 0.000 0.221 427 S C 1.896 176.198 174.600 -0.497 0.000 1.033 427 S CA 1.702 59.696 58.200 -0.345 0.000 1.010 427 S CB -0.519 62.488 63.200 -0.323 0.000 0.891 427 S HN 0.610 nan 8.310 nan 0.000 0.442 428 Y N 1.444 121.395 120.300 -0.582 0.000 2.373 428 Y HA 0.070 4.622 4.550 0.003 0.000 0.293 428 Y C 2.926 178.384 175.900 -0.737 0.000 1.129 428 Y CA 1.055 58.689 58.100 -0.777 0.000 1.226 428 Y CB -0.278 37.466 38.460 -1.192 0.000 1.000 428 Y HN 0.245 nan 8.280 nan 0.000 0.549 429 S N -0.019 115.329 115.700 -0.586 0.000 2.387 429 S HA -0.133 4.338 4.470 0.003 0.000 0.226 429 S C 2.005 176.564 174.600 -0.069 0.000 1.026 429 S CA 1.150 59.170 58.200 -0.299 0.000 0.972 429 S CB -0.351 62.625 63.200 -0.374 0.000 0.814 429 S HN 0.354 nan 8.310 nan 0.000 0.477 430 I N 1.057 121.593 120.570 -0.057 0.000 2.179 430 I HA -0.177 3.994 4.170 0.003 0.000 0.242 430 I C 2.281 178.281 176.117 -0.196 0.000 1.088 430 I CA 0.774 62.001 61.300 -0.122 0.000 1.357 430 I CB -0.313 37.574 38.000 -0.187 0.000 1.051 430 I HN 0.236 nan 8.210 nan 0.000 0.409 431 L N 0.419 121.510 121.223 -0.220 0.000 2.012 431 L HA -0.239 4.103 4.340 0.003 0.000 0.210 431 L C 2.493 179.342 176.870 -0.036 0.000 1.073 431 L CA 2.221 56.964 54.840 -0.162 0.000 0.748 431 L CB -0.974 40.935 42.059 -0.251 0.000 0.891 431 L HN 0.199 nan 8.230 nan 0.000 0.431 432 T N -0.110 114.462 114.554 0.031 0.000 2.746 432 T HA -0.164 4.187 4.350 0.003 0.000 0.267 432 T C 1.911 176.636 174.700 0.042 0.000 1.039 432 T CA 1.345 63.548 62.100 0.172 0.000 1.142 432 T CB -0.611 68.398 68.868 0.236 0.000 0.866 432 T HN 0.547 nan 8.240 nan 0.000 0.444 433 A N 1.392 124.203 122.820 -0.016 0.000 1.902 433 A HA -0.066 4.256 4.320 0.003 0.000 0.217 433 A C 2.352 179.878 177.584 -0.097 0.000 1.181 433 A CA 1.547 53.554 52.037 -0.049 0.000 0.623 433 A CB -0.687 18.266 19.000 -0.078 0.000 0.818 433 A HN 0.453 nan 8.150 nan 0.000 0.443 434 M N -0.853 118.629 119.600 -0.198 0.000 2.067 434 M HA -0.143 4.339 4.480 0.003 0.000 0.260 434 M C 2.130 178.415 176.300 -0.024 0.000 1.069 434 M CA 1.586 56.722 55.300 -0.272 0.000 1.117 434 M CB -0.501 31.804 32.600 -0.492 0.000 1.334 434 M HN 0.244 nan 8.290 nan 0.000 0.407 435 V N 0.392 120.269 119.914 -0.062 0.000 2.407 435 V HA -0.254 3.867 4.120 0.003 0.000 0.248 435 V C 2.608 178.634 176.094 -0.113 0.000 1.055 435 V CA 1.918 64.150 62.300 -0.113 0.000 1.049 435 V CB -1.240 30.401 31.823 -0.303 0.000 0.662 435 V HN 0.520 nan 8.190 nan 0.000 0.455 436 A N -0.423 122.349 122.820 -0.081 0.000 1.858 436 A HA -0.329 3.992 4.320 0.003 0.000 0.216 436 A C 2.267 179.845 177.584 -0.009 0.000 1.190 436 A CA 2.225 54.234 52.037 -0.047 0.000 0.617 436 A CB -0.627 18.367 19.000 -0.009 0.000 0.827 436 A HN 0.603 nan 8.150 nan 0.000 0.443 437 Q N 0.155 119.972 119.800 0.029 0.000 2.061 437 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 437 Q C 1.930 177.963 176.000 0.056 0.000 0.984 437 Q CA 2.867 58.710 55.803 0.066 0.000 0.846 437 Q CB -0.450 28.376 28.738 0.148 0.000 0.902 437 Q HN 0.685 nan 8.270 nan 0.000 0.421 438 V N -1.967 117.989 119.914 0.070 0.000 2.759 438 V HA -0.123 3.999 4.120 0.003 0.000 0.256 438 V C 1.815 177.905 176.094 -0.007 0.000 1.080 438 V CA 1.432 63.754 62.300 0.036 0.000 1.101 438 V CB -0.640 31.219 31.823 0.059 0.000 0.698 438 V HN 0.488 nan 8.190 nan 0.000 0.477 439 C N 1.537 120.821 119.300 -0.027 0.000 2.673 439 C HA 0.628 5.090 4.460 0.003 0.000 0.274 439 C C 1.980 176.951 174.990 -0.032 0.000 1.276 439 C CA 0.070 59.061 59.018 -0.045 0.000 1.701 439 C CB -1.294 26.397 27.740 -0.082 0.000 1.836 439 C HN 0.999 nan 8.230 nan 0.000 0.596 440 G N 1.343 110.133 108.800 -0.017 0.000 2.225 440 G HA2 -0.253 3.709 3.960 0.003 0.000 0.267 440 G HA3 -0.253 3.709 3.960 0.003 0.000 0.267 440 G C -0.150 174.744 174.900 -0.010 0.000 1.024 440 G CA 0.191 45.285 45.100 -0.010 0.000 0.784 440 G HN 0.565 nan 8.290 nan 0.000 0.507 441 L N -0.345 120.870 121.223 -0.013 0.000 2.352 441 L HA 0.759 5.100 4.340 0.003 0.000 0.269 441 L C 1.431 178.306 176.870 0.009 0.000 1.034 441 L CA -0.651 54.184 54.840 -0.008 0.000 0.806 441 L CB 1.339 43.385 42.059 -0.022 0.000 1.244 441 L HN 0.195 nan 8.230 nan 0.000 0.447 442 G N 0.852 109.663 108.800 0.019 0.000 2.588 442 G HA2 0.477 4.438 3.960 0.003 0.000 0.278 442 G HA3 0.477 4.438 3.960 0.003 0.000 0.278 442 G C -0.653 174.275 174.900 0.045 0.000 1.307 442 G CA -0.647 44.472 45.100 0.032 0.000 1.016 442 G HN 0.376 nan 8.290 nan 0.000 0.503 443 L N 0.489 121.748 121.223 0.059 0.000 2.296 443 L HA 0.515 4.857 4.340 0.003 0.000 0.286 443 L C 1.112 178.042 176.870 0.100 0.000 1.023 443 L CA -0.493 54.395 54.840 0.079 0.000 0.812 443 L CB 1.734 43.837 42.059 0.073 0.000 1.223 443 L HN 0.734 nan 8.230 nan 0.000 0.421 444 G N 2.687 111.565 108.800 0.130 0.000 3.434 444 G HA2 0.360 4.322 3.960 0.003 0.000 0.192 444 G HA3 0.360 4.322 3.960 0.003 0.000 0.192 444 G C -0.553 174.442 174.900 0.158 0.000 1.704 444 G CA -0.196 44.993 45.100 0.148 0.000 0.936 444 G HN 0.554 nan 8.290 nan 0.000 0.623 445 E N -0.875 119.432 120.200 0.177 0.000 2.256 445 E HA 0.451 4.803 4.350 0.003 0.000 0.267 445 E C -1.755 175.001 176.600 0.259 0.000 0.892 445 E CA -0.707 55.799 56.400 0.177 0.000 0.775 445 E CB 2.787 32.543 29.700 0.093 0.000 1.207 445 E HN 0.195 nan 8.360 nan 0.000 0.420 446 F N 2.580 122.620 119.950 0.150 0.000 2.410 446 F HA 0.393 4.922 4.527 0.003 0.000 0.349 446 F C -1.098 174.799 175.800 0.162 0.000 1.117 446 F CA -0.851 57.240 58.000 0.153 0.000 1.104 446 F CB 0.825 39.913 39.000 0.147 0.000 1.122 446 F HN 0.121 nan 8.300 nan 0.000 0.483 447 V N 6.788 126.334 119.914 -0.614 0.000 2.378 447 V HA 0.232 4.353 4.120 0.003 0.000 0.288 447 V C -0.783 174.853 176.094 -0.763 0.000 1.016 447 V CA -0.693 61.275 62.300 -0.553 0.000 0.840 447 V CB 1.209 32.888 31.823 -0.240 0.000 0.994 447 V HN 0.819 nan 8.190 nan 0.000 0.431 448 H N 4.938 123.571 119.070 -0.728 0.000 2.581 448 H HA 0.440 4.998 4.556 0.003 0.000 0.308 448 H C -0.450 174.750 175.328 -0.214 0.000 1.040 448 H CA -0.840 54.926 56.048 -0.470 0.000 1.231 448 H CB 0.775 30.396 29.762 -0.234 0.000 1.396 448 H HN 0.617 nan 8.280 nan 0.000 0.467 449 N N 6.110 124.861 118.700 0.085 0.000 2.426 449 N HA 0.191 4.933 4.740 0.003 0.000 0.257 449 N C -0.836 174.605 175.510 -0.115 0.000 1.002 449 N CA -0.363 52.653 53.050 -0.058 0.000 0.942 449 N CB 1.570 40.005 38.487 -0.086 0.000 1.112 449 N HN 0.516 nan 8.380 nan 0.000 0.499 450 L N 1.541 122.660 121.223 -0.172 0.000 2.282 450 L HA 0.558 4.899 4.340 0.003 0.000 0.288 450 L C 1.162 177.871 176.870 -0.268 0.000 1.033 450 L CA -0.561 54.173 54.840 -0.177 0.000 0.807 450 L CB 1.424 43.418 42.059 -0.109 0.000 1.209 450 L HN 0.499 nan 8.230 nan 0.000 0.423 451 A N 2.542 125.188 122.820 -0.291 0.000 3.272 451 A HA 0.028 4.349 4.320 0.003 0.000 0.201 451 A C 0.534 178.091 177.584 -0.046 0.000 2.039 451 A CA 0.125 51.949 52.037 -0.355 0.000 0.955 451 A CB -0.163 18.781 19.000 -0.094 0.000 1.292 451 A HN 0.691 nan 8.150 nan 0.000 0.453 452 D N 1.250 121.785 120.400 0.225 0.000 2.416 452 D HA 0.422 5.064 4.640 0.003 0.000 0.240 452 D C -0.441 176.007 176.300 0.246 0.000 1.250 452 D CA 0.302 54.497 54.000 0.324 0.000 0.967 452 D CB 0.130 41.122 40.800 0.320 0.000 1.059 452 D HN 0.434 nan 8.370 nan 0.000 0.512 453 A N 5.497 128.430 122.820 0.188 0.000 2.260 453 A HA 0.486 4.807 4.320 0.003 0.000 0.308 453 A C -0.269 177.349 177.584 0.057 0.000 1.254 453 A CA -0.595 51.466 52.037 0.040 0.000 0.874 453 A CB 0.529 19.571 19.000 0.070 0.000 1.153 453 A HN 0.718 nan 8.150 nan 0.000 0.527 454 H N 0.682 119.740 119.070 -0.020 0.000 2.895 454 H HA 0.662 5.219 4.556 0.003 0.000 0.373 454 H C -1.745 173.514 175.328 -0.116 0.000 1.174 454 H CA -1.164 54.829 56.048 -0.092 0.000 1.144 454 H CB 1.292 30.926 29.762 -0.214 0.000 1.793 454 H HN 0.423 nan 8.280 nan 0.000 0.551 455 I N 2.655 123.250 120.570 0.040 0.000 2.382 455 I HA 0.165 4.336 4.170 0.003 0.000 0.286 455 I C -0.633 175.506 176.117 0.036 0.000 1.002 455 I CA -0.821 60.520 61.300 0.069 0.000 1.135 455 I CB 0.904 38.947 38.000 0.072 0.000 1.288 455 I HN 0.410 nan 8.210 nan 0.000 0.448 456 Y N 4.535 124.856 120.300 0.035 0.000 2.480 456 Y HA -0.010 4.541 4.550 0.002 0.000 0.338 456 Y C 1.653 177.501 175.900 -0.085 0.000 1.220 456 Y CA -0.112 57.910 58.100 -0.130 0.000 1.430 456 Y CB 0.800 39.019 38.460 -0.400 0.000 1.311 456 Y HN 0.489 nan 8.280 nan 0.000 0.575 457 V N -0.949 119.020 119.914 0.092 0.000 2.469 457 V HA -0.262 3.860 4.120 0.003 0.000 0.251 457 V C 1.268 177.423 176.094 0.101 0.000 1.064 457 V CA 2.074 64.440 62.300 0.109 0.000 1.066 457 V CB -0.536 31.307 31.823 0.034 0.000 0.667 457 V HN 0.894 nan 8.190 nan 0.000 0.461 458 D N -0.907 119.515 120.400 0.037 0.000 2.336 458 D HA -0.071 4.570 4.640 0.003 0.000 0.229 458 D C 1.421 177.825 176.300 0.173 0.000 1.061 458 D CA 0.714 54.748 54.000 0.056 0.000 0.875 458 D CB -1.046 39.764 40.800 0.016 0.000 0.904 458 D HN 0.745 nan 8.370 nan 0.000 0.525 459 H N -0.810 118.327 119.070 0.112 0.000 2.586 459 H HA 0.210 4.768 4.556 0.003 0.000 0.273 459 H C 1.698 177.052 175.328 0.044 0.000 0.997 459 H CA -0.330 55.764 56.048 0.078 0.000 1.177 459 H CB 1.076 30.900 29.762 0.104 0.000 1.471 459 H HN -0.042 nan 8.280 nan 0.000 0.538 460 V N 1.159 121.167 119.914 0.156 0.000 2.332 460 V HA -0.270 3.851 4.120 0.003 0.000 0.248 460 V C 1.785 177.895 176.094 0.026 0.000 1.055 460 V CA 1.972 64.304 62.300 0.054 0.000 1.038 460 V CB -0.171 31.685 31.823 0.055 0.000 0.651 460 V HN 0.540 nan 8.190 nan 0.000 0.450 461 D N 0.272 120.706 120.400 0.057 0.000 2.097 461 D HA -0.104 4.538 4.640 0.003 0.000 0.197 461 D C 2.292 178.610 176.300 0.030 0.000 0.984 461 D CA 1.549 55.576 54.000 0.045 0.000 0.826 461 D CB -0.328 40.501 40.800 0.049 0.000 0.973 461 D HN 0.420 nan 8.370 nan 0.000 0.460 462 A N 1.405 124.247 122.820 0.036 0.000 1.896 462 A HA -0.238 4.084 4.320 0.003 0.000 0.220 462 A C 2.581 180.163 177.584 -0.004 0.000 1.206 462 A CA 3.047 55.092 52.037 0.013 0.000 0.647 462 A CB -1.141 17.859 19.000 0.001 0.000 0.828 462 A HN 0.253 nan 8.150 nan 0.000 0.455 463 V N -2.870 117.040 119.914 -0.007 0.000 2.453 463 V HA -0.140 3.981 4.120 0.003 0.000 0.247 463 V C 2.194 178.252 176.094 -0.059 0.000 1.048 463 V CA 2.539 64.813 62.300 -0.043 0.000 1.049 463 V CB -1.854 29.924 31.823 -0.074 0.000 0.672 463 V HN 0.452 nan 8.190 nan 0.000 0.457 464 T N 0.722 115.250 114.554 -0.044 0.000 2.746 464 T HA -0.161 4.191 4.350 0.003 0.000 0.267 464 T C 1.937 176.645 174.700 0.012 0.000 1.039 464 T CA 2.269 64.377 62.100 0.014 0.000 1.142 464 T CB -0.653 68.267 68.868 0.087 0.000 0.866 464 T HN 0.658 nan 8.240 nan 0.000 0.444 465 T N 1.867 116.420 114.554 -0.001 0.000 2.652 465 T HA -0.170 4.181 4.350 0.003 0.000 0.267 465 T C 2.055 176.726 174.700 -0.048 0.000 1.039 465 T CA 1.461 63.550 62.100 -0.018 0.000 1.153 465 T CB -0.372 68.488 68.868 -0.013 0.000 0.863 465 T HN 0.427 nan 8.240 nan 0.000 0.428 466 Q N 0.611 120.385 119.800 -0.045 0.000 2.061 466 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 466 Q C 2.354 178.307 176.000 -0.078 0.000 0.984 466 Q CA 1.636 57.403 55.803 -0.060 0.000 0.846 466 Q CB -0.367 28.365 28.738 -0.010 0.000 0.902 466 Q HN 0.788 nan 8.270 nan 0.000 0.421 467 I N -2.832 117.705 120.570 -0.054 0.000 3.001 467 I HA 0.049 4.221 4.170 0.003 0.000 0.268 467 I C 1.838 177.934 176.117 -0.036 0.000 1.267 467 I CA 1.007 62.281 61.300 -0.043 0.000 1.472 467 I CB -0.260 37.719 38.000 -0.036 0.000 1.089 467 I HN 0.055 nan 8.210 nan 0.000 0.468 468 A N 1.370 124.159 122.820 -0.051 0.000 2.123 468 A HA 0.151 4.473 4.320 0.003 0.000 0.214 468 A C 1.372 178.891 177.584 -0.108 0.000 1.152 468 A CA 0.023 52.028 52.037 -0.054 0.000 0.728 468 A CB -0.273 18.703 19.000 -0.040 0.000 0.814 468 A HN 0.419 nan 8.150 nan 0.000 0.464 469 R N 0.472 120.852 120.500 -0.201 0.000 2.438 469 R HA 0.329 4.671 4.340 0.003 0.000 0.287 469 R C -0.613 175.500 176.300 -0.313 0.000 1.077 469 R CA -0.314 55.549 56.100 -0.395 0.000 1.034 469 R CB 0.637 30.478 30.300 -0.766 0.000 0.993 469 R HN 0.216 nan 8.270 nan 0.000 0.459 470 I N 5.165 125.604 120.570 -0.218 0.000 2.396 470 I HA 0.161 4.333 4.170 0.003 0.000 0.289 470 I C -1.959 174.027 176.117 -0.219 0.000 1.056 470 I CA -2.528 58.679 61.300 -0.155 0.000 1.365 470 I CB 0.794 38.736 38.000 -0.097 0.000 1.407 470 I HN 0.245 nan 8.210 nan 0.000 0.509 471 P HA 0.069 nan 4.420 nan 0.000 0.268 471 P C -0.213 176.804 177.300 -0.471 0.000 1.205 471 P CA 0.269 63.023 63.100 -0.576 0.000 0.771 471 P CB 0.346 31.302 31.700 -1.240 0.000 0.858 472 H N 2.396 121.357 119.070 -0.182 0.000 2.508 472 H HA 0.251 4.809 4.556 0.003 0.000 0.358 472 H C -1.961 173.359 175.328 -0.014 0.000 1.212 472 H CA -1.806 54.173 56.048 -0.114 0.000 1.356 472 H CB -0.335 29.343 29.762 -0.140 0.000 1.525 472 H HN 0.241 nan 8.280 nan 0.000 0.578 473 P HA -0.066 nan 4.420 nan 0.000 0.266 473 P C -0.053 177.327 177.300 0.134 0.000 1.195 473 P CA 0.172 63.290 63.100 0.029 0.000 0.768 473 P CB 0.152 31.823 31.700 -0.048 0.000 0.838 474 F N 4.078 124.050 119.950 0.037 0.000 2.539 474 F HA 0.123 4.652 4.527 0.003 0.000 0.340 474 F C -1.198 174.636 175.800 0.057 0.000 1.185 474 F CA -1.633 56.402 58.000 0.059 0.000 1.333 474 F CB -1.002 37.968 39.000 -0.050 0.000 1.152 474 F HN 0.314 nan 8.300 nan 0.000 0.602 475 P HA 0.243 nan 4.420 nan 0.000 0.289 475 P C -1.028 176.360 177.300 0.146 0.000 1.299 475 P CA -0.405 62.827 63.100 0.221 0.000 0.766 475 P CB 0.913 32.763 31.700 0.249 0.000 1.226 476 R N -0.854 119.687 120.500 0.067 0.000 2.778 476 R HA 0.686 5.028 4.340 0.003 0.000 0.277 476 R C -0.702 175.537 176.300 -0.101 0.000 0.977 476 R CA -1.063 55.047 56.100 0.015 0.000 0.950 476 R CB 0.893 31.189 30.300 -0.006 0.000 1.165 476 R HN 0.314 nan 8.270 nan 0.000 0.474 477 L N 1.033 122.167 121.223 -0.149 0.000 2.322 477 L HA 0.638 4.980 4.340 0.003 0.000 0.281 477 L C -0.579 176.179 176.870 -0.188 0.000 1.014 477 L CA -0.103 54.536 54.840 -0.334 0.000 0.815 477 L CB 1.472 43.227 42.059 -0.507 0.000 1.247 477 L HN 0.813 nan 8.230 nan 0.000 0.421 478 R N 5.761 126.149 120.500 -0.186 0.000 2.435 478 R HA 0.694 5.036 4.340 0.003 0.000 0.308 478 R C -1.563 174.681 176.300 -0.094 0.000 0.975 478 R CA -0.408 55.632 56.100 -0.100 0.000 0.867 478 R CB 0.448 30.709 30.300 -0.065 0.000 1.171 478 R HN 0.744 nan 8.270 nan 0.000 0.470 479 L N 2.026 123.221 121.223 -0.048 0.000 2.325 479 L HA 0.384 4.726 4.340 0.003 0.000 0.279 479 L C 0.413 177.323 176.870 0.067 0.000 1.054 479 L CA -1.252 53.603 54.840 0.024 0.000 0.804 479 L CB 1.765 43.867 42.059 0.071 0.000 1.200 479 L HN 0.750 nan 8.230 nan 0.000 0.436 480 N N 5.093 123.852 118.700 0.097 0.000 2.386 480 N HA -0.028 4.714 4.740 0.003 0.000 0.273 480 N C -1.592 173.945 175.510 0.045 0.000 1.331 480 N CA -1.138 51.945 53.050 0.054 0.000 0.891 480 N CB 0.821 39.328 38.487 0.034 0.000 1.139 480 N HN 0.323 nan 8.380 nan 0.000 0.487 481 P HA -0.061 nan 4.420 nan 0.000 0.225 481 P C 0.089 177.377 177.300 -0.020 0.000 1.148 481 P CA 0.838 63.947 63.100 0.014 0.000 0.779 481 P CB 0.424 32.132 31.700 0.013 0.000 0.780 482 D N -0.317 120.058 120.400 -0.041 0.000 2.269 482 D HA -0.018 4.623 4.640 0.003 0.000 0.208 482 D C 0.978 177.206 176.300 -0.121 0.000 0.963 482 D CA 0.534 54.494 54.000 -0.066 0.000 0.864 482 D CB -0.167 40.597 40.800 -0.059 0.000 0.936 482 D HN 0.169 nan 8.370 nan 0.000 0.505 483 I N 1.645 122.098 120.570 -0.196 0.000 2.533 483 I HA 0.036 4.207 4.170 0.003 0.000 0.284 483 I C 1.321 177.249 176.117 -0.315 0.000 1.109 483 I CA 0.268 61.337 61.300 -0.385 0.000 1.412 483 I CB 0.868 38.353 38.000 -0.858 0.000 1.396 483 I HN -0.155 nan 8.210 nan 0.000 0.543 484 R N 4.041 124.395 120.500 -0.244 0.000 2.469 484 R HA 0.261 4.603 4.340 0.003 0.000 0.250 484 R C -0.204 176.032 176.300 -0.107 0.000 0.909 484 R CA 0.021 56.040 56.100 -0.135 0.000 1.050 484 R CB 0.238 30.487 30.300 -0.085 0.000 1.256 484 R HN 0.598 nan 8.270 nan 0.000 0.550 485 N N 0.722 119.334 118.700 -0.146 0.000 2.284 485 N HA 0.208 4.949 4.740 0.003 0.000 0.300 485 N C 0.537 176.015 175.510 -0.053 0.000 1.047 485 N CA -0.295 52.714 53.050 -0.070 0.000 0.821 485 N CB 2.747 41.204 38.487 -0.051 0.000 1.337 485 N HN -0.141 nan 8.380 nan 0.000 0.482 486 I N 1.704 122.328 120.570 0.089 0.000 2.567 486 I HA -0.216 3.955 4.170 0.003 0.000 0.257 486 I C 1.620 177.886 176.117 0.249 0.000 1.184 486 I CA 1.560 63.026 61.300 0.276 0.000 1.451 486 I CB 0.149 38.286 38.000 0.230 0.000 1.089 486 I HN 0.540 nan 8.210 nan 0.000 0.441 487 E N 0.036 120.306 120.200 0.116 0.000 2.427 487 E HA -0.149 4.203 4.350 0.003 0.000 0.196 487 E C 0.880 177.514 176.600 0.056 0.000 1.028 487 E CA 0.615 57.073 56.400 0.097 0.000 0.864 487 E CB -0.002 29.737 29.700 0.065 0.000 0.813 487 E HN 0.562 nan 8.360 nan 0.000 0.514 488 D N -0.068 120.315 120.400 -0.027 0.000 2.350 488 D HA 0.011 4.653 4.640 0.003 0.000 0.213 488 D C -0.061 176.169 176.300 -0.117 0.000 1.031 488 D CA 0.157 54.098 54.000 -0.097 0.000 0.861 488 D CB 0.009 40.705 40.800 -0.175 0.000 0.926 488 D HN 0.010 nan 8.370 nan 0.000 0.520 489 F N 1.834 121.781 119.950 -0.005 0.000 2.578 489 F HA 0.107 4.636 4.527 0.004 0.000 0.376 489 F C 1.650 177.440 175.800 -0.017 0.000 1.085 489 F CA 0.065 58.055 58.000 -0.017 0.000 1.260 489 F CB 0.434 39.422 39.000 -0.020 0.000 1.095 489 F HN -0.240 nan 8.300 nan 0.000 0.573 490 T N 0.786 115.440 114.554 0.167 0.000 2.888 490 T HA 0.399 4.751 4.350 0.003 0.000 0.288 490 T C 0.922 175.657 174.700 0.058 0.000 1.063 490 T CA -0.802 61.347 62.100 0.082 0.000 1.010 490 T CB 1.183 70.073 68.868 0.036 0.000 1.214 490 T HN 0.573 nan 8.240 nan 0.000 0.533 491 I N 0.466 121.041 120.570 0.008 0.000 2.286 491 I HA -0.151 4.021 4.170 0.003 0.000 0.248 491 I C 1.508 177.606 176.117 -0.031 0.000 1.115 491 I CA 1.772 63.053 61.300 -0.030 0.000 1.392 491 I CB -0.169 37.801 38.000 -0.051 0.000 1.065 491 I HN 0.622 nan 8.210 nan 0.000 0.418 492 D N 0.846 121.236 120.400 -0.016 0.000 2.263 492 D HA -0.177 4.465 4.640 0.003 0.000 0.208 492 D C 1.377 177.674 176.300 -0.005 0.000 0.971 492 D CA 1.075 55.064 54.000 -0.018 0.000 0.867 492 D CB -0.343 40.449 40.800 -0.014 0.000 0.929 492 D HN 0.508 nan 8.370 nan 0.000 0.492 493 D N 0.170 120.590 120.400 0.034 0.000 2.347 493 D HA 0.046 4.688 4.640 0.003 0.000 0.213 493 D C 0.660 177.002 176.300 0.071 0.000 0.985 493 D CA 0.257 54.309 54.000 0.087 0.000 0.879 493 D CB 0.827 41.744 40.800 0.194 0.000 0.919 493 D HN 0.301 nan 8.370 nan 0.000 0.526 494 I N 1.621 122.179 120.570 -0.021 0.000 2.428 494 I HA 0.154 4.326 4.170 0.003 0.000 0.279 494 I C -0.674 175.338 176.117 -0.175 0.000 1.040 494 I CA -0.553 60.667 61.300 -0.133 0.000 1.171 494 I CB 1.820 39.703 38.000 -0.195 0.000 1.312 494 I HN -0.403 nan 8.210 nan 0.000 0.470 495 V N 6.529 126.335 119.914 -0.181 0.000 2.513 495 V HA 0.450 4.571 4.120 0.003 0.000 0.299 495 V C 0.054 175.990 176.094 -0.265 0.000 1.035 495 V CA -0.806 61.384 62.300 -0.183 0.000 0.889 495 V CB 2.269 34.025 31.823 -0.111 0.000 0.988 495 V HN 0.306 nan 8.190 nan 0.000 0.440 496 V N 4.078 123.827 119.914 -0.275 0.000 2.398 496 V HA 0.496 4.618 4.120 0.003 0.000 0.286 496 V C -0.082 175.927 176.094 -0.142 0.000 1.026 496 V CA -0.510 61.611 62.300 -0.299 0.000 0.868 496 V CB 1.539 33.138 31.823 -0.373 0.000 0.982 496 V HN 0.858 nan 8.190 nan 0.000 0.443 497 E N 2.611 122.756 120.200 -0.091 0.000 2.227 497 E HA 0.363 4.715 4.350 0.003 0.000 0.268 497 E C -0.739 175.877 176.600 0.026 0.000 0.907 497 E CA -0.496 55.888 56.400 -0.028 0.000 0.786 497 E CB 1.673 31.358 29.700 -0.025 0.000 1.191 497 E HN 0.744 nan 8.360 nan 0.000 0.411 498 D N 1.060 121.481 120.400 0.035 0.000 2.746 498 D HA -0.249 4.393 4.640 0.003 0.000 0.236 498 D C -0.593 175.773 176.300 0.110 0.000 1.129 498 D CA 0.763 54.788 54.000 0.042 0.000 0.691 498 D CB -1.905 38.915 40.800 0.034 0.000 1.077 498 D HN 0.384 nan 8.370 nan 0.000 0.432 499 Y N 0.883 121.164 120.300 -0.032 0.000 2.539 499 Y HA 0.388 4.940 4.550 0.003 0.000 0.352 499 Y C -0.265 175.595 175.900 -0.066 0.000 1.004 499 Y CA -0.589 57.499 58.100 -0.019 0.000 1.278 499 Y CB 0.565 39.015 38.460 -0.015 0.000 1.136 499 Y HN -0.104 nan 8.280 nan 0.000 0.528 500 V N 6.530 126.265 119.914 -0.298 0.000 2.398 500 V HA 0.579 4.701 4.120 0.003 0.000 0.286 500 V C -0.476 175.184 176.094 -0.723 0.000 1.026 500 V CA -0.406 61.575 62.300 -0.533 0.000 0.868 500 V CB 1.308 32.819 31.823 -0.520 0.000 0.982 500 V HN 0.826 nan 8.190 nan 0.000 0.443 501 S N 3.262 118.521 115.700 -0.734 0.000 2.564 501 S HA 0.583 5.054 4.470 0.003 0.000 0.274 501 S C -0.648 173.812 174.600 -0.233 0.000 1.124 501 S CA -0.952 56.985 58.200 -0.438 0.000 0.869 501 S CB 1.437 64.298 63.200 -0.564 0.000 1.105 501 S HN 0.661 nan 8.310 nan 0.000 0.472 502 H N 1.226 120.326 119.070 0.051 0.000 2.895 502 H HA 0.239 4.797 4.556 0.003 0.000 0.371 502 H C -2.237 173.085 175.328 -0.010 0.000 1.219 502 H CA -0.115 55.959 56.048 0.044 0.000 1.431 502 H CB -0.143 29.638 29.762 0.032 0.000 1.414 502 H HN 0.432 nan 8.280 nan 0.000 0.617 503 P HA 0.046 nan 4.420 nan 0.000 0.272 503 P C -2.345 174.992 177.300 0.062 0.000 1.240 503 P CA -1.058 62.080 63.100 0.063 0.000 0.791 503 P CB -0.296 31.436 31.700 0.053 0.000 0.978 504 P HA 0.186 nan 4.420 nan 0.000 0.272 504 P C -0.553 176.763 177.300 0.027 0.000 1.223 504 P CA 0.481 63.607 63.100 0.043 0.000 0.784 504 P CB 0.483 32.206 31.700 0.039 0.000 0.923 505 I N 3.295 123.874 120.570 0.015 0.000 2.382 505 I HA 0.265 4.437 4.170 0.003 0.000 0.286 505 I C -2.134 173.969 176.117 -0.023 0.000 1.002 505 I CA -2.489 58.809 61.300 -0.003 0.000 1.135 505 I CB 1.478 39.472 38.000 -0.010 0.000 1.288 505 I HN 0.109 nan 8.210 nan 0.000 0.448 506 P HA 0.306 nan 4.420 nan 0.000 0.268 506 P C -0.880 176.387 177.300 -0.054 0.000 1.204 506 P CA 0.063 63.146 63.100 -0.028 0.000 0.768 506 P CB 0.526 32.220 31.700 -0.009 0.000 0.842 507 M N 1.801 121.347 119.600 -0.091 0.000 2.277 507 M HA 0.471 4.953 4.480 0.003 0.000 0.282 507 M C -0.597 175.671 176.300 -0.053 0.000 1.074 507 M CA -0.766 54.442 55.300 -0.152 0.000 0.954 507 M CB 2.525 34.842 32.600 -0.472 0.000 1.672 507 M HN 0.267 nan 8.290 nan 0.000 0.471 508 A N 3.707 126.583 122.820 0.094 0.000 2.425 508 A HA 0.538 4.860 4.320 0.003 0.000 0.249 508 A C -0.234 177.404 177.584 0.089 0.000 1.084 508 A CA -0.320 51.758 52.037 0.067 0.000 0.781 508 A CB 0.469 19.495 19.000 0.044 0.000 1.019 508 A HN 0.976 nan 8.150 nan 0.000 0.490 509 M N 3.498 123.081 119.600 -0.029 0.000 2.156 509 M HA 0.238 4.720 4.480 0.003 0.000 0.345 509 M C -0.237 175.967 176.300 -0.160 0.000 1.398 509 M CA 0.090 55.334 55.300 -0.094 0.000 1.148 509 M CB -0.070 32.456 32.600 -0.123 0.000 1.663 509 M HN 0.784 nan 8.290 nan 0.000 0.464 510 S N 0.000 115.517 115.700 -0.306 0.000 2.498 510 S HA 0.000 4.472 4.470 0.003 0.000 0.327 510 S CA 0.000 57.971 58.200 -0.382 0.000 1.107 510 S CB 0.000 62.782 63.200 -0.696 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517