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 1kkt_1_B DATA FIRST_RESID 36 DATA SEQUENCE SNQAKADAVK EAFQHAWNGY MKYAFPHDEL TPVSNGHADS RNGWGASAVD DATA SEQUENCE ALSTAVIMGK ADVVNAILEH VADIDFSKTS DTVSLFETTI RYLAGMLSGY DATA SEQUENCE DLLQGPAKNL VDNQDLIDGL LDQSRNLADV LKFAFDTPSG VPYNNINITS DATA SEQUENCE HGNDGATTNG LAVTGTLVLE WTRLSDLTGD EEYAKLSQKA ESYLLKPQPS DATA SEQUENCE SSEPFPGLVG SSININDGQF ADSRVSWNGG DDSFYEYLIK MYVYDPKRFE DATA SEQUENCE TYKDRWVLAA ESTIKHLKSH PKSRPDLTFL SSYSNRNYDL SSQHLTcFDG DATA SEQUENCE GSFLLGGTVL DRQDFIDFGL ELVDGcEATY NSTLTKIGPD SWGWDPKKVP DATA SEQUENCE SDQKEFYEKA GFYISSGSYV LRPEVIESFY YAHRVTGKEI YRDWVWNAFV DATA SEQUENCE AINSTCRTDS GFAAVSDVNK ANGGSKYDNQ ESFLFAEVMK YSYLAHSEDA DATA SEQUENCE AWQVQKGGKN TFVYNTEAHP ISVAR 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.512 174.600 -0.146 0.000 1.055 36 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 36 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 37 N N 1.819 120.464 118.700 -0.091 0.000 2.354 37 N HA -0.028 4.715 4.740 0.006 0.000 0.179 37 N C 1.664 177.134 175.510 -0.066 0.000 1.021 37 N CA 1.164 54.178 53.050 -0.059 0.000 0.887 37 N CB -0.249 38.249 38.487 0.019 0.000 0.974 37 N HN 0.426 nan 8.380 nan 0.000 0.437 38 Q N 1.579 121.350 119.800 -0.048 0.000 2.096 38 Q HA -0.002 4.342 4.340 0.006 0.000 0.204 38 Q C 1.798 177.784 176.000 -0.022 0.000 0.982 38 Q CA 1.953 57.745 55.803 -0.019 0.000 0.850 38 Q CB -0.431 28.302 28.738 -0.008 0.000 0.901 38 Q HN 0.304 nan 8.270 nan 0.000 0.422 39 A N 0.374 123.157 122.820 -0.062 0.000 1.897 39 A HA -0.121 4.202 4.320 0.006 0.000 0.215 39 A C 2.012 179.537 177.584 -0.097 0.000 1.181 39 A CA 1.467 53.472 52.037 -0.054 0.000 0.620 39 A CB -0.387 18.573 19.000 -0.067 0.000 0.821 39 A HN 0.405 nan 8.150 nan 0.000 0.443 40 K N -0.138 120.084 120.400 -0.298 0.000 2.057 40 K HA -0.062 4.262 4.320 0.006 0.000 0.207 40 K C 2.326 178.812 176.600 -0.191 0.000 1.049 40 K CA 1.099 57.049 56.287 -0.561 0.000 0.931 40 K CB -0.327 31.455 32.500 -1.197 0.000 0.714 40 K HN 0.429 nan 8.250 nan 0.000 0.440 41 A N 2.041 124.809 122.820 -0.086 0.000 1.877 41 A HA -0.218 4.106 4.320 0.006 0.000 0.216 41 A C 1.758 179.480 177.584 0.230 0.000 1.186 41 A CA 1.868 53.964 52.037 0.098 0.000 0.620 41 A CB -0.490 18.536 19.000 0.042 0.000 0.822 41 A HN 0.200 nan 8.150 nan 0.000 0.443 42 D N -0.110 120.386 120.400 0.160 0.000 2.218 42 D HA -0.049 4.595 4.640 0.006 0.000 0.204 42 D C 2.147 178.558 176.300 0.184 0.000 0.976 42 D CA 1.246 55.344 54.000 0.163 0.000 0.853 42 D CB -0.172 40.699 40.800 0.119 0.000 0.939 42 D HN 0.453 nan 8.370 nan 0.000 0.481 43 A N 0.560 123.506 122.820 0.209 0.000 1.930 43 A HA -0.104 4.220 4.320 0.006 0.000 0.217 43 A C 2.511 180.302 177.584 0.345 0.000 1.175 43 A CA 0.877 53.108 52.037 0.325 0.000 0.627 43 A CB -0.504 18.807 19.000 0.519 0.000 0.815 43 A HN 0.136 nan 8.150 nan 0.000 0.443 44 V N 0.184 120.196 119.914 0.163 0.000 2.427 44 V HA -0.236 3.888 4.120 0.006 0.000 0.248 44 V C 2.329 178.540 176.094 0.196 0.000 1.051 44 V CA 2.178 64.478 62.300 -0.000 0.000 1.048 44 V CB -0.693 31.019 31.823 -0.184 0.000 0.666 44 V HN 0.532 nan 8.190 nan 0.000 0.456 45 K N -0.042 120.445 120.400 0.144 0.000 2.147 45 K HA -0.206 4.118 4.320 0.006 0.000 0.205 45 K C 2.275 179.027 176.600 0.254 0.000 1.049 45 K CA 1.381 57.719 56.287 0.084 0.000 0.936 45 K CB -0.173 32.324 32.500 -0.005 0.000 0.722 45 K HN 0.404 nan 8.250 nan 0.000 0.446 46 E N 1.256 121.622 120.200 0.276 0.000 2.072 46 E HA -0.146 4.208 4.350 0.006 0.000 0.191 46 E C 1.929 178.776 176.600 0.411 0.000 0.985 46 E CA 1.191 57.773 56.400 0.303 0.000 0.801 46 E CB 0.001 29.855 29.700 0.256 0.000 0.750 46 E HN 0.248 nan 8.360 nan 0.000 0.452 47 A N 0.668 123.787 122.820 0.497 0.000 1.908 47 A HA -0.183 4.141 4.320 0.006 0.000 0.218 47 A C 2.129 180.117 177.584 0.674 0.000 1.181 47 A CA 1.424 53.854 52.037 0.656 0.000 0.627 47 A CB -0.984 18.473 19.000 0.761 0.000 0.818 47 A HN 0.438 nan 8.150 nan 0.000 0.445 48 F N 0.295 120.482 119.950 0.395 0.000 2.113 48 F HA -0.181 4.349 4.527 0.006 0.000 0.297 48 F C 2.463 178.522 175.800 0.431 0.000 1.103 48 F CA 2.281 60.502 58.000 0.368 0.000 1.248 48 F CB -0.290 38.826 39.000 0.193 0.000 0.999 48 F HN 0.287 nan 8.300 nan 0.000 0.475 49 Q N -0.108 120.031 119.800 0.565 0.000 2.096 49 Q HA -0.276 4.068 4.340 0.006 0.000 0.204 49 Q C 2.130 178.345 176.000 0.358 0.000 0.982 49 Q CA 2.269 58.335 55.803 0.437 0.000 0.850 49 Q CB -0.731 28.217 28.738 0.350 0.000 0.901 49 Q HN 0.675 nan 8.270 nan 0.000 0.422 50 H N -0.555 118.674 119.070 0.264 0.000 2.289 50 H HA -0.094 4.466 4.556 0.007 0.000 0.296 50 H C 1.621 177.032 175.328 0.138 0.000 1.091 50 H CA 2.532 58.679 56.048 0.164 0.000 1.274 50 H CB -0.474 29.356 29.762 0.114 0.000 1.364 50 H HN 0.303 nan 8.280 nan 0.000 0.490 51 A N 0.997 123.875 122.820 0.096 0.000 1.877 51 A HA -0.188 4.135 4.320 0.006 0.000 0.216 51 A C 2.523 180.277 177.584 0.283 0.000 1.186 51 A CA 1.339 53.416 52.037 0.066 0.000 0.620 51 A CB -1.559 17.516 19.000 0.125 0.000 0.822 51 A HN 0.814 nan 8.150 nan 0.000 0.443 52 W N 1.303 122.703 121.300 0.168 0.000 2.342 52 W HA -0.197 4.466 4.660 0.006 0.000 0.297 52 W C 1.529 178.076 176.519 0.047 0.000 1.213 52 W CA 1.927 59.299 57.345 0.045 0.000 1.251 52 W CB -0.326 29.032 29.460 -0.169 0.000 1.136 52 W HN 0.397 nan 8.180 nan 0.000 0.526 53 N N 0.309 119.050 118.700 0.068 0.000 2.120 53 N HA -0.127 4.617 4.740 0.006 0.000 0.188 53 N C 1.973 177.404 175.510 -0.132 0.000 1.024 53 N CA 2.065 55.086 53.050 -0.048 0.000 0.852 53 N CB -1.289 37.220 38.487 0.036 0.000 1.003 53 N HN 0.249 nan 8.380 nan 0.000 0.424 54 G N -0.113 108.635 108.800 -0.087 0.000 2.402 54 G HA2 -0.278 3.686 3.960 0.006 0.000 0.216 54 G HA3 -0.278 3.686 3.960 0.006 0.000 0.216 54 G C 1.510 176.459 174.900 0.081 0.000 1.162 54 G CA 0.601 45.718 45.100 0.029 0.000 0.777 54 G HN 0.342 nan 8.290 nan 0.000 0.539 55 Y N 0.969 121.192 120.300 -0.128 0.000 2.114 55 Y HA -0.143 4.410 4.550 0.006 0.000 0.284 55 Y C 2.698 178.418 175.900 -0.298 0.000 1.143 55 Y CA 2.179 60.173 58.100 -0.176 0.000 1.135 55 Y CB -0.475 37.814 38.460 -0.284 0.000 0.980 55 Y HN 0.216 nan 8.280 nan 0.000 0.499 56 M N 1.023 120.134 119.600 -0.816 0.000 2.082 56 M HA -0.210 4.274 4.480 0.006 0.000 0.258 56 M C 2.262 178.275 176.300 -0.479 0.000 1.069 56 M CA 2.248 57.036 55.300 -0.854 0.000 1.102 56 M CB -0.601 31.514 32.600 -0.807 0.000 1.336 56 M HN 0.278 nan 8.290 nan 0.000 0.404 57 K N -1.548 118.614 120.400 -0.397 0.000 2.097 57 K HA -0.163 4.161 4.320 0.006 0.000 0.205 57 K C 1.042 177.337 176.600 -0.508 0.000 1.050 57 K CA 1.646 57.654 56.287 -0.464 0.000 0.938 57 K CB -0.083 32.053 32.500 -0.607 0.000 0.718 57 K HN 0.536 nan 8.250 nan 0.000 0.442 58 Y N -1.987 118.240 120.300 -0.122 0.000 2.444 58 Y HA 0.329 4.883 4.550 0.006 0.000 0.252 58 Y C 1.520 177.425 175.900 0.008 0.000 1.091 58 Y CA 0.102 58.173 58.100 -0.048 0.000 1.276 58 Y CB 1.018 39.456 38.460 -0.038 0.000 1.170 58 Y HN 0.122 nan 8.280 nan 0.000 0.517 59 A N -0.956 121.895 122.820 0.052 0.000 2.048 59 A HA 0.162 4.486 4.320 0.006 0.000 0.197 59 A C 0.049 177.572 177.584 -0.103 0.000 1.486 59 A CA -0.354 51.744 52.037 0.101 0.000 1.029 59 A CB -0.458 18.699 19.000 0.261 0.000 1.101 59 A HN 0.165 nan 8.150 nan 0.000 0.470 60 F N 2.987 122.481 119.950 -0.760 0.000 2.623 60 F HA 0.198 4.729 4.527 0.007 0.000 0.386 60 F C -1.397 174.184 175.800 -0.365 0.000 1.068 60 F CA -0.778 56.772 58.000 -0.751 0.000 1.265 60 F CB 0.924 39.428 39.000 -0.827 0.000 1.026 60 F HN 0.087 nan 8.300 nan 0.000 0.568 61 P HA 0.079 nan 4.420 nan 0.000 0.257 61 P C -0.431 176.562 177.300 -0.512 0.000 1.737 61 P CA -0.031 62.362 63.100 -1.178 0.000 1.130 61 P CB -0.086 30.800 31.700 -1.357 0.000 1.572 62 H N 0.755 119.685 119.070 -0.234 0.000 2.730 62 H HA 0.037 4.597 4.556 0.006 0.000 0.376 62 H C 1.123 176.505 175.328 0.091 0.000 1.299 62 H CA 0.287 56.278 56.048 -0.095 0.000 1.447 62 H CB 0.903 30.583 29.762 -0.135 0.000 1.493 62 H HN 0.033 nan 8.280 nan 0.000 0.619 63 D N 0.277 120.806 120.400 0.215 0.000 2.123 63 D HA -0.114 4.530 4.640 0.006 0.000 0.196 63 D C 0.845 177.242 176.300 0.162 0.000 0.992 63 D CA 1.545 55.651 54.000 0.176 0.000 0.833 63 D CB 0.475 41.351 40.800 0.127 0.000 0.954 63 D HN 0.625 nan 8.370 nan 0.000 0.455 64 E N -0.442 119.889 120.200 0.218 0.000 2.423 64 E HA 0.308 4.662 4.350 0.006 0.000 0.280 64 E C -1.218 175.543 176.600 0.270 0.000 1.030 64 E CA -0.915 55.597 56.400 0.187 0.000 0.812 64 E CB 1.580 31.312 29.700 0.054 0.000 1.313 64 E HN -0.035 nan 8.360 nan 0.000 0.456 65 L N 1.093 122.473 121.223 0.262 0.000 2.334 65 L HA 0.458 4.802 4.340 0.006 0.000 0.277 65 L C -0.190 176.727 176.870 0.080 0.000 1.075 65 L CA 0.127 55.101 54.840 0.223 0.000 0.804 65 L CB 1.426 43.643 42.059 0.262 0.000 1.174 65 L HN 0.680 nan 8.230 nan 0.000 0.438 66 T N 2.891 117.456 114.554 0.018 0.000 2.910 66 T HA 0.384 4.738 4.350 0.006 0.000 0.323 66 T C -1.708 172.951 174.700 -0.068 0.000 1.091 66 T CA -1.629 60.452 62.100 -0.032 0.000 0.960 66 T CB 0.702 69.530 68.868 -0.067 0.000 1.024 66 T HN 0.624 nan 8.240 nan 0.000 0.509 67 P HA -0.090 nan 4.420 nan 0.000 0.223 67 P C 1.183 178.426 177.300 -0.095 0.000 1.144 67 P CA 0.452 63.507 63.100 -0.075 0.000 0.783 67 P CB 0.205 31.882 31.700 -0.039 0.000 0.771 68 V N 0.444 120.311 119.914 -0.080 0.000 2.672 68 V HA -0.035 4.088 4.120 0.006 0.000 0.242 68 V C 2.514 178.537 176.094 -0.117 0.000 1.059 68 V CA 1.924 64.176 62.300 -0.079 0.000 1.081 68 V CB -0.810 30.988 31.823 -0.041 0.000 0.752 68 V HN 0.263 nan 8.190 nan 0.000 0.472 69 S N -0.922 114.698 115.700 -0.133 0.000 2.556 69 S HA 0.063 4.537 4.470 0.006 0.000 0.216 69 S C 0.652 175.107 174.600 -0.241 0.000 0.970 69 S CA -0.093 58.013 58.200 -0.156 0.000 0.912 69 S CB -0.351 62.771 63.200 -0.130 0.000 0.790 69 S HN 0.579 nan 8.310 nan 0.000 0.504 70 N N 1.667 120.179 118.700 -0.314 0.000 2.714 70 N HA -0.110 4.634 4.740 0.006 0.000 0.253 70 N C 0.232 175.506 175.510 -0.393 0.000 1.024 70 N CA 0.995 53.702 53.050 -0.572 0.000 0.726 70 N CB -1.524 36.343 38.487 -1.034 0.000 0.908 70 N HN 0.724 nan 8.380 nan 0.000 0.542 71 G N -0.839 107.830 108.800 -0.218 0.000 3.212 71 G HA2 0.690 4.654 3.960 0.006 0.000 0.188 71 G HA3 0.690 4.654 3.960 0.006 0.000 0.188 71 G C -0.441 174.394 174.900 -0.109 0.000 1.254 71 G CA -0.264 44.712 45.100 -0.207 0.000 0.957 71 G HN 0.549 nan 8.290 nan 0.000 0.596 72 H N -2.386 116.630 119.070 -0.091 0.000 2.946 72 H HA 0.863 5.422 4.556 0.006 0.000 0.365 72 H C -0.565 174.671 175.328 -0.154 0.000 1.197 72 H CA -0.785 55.198 56.048 -0.108 0.000 1.131 72 H CB 1.530 31.154 29.762 -0.231 0.000 1.849 72 H HN 0.873 nan 8.280 nan 0.000 0.555 73 A N 0.567 123.470 122.820 0.138 0.000 2.594 73 A HA 0.553 4.877 4.320 0.006 0.000 0.291 73 A C -1.592 176.050 177.584 0.098 0.000 1.105 73 A CA -0.815 51.270 52.037 0.081 0.000 0.694 73 A CB 1.482 20.502 19.000 0.033 0.000 1.291 73 A HN 0.794 nan 8.150 nan 0.000 0.410 74 D N 1.806 122.245 120.400 0.065 0.000 2.468 74 D HA 0.223 4.867 4.640 0.006 0.000 0.272 74 D C 0.670 176.982 176.300 0.019 0.000 1.221 74 D CA 0.405 54.438 54.000 0.055 0.000 0.860 74 D CB 1.131 41.960 40.800 0.047 0.000 1.190 74 D HN 0.534 nan 8.370 nan 0.000 0.509 75 S N 0.303 116.022 115.700 0.033 0.000 2.575 75 S HA 0.062 4.536 4.470 0.006 0.000 0.215 75 S C 1.042 175.673 174.600 0.051 0.000 0.966 75 S CA -0.102 58.117 58.200 0.032 0.000 0.911 75 S CB 0.433 63.653 63.200 0.033 0.000 0.780 75 S HN 0.130 nan 8.310 nan 0.000 0.514 76 R N 1.316 121.854 120.500 0.063 0.000 2.903 76 R HA 0.330 4.673 4.340 0.006 0.000 0.363 76 R C -0.566 175.742 176.300 0.012 0.000 1.161 76 R CA -0.003 56.184 56.100 0.146 0.000 1.109 76 R CB -0.770 29.687 30.300 0.261 0.000 1.399 76 R HN 0.484 nan 8.270 nan 0.000 0.587 77 N N -0.269 118.313 118.700 -0.197 0.000 2.863 77 N HA -0.245 4.498 4.740 0.006 0.000 0.245 77 N C 0.820 175.771 175.510 -0.931 0.000 1.001 77 N CA 1.128 53.812 53.050 -0.610 0.000 0.901 77 N CB -0.795 37.205 38.487 -0.812 0.000 1.124 77 N HN 0.631 nan 8.380 nan 0.000 0.582 78 G N -1.440 107.060 108.800 -0.500 0.000 2.179 78 G HA2 -0.320 3.644 3.960 0.006 0.000 0.260 78 G HA3 -0.320 3.644 3.960 0.006 0.000 0.260 78 G C 0.283 175.031 174.900 -0.254 0.000 0.977 78 G CA 0.524 45.413 45.100 -0.352 0.000 0.641 78 G HN 0.542 nan 8.290 nan 0.000 0.533 79 W N 0.328 121.578 121.300 -0.084 0.000 3.364 79 W HA 0.567 5.231 4.660 0.006 0.000 0.397 79 W C 1.249 177.879 176.519 0.185 0.000 1.107 79 W CA -1.346 55.922 57.345 -0.129 0.000 1.892 79 W CB -0.753 28.358 29.460 -0.580 0.000 1.027 79 W HN 1.367 nan 8.180 nan 0.000 0.761 80 G N 0.609 109.617 108.800 0.346 0.000 2.470 80 G HA2 -0.056 3.908 3.960 0.006 0.000 0.286 80 G HA3 -0.056 3.908 3.960 0.006 0.000 0.286 80 G C 1.085 176.194 174.900 0.348 0.000 1.115 80 G CA -0.074 45.181 45.100 0.258 0.000 1.122 80 G HN 0.696 nan 8.290 nan 0.000 0.522 81 A N 0.211 123.211 122.820 0.300 0.000 1.908 81 A HA 0.108 4.432 4.320 0.006 0.000 0.218 81 A C 2.711 180.274 177.584 -0.034 0.000 1.181 81 A CA 2.692 54.736 52.037 0.011 0.000 0.627 81 A CB -0.474 18.518 19.000 -0.012 0.000 0.818 81 A HN 1.201 nan 8.150 nan 0.000 0.445 82 S N -0.410 115.249 115.700 -0.067 0.000 2.383 82 S HA 0.015 4.489 4.470 0.006 0.000 0.227 82 S C 2.283 176.759 174.600 -0.207 0.000 1.026 82 S CA 1.074 59.129 58.200 -0.241 0.000 0.981 82 S CB -0.396 62.363 63.200 -0.735 0.000 0.818 82 S HN 0.792 nan 8.310 nan 0.000 0.472 83 A N 1.098 123.938 122.820 0.033 0.000 1.873 83 A HA -0.031 4.293 4.320 0.006 0.000 0.215 83 A C 2.310 180.034 177.584 0.232 0.000 1.186 83 A CA 1.498 53.743 52.037 0.347 0.000 0.616 83 A CB -0.877 18.409 19.000 0.477 0.000 0.823 83 A HN 0.344 nan 8.150 nan 0.000 0.442 84 V N 0.354 120.388 119.914 0.201 0.000 2.427 84 V HA -0.190 3.934 4.120 0.006 0.000 0.248 84 V C 2.117 178.257 176.094 0.077 0.000 1.051 84 V CA 2.250 64.644 62.300 0.157 0.000 1.048 84 V CB -0.761 31.188 31.823 0.211 0.000 0.666 84 V HN 0.483 nan 8.190 nan 0.000 0.456 85 D N 0.010 120.463 120.400 0.088 0.000 2.269 85 D HA -0.005 4.639 4.640 0.006 0.000 0.208 85 D C 2.002 178.486 176.300 0.307 0.000 0.963 85 D CA 1.172 55.312 54.000 0.233 0.000 0.864 85 D CB 0.068 40.981 40.800 0.190 0.000 0.936 85 D HN 0.423 nan 8.370 nan 0.000 0.505 86 A N -0.099 122.834 122.820 0.188 0.000 2.132 86 A HA 0.097 4.421 4.320 0.006 0.000 0.213 86 A C 2.084 179.734 177.584 0.110 0.000 1.154 86 A CA -0.023 52.140 52.037 0.211 0.000 0.753 86 A CB -0.409 18.587 19.000 -0.006 0.000 0.826 86 A HN 0.290 nan 8.150 nan 0.000 0.469 87 L N -0.262 120.991 121.223 0.050 0.000 1.971 87 L HA -0.242 4.102 4.340 0.006 0.000 0.215 87 L C 2.705 179.548 176.870 -0.044 0.000 1.072 87 L CA 2.199 57.027 54.840 -0.020 0.000 0.758 87 L CB -0.395 41.668 42.059 0.006 0.000 0.889 87 L HN 0.449 nan 8.230 nan 0.000 0.433 88 S N -1.348 114.367 115.700 0.025 0.000 2.392 88 S HA -0.239 4.235 4.470 0.006 0.000 0.232 88 S C 1.753 176.277 174.600 -0.127 0.000 1.041 88 S CA 2.252 60.460 58.200 0.014 0.000 1.026 88 S CB -0.339 63.035 63.200 0.290 0.000 0.845 88 S HN 0.657 nan 8.310 nan 0.000 0.465 89 T N 1.326 115.814 114.554 -0.110 0.000 2.937 89 T HA 0.258 4.612 4.350 0.006 0.000 0.260 89 T C 2.121 176.501 174.700 -0.533 0.000 1.051 89 T CA 0.919 62.845 62.100 -0.289 0.000 1.141 89 T CB -0.552 68.231 68.868 -0.143 0.000 0.879 89 T HN 0.496 nan 8.240 nan 0.000 0.459 90 A N 1.181 123.734 122.820 -0.446 0.000 1.933 90 A HA -0.035 4.289 4.320 0.006 0.000 0.218 90 A C 2.518 179.861 177.584 -0.401 0.000 1.175 90 A CA 1.188 52.918 52.037 -0.511 0.000 0.628 90 A CB -0.992 17.807 19.000 -0.335 0.000 0.814 90 A HN 0.339 nan 8.150 nan 0.000 0.444 91 V N 0.225 119.946 119.914 -0.322 0.000 2.270 91 V HA -0.257 3.867 4.120 0.006 0.000 0.245 91 V C 2.407 178.257 176.094 -0.407 0.000 1.043 91 V CA 2.011 64.141 62.300 -0.283 0.000 1.014 91 V CB -0.623 31.069 31.823 -0.218 0.000 0.645 91 V HN 0.583 nan 8.190 nan 0.000 0.447 92 I N -0.519 119.681 120.570 -0.617 0.000 2.335 92 I HA -0.294 3.880 4.170 0.006 0.000 0.251 92 I C 2.269 178.108 176.117 -0.463 0.000 1.129 92 I CA 1.738 62.474 61.300 -0.939 0.000 1.402 92 I CB -0.230 37.151 38.000 -1.032 0.000 1.069 92 I HN 0.319 nan 8.210 nan 0.000 0.424 93 M N -0.134 119.160 119.600 -0.509 0.000 2.595 93 M HA 0.135 4.619 4.480 0.006 0.000 0.248 93 M C 1.300 177.438 176.300 -0.269 0.000 1.119 93 M CA 0.712 55.681 55.300 -0.552 0.000 1.079 93 M CB 0.127 32.203 32.600 -0.874 0.000 1.472 93 M HN 0.408 nan 8.290 nan 0.000 0.501 94 G N 2.047 110.721 108.800 -0.209 0.000 2.198 94 G HA2 -0.256 3.708 3.960 0.006 0.000 0.257 94 G HA3 -0.256 3.708 3.960 0.006 0.000 0.257 94 G C -0.188 174.641 174.900 -0.120 0.000 1.042 94 G CA -0.051 44.987 45.100 -0.102 0.000 0.791 94 G HN 0.476 nan 8.290 nan 0.000 0.502 95 K N 0.372 120.659 120.400 -0.188 0.000 2.229 95 K HA 0.579 4.903 4.320 0.006 0.000 0.247 95 K C 1.709 178.226 176.600 -0.140 0.000 1.117 95 K CA 0.115 56.307 56.287 -0.159 0.000 1.036 95 K CB 0.739 33.115 32.500 -0.207 0.000 1.654 95 K HN 0.349 nan 8.250 nan 0.000 0.405 96 A N 2.756 125.523 122.820 -0.088 0.000 1.940 96 A HA -0.245 4.078 4.320 0.006 0.000 0.219 96 A C 1.829 179.375 177.584 -0.065 0.000 1.176 96 A CA 2.029 54.026 52.037 -0.065 0.000 0.631 96 A CB -0.233 18.747 19.000 -0.034 0.000 0.814 96 A HN 0.796 nan 8.150 nan 0.000 0.446 97 D N 0.170 120.534 120.400 -0.060 0.000 2.104 97 D HA -0.140 4.504 4.640 0.006 0.000 0.194 97 D C 1.851 178.101 176.300 -0.083 0.000 0.994 97 D CA 1.811 55.784 54.000 -0.045 0.000 0.830 97 D CB -1.004 39.783 40.800 -0.021 0.000 0.959 97 D HN 0.268 nan 8.370 nan 0.000 0.452 98 V N 1.002 120.809 119.914 -0.178 0.000 2.358 98 V HA -0.193 3.931 4.120 0.006 0.000 0.246 98 V C 2.988 178.909 176.094 -0.287 0.000 1.047 98 V CA 1.105 63.181 62.300 -0.373 0.000 1.035 98 V CB -0.323 31.100 31.823 -0.667 0.000 0.658 98 V HN 0.097 nan 8.190 nan 0.000 0.452 99 V N 0.718 120.512 119.914 -0.200 0.000 2.287 99 V HA -0.274 3.849 4.120 0.006 0.000 0.248 99 V C 2.354 178.422 176.094 -0.043 0.000 1.053 99 V CA 2.212 64.438 62.300 -0.122 0.000 1.027 99 V CB -0.858 30.906 31.823 -0.098 0.000 0.646 99 V HN 0.580 nan 8.190 nan 0.000 0.447 100 N N 0.588 119.271 118.700 -0.028 0.000 2.058 100 N HA -0.148 4.596 4.740 0.006 0.000 0.191 100 N C 1.995 177.540 175.510 0.058 0.000 1.037 100 N CA 1.797 54.858 53.050 0.018 0.000 0.848 100 N CB -0.524 37.972 38.487 0.014 0.000 1.021 100 N HN 0.479 nan 8.380 nan 0.000 0.422 101 A N 1.392 124.241 122.820 0.048 0.000 1.948 101 A HA -0.135 4.189 4.320 0.006 0.000 0.220 101 A C 2.304 180.016 177.584 0.214 0.000 1.177 101 A CA 1.148 53.246 52.037 0.101 0.000 0.636 101 A CB -0.660 18.378 19.000 0.062 0.000 0.815 101 A HN 0.262 nan 8.150 nan 0.000 0.449 102 I N -0.819 119.855 120.570 0.174 0.000 2.333 102 I HA -0.166 4.007 4.170 0.006 0.000 0.246 102 I C 2.277 178.548 176.117 0.257 0.000 1.106 102 I CA 0.701 62.164 61.300 0.271 0.000 1.411 102 I CB -0.265 37.821 38.000 0.142 0.000 1.082 102 I HN 0.279 nan 8.210 nan 0.000 0.420 103 L N 0.356 121.673 121.223 0.156 0.000 2.083 103 L HA -0.196 4.147 4.340 0.006 0.000 0.209 103 L C 2.680 179.637 176.870 0.146 0.000 1.083 103 L CA 1.190 56.108 54.840 0.130 0.000 0.752 103 L CB -0.644 41.464 42.059 0.082 0.000 0.899 103 L HN 0.266 nan 8.230 nan 0.000 0.433 104 E N -0.430 119.869 120.200 0.165 0.000 2.012 104 E HA -0.293 4.061 4.350 0.006 0.000 0.197 104 E C 2.062 178.773 176.600 0.185 0.000 1.007 104 E CA 1.557 58.052 56.400 0.160 0.000 0.816 104 E CB -0.725 29.082 29.700 0.178 0.000 0.762 104 E HN 0.550 nan 8.360 nan 0.000 0.451 105 H N 0.974 120.165 119.070 0.201 0.000 2.353 105 H HA -0.102 4.458 4.556 0.006 0.000 0.298 105 H C 2.115 177.520 175.328 0.128 0.000 1.103 105 H CA 1.653 57.806 56.048 0.174 0.000 1.293 105 H CB -0.172 29.759 29.762 0.283 0.000 1.372 105 H HN 0.027 nan 8.280 nan 0.000 0.501 106 V N 1.218 121.229 119.914 0.163 0.000 3.026 106 V HA -0.108 4.016 4.120 0.006 0.000 0.265 106 V C 2.409 178.524 176.094 0.036 0.000 1.121 106 V CA 1.477 63.844 62.300 0.112 0.000 1.142 106 V CB -0.946 30.996 31.823 0.198 0.000 0.730 106 V HN 0.599 nan 8.190 nan 0.000 0.503 107 A N -0.780 122.050 122.820 0.017 0.000 2.132 107 A HA 0.038 4.362 4.320 0.006 0.000 0.213 107 A C 1.353 178.919 177.584 -0.031 0.000 1.154 107 A CA 1.048 53.088 52.037 0.006 0.000 0.753 107 A CB -0.139 18.876 19.000 0.025 0.000 0.826 107 A HN 0.587 nan 8.150 nan 0.000 0.469 108 D N -0.169 120.173 120.400 -0.097 0.000 2.525 108 D HA 0.292 4.936 4.640 0.006 0.000 0.229 108 D C -0.243 175.942 176.300 -0.191 0.000 1.202 108 D CA 0.089 54.017 54.000 -0.120 0.000 0.828 108 D CB 0.176 40.910 40.800 -0.109 0.000 1.008 108 D HN 0.394 nan 8.370 nan 0.000 0.493 109 I N 0.524 120.986 120.570 -0.180 0.000 2.392 109 I HA 0.183 4.356 4.170 0.006 0.000 0.295 109 I C 0.029 176.088 176.117 -0.098 0.000 0.985 109 I CA -0.741 60.424 61.300 -0.226 0.000 1.221 109 I CB 1.612 39.394 38.000 -0.363 0.000 1.366 109 I HN -0.283 nan 8.210 nan 0.000 0.467 110 D N 5.891 126.229 120.400 -0.103 0.000 2.493 110 D HA 0.223 4.867 4.640 0.006 0.000 0.235 110 D C 0.390 176.667 176.300 -0.039 0.000 1.117 110 D CA -0.474 53.526 54.000 -0.000 0.000 0.930 110 D CB 0.323 41.145 40.800 0.038 0.000 1.010 110 D HN 0.250 nan 8.370 nan 0.000 0.514 111 F N 1.145 120.904 119.950 -0.318 0.000 2.724 111 F HA -0.057 4.474 4.527 0.006 0.000 0.297 111 F C 2.309 177.943 175.800 -0.277 0.000 1.200 111 F CA 0.513 58.052 58.000 -0.769 0.000 1.468 111 F CB -0.252 38.278 39.000 -0.784 0.000 1.116 111 F HN 0.310 nan 8.300 nan 0.000 0.599 112 S N -1.668 114.123 115.700 0.153 0.000 2.505 112 S HA 0.084 4.557 4.470 0.006 0.000 0.216 112 S C 0.663 175.421 174.600 0.263 0.000 1.018 112 S CA -0.500 57.827 58.200 0.212 0.000 0.911 112 S CB 0.016 63.304 63.200 0.146 0.000 0.818 112 S HN 0.264 nan 8.310 nan 0.000 0.497 113 K N 1.382 121.967 120.400 0.307 0.000 2.293 113 K HA 0.504 4.828 4.320 0.006 0.000 0.267 113 K C -1.492 175.202 176.600 0.157 0.000 1.010 113 K CA -0.080 56.328 56.287 0.203 0.000 0.875 113 K CB 1.305 33.871 32.500 0.110 0.000 1.106 113 K HN 0.136 nan 8.250 nan 0.000 0.450 114 T N 1.571 116.130 114.554 0.009 0.000 3.041 114 T HA 0.180 4.534 4.350 0.006 0.000 0.321 114 T C 0.176 174.799 174.700 -0.130 0.000 1.184 114 T CA -0.562 61.394 62.100 -0.240 0.000 1.050 114 T CB 1.569 70.150 68.868 -0.478 0.000 1.159 114 T HN 0.472 nan 8.240 nan 0.000 0.469 115 S N 2.706 118.313 115.700 -0.154 0.000 2.562 115 S HA 0.162 4.636 4.470 0.006 0.000 0.221 115 S C 0.352 174.910 174.600 -0.070 0.000 0.975 115 S CA 0.259 58.406 58.200 -0.088 0.000 0.918 115 S CB 0.007 63.159 63.200 -0.080 0.000 0.772 115 S HN 0.653 nan 8.310 nan 0.000 0.531 116 D N 0.371 120.715 120.400 -0.094 0.000 2.450 116 D HA 0.239 4.883 4.640 0.006 0.000 0.238 116 D C -0.000 176.293 176.300 -0.011 0.000 1.020 116 D CA -0.240 53.730 54.000 -0.050 0.000 1.010 116 D CB 1.584 42.349 40.800 -0.060 0.000 1.342 116 D HN 0.007 nan 8.370 nan 0.000 0.530 117 T N -0.707 113.862 114.554 0.024 0.000 2.860 117 T HA 0.354 4.708 4.350 0.006 0.000 0.299 117 T C -0.155 174.599 174.700 0.090 0.000 1.045 117 T CA -0.459 61.682 62.100 0.067 0.000 1.071 117 T CB 0.556 69.463 68.868 0.066 0.000 0.985 117 T HN 0.232 nan 8.240 nan 0.000 0.537 118 V N 1.568 121.566 119.914 0.140 0.000 2.604 118 V HA 0.741 4.864 4.120 0.006 0.000 0.305 118 V C 0.026 176.224 176.094 0.174 0.000 1.043 118 V CA -0.916 61.492 62.300 0.180 0.000 0.888 118 V CB 1.477 33.454 31.823 0.255 0.000 0.995 118 V HN 0.925 nan 8.190 nan 0.000 0.429 119 S N 3.830 119.646 115.700 0.195 0.000 2.452 119 S HA 0.340 4.814 4.470 0.006 0.000 0.284 119 S C 0.731 175.465 174.600 0.223 0.000 1.171 119 S CA -0.534 57.786 58.200 0.200 0.000 1.064 119 S CB 0.852 64.190 63.200 0.230 0.000 0.967 119 S HN 1.026 nan 8.310 nan 0.000 0.484 120 L N 6.871 128.202 121.223 0.180 0.000 2.042 120 L HA 0.036 4.379 4.340 0.006 0.000 0.210 120 L C 1.650 178.686 176.870 0.276 0.000 1.076 120 L CA 2.031 56.980 54.840 0.183 0.000 0.749 120 L CB -1.145 40.936 42.059 0.036 0.000 0.893 120 L HN 0.879 nan 8.230 nan 0.000 0.432 121 F N 0.303 120.320 119.950 0.111 0.000 2.031 121 F HA -0.211 4.320 4.527 0.006 0.000 0.295 121 F C 2.406 178.310 175.800 0.174 0.000 1.133 121 F CA 1.895 59.967 58.000 0.121 0.000 1.188 121 F CB -0.227 38.809 39.000 0.060 0.000 0.974 121 F HN 0.086 nan 8.300 nan 0.000 0.473 122 E N 0.007 120.205 120.200 -0.003 0.000 2.118 122 E HA -0.186 4.167 4.350 0.006 0.000 0.195 122 E C 2.170 178.826 176.600 0.094 0.000 0.992 122 E CA 1.912 58.264 56.400 -0.080 0.000 0.804 122 E CB -0.806 28.982 29.700 0.146 0.000 0.741 122 E HN 0.475 nan 8.360 nan 0.000 0.458 123 T N 0.390 115.091 114.554 0.245 0.000 2.951 123 T HA -0.044 4.310 4.350 0.006 0.000 0.268 123 T C 1.923 176.804 174.700 0.301 0.000 1.073 123 T CA 1.340 63.684 62.100 0.406 0.000 1.134 123 T CB -0.100 68.999 68.868 0.385 0.000 0.884 123 T HN 0.136 nan 8.240 nan 0.000 0.479 124 T N 2.672 117.359 114.554 0.221 0.000 2.809 124 T HA 0.102 4.456 4.350 0.006 0.000 0.260 124 T C 2.062 176.840 174.700 0.130 0.000 1.039 124 T CA 0.936 63.170 62.100 0.225 0.000 1.141 124 T CB -0.279 68.843 68.868 0.424 0.000 0.869 124 T HN 0.606 nan 8.240 nan 0.000 0.437 125 I N -0.671 119.903 120.570 0.007 0.000 2.676 125 I HA 0.036 4.209 4.170 0.006 0.000 0.259 125 I C 2.237 178.418 176.117 0.106 0.000 1.194 125 I CA 1.134 62.443 61.300 0.016 0.000 1.473 125 I CB -0.189 37.684 38.000 -0.212 0.000 1.096 125 I HN 0.062 nan 8.210 nan 0.000 0.443 126 R N 0.044 120.580 120.500 0.060 0.000 2.064 126 R HA 0.140 4.484 4.340 0.006 0.000 0.210 126 R C 2.190 178.462 176.300 -0.047 0.000 1.221 126 R CA 0.875 57.000 56.100 0.042 0.000 1.055 126 R CB -0.719 29.519 30.300 -0.103 0.000 0.946 126 R HN 0.273 nan 8.270 nan 0.000 0.459 127 Y N 1.535 121.901 120.300 0.110 0.000 2.153 127 Y HA -0.102 4.452 4.550 0.007 0.000 0.289 127 Y C 2.451 178.320 175.900 -0.051 0.000 1.127 127 Y CA 1.036 59.186 58.100 0.084 0.000 1.131 127 Y CB -0.229 38.340 38.460 0.182 0.000 0.995 127 Y HN -0.003 nan 8.280 nan 0.000 0.505 128 L N -0.456 120.814 121.223 0.078 0.000 1.961 128 L HA -0.259 4.085 4.340 0.006 0.000 0.210 128 L C 2.604 179.399 176.870 -0.125 0.000 1.072 128 L CA 1.576 56.343 54.840 -0.121 0.000 0.749 128 L CB -0.702 41.246 42.059 -0.185 0.000 0.889 128 L HN 0.291 nan 8.230 nan 0.000 0.432 129 A N -0.316 122.472 122.820 -0.054 0.000 1.978 129 A HA -0.173 4.151 4.320 0.006 0.000 0.220 129 A C 2.235 179.693 177.584 -0.209 0.000 1.170 129 A CA 1.680 53.692 52.037 -0.042 0.000 0.636 129 A CB -1.327 17.748 19.000 0.125 0.000 0.810 129 A HN 0.598 nan 8.150 nan 0.000 0.448 130 G N -0.571 107.995 108.800 -0.389 0.000 2.446 130 G HA2 -0.237 3.727 3.960 0.006 0.000 0.217 130 G HA3 -0.237 3.727 3.960 0.006 0.000 0.217 130 G C 1.643 176.365 174.900 -0.297 0.000 1.168 130 G CA 1.282 45.959 45.100 -0.704 0.000 0.771 130 G HN 0.495 nan 8.290 nan 0.000 0.551 131 M N -0.518 118.993 119.600 -0.148 0.000 2.156 131 M HA 0.110 4.594 4.480 0.006 0.000 0.264 131 M C 2.444 178.713 176.300 -0.051 0.000 1.067 131 M CA 0.646 55.900 55.300 -0.077 0.000 1.131 131 M CB -0.293 32.251 32.600 -0.093 0.000 1.368 131 M HN 0.110 nan 8.290 nan 0.000 0.416 132 L N -0.089 121.082 121.223 -0.086 0.000 2.042 132 L HA -0.200 4.143 4.340 0.006 0.000 0.210 132 L C 2.766 179.676 176.870 0.066 0.000 1.076 132 L CA 1.864 56.691 54.840 -0.023 0.000 0.749 132 L CB -1.176 40.838 42.059 -0.076 0.000 0.893 132 L HN 0.311 nan 8.230 nan 0.000 0.432 133 S N -0.556 115.153 115.700 0.015 0.000 2.356 133 S HA -0.151 4.323 4.470 0.006 0.000 0.223 133 S C 2.172 176.819 174.600 0.079 0.000 1.032 133 S CA 1.340 59.580 58.200 0.066 0.000 1.005 133 S CB -0.688 62.541 63.200 0.049 0.000 0.867 133 S HN 0.504 nan 8.310 nan 0.000 0.449 134 G N -0.587 108.234 108.800 0.035 0.000 2.442 134 G HA2 -0.221 3.743 3.960 0.006 0.000 0.219 134 G HA3 -0.221 3.743 3.960 0.006 0.000 0.219 134 G C 1.281 176.241 174.900 0.100 0.000 1.141 134 G CA 1.023 46.150 45.100 0.044 0.000 0.763 134 G HN 0.652 nan 8.290 nan 0.000 0.554 135 Y N 1.415 121.712 120.300 -0.005 0.000 2.089 135 Y HA -0.145 4.409 4.550 0.007 0.000 0.282 135 Y C 2.702 178.628 175.900 0.043 0.000 1.139 135 Y CA 1.816 59.919 58.100 0.004 0.000 1.123 135 Y CB 0.021 38.466 38.460 -0.025 0.000 0.980 135 Y HN 0.151 nan 8.280 nan 0.000 0.493 136 D N 0.168 120.609 120.400 0.067 0.000 2.158 136 D HA -0.211 4.433 4.640 0.006 0.000 0.197 136 D C 2.193 178.576 176.300 0.138 0.000 0.995 136 D CA 1.152 55.170 54.000 0.031 0.000 0.846 136 D CB -0.212 40.651 40.800 0.105 0.000 0.941 136 D HN 0.287 nan 8.370 nan 0.000 0.456 137 L N 0.431 121.765 121.223 0.185 0.000 1.973 137 L HA -0.098 4.246 4.340 0.006 0.000 0.208 137 L C 2.625 179.545 176.870 0.084 0.000 1.073 137 L CA 1.096 56.040 54.840 0.174 0.000 0.746 137 L CB -1.252 40.844 42.059 0.062 0.000 0.891 137 L HN 0.120 nan 8.230 nan 0.000 0.433 138 L N -0.799 120.430 121.223 0.011 0.000 2.265 138 L HA -0.216 4.127 4.340 0.006 0.000 0.215 138 L C 2.370 179.195 176.870 -0.074 0.000 1.117 138 L CA 0.648 55.477 54.840 -0.019 0.000 0.782 138 L CB -0.344 41.707 42.059 -0.014 0.000 0.914 138 L HN 0.350 nan 8.230 nan 0.000 0.441 139 Q N -0.440 119.257 119.800 -0.172 0.000 2.398 139 Q HA 0.061 4.404 4.340 0.006 0.000 0.204 139 Q C 1.364 177.301 176.000 -0.105 0.000 0.932 139 Q CA 1.014 56.672 55.803 -0.241 0.000 0.916 139 Q CB 0.469 28.869 28.738 -0.562 0.000 1.024 139 Q HN 0.387 nan 8.270 nan 0.000 0.504 140 G N -0.263 108.530 108.800 -0.012 0.000 2.667 140 G HA2 0.120 4.084 3.960 0.006 0.000 0.209 140 G HA3 0.120 4.084 3.960 0.006 0.000 0.209 140 G C -1.569 173.378 174.900 0.079 0.000 1.963 140 G CA 0.223 45.352 45.100 0.050 0.000 0.728 140 G HN 0.185 nan 8.290 nan 0.000 0.807 141 P HA -0.015 nan 4.420 nan 0.000 0.217 141 P C 1.034 178.403 177.300 0.115 0.000 1.148 141 P CA 2.018 65.163 63.100 0.076 0.000 0.828 141 P CB 0.061 31.782 31.700 0.036 0.000 0.783 142 A N -0.729 122.196 122.820 0.176 0.000 2.610 142 A HA 0.171 4.495 4.320 0.006 0.000 0.286 142 A C 2.039 179.664 177.584 0.068 0.000 1.306 142 A CA -0.325 51.806 52.037 0.156 0.000 0.942 142 A CB -0.807 18.291 19.000 0.162 0.000 1.112 142 A HN 0.047 nan 8.150 nan 0.000 0.527 143 K N 0.848 121.275 120.400 0.044 0.000 2.074 143 K HA -0.149 4.175 4.320 0.006 0.000 0.209 143 K C -0.151 176.457 176.600 0.013 0.000 1.048 143 K CA 1.414 57.709 56.287 0.013 0.000 0.926 143 K CB -0.092 32.410 32.500 0.003 0.000 0.713 143 K HN 0.498 nan 8.250 nan 0.000 0.444 144 N N 1.437 120.150 118.700 0.021 0.000 3.034 144 N HA 0.057 4.800 4.740 0.006 0.000 0.265 144 N C 0.062 175.585 175.510 0.021 0.000 1.166 144 N CA 0.153 53.213 53.050 0.017 0.000 1.081 144 N CB 1.351 39.847 38.487 0.014 0.000 1.378 144 N HN 0.186 nan 8.380 nan 0.000 0.520 145 L N 0.142 121.374 121.223 0.015 0.000 2.877 145 L HA 0.288 4.631 4.340 0.006 0.000 0.275 145 L C -0.734 176.137 176.870 0.001 0.000 1.027 145 L CA 0.672 55.517 54.840 0.009 0.000 1.135 145 L CB 0.663 42.727 42.059 0.008 0.000 2.080 145 L HN -0.085 nan 8.230 nan 0.000 0.560 146 V N 1.517 121.433 119.914 0.004 0.000 2.555 146 V HA 0.381 4.505 4.120 0.006 0.000 0.302 146 V C 0.226 176.325 176.094 0.010 0.000 1.038 146 V CA -0.615 61.688 62.300 0.005 0.000 0.887 146 V CB 1.687 33.514 31.823 0.007 0.000 0.991 146 V HN 0.140 nan 8.190 nan 0.000 0.434 147 D N 1.548 121.955 120.400 0.011 0.000 2.113 147 D HA -0.059 4.585 4.640 0.006 0.000 0.206 147 D C 0.989 177.299 176.300 0.016 0.000 0.979 147 D CA 0.719 54.727 54.000 0.013 0.000 0.862 147 D CB -0.112 40.695 40.800 0.013 0.000 1.013 147 D HN 0.541 nan 8.370 nan 0.000 0.455 148 N N 1.630 120.342 118.700 0.020 0.000 2.365 148 N HA -0.126 4.618 4.740 0.006 0.000 0.265 148 N C 0.744 176.272 175.510 0.028 0.000 1.288 148 N CA 0.372 53.436 53.050 0.024 0.000 0.869 148 N CB 1.458 39.962 38.487 0.027 0.000 1.071 148 N HN 0.045 nan 8.380 nan 0.000 0.480 149 Q N 3.092 122.910 119.800 0.029 0.000 2.250 149 Q HA 0.004 4.348 4.340 0.006 0.000 0.200 149 Q C 0.577 176.604 176.000 0.046 0.000 0.941 149 Q CA 1.125 56.950 55.803 0.036 0.000 0.872 149 Q CB 0.173 28.930 28.738 0.031 0.000 0.965 149 Q HN 0.543 nan 8.270 nan 0.000 0.480 150 D N 0.282 120.704 120.400 0.036 0.000 2.133 150 D HA -0.193 4.451 4.640 0.006 0.000 0.195 150 D C 1.736 178.060 176.300 0.039 0.000 0.997 150 D CA 1.343 55.363 54.000 0.033 0.000 0.840 150 D CB -0.182 40.633 40.800 0.025 0.000 0.947 150 D HN 0.319 nan 8.370 nan 0.000 0.452 151 L N 0.384 121.633 121.223 0.043 0.000 1.994 151 L HA -0.154 4.190 4.340 0.006 0.000 0.208 151 L C 2.609 179.520 176.870 0.068 0.000 1.071 151 L CA 0.871 55.741 54.840 0.050 0.000 0.745 151 L CB -0.502 41.588 42.059 0.052 0.000 0.892 151 L HN 0.028 nan 8.230 nan 0.000 0.431 152 I N 0.124 120.745 120.570 0.085 0.000 2.236 152 I HA -0.347 3.827 4.170 0.006 0.000 0.249 152 I C 1.918 178.174 176.117 0.231 0.000 1.102 152 I CA 1.430 62.816 61.300 0.143 0.000 1.365 152 I CB -0.459 37.605 38.000 0.108 0.000 1.051 152 I HN 0.383 nan 8.210 nan 0.000 0.420 153 D N 0.487 120.976 120.400 0.149 0.000 2.289 153 D HA -0.033 4.611 4.640 0.006 0.000 0.207 153 D C 2.173 178.453 176.300 -0.033 0.000 0.966 153 D CA 1.109 55.163 54.000 0.090 0.000 0.868 153 D CB -0.097 40.745 40.800 0.070 0.000 0.943 153 D HN 0.407 nan 8.370 nan 0.000 0.514 154 G N 1.440 110.237 108.800 -0.005 0.000 2.432 154 G HA2 -0.187 3.777 3.960 0.006 0.000 0.219 154 G HA3 -0.187 3.777 3.960 0.006 0.000 0.219 154 G C 1.819 176.669 174.900 -0.084 0.000 1.135 154 G CA 0.204 45.282 45.100 -0.037 0.000 0.767 154 G HN 0.215 nan 8.290 nan 0.000 0.550 155 L N -0.445 120.741 121.223 -0.062 0.000 2.012 155 L HA -0.084 4.260 4.340 0.006 0.000 0.210 155 L C 2.697 179.410 176.870 -0.261 0.000 1.073 155 L CA 0.757 55.535 54.840 -0.103 0.000 0.748 155 L CB -0.556 41.505 42.059 0.004 0.000 0.891 155 L HN 0.227 nan 8.230 nan 0.000 0.431 156 L N -0.132 120.836 121.223 -0.426 0.000 2.093 156 L HA -0.183 4.161 4.340 0.006 0.000 0.208 156 L C 2.005 178.656 176.870 -0.364 0.000 1.085 156 L CA 1.798 56.308 54.840 -0.551 0.000 0.755 156 L CB -0.686 40.853 42.059 -0.867 0.000 0.904 156 L HN 0.175 nan 8.230 nan 0.000 0.435 157 D N -0.910 119.328 120.400 -0.271 0.000 2.084 157 D HA -0.170 4.474 4.640 0.006 0.000 0.196 157 D C 2.173 178.320 176.300 -0.256 0.000 0.985 157 D CA 1.076 54.951 54.000 -0.209 0.000 0.826 157 D CB -0.126 40.592 40.800 -0.137 0.000 0.978 157 D HN 0.365 nan 8.370 nan 0.000 0.456 158 Q N 0.448 120.086 119.800 -0.270 0.000 2.124 158 Q HA -0.064 4.280 4.340 0.006 0.000 0.202 158 Q C 2.306 177.938 176.000 -0.612 0.000 0.977 158 Q CA 0.777 56.343 55.803 -0.395 0.000 0.850 158 Q CB -0.356 28.208 28.738 -0.291 0.000 0.901 158 Q HN 0.169 nan 8.270 nan 0.000 0.429 159 S N 0.672 116.071 115.700 -0.502 0.000 2.383 159 S HA -0.168 4.305 4.470 0.006 0.000 0.229 159 S C 1.889 176.129 174.600 -0.601 0.000 1.030 159 S CA 1.337 59.208 58.200 -0.547 0.000 1.002 159 S CB -0.141 62.795 63.200 -0.441 0.000 0.829 159 S HN 0.330 nan 8.310 nan 0.000 0.467 160 R N 1.410 121.613 120.500 -0.496 0.000 2.073 160 R HA 0.008 4.351 4.340 0.006 0.000 0.229 160 R C 1.826 177.902 176.300 -0.374 0.000 1.120 160 R CA 1.195 57.016 56.100 -0.465 0.000 0.967 160 R CB -0.179 29.968 30.300 -0.256 0.000 0.862 160 R HN 0.282 nan 8.270 nan 0.000 0.436 161 N N 1.104 119.601 118.700 -0.339 0.000 2.104 161 N HA -0.204 4.540 4.740 0.006 0.000 0.190 161 N C 1.677 176.997 175.510 -0.317 0.000 1.024 161 N CA 1.081 53.975 53.050 -0.260 0.000 0.853 161 N CB -0.352 37.991 38.487 -0.240 0.000 1.008 161 N HN 0.193 nan 8.380 nan 0.000 0.424 162 L N 1.137 122.016 121.223 -0.573 0.000 2.027 162 L HA 0.033 4.376 4.340 0.006 0.000 0.206 162 L C 2.095 178.759 176.870 -0.344 0.000 1.074 162 L CA 1.627 56.131 54.840 -0.560 0.000 0.745 162 L CB -1.044 40.472 42.059 -0.905 0.000 0.898 162 L HN 0.126 nan 8.230 nan 0.000 0.433 163 A N -1.000 121.523 122.820 -0.496 0.000 2.019 163 A HA -0.190 4.133 4.320 0.006 0.000 0.219 163 A C 1.935 179.477 177.584 -0.070 0.000 1.164 163 A CA 1.787 53.502 52.037 -0.536 0.000 0.644 163 A CB -0.723 17.566 19.000 -1.185 0.000 0.805 163 A HN 0.562 nan 8.150 nan 0.000 0.449 164 D N -0.426 119.955 120.400 -0.031 0.000 2.194 164 D HA -0.077 4.567 4.640 0.006 0.000 0.204 164 D C 2.091 178.490 176.300 0.165 0.000 0.964 164 D CA 1.673 55.760 54.000 0.145 0.000 0.846 164 D CB -0.219 40.646 40.800 0.109 0.000 0.962 164 D HN 0.456 nan 8.370 nan 0.000 0.490 165 V N -1.437 118.546 119.914 0.116 0.000 3.461 165 V HA 0.070 4.194 4.120 0.006 0.000 0.267 165 V C 1.814 178.031 176.094 0.205 0.000 1.186 165 V CA 0.739 63.168 62.300 0.214 0.000 1.154 165 V CB -0.507 31.422 31.823 0.176 0.000 0.802 165 V HN 0.067 nan 8.190 nan 0.000 0.474 166 L N 0.145 121.418 121.223 0.083 0.000 2.500 166 L HA 0.178 4.522 4.340 0.006 0.000 0.219 166 L C 2.599 179.401 176.870 -0.113 0.000 1.057 166 L CA 0.752 55.544 54.840 -0.080 0.000 0.854 166 L CB -0.342 41.814 42.059 0.161 0.000 1.078 166 L HN 0.284 nan 8.230 nan 0.000 0.480 167 K N 1.515 122.080 120.400 0.275 0.000 2.173 167 K HA -0.240 4.083 4.320 0.006 0.000 0.207 167 K C 1.967 178.716 176.600 0.248 0.000 1.046 167 K CA 2.082 58.620 56.287 0.417 0.000 0.929 167 K CB -0.947 31.834 32.500 0.467 0.000 0.720 167 K HN 0.364 nan 8.250 nan 0.000 0.453 168 F N 1.364 121.434 119.950 0.200 0.000 2.373 168 F HA 0.060 4.591 4.527 0.006 0.000 0.300 168 F C 2.144 178.019 175.800 0.126 0.000 1.080 168 F CA 0.327 58.383 58.000 0.095 0.000 1.417 168 F CB -0.756 38.196 39.000 -0.080 0.000 1.070 168 F HN 0.047 nan 8.300 nan 0.000 0.546 169 A N 0.444 123.080 122.820 -0.306 0.000 1.972 169 A HA -0.082 4.242 4.320 0.006 0.000 0.219 169 A C 1.752 179.284 177.584 -0.087 0.000 1.169 169 A CA 1.307 53.220 52.037 -0.206 0.000 0.635 169 A CB -1.480 17.259 19.000 -0.435 0.000 0.810 169 A HN 0.451 nan 8.150 nan 0.000 0.446 170 F N -0.091 119.845 119.950 -0.022 0.000 2.811 170 F HA 0.087 4.618 4.527 0.006 0.000 0.301 170 F C 0.645 176.473 175.800 0.047 0.000 1.151 170 F CA 0.001 57.984 58.000 -0.027 0.000 1.412 170 F CB 0.128 39.071 39.000 -0.095 0.000 1.113 170 F HN 0.048 nan 8.300 nan 0.000 0.579 171 D N 1.567 122.125 120.400 0.264 0.000 2.671 171 D HA 0.037 4.681 4.640 0.006 0.000 0.228 171 D C 0.480 176.900 176.300 0.200 0.000 1.102 171 D CA 0.323 54.453 54.000 0.217 0.000 1.044 171 D CB -0.214 40.720 40.800 0.223 0.000 1.113 171 D HN 0.201 nan 8.370 nan 0.000 0.480 172 T N -1.936 112.707 114.554 0.148 0.000 2.888 172 T HA 0.526 4.880 4.350 0.006 0.000 0.288 172 T C -1.760 172.971 174.700 0.053 0.000 1.063 172 T CA -1.430 60.730 62.100 0.100 0.000 1.010 172 T CB 1.657 70.514 68.868 -0.019 0.000 1.214 172 T HN -0.241 nan 8.240 nan 0.000 0.533 173 P HA -0.040 nan 4.420 nan 0.000 0.215 173 P C 1.810 179.109 177.300 -0.001 0.000 1.157 173 P CA 1.438 64.543 63.100 0.008 0.000 0.863 173 P CB -0.010 31.682 31.700 -0.012 0.000 0.787 174 S N -2.582 113.074 115.700 -0.074 0.000 2.458 174 S HA 0.248 4.722 4.470 0.006 0.000 0.223 174 S C 1.780 176.386 174.600 0.009 0.000 1.019 174 S CA 0.952 59.078 58.200 -0.124 0.000 0.937 174 S CB -0.559 62.380 63.200 -0.436 0.000 0.788 174 S HN 0.291 nan 8.310 nan 0.000 0.511 175 G N 0.329 109.136 108.800 0.012 0.000 2.278 175 G HA2 -0.209 3.755 3.960 0.006 0.000 0.210 175 G HA3 -0.209 3.755 3.960 0.006 0.000 0.210 175 G C 0.038 174.993 174.900 0.090 0.000 1.000 175 G CA -0.197 44.983 45.100 0.134 0.000 0.635 175 G HN 0.682 nan 8.290 nan 0.000 0.495 176 V N 4.927 124.776 119.914 -0.108 0.000 2.458 176 V HA 0.312 4.436 4.120 0.006 0.000 0.287 176 V C -0.683 175.236 176.094 -0.292 0.000 1.009 176 V CA -0.285 61.891 62.300 -0.206 0.000 1.091 176 V CB 0.789 32.395 31.823 -0.362 0.000 0.960 176 V HN 0.388 nan 8.190 nan 0.000 0.476 177 P HA 0.139 nan 4.420 nan 0.000 0.275 177 P C -1.146 175.904 177.300 -0.416 0.000 1.266 177 P CA -0.380 62.409 63.100 -0.518 0.000 0.793 177 P CB 0.690 31.683 31.700 -1.177 0.000 1.074 178 Y N 0.206 120.348 120.300 -0.264 0.000 2.341 178 Y HA 0.148 4.702 4.550 0.006 0.000 0.340 178 Y C 1.915 177.717 175.900 -0.164 0.000 0.997 178 Y CA 0.157 58.166 58.100 -0.152 0.000 1.149 178 Y CB 0.585 39.011 38.460 -0.057 0.000 1.171 178 Y HN 0.356 nan 8.280 nan 0.000 0.494 179 N N 2.350 121.054 118.700 0.007 0.000 2.135 179 N HA -0.134 4.609 4.740 0.006 0.000 0.186 179 N C -0.629 174.926 175.510 0.075 0.000 1.027 179 N CA 0.984 54.039 53.050 0.009 0.000 0.849 179 N CB 0.025 38.511 38.487 -0.001 0.000 1.002 179 N HN 0.650 nan 8.380 nan 0.000 0.425 180 N N 0.454 119.214 118.700 0.100 0.000 2.437 180 N HA 0.317 5.060 4.740 0.006 0.000 0.243 180 N C -0.735 174.844 175.510 0.114 0.000 1.041 180 N CA -0.342 52.772 53.050 0.107 0.000 0.940 180 N CB 1.096 39.638 38.487 0.090 0.000 1.133 180 N HN 0.322 nan 8.380 nan 0.000 0.506 181 I N -1.788 118.860 120.570 0.129 0.000 3.108 181 I HA 0.596 4.770 4.170 0.006 0.000 0.312 181 I C -0.782 175.461 176.117 0.210 0.000 1.095 181 I CA -1.102 60.303 61.300 0.176 0.000 1.000 181 I CB 2.209 40.344 38.000 0.225 0.000 1.229 181 I HN 0.195 nan 8.210 nan 0.000 0.454 182 N N 3.034 121.889 118.700 0.257 0.000 2.800 182 N HA 0.313 5.057 4.740 0.006 0.000 0.240 182 N C 0.794 176.501 175.510 0.328 0.000 1.096 182 N CA -0.580 52.595 53.050 0.207 0.000 0.877 182 N CB 0.890 39.431 38.487 0.091 0.000 1.138 182 N HN 0.891 nan 8.380 nan 0.000 0.509 183 I N -0.435 120.400 120.570 0.441 0.000 2.597 183 I HA -0.202 3.972 4.170 0.006 0.000 0.262 183 I C 0.940 177.267 176.117 0.350 0.000 1.194 183 I CA 1.190 62.840 61.300 0.583 0.000 1.437 183 I CB -0.255 38.028 38.000 0.471 0.000 1.096 183 I HN 0.133 nan 8.210 nan 0.000 0.451 184 T N 0.738 115.388 114.554 0.160 0.000 2.901 184 T HA -0.038 4.315 4.350 0.006 0.000 0.252 184 T C 1.977 176.548 174.700 -0.214 0.000 1.035 184 T CA 1.613 63.717 62.100 0.006 0.000 1.142 184 T CB -0.125 68.750 68.868 0.011 0.000 0.869 184 T HN 0.683 nan 8.240 nan 0.000 0.442 185 S N -0.076 115.516 115.700 -0.180 0.000 2.524 185 S HA 0.079 4.553 4.470 0.006 0.000 0.216 185 S C 0.611 175.009 174.600 -0.336 0.000 0.987 185 S CA 0.314 58.347 58.200 -0.279 0.000 0.909 185 S CB -0.532 62.587 63.200 -0.134 0.000 0.781 185 S HN 0.747 nan 8.310 nan 0.000 0.521 186 H N -0.558 118.316 119.070 -0.326 0.000 3.415 186 H HA -0.131 4.429 4.556 0.006 0.000 0.213 186 H C 0.843 175.975 175.328 -0.326 0.000 1.091 186 H CA -0.090 55.520 56.048 -0.729 0.000 1.182 186 H CB -1.763 27.545 29.762 -0.757 0.000 1.160 186 H HN 0.635 nan 8.280 nan 0.000 0.319 187 G N 0.718 109.484 108.800 -0.058 0.000 2.634 187 G HA2 0.364 4.327 3.960 0.006 0.000 0.255 187 G HA3 0.364 4.327 3.960 0.006 0.000 0.255 187 G C 0.192 175.063 174.900 -0.048 0.000 1.205 187 G CA 0.110 45.171 45.100 -0.064 0.000 0.884 187 G HN 0.462 nan 8.290 nan 0.000 0.549 188 N N -1.722 116.878 118.700 -0.166 0.000 2.509 188 N HA 0.220 4.964 4.740 0.006 0.000 0.280 188 N C 0.558 176.001 175.510 -0.112 0.000 1.306 188 N CA -0.715 52.197 53.050 -0.230 0.000 0.782 188 N CB 1.500 39.478 38.487 -0.849 0.000 1.493 188 N HN 0.335 nan 8.380 nan 0.000 0.498 189 D N -0.470 119.924 120.400 -0.011 0.000 2.228 189 D HA -0.156 4.488 4.640 0.006 0.000 0.203 189 D C 1.000 177.332 176.300 0.053 0.000 0.988 189 D CA 2.096 56.127 54.000 0.052 0.000 0.864 189 D CB -0.475 40.389 40.800 0.105 0.000 0.928 189 D HN 0.962 nan 8.370 nan 0.000 0.469 190 G N -0.016 108.825 108.800 0.067 0.000 2.176 190 G HA2 -0.247 3.717 3.960 0.006 0.000 0.253 190 G HA3 -0.247 3.717 3.960 0.006 0.000 0.253 190 G C 0.535 175.522 174.900 0.145 0.000 0.979 190 G CA 0.736 45.889 45.100 0.089 0.000 0.641 190 G HN 0.762 nan 8.290 nan 0.000 0.530 191 A N 0.169 123.091 122.820 0.169 0.000 2.507 191 A HA 0.561 4.885 4.320 0.006 0.000 0.235 191 A C 1.673 179.292 177.584 0.058 0.000 1.070 191 A CA 1.844 53.935 52.037 0.090 0.000 0.768 191 A CB 0.211 19.248 19.000 0.062 0.000 1.011 191 A HN 1.634 nan 8.150 nan 0.000 0.502 192 T N -2.068 112.476 114.554 -0.017 0.000 3.022 192 T HA 0.326 4.680 4.350 0.006 0.000 0.250 192 T C 0.562 175.182 174.700 -0.134 0.000 1.060 192 T CA 0.848 62.911 62.100 -0.061 0.000 1.013 192 T CB -0.518 68.324 68.868 -0.044 0.000 0.982 192 T HN 1.368 nan 8.240 nan 0.000 0.508 193 T N -0.479 113.991 114.554 -0.140 0.000 2.864 193 T HA 0.671 5.025 4.350 0.006 0.000 0.299 193 T C -1.663 172.917 174.700 -0.199 0.000 1.166 193 T CA -0.934 61.053 62.100 -0.187 0.000 1.007 193 T CB 2.033 70.809 68.868 -0.153 0.000 1.219 193 T HN 0.060 nan 8.240 nan 0.000 0.506 194 N N -0.596 117.957 118.700 -0.244 0.000 2.258 194 N HA 0.636 5.380 4.740 0.006 0.000 0.299 194 N C 0.196 175.564 175.510 -0.237 0.000 1.047 194 N CA -0.158 52.751 53.050 -0.235 0.000 0.814 194 N CB 1.924 40.242 38.487 -0.281 0.000 1.413 194 N HN 1.097 nan 8.380 nan 0.000 0.478 195 G N 1.763 110.440 108.800 -0.204 0.000 2.594 195 G HA2 0.083 4.047 3.960 0.006 0.000 0.243 195 G HA3 0.083 4.047 3.960 0.006 0.000 0.243 195 G C 1.166 175.919 174.900 -0.245 0.000 1.229 195 G CA -0.420 44.558 45.100 -0.203 0.000 0.843 195 G HN 0.649 nan 8.290 nan 0.000 0.578 196 L N 1.419 122.505 121.223 -0.228 0.000 1.955 196 L HA -0.188 4.155 4.340 0.006 0.000 0.213 196 L C 3.174 179.896 176.870 -0.246 0.000 1.072 196 L CA 2.230 56.903 54.840 -0.279 0.000 0.755 196 L CB -0.564 41.361 42.059 -0.223 0.000 0.888 196 L HN 0.648 nan 8.230 nan 0.000 0.432 197 A N -0.367 122.327 122.820 -0.210 0.000 1.883 197 A HA -0.227 4.097 4.320 0.006 0.000 0.217 197 A C 2.124 179.479 177.584 -0.382 0.000 1.186 197 A CA 2.430 54.319 52.037 -0.248 0.000 0.624 197 A CB -1.194 17.618 19.000 -0.314 0.000 0.822 197 A HN 0.518 nan 8.150 nan 0.000 0.444 198 V N -2.978 116.631 119.914 -0.508 0.000 2.720 198 V HA -0.136 3.988 4.120 0.006 0.000 0.256 198 V C 1.987 177.982 176.094 -0.166 0.000 1.082 198 V CA 2.544 64.566 62.300 -0.463 0.000 1.101 198 V CB -1.472 30.130 31.823 -0.368 0.000 0.693 198 V HN 0.434 nan 8.190 nan 0.000 0.479 199 T N 1.046 115.495 114.554 -0.174 0.000 2.953 199 T HA 0.209 4.562 4.350 0.006 0.000 0.247 199 T C 1.564 176.258 174.700 -0.010 0.000 1.029 199 T CA 1.139 63.166 62.100 -0.123 0.000 1.144 199 T CB -0.292 68.457 68.868 -0.198 0.000 0.870 199 T HN 0.641 nan 8.240 nan 0.000 0.446 200 G N 1.121 109.928 108.800 0.013 0.000 3.496 200 G HA2 0.271 4.235 3.960 0.006 0.000 0.273 200 G HA3 0.271 4.235 3.960 0.006 0.000 0.273 200 G C 0.188 175.195 174.900 0.178 0.000 1.279 200 G CA -0.090 45.128 45.100 0.197 0.000 1.041 200 G HN 0.387 nan 8.290 nan 0.000 0.539 201 T N 0.687 115.298 114.554 0.094 0.000 3.584 201 T HA 0.318 4.672 4.350 0.006 0.000 0.259 201 T C 0.970 175.796 174.700 0.210 0.000 1.009 201 T CA -0.261 61.790 62.100 -0.082 0.000 1.103 201 T CB 0.109 68.909 68.868 -0.113 0.000 1.099 201 T HN 0.168 nan 8.240 nan 0.000 0.539 202 L N -0.346 121.078 121.223 0.335 0.000 2.885 202 L HA 0.146 4.490 4.340 0.006 0.000 0.251 202 L C 2.511 179.640 176.870 0.432 0.000 1.071 202 L CA -0.038 55.043 54.840 0.401 0.000 0.956 202 L CB -0.284 41.884 42.059 0.181 0.000 1.483 202 L HN 0.264 nan 8.230 nan 0.000 0.525 203 V N -1.025 119.090 119.914 0.334 0.000 2.278 203 V HA -0.352 3.772 4.120 0.006 0.000 0.251 203 V C 2.229 178.372 176.094 0.083 0.000 1.062 203 V CA 1.996 64.429 62.300 0.221 0.000 1.038 203 V CB -0.857 31.092 31.823 0.211 0.000 0.646 203 V HN 0.410 nan 8.190 nan 0.000 0.447 204 L N 0.888 122.123 121.223 0.020 0.000 1.944 204 L HA -0.225 4.119 4.340 0.006 0.000 0.218 204 L C 3.229 179.972 176.870 -0.212 0.000 1.075 204 L CA 2.784 57.437 54.840 -0.312 0.000 0.767 204 L CB -0.534 41.148 42.059 -0.629 0.000 0.890 204 L HN 0.609 nan 8.230 nan 0.000 0.434 205 E N -1.076 119.132 120.200 0.014 0.000 2.208 205 E HA -0.238 4.116 4.350 0.006 0.000 0.193 205 E C 1.941 178.505 176.600 -0.059 0.000 0.988 205 E CA 1.160 57.539 56.400 -0.034 0.000 0.828 205 E CB -0.671 29.037 29.700 0.013 0.000 0.763 205 E HN 0.608 nan 8.360 nan 0.000 0.478 206 W N 2.319 123.593 121.300 -0.043 0.000 2.407 206 W HA -0.020 4.644 4.660 0.006 0.000 0.305 206 W C 2.560 179.065 176.519 -0.022 0.000 1.196 206 W CA 1.840 59.166 57.345 -0.032 0.000 1.311 206 W CB -0.742 28.725 29.460 0.013 0.000 1.135 206 W HN 0.006 nan 8.180 nan 0.000 0.514 207 T N 0.038 114.692 114.554 0.166 0.000 2.746 207 T HA -0.240 4.114 4.350 0.006 0.000 0.267 207 T C 1.774 176.493 174.700 0.030 0.000 1.039 207 T CA 1.728 63.888 62.100 0.100 0.000 1.142 207 T CB -0.281 68.608 68.868 0.035 0.000 0.866 207 T HN -0.096 nan 8.240 nan 0.000 0.444 208 R N 0.999 121.425 120.500 -0.124 0.000 2.120 208 R HA 0.006 4.350 4.340 0.006 0.000 0.234 208 R C 2.119 178.405 176.300 -0.024 0.000 1.123 208 R CA 1.028 57.070 56.100 -0.096 0.000 0.975 208 R CB -1.027 29.153 30.300 -0.200 0.000 0.866 208 R HN 0.328 nan 8.270 nan 0.000 0.446 209 L N -0.056 121.117 121.223 -0.082 0.000 2.046 209 L HA -0.047 4.297 4.340 0.006 0.000 0.208 209 L C 1.890 178.785 176.870 0.042 0.000 1.077 209 L CA 1.958 56.719 54.840 -0.131 0.000 0.747 209 L CB -0.765 41.066 42.059 -0.381 0.000 0.896 209 L HN 0.154 nan 8.230 nan 0.000 0.432 210 S N -0.380 115.410 115.700 0.150 0.000 2.382 210 S HA -0.163 4.311 4.470 0.006 0.000 0.228 210 S C 1.514 176.181 174.600 0.113 0.000 1.027 210 S CA 1.294 59.602 58.200 0.181 0.000 0.991 210 S CB -0.437 62.865 63.200 0.169 0.000 0.823 210 S HN 0.527 nan 8.310 nan 0.000 0.469 211 D N 1.301 121.769 120.400 0.114 0.000 2.178 211 D HA 0.026 4.670 4.640 0.006 0.000 0.202 211 D C 1.517 177.865 176.300 0.080 0.000 0.974 211 D CA 0.748 54.814 54.000 0.111 0.000 0.841 211 D CB -0.136 40.772 40.800 0.181 0.000 0.953 211 D HN 0.320 nan 8.370 nan 0.000 0.478 212 L N -0.005 121.258 121.223 0.066 0.000 2.567 212 L HA 0.081 4.425 4.340 0.006 0.000 0.225 212 L C 1.962 178.844 176.870 0.021 0.000 1.119 212 L CA 0.760 55.632 54.840 0.053 0.000 0.871 212 L CB -0.017 42.070 42.059 0.045 0.000 1.036 212 L HN 0.124 nan 8.230 nan 0.000 0.459 213 T N -5.382 109.191 114.554 0.032 0.000 3.038 213 T HA 0.264 4.618 4.350 0.006 0.000 0.244 213 T C 1.542 176.261 174.700 0.033 0.000 1.016 213 T CA 0.711 62.831 62.100 0.033 0.000 1.098 213 T CB 0.852 69.774 68.868 0.090 0.000 0.954 213 T HN 0.263 nan 8.240 nan 0.000 0.469 214 G N 1.451 110.275 108.800 0.040 0.000 2.213 214 G HA2 -0.187 3.777 3.960 0.006 0.000 0.226 214 G HA3 -0.187 3.777 3.960 0.006 0.000 0.226 214 G C -0.169 174.735 174.900 0.006 0.000 0.992 214 G CA 0.076 45.189 45.100 0.021 0.000 0.632 214 G HN 0.725 nan 8.290 nan 0.000 0.511 215 D N 1.399 121.802 120.400 0.006 0.000 2.393 215 D HA 0.396 5.040 4.640 0.006 0.000 0.232 215 D C 1.413 177.665 176.300 -0.080 0.000 1.192 215 D CA -0.271 53.687 54.000 -0.070 0.000 0.882 215 D CB 0.291 41.007 40.800 -0.141 0.000 1.038 215 D HN 0.512 nan 8.370 nan 0.000 0.499 216 E N 2.342 122.504 120.200 -0.063 0.000 2.515 216 E HA -0.151 4.202 4.350 0.006 0.000 0.201 216 E C 1.298 177.855 176.600 -0.072 0.000 1.071 216 E CA 0.147 56.527 56.400 -0.032 0.000 0.880 216 E CB 0.369 30.058 29.700 -0.019 0.000 0.828 216 E HN 0.657 nan 8.360 nan 0.000 0.540 217 E N 0.588 120.667 120.200 -0.201 0.000 2.038 217 E HA -0.239 4.115 4.350 0.006 0.000 0.195 217 E C 1.320 177.832 176.600 -0.147 0.000 1.000 217 E CA 1.295 57.546 56.400 -0.249 0.000 0.803 217 E CB -0.067 29.372 29.700 -0.436 0.000 0.750 217 E HN 0.306 nan 8.360 nan 0.000 0.448 218 Y N 0.346 120.691 120.300 0.076 0.000 2.165 218 Y HA -0.165 4.389 4.550 0.007 0.000 0.286 218 Y C 2.374 178.383 175.900 0.182 0.000 1.155 218 Y CA 1.045 59.267 58.100 0.204 0.000 1.164 218 Y CB -1.037 37.498 38.460 0.125 0.000 0.978 218 Y HN 0.189 nan 8.280 nan 0.000 0.513 219 A N 0.317 123.282 122.820 0.241 0.000 1.873 219 A HA -0.167 4.157 4.320 0.006 0.000 0.215 219 A C 2.218 179.855 177.584 0.088 0.000 1.186 219 A CA 1.608 53.751 52.037 0.177 0.000 0.616 219 A CB -0.508 18.586 19.000 0.157 0.000 0.823 219 A HN 0.404 nan 8.150 nan 0.000 0.442 220 K N -0.278 120.142 120.400 0.034 0.000 2.097 220 K HA -0.055 4.269 4.320 0.006 0.000 0.206 220 K C 1.877 178.434 176.600 -0.071 0.000 1.049 220 K CA 1.255 57.541 56.287 -0.003 0.000 0.933 220 K CB -0.428 32.062 32.500 -0.017 0.000 0.717 220 K HN 0.442 nan 8.250 nan 0.000 0.442 221 L N 1.056 122.173 121.223 -0.176 0.000 1.955 221 L HA -0.272 4.072 4.340 0.006 0.000 0.213 221 L C 2.768 179.281 176.870 -0.596 0.000 1.072 221 L CA 1.897 56.459 54.840 -0.463 0.000 0.755 221 L CB -0.786 40.806 42.059 -0.779 0.000 0.888 221 L HN 0.294 nan 8.230 nan 0.000 0.432 222 S N -0.773 114.564 115.700 -0.604 0.000 2.356 222 S HA -0.256 4.218 4.470 0.006 0.000 0.223 222 S C 1.847 176.452 174.600 0.009 0.000 1.032 222 S CA 1.140 59.148 58.200 -0.321 0.000 1.005 222 S CB -0.644 62.440 63.200 -0.193 0.000 0.867 222 S HN 0.457 nan 8.310 nan 0.000 0.449 223 Q N 0.977 120.817 119.800 0.067 0.000 2.170 223 Q HA -0.100 4.244 4.340 0.006 0.000 0.203 223 Q C 2.174 178.250 176.000 0.126 0.000 0.976 223 Q CA 1.474 57.382 55.803 0.175 0.000 0.858 223 Q CB -0.272 28.595 28.738 0.216 0.000 0.907 223 Q HN 0.536 nan 8.270 nan 0.000 0.433 224 K N 1.346 121.786 120.400 0.067 0.000 2.032 224 K HA -0.146 4.178 4.320 0.006 0.000 0.209 224 K C 1.876 178.568 176.600 0.152 0.000 1.048 224 K CA 1.588 57.915 56.287 0.065 0.000 0.927 224 K CB -0.505 32.036 32.500 0.069 0.000 0.712 224 K HN 0.167 nan 8.250 nan 0.000 0.441 225 A N 0.412 123.360 122.820 0.214 0.000 1.902 225 A HA -0.170 4.154 4.320 0.006 0.000 0.217 225 A C 2.164 179.896 177.584 0.246 0.000 1.181 225 A CA 1.986 54.193 52.037 0.284 0.000 0.623 225 A CB -0.751 18.403 19.000 0.258 0.000 0.818 225 A HN 0.531 nan 8.150 nan 0.000 0.443 226 E N 0.857 121.171 120.200 0.190 0.000 2.077 226 E HA -0.183 4.171 4.350 0.006 0.000 0.193 226 E C 2.171 178.838 176.600 0.113 0.000 0.989 226 E CA 1.957 58.464 56.400 0.179 0.000 0.800 226 E CB -0.355 29.496 29.700 0.251 0.000 0.746 226 E HN 0.684 nan 8.360 nan 0.000 0.452 227 S N -0.572 115.157 115.700 0.048 0.000 2.381 227 S HA -0.314 4.160 4.470 0.006 0.000 0.230 227 S C 1.991 176.525 174.600 -0.111 0.000 1.052 227 S CA 1.678 59.831 58.200 -0.080 0.000 1.068 227 S CB -1.160 61.913 63.200 -0.211 0.000 0.918 227 S HN 0.445 nan 8.310 nan 0.000 0.448 228 Y N 2.130 122.446 120.300 0.027 0.000 2.207 228 Y HA 0.043 4.596 4.550 0.006 0.000 0.287 228 Y C 2.414 178.365 175.900 0.086 0.000 1.156 228 Y CA 1.077 59.190 58.100 0.021 0.000 1.182 228 Y CB -0.595 37.826 38.460 -0.066 0.000 0.979 228 Y HN 0.230 nan 8.280 nan 0.000 0.521 229 L N -0.940 120.397 121.223 0.191 0.000 2.141 229 L HA -0.186 4.158 4.340 0.006 0.000 0.209 229 L C 2.093 179.088 176.870 0.208 0.000 1.094 229 L CA 0.869 55.823 54.840 0.190 0.000 0.763 229 L CB -0.580 41.490 42.059 0.017 0.000 0.908 229 L HN 0.272 nan 8.230 nan 0.000 0.437 230 L N -0.428 120.864 121.223 0.115 0.000 2.072 230 L HA -0.114 4.229 4.340 0.006 0.000 0.205 230 L C 0.959 177.864 176.870 0.057 0.000 1.079 230 L CA 1.234 56.099 54.840 0.042 0.000 0.752 230 L CB -0.192 41.831 42.059 -0.060 0.000 0.906 230 L HN 0.133 nan 8.230 nan 0.000 0.436 231 K N 1.472 121.911 120.400 0.066 0.000 2.432 231 K HA 0.255 4.579 4.320 0.006 0.000 0.226 231 K C -2.341 174.336 176.600 0.128 0.000 1.057 231 K CA -1.755 54.570 56.287 0.063 0.000 1.034 231 K CB 0.905 33.422 32.500 0.029 0.000 1.561 231 K HN -0.045 nan 8.250 nan 0.000 0.492 232 P HA 0.000 nan 4.420 nan 0.000 0.270 232 P C -0.962 176.372 177.300 0.057 0.000 1.242 232 P CA 0.062 63.202 63.100 0.067 0.000 0.768 232 P CB 0.799 32.294 31.700 -0.342 0.000 0.820 233 Q N 4.794 124.716 119.800 0.204 0.000 2.347 233 Q HA 0.422 4.765 4.340 0.006 0.000 0.271 233 Q C -2.396 173.713 176.000 0.182 0.000 1.064 233 Q CA -2.325 53.558 55.803 0.135 0.000 0.800 233 Q CB 2.940 31.754 28.738 0.126 0.000 1.304 233 Q HN 0.401 nan 8.270 nan 0.000 0.438 234 P HA -0.056 nan 4.420 nan 0.000 0.272 234 P C 0.451 177.743 177.300 -0.014 0.000 1.240 234 P CA -0.001 63.119 63.100 0.034 0.000 0.791 234 P CB 0.936 32.648 31.700 0.020 0.000 0.978 235 S N 0.224 115.909 115.700 -0.024 0.000 2.419 235 S HA -0.170 4.304 4.470 0.006 0.000 0.235 235 S C 1.843 176.396 174.600 -0.079 0.000 1.019 235 S CA 1.585 59.754 58.200 -0.052 0.000 0.982 235 S CB -1.624 61.553 63.200 -0.038 0.000 0.789 235 S HN 0.617 nan 8.310 nan 0.000 0.490 236 S N 1.359 117.021 115.700 -0.063 0.000 2.447 236 S HA 0.016 4.490 4.470 0.006 0.000 0.233 236 S C 1.711 176.254 174.600 -0.095 0.000 1.006 236 S CA 0.951 59.108 58.200 -0.072 0.000 0.957 236 S CB -0.776 62.396 63.200 -0.047 0.000 0.773 236 S HN 0.477 nan 8.310 nan 0.000 0.507 237 S N 1.058 116.686 115.700 -0.120 0.000 2.607 237 S HA 0.125 4.599 4.470 0.006 0.000 0.224 237 S C 0.626 175.051 174.600 -0.292 0.000 0.969 237 S CA 0.140 58.222 58.200 -0.197 0.000 0.927 237 S CB -0.153 62.897 63.200 -0.249 0.000 0.772 237 S HN 0.669 nan 8.310 nan 0.000 0.533 238 E N 1.258 121.328 120.200 -0.216 0.000 2.969 238 E HA 0.206 4.560 4.350 0.006 0.000 0.213 238 E C -2.180 174.336 176.600 -0.141 0.000 1.107 238 E CA -2.215 54.083 56.400 -0.170 0.000 1.007 238 E CB 0.619 30.228 29.700 -0.152 0.000 1.326 238 E HN 0.051 nan 8.360 nan 0.000 0.432 239 P HA -0.130 nan 4.420 nan 0.000 0.217 239 P C -0.624 176.123 177.300 -0.922 0.000 1.148 239 P CA 1.356 64.224 63.100 -0.387 0.000 0.834 239 P CB 0.112 31.800 31.700 -0.021 0.000 0.783 240 F N -4.529 115.374 119.950 -0.079 0.000 2.645 240 F HA 0.397 4.928 4.527 0.007 0.000 0.310 240 F C -2.537 173.242 175.800 -0.035 0.000 1.102 240 F CA -3.113 54.822 58.000 -0.108 0.000 0.952 240 F CB 0.380 39.270 39.000 -0.183 0.000 1.326 240 F HN -0.476 nan 8.300 nan 0.000 0.456 241 P HA 0.215 nan 4.420 nan 0.000 0.260 241 P C 0.639 178.022 177.300 0.137 0.000 1.207 241 P CA 1.415 64.583 63.100 0.113 0.000 0.780 241 P CB 0.217 31.977 31.700 0.100 0.000 0.789 242 G N 2.764 111.640 108.800 0.126 0.000 2.279 242 G HA2 -0.219 3.744 3.960 0.006 0.000 0.223 242 G HA3 -0.219 3.744 3.960 0.006 0.000 0.223 242 G C -0.299 174.769 174.900 0.280 0.000 1.015 242 G CA -0.556 44.645 45.100 0.168 0.000 0.621 242 G HN 0.430 nan 8.290 nan 0.000 0.506 243 L N 2.591 123.976 121.223 0.271 0.000 2.270 243 L HA 0.621 4.965 4.340 0.006 0.000 0.286 243 L C 1.049 178.031 176.870 0.187 0.000 1.059 243 L CA -0.615 54.426 54.840 0.335 0.000 0.839 243 L CB 0.897 43.157 42.059 0.335 0.000 1.221 243 L HN 0.537 nan 8.230 nan 0.000 0.431 244 V N 0.416 120.400 119.914 0.115 0.000 3.336 244 V HA 0.950 5.074 4.120 0.006 0.000 0.314 244 V C 0.863 176.898 176.094 -0.098 0.000 1.088 244 V CA -0.495 61.668 62.300 -0.229 0.000 1.033 244 V CB 0.746 32.226 31.823 -0.571 0.000 1.181 244 V HN 0.628 nan 8.190 nan 0.000 0.449 245 G N 0.092 108.762 108.800 -0.216 0.000 2.570 245 G HA2 0.375 4.339 3.960 0.006 0.000 0.276 245 G HA3 0.375 4.339 3.960 0.006 0.000 0.276 245 G C 0.577 175.613 174.900 0.227 0.000 1.346 245 G CA 0.145 45.322 45.100 0.127 0.000 1.034 245 G HN 0.979 nan 8.290 nan 0.000 0.512 246 S N -0.969 114.816 115.700 0.142 0.000 2.524 246 S HA 0.260 4.734 4.470 0.006 0.000 0.215 246 S C 0.660 175.237 174.600 -0.040 0.000 0.986 246 S CA 0.273 58.500 58.200 0.045 0.000 0.911 246 S CB 0.191 63.406 63.200 0.025 0.000 0.805 246 S HN 0.903 nan 8.310 nan 0.000 0.501 247 S N 0.791 116.465 115.700 -0.043 0.000 2.569 247 S HA 0.817 5.290 4.470 0.006 0.000 0.280 247 S C -1.251 173.141 174.600 -0.346 0.000 1.111 247 S CA -0.842 57.253 58.200 -0.174 0.000 0.887 247 S CB 1.456 64.586 63.200 -0.117 0.000 1.095 247 S HN 0.021 nan 8.310 nan 0.000 0.476 248 I N 1.685 121.999 120.570 -0.426 0.000 2.533 248 I HA 0.356 4.530 4.170 0.006 0.000 0.290 248 I C -0.304 175.582 176.117 -0.384 0.000 1.056 248 I CA -0.611 60.359 61.300 -0.550 0.000 1.057 248 I CB 1.802 39.395 38.000 -0.678 0.000 1.240 248 I HN 0.731 nan 8.210 nan 0.000 0.423 249 N N 5.874 124.373 118.700 -0.334 0.000 2.452 249 N HA 0.214 4.958 4.740 0.006 0.000 0.266 249 N C 1.108 176.423 175.510 -0.326 0.000 1.209 249 N CA -0.221 52.667 53.050 -0.270 0.000 0.929 249 N CB 1.055 39.422 38.487 -0.200 0.000 1.063 249 N HN 0.588 nan 8.380 nan 0.000 0.472 250 I N 1.676 122.050 120.570 -0.326 0.000 2.657 250 I HA -0.278 3.896 4.170 0.006 0.000 0.261 250 I C 1.453 177.386 176.117 -0.307 0.000 1.212 250 I CA 1.248 62.314 61.300 -0.390 0.000 1.453 250 I CB -0.311 37.361 38.000 -0.547 0.000 1.092 250 I HN 0.610 nan 8.210 nan 0.000 0.452 251 N N -0.154 118.408 118.700 -0.230 0.000 2.420 251 N HA -0.075 4.669 4.740 0.006 0.000 0.185 251 N C 1.182 176.587 175.510 -0.174 0.000 1.033 251 N CA 0.434 53.388 53.050 -0.159 0.000 0.879 251 N CB 0.274 38.702 38.487 -0.098 0.000 1.071 251 N HN 0.228 nan 8.380 nan 0.000 0.437 252 D N -0.174 120.113 120.400 -0.187 0.000 2.096 252 D HA 0.006 4.649 4.640 0.006 0.000 0.214 252 D C 1.280 177.385 176.300 -0.325 0.000 0.974 252 D CA 1.722 55.618 54.000 -0.173 0.000 0.890 252 D CB -0.115 40.610 40.800 -0.125 0.000 1.016 252 D HN 0.417 nan 8.370 nan 0.000 0.447 253 G N 0.137 108.686 108.800 -0.418 0.000 2.507 253 G HA2 -0.134 3.830 3.960 0.006 0.000 0.205 253 G HA3 -0.134 3.830 3.960 0.006 0.000 0.205 253 G C -0.004 174.704 174.900 -0.321 0.000 0.996 253 G CA -0.413 44.242 45.100 -0.741 0.000 0.776 253 G HN 0.237 nan 8.290 nan 0.000 0.532 254 Q N -0.554 119.127 119.800 -0.198 0.000 2.212 254 Q HA 0.668 5.012 4.340 0.006 0.000 0.238 254 Q C -0.654 175.262 176.000 -0.140 0.000 0.955 254 Q CA -0.704 55.079 55.803 -0.034 0.000 0.906 254 Q CB 1.048 29.795 28.738 0.015 0.000 1.215 254 Q HN 0.160 nan 8.270 nan 0.000 0.478 255 F N 0.515 120.416 119.950 -0.081 0.000 2.421 255 F HA 0.235 4.766 4.527 0.006 0.000 0.358 255 F C 0.937 176.689 175.800 -0.081 0.000 1.115 255 F CA -0.385 57.559 58.000 -0.092 0.000 1.160 255 F CB 0.820 39.770 39.000 -0.083 0.000 1.123 255 F HN 0.723 nan 8.300 nan 0.000 0.508 256 A N 2.317 125.141 122.820 0.007 0.000 1.978 256 A HA -0.104 4.220 4.320 0.006 0.000 0.220 256 A C 0.988 178.582 177.584 0.017 0.000 1.170 256 A CA 1.847 53.877 52.037 -0.011 0.000 0.636 256 A CB -0.643 18.324 19.000 -0.055 0.000 0.810 256 A HN 0.757 nan 8.150 nan 0.000 0.448 257 D N -2.784 117.645 120.400 0.048 0.000 2.758 257 D HA 0.377 5.021 4.640 0.006 0.000 0.279 257 D C -0.141 176.182 176.300 0.037 0.000 1.111 257 D CA 0.306 54.321 54.000 0.025 0.000 1.109 257 D CB 0.861 41.661 40.800 0.001 0.000 1.428 257 D HN 0.183 nan 8.370 nan 0.000 0.586 258 S N -1.479 114.215 115.700 -0.010 0.000 2.941 258 S HA 0.190 4.664 4.470 0.006 0.000 0.251 258 S C 0.304 174.882 174.600 -0.038 0.000 1.029 258 S CA -0.772 57.409 58.200 -0.031 0.000 1.062 258 S CB 0.019 63.183 63.200 -0.060 0.000 0.977 258 S HN 0.478 nan 8.310 nan 0.000 0.552 259 R N 1.209 121.699 120.500 -0.018 0.000 2.265 259 R HA 0.620 4.964 4.340 0.006 0.000 0.314 259 R C -1.286 175.051 176.300 0.062 0.000 1.053 259 R CA -0.194 55.894 56.100 -0.019 0.000 0.931 259 R CB 1.183 31.469 30.300 -0.023 0.000 1.024 259 R HN 0.283 nan 8.270 nan 0.000 0.457 260 V N 4.162 124.144 119.914 0.113 0.000 2.735 260 V HA 0.735 4.859 4.120 0.006 0.000 0.310 260 V C -1.192 175.029 176.094 0.212 0.000 1.061 260 V CA 0.093 62.510 62.300 0.195 0.000 0.913 260 V CB 2.147 34.135 31.823 0.274 0.000 1.005 260 V HN 1.109 nan 8.190 nan 0.000 0.428 261 S N 4.185 120.025 115.700 0.234 0.000 2.656 261 S HA 0.347 4.820 4.470 0.006 0.000 0.265 261 S C -1.334 173.460 174.600 0.323 0.000 1.110 261 S CA -0.550 57.830 58.200 0.299 0.000 0.821 261 S CB 0.609 63.941 63.200 0.221 0.000 1.099 261 S HN 0.671 nan 8.310 nan 0.000 0.471 262 W N 1.657 123.024 121.300 0.112 0.000 3.123 262 W HA 0.453 5.116 4.660 0.006 0.000 0.383 262 W C 0.491 177.184 176.519 0.289 0.000 1.102 262 W CA -0.615 56.860 57.345 0.216 0.000 1.865 262 W CB -0.299 29.265 29.460 0.173 0.000 1.111 262 W HN 0.533 nan 8.180 nan 0.000 0.621 263 N N 0.196 119.109 118.700 0.354 0.000 2.322 263 N HA 0.222 4.965 4.740 0.006 0.000 0.270 263 N C 0.773 176.389 175.510 0.177 0.000 1.286 263 N CA 0.195 53.385 53.050 0.233 0.000 0.948 263 N CB -0.147 38.413 38.487 0.121 0.000 1.164 263 N HN -0.037 nan 8.380 nan 0.000 0.551 264 G N -2.051 106.818 108.800 0.115 0.000 2.321 264 G HA2 0.325 4.289 3.960 0.006 0.000 0.237 264 G HA3 0.325 4.289 3.960 0.006 0.000 0.237 264 G C 1.001 175.919 174.900 0.029 0.000 1.282 264 G CA 0.407 45.547 45.100 0.066 0.000 0.886 264 G HN 0.802 nan 8.290 nan 0.000 0.528 265 G N 1.782 110.565 108.800 -0.028 0.000 2.254 265 G HA2 -0.241 3.723 3.960 0.006 0.000 0.225 265 G HA3 -0.241 3.723 3.960 0.006 0.000 0.225 265 G C 0.669 175.533 174.900 -0.059 0.000 1.003 265 G CA 0.910 45.967 45.100 -0.072 0.000 0.622 265 G HN 0.657 nan 8.290 nan 0.000 0.507 266 D N 0.342 120.760 120.400 0.029 0.000 2.680 266 D HA 0.161 4.805 4.640 0.006 0.000 0.295 266 D C 1.937 178.344 176.300 0.178 0.000 1.097 266 D CA 0.854 54.921 54.000 0.112 0.000 0.952 266 D CB -0.406 40.518 40.800 0.207 0.000 1.491 266 D HN 0.335 nan 8.370 nan 0.000 0.486 267 D N 1.287 121.797 120.400 0.185 0.000 2.978 267 D HA -0.327 4.317 4.640 0.006 0.000 0.235 267 D C 1.762 177.989 176.300 -0.122 0.000 1.081 267 D CA 2.336 56.423 54.000 0.144 0.000 0.925 267 D CB -1.144 39.648 40.800 -0.014 0.000 1.070 267 D HN 0.121 nan 8.370 nan 0.000 0.494 268 S N -1.104 114.440 115.700 -0.260 0.000 2.423 268 S HA -0.204 4.270 4.470 0.006 0.000 0.238 268 S C 1.503 176.030 174.600 -0.122 0.000 1.028 268 S CA 1.331 59.373 58.200 -0.262 0.000 1.000 268 S CB -0.792 62.297 63.200 -0.184 0.000 0.797 268 S HN 0.399 nan 8.310 nan 0.000 0.487 269 F N 1.393 121.238 119.950 -0.174 0.000 2.046 269 F HA -0.139 4.392 4.527 0.006 0.000 0.297 269 F C 1.725 177.425 175.800 -0.167 0.000 1.123 269 F CA 1.686 59.554 58.000 -0.219 0.000 1.199 269 F CB -1.137 37.636 39.000 -0.378 0.000 0.972 269 F HN 0.287 nan 8.300 nan 0.000 0.474 270 Y N 0.672 120.756 120.300 -0.360 0.000 2.274 270 Y HA -0.181 4.373 4.550 0.006 0.000 0.290 270 Y C 2.649 178.575 175.900 0.045 0.000 1.145 270 Y CA 1.616 59.483 58.100 -0.387 0.000 1.203 270 Y CB -0.986 37.044 38.460 -0.717 0.000 0.984 270 Y HN 0.289 nan 8.280 nan 0.000 0.533 271 E N -0.350 120.024 120.200 0.290 0.000 2.023 271 E HA -0.247 4.107 4.350 0.006 0.000 0.196 271 E C 1.551 178.337 176.600 0.310 0.000 1.003 271 E CA 1.463 58.100 56.400 0.396 0.000 0.809 271 E CB -0.329 29.541 29.700 0.284 0.000 0.755 271 E HN 0.458 nan 8.360 nan 0.000 0.449 272 Y N 0.160 120.467 120.300 0.011 0.000 2.574 272 Y HA -0.116 4.438 4.550 0.006 0.000 0.294 272 Y C 1.972 177.858 175.900 -0.023 0.000 1.142 272 Y CA 0.271 58.370 58.100 -0.002 0.000 1.314 272 Y CB -0.272 38.208 38.460 0.034 0.000 0.991 272 Y HN 0.161 nan 8.280 nan 0.000 0.555 273 L N -0.554 120.705 121.223 0.060 0.000 1.976 273 L HA -0.200 4.144 4.340 0.006 0.000 0.209 273 L C 2.330 179.221 176.870 0.035 0.000 1.071 273 L CA 1.499 56.378 54.840 0.065 0.000 0.746 273 L CB -1.114 40.954 42.059 0.016 0.000 0.890 273 L HN 0.183 nan 8.230 nan 0.000 0.432 274 I N -0.978 119.396 120.570 -0.326 0.000 2.439 274 I HA -0.210 3.964 4.170 0.006 0.000 0.251 274 I C 2.294 178.290 176.117 -0.201 0.000 1.139 274 I CA 1.413 62.379 61.300 -0.557 0.000 1.438 274 I CB -0.391 36.660 38.000 -1.581 0.000 1.085 274 I HN 0.183 nan 8.210 nan 0.000 0.427 275 K N -0.550 119.763 120.400 -0.145 0.000 2.148 275 K HA -0.092 4.231 4.320 0.006 0.000 0.204 275 K C 1.925 178.458 176.600 -0.111 0.000 1.050 275 K CA 1.116 57.349 56.287 -0.089 0.000 0.942 275 K CB -0.159 32.284 32.500 -0.095 0.000 0.724 275 K HN 0.269 nan 8.250 nan 0.000 0.446 276 M N -0.398 119.108 119.600 -0.156 0.000 2.296 276 M HA -0.138 4.346 4.480 0.006 0.000 0.265 276 M C 1.922 178.147 176.300 -0.125 0.000 1.064 276 M CA 1.323 56.408 55.300 -0.359 0.000 1.109 276 M CB -0.690 31.496 32.600 -0.691 0.000 1.396 276 M HN 0.133 nan 8.290 nan 0.000 0.430 277 Y N 0.681 120.943 120.300 -0.064 0.000 2.242 277 Y HA -0.119 4.435 4.550 0.006 0.000 0.291 277 Y C 2.100 178.020 175.900 0.032 0.000 1.137 277 Y CA 1.187 59.314 58.100 0.045 0.000 1.181 277 Y CB -0.267 38.213 38.460 0.033 0.000 0.989 277 Y HN -0.054 nan 8.280 nan 0.000 0.527 278 V N -0.386 119.498 119.914 -0.049 0.000 2.667 278 V HA -0.240 3.883 4.120 0.006 0.000 0.252 278 V C 1.925 177.971 176.094 -0.080 0.000 1.065 278 V CA 1.773 64.012 62.300 -0.101 0.000 1.083 278 V CB -1.037 30.791 31.823 0.008 0.000 0.692 278 V HN 0.529 nan 8.190 nan 0.000 0.468 279 Y N 0.947 121.153 120.300 -0.157 0.000 2.200 279 Y HA -0.041 4.512 4.550 0.006 0.000 0.290 279 Y C 1.087 176.938 175.900 -0.082 0.000 1.137 279 Y CA 1.670 59.685 58.100 -0.142 0.000 1.163 279 Y CB 0.480 38.815 38.460 -0.208 0.000 0.988 279 Y HN 0.304 nan 8.280 nan 0.000 0.518 280 D N -0.674 119.701 120.400 -0.042 0.000 2.312 280 D HA 0.119 4.762 4.640 0.006 0.000 0.229 280 D C -2.442 173.848 176.300 -0.016 0.000 1.337 280 D CA -1.324 52.636 54.000 -0.067 0.000 0.964 280 D CB 1.484 42.318 40.800 0.056 0.000 1.456 280 D HN 0.011 nan 8.370 nan 0.000 0.547 281 P HA -0.144 nan 4.420 nan 0.000 0.225 281 P C 1.198 178.490 177.300 -0.013 0.000 1.148 281 P CA 0.627 63.517 63.100 -0.351 0.000 0.779 281 P CB 0.819 32.190 31.700 -0.549 0.000 0.780 282 K N 0.796 121.163 120.400 -0.055 0.000 1.992 282 K HA -0.057 4.267 4.320 0.006 0.000 0.210 282 K C 2.390 178.927 176.600 -0.104 0.000 1.036 282 K CA 0.778 57.034 56.287 -0.051 0.000 0.946 282 K CB -0.225 32.225 32.500 -0.083 0.000 0.742 282 K HN -0.149 nan 8.250 nan 0.000 0.442 283 R N -0.549 119.795 120.500 -0.259 0.000 2.139 283 R HA -0.126 4.218 4.340 0.006 0.000 0.243 283 R C 0.766 176.590 176.300 -0.793 0.000 1.145 283 R CA 1.439 57.170 56.100 -0.615 0.000 0.976 283 R CB -0.147 29.549 30.300 -1.005 0.000 0.866 283 R HN 0.220 nan 8.270 nan 0.000 0.449 284 F N -0.138 119.810 119.950 -0.004 0.000 2.928 284 F HA 0.240 4.771 4.527 0.006 0.000 0.337 284 F C 1.365 177.316 175.800 0.252 0.000 1.259 284 F CA -0.499 57.503 58.000 0.003 0.000 1.267 284 F CB 0.441 39.226 39.000 -0.358 0.000 0.986 284 F HN -0.160 nan 8.300 nan 0.000 0.507 285 E N 0.473 120.873 120.200 0.333 0.000 2.153 285 E HA -0.123 4.231 4.350 0.006 0.000 0.194 285 E C 1.637 178.406 176.600 0.281 0.000 0.988 285 E CA 1.459 58.062 56.400 0.338 0.000 0.811 285 E CB 0.161 29.993 29.700 0.220 0.000 0.746 285 E HN 0.353 nan 8.360 nan 0.000 0.466 286 T N 0.347 115.092 114.554 0.317 0.000 2.833 286 T HA -0.165 4.189 4.350 0.006 0.000 0.269 286 T C 1.555 176.457 174.700 0.336 0.000 1.054 286 T CA 1.167 63.443 62.100 0.292 0.000 1.135 286 T CB -0.380 68.661 68.868 0.288 0.000 0.869 286 T HN 0.213 nan 8.240 nan 0.000 0.466 287 Y N 2.125 122.554 120.300 0.216 0.000 2.200 287 Y HA -0.062 4.492 4.550 0.006 0.000 0.290 287 Y C 2.442 178.432 175.900 0.149 0.000 1.137 287 Y CA 0.679 58.890 58.100 0.186 0.000 1.163 287 Y CB -0.481 38.106 38.460 0.212 0.000 0.988 287 Y HN 0.311 nan 8.280 nan 0.000 0.518 288 K N -0.128 120.428 120.400 0.260 0.000 2.097 288 K HA -0.154 4.170 4.320 0.006 0.000 0.205 288 K C 1.307 177.996 176.600 0.148 0.000 1.050 288 K CA 1.887 58.217 56.287 0.072 0.000 0.938 288 K CB -0.329 31.890 32.500 -0.469 0.000 0.718 288 K HN 0.066 nan 8.250 nan 0.000 0.442 289 D N 0.891 121.363 120.400 0.120 0.000 2.104 289 D HA -0.127 4.517 4.640 0.006 0.000 0.194 289 D C 2.114 178.491 176.300 0.128 0.000 0.994 289 D CA 1.023 55.092 54.000 0.114 0.000 0.830 289 D CB -0.066 40.794 40.800 0.100 0.000 0.959 289 D HN 0.195 nan 8.370 nan 0.000 0.452 290 R N -0.322 120.254 120.500 0.128 0.000 2.075 290 R HA -0.112 4.232 4.340 0.006 0.000 0.232 290 R C 2.197 178.569 176.300 0.119 0.000 1.126 290 R CA 0.545 56.706 56.100 0.101 0.000 0.963 290 R CB -1.156 29.178 30.300 0.056 0.000 0.858 290 R HN 0.362 nan 8.270 nan 0.000 0.435 291 W N 1.299 122.590 121.300 -0.015 0.000 2.358 291 W HA -0.185 4.479 4.660 0.006 0.000 0.303 291 W C 1.945 178.449 176.519 -0.025 0.000 1.208 291 W CA 1.276 58.602 57.345 -0.032 0.000 1.274 291 W CB -0.245 29.181 29.460 -0.056 0.000 1.138 291 W HN -0.205 nan 8.180 nan 0.000 0.515 292 V N 0.689 120.699 119.914 0.159 0.000 2.392 292 V HA -0.312 3.811 4.120 0.006 0.000 0.249 292 V C 2.234 178.312 176.094 -0.027 0.000 1.059 292 V CA 1.741 64.083 62.300 0.070 0.000 1.051 292 V CB -1.147 30.821 31.823 0.242 0.000 0.658 292 V HN 0.167 nan 8.190 nan 0.000 0.455 293 L N 0.318 121.554 121.223 0.023 0.000 2.017 293 L HA -0.105 4.239 4.340 0.006 0.000 0.208 293 L C 2.532 179.406 176.870 0.007 0.000 1.073 293 L CA 2.332 57.198 54.840 0.043 0.000 0.745 293 L CB -1.048 41.055 42.059 0.072 0.000 0.894 293 L HN 0.275 nan 8.230 nan 0.000 0.432 294 A N -1.035 121.759 122.820 -0.044 0.000 1.873 294 A HA -0.122 4.202 4.320 0.006 0.000 0.215 294 A C 2.459 179.963 177.584 -0.133 0.000 1.186 294 A CA 1.762 53.797 52.037 -0.003 0.000 0.616 294 A CB -1.102 17.959 19.000 0.102 0.000 0.823 294 A HN 0.453 nan 8.150 nan 0.000 0.442 295 A N 0.021 122.504 122.820 -0.562 0.000 1.873 295 A HA -0.258 4.066 4.320 0.006 0.000 0.218 295 A C 1.950 179.397 177.584 -0.229 0.000 1.193 295 A CA 1.935 53.501 52.037 -0.784 0.000 0.629 295 A CB -0.678 17.200 19.000 -1.870 0.000 0.826 295 A HN 0.663 nan 8.150 nan 0.000 0.447 296 E N -0.463 119.693 120.200 -0.074 0.000 2.072 296 E HA -0.093 4.261 4.350 0.006 0.000 0.191 296 E C 2.334 178.940 176.600 0.011 0.000 0.985 296 E CA 1.155 57.602 56.400 0.079 0.000 0.801 296 E CB -0.204 29.584 29.700 0.147 0.000 0.750 296 E HN 0.556 nan 8.360 nan 0.000 0.452 297 S N 0.498 116.224 115.700 0.045 0.000 2.383 297 S HA -0.144 4.330 4.470 0.006 0.000 0.229 297 S C 2.100 176.706 174.600 0.009 0.000 1.030 297 S CA 1.432 59.687 58.200 0.092 0.000 1.002 297 S CB -0.292 62.982 63.200 0.124 0.000 0.829 297 S HN 0.293 nan 8.310 nan 0.000 0.467 298 T N 2.614 117.168 114.554 0.001 0.000 2.674 298 T HA 0.044 4.398 4.350 0.006 0.000 0.265 298 T C 1.715 176.303 174.700 -0.188 0.000 1.039 298 T CA 1.130 63.217 62.100 -0.023 0.000 1.150 298 T CB -0.410 68.506 68.868 0.081 0.000 0.864 298 T HN 0.349 nan 8.240 nan 0.000 0.427 299 I N 0.626 120.990 120.570 -0.342 0.000 2.567 299 I HA -0.123 4.051 4.170 0.006 0.000 0.257 299 I C 2.403 178.255 176.117 -0.442 0.000 1.184 299 I CA 1.048 61.931 61.300 -0.695 0.000 1.451 299 I CB -0.209 37.285 38.000 -0.843 0.000 1.089 299 I HN 0.090 nan 8.210 nan 0.000 0.441 300 K N -0.056 120.145 120.400 -0.332 0.000 2.323 300 K HA 0.000 4.324 4.320 0.006 0.000 0.197 300 K C 1.319 177.477 176.600 -0.737 0.000 1.043 300 K CA 1.229 57.234 56.287 -0.469 0.000 0.997 300 K CB 0.098 32.347 32.500 -0.418 0.000 0.807 300 K HN 0.373 nan 8.250 nan 0.000 0.497 301 H N -2.055 116.843 119.070 -0.286 0.000 3.643 301 H HA 0.306 4.866 4.556 0.006 0.000 0.256 301 H C 0.909 176.163 175.328 -0.122 0.000 1.107 301 H CA 0.142 56.007 56.048 -0.305 0.000 1.175 301 H CB 0.677 29.978 29.762 -0.768 0.000 1.519 301 H HN -0.080 nan 8.280 nan 0.000 0.565 302 L N 0.184 121.396 121.223 -0.020 0.000 2.408 302 L HA 0.135 4.479 4.340 0.006 0.000 0.215 302 L C 0.945 177.866 176.870 0.085 0.000 1.081 302 L CA 0.076 54.968 54.840 0.085 0.000 0.840 302 L CB 0.165 42.251 42.059 0.044 0.000 1.002 302 L HN 0.029 nan 8.230 nan 0.000 0.468 303 K N 1.072 121.468 120.400 -0.006 0.000 2.518 303 K HA 0.029 4.353 4.320 0.006 0.000 0.276 303 K C -0.157 176.462 176.600 0.032 0.000 0.974 303 K CA 0.402 56.711 56.287 0.037 0.000 0.986 303 K CB 0.498 32.960 32.500 -0.064 0.000 0.901 303 K HN 0.000 nan 8.250 nan 0.000 0.497 304 S N 2.238 117.994 115.700 0.093 0.000 2.537 304 S HA 0.324 4.798 4.470 0.006 0.000 0.271 304 S C -1.989 172.723 174.600 0.187 0.000 1.148 304 S CA -0.809 57.472 58.200 0.135 0.000 0.868 304 S CB 0.732 64.195 63.200 0.438 0.000 1.115 304 S HN 0.740 nan 8.310 nan 0.000 0.461 305 H N 1.580 120.655 119.070 0.009 0.000 2.600 305 H HA 0.449 5.009 4.556 0.007 0.000 0.357 305 H C -2.665 172.671 175.328 0.014 0.000 1.106 305 H CA -2.262 53.730 56.048 -0.093 0.000 1.193 305 H CB 2.026 31.749 29.762 -0.066 0.000 1.594 305 H HN 0.332 nan 8.280 nan 0.000 0.526 306 P HA 0.061 nan 4.420 nan 0.000 0.275 306 P C 0.461 177.897 177.300 0.228 0.000 1.228 306 P CA -0.432 62.823 63.100 0.258 0.000 0.786 306 P CB 1.500 33.323 31.700 0.204 0.000 0.927 307 K N 0.875 121.468 120.400 0.322 0.000 2.002 307 K HA -0.110 4.214 4.320 0.006 0.000 0.209 307 K C 1.866 178.515 176.600 0.081 0.000 1.048 307 K CA 2.150 58.566 56.287 0.215 0.000 0.930 307 K CB -0.488 32.182 32.500 0.284 0.000 0.714 307 K HN 0.547 nan 8.250 nan 0.000 0.438 308 S N 0.304 115.986 115.700 -0.030 0.000 2.515 308 S HA 0.000 4.474 4.470 0.006 0.000 0.231 308 S C 0.782 175.281 174.600 -0.168 0.000 0.987 308 S CA 0.391 58.475 58.200 -0.193 0.000 0.936 308 S CB 0.141 63.014 63.200 -0.544 0.000 0.766 308 S HN 0.100 nan 8.310 nan 0.000 0.528 309 R N 0.700 121.132 120.500 -0.113 0.000 2.754 309 R HA 0.283 4.627 4.340 0.006 0.000 0.255 309 R C -2.857 173.376 176.300 -0.112 0.000 1.723 309 R CA -1.306 54.720 56.100 -0.122 0.000 1.596 309 R CB 0.877 31.091 30.300 -0.143 0.000 1.424 309 R HN 0.206 nan 8.270 nan 0.000 0.662 310 P HA -0.141 nan 4.420 nan 0.000 0.222 310 P C 0.698 177.840 177.300 -0.264 0.000 1.147 310 P CA 1.090 64.151 63.100 -0.065 0.000 0.790 310 P CB 0.243 31.945 31.700 0.003 0.000 0.780 311 D N -1.164 119.090 120.400 -0.244 0.000 2.371 311 D HA -0.047 4.596 4.640 0.006 0.000 0.234 311 D C 0.307 176.369 176.300 -0.397 0.000 1.049 311 D CA 0.474 54.298 54.000 -0.294 0.000 0.907 311 D CB -0.224 40.463 40.800 -0.189 0.000 0.891 311 D HN 0.222 nan 8.370 nan 0.000 0.531 312 L N 0.007 120.939 121.223 -0.484 0.000 2.346 312 L HA 0.400 4.744 4.340 0.006 0.000 0.274 312 L C -0.250 176.163 176.870 -0.762 0.000 1.007 312 L CA -0.614 53.860 54.840 -0.611 0.000 0.818 312 L CB 2.367 44.077 42.059 -0.581 0.000 1.284 312 L HN -0.262 nan 8.230 nan 0.000 0.424 313 T N 1.992 116.049 114.554 -0.829 0.000 2.824 313 T HA 0.657 5.011 4.350 0.006 0.000 0.282 313 T C -0.896 173.320 174.700 -0.806 0.000 0.993 313 T CA -0.321 61.428 62.100 -0.585 0.000 0.967 313 T CB 0.966 69.625 68.868 -0.348 0.000 0.960 313 T HN 0.205 nan 8.240 nan 0.000 0.441 314 F N 2.069 121.827 119.950 -0.320 0.000 2.585 314 F HA 0.427 4.958 4.527 0.006 0.000 0.319 314 F C -0.052 175.695 175.800 -0.087 0.000 1.165 314 F CA -1.285 56.497 58.000 -0.363 0.000 0.949 314 F CB 1.396 39.794 39.000 -1.004 0.000 1.218 314 F HN 0.219 nan 8.300 nan 0.000 0.453 315 L N 2.878 124.215 121.223 0.190 0.000 2.467 315 L HA 0.341 4.685 4.340 0.006 0.000 0.270 315 L C 0.448 177.552 176.870 0.390 0.000 1.205 315 L CA 0.003 54.949 54.840 0.178 0.000 0.828 315 L CB 0.879 42.911 42.059 -0.045 0.000 1.101 315 L HN 0.716 nan 8.230 nan 0.000 0.479 316 S N 0.393 116.305 115.700 0.355 0.000 2.709 316 S HA 0.633 5.107 4.470 0.006 0.000 0.302 316 S C -0.574 174.183 174.600 0.263 0.000 1.127 316 S CA -0.879 57.532 58.200 0.352 0.000 0.905 316 S CB 1.932 65.380 63.200 0.414 0.000 1.151 316 S HN 0.467 nan 8.310 nan 0.000 0.510 317 S N 0.399 116.216 115.700 0.194 0.000 2.608 317 S HA 0.652 5.126 4.470 0.006 0.000 0.291 317 S C -1.593 173.090 174.600 0.137 0.000 1.146 317 S CA -0.466 57.831 58.200 0.162 0.000 1.043 317 S CB 0.674 63.928 63.200 0.089 0.000 1.037 317 S HN 0.673 nan 8.310 nan 0.000 0.520 318 Y N 0.517 120.779 120.300 -0.063 0.000 2.406 318 Y HA 0.575 5.129 4.550 0.006 0.000 0.340 318 Y C 0.340 176.175 175.900 -0.109 0.000 0.975 318 Y CA -0.459 57.498 58.100 -0.239 0.000 1.056 318 Y CB 1.847 40.115 38.460 -0.320 0.000 1.210 318 Y HN 0.659 nan 8.280 nan 0.000 0.448 319 S N 2.872 118.088 115.700 -0.808 0.000 3.169 319 S HA 0.382 4.856 4.470 0.006 0.000 0.174 319 S C -0.757 173.351 174.600 -0.821 0.000 0.696 319 S CA -0.174 57.678 58.200 -0.580 0.000 0.819 319 S CB 0.164 63.178 63.200 -0.309 0.000 0.867 319 S HN 0.704 nan 8.310 nan 0.000 0.680 320 N N 1.003 119.332 118.700 -0.620 0.000 2.682 320 N HA 0.443 5.187 4.740 0.006 0.000 0.252 320 N C -0.561 174.790 175.510 -0.265 0.000 1.081 320 N CA -0.089 52.715 53.050 -0.410 0.000 0.844 320 N CB 1.567 39.935 38.487 -0.197 0.000 1.167 320 N HN 0.292 nan 8.380 nan 0.000 0.523 321 R N -0.359 120.045 120.500 -0.159 0.000 3.928 321 R HA -0.234 4.110 4.340 0.006 0.000 0.417 321 R C 0.053 176.530 176.300 0.296 0.000 0.647 321 R CA 1.390 57.628 56.100 0.230 0.000 1.610 321 R CB -1.545 28.835 30.300 0.133 0.000 2.164 321 R HN 0.553 nan 8.270 nan 0.000 0.406 322 N N -0.036 118.687 118.700 0.039 0.000 2.443 322 N HA 0.402 5.146 4.740 0.006 0.000 0.295 322 N C -1.266 174.301 175.510 0.095 0.000 1.076 322 N CA -0.358 52.779 53.050 0.145 0.000 0.919 322 N CB 0.522 39.038 38.487 0.048 0.000 1.176 322 N HN 0.069 nan 8.380 nan 0.000 0.487 323 Y N 0.368 120.768 120.300 0.167 0.000 2.387 323 Y HA 0.300 4.854 4.550 0.006 0.000 0.336 323 Y C -0.098 175.834 175.900 0.052 0.000 1.067 323 Y CA -0.824 57.380 58.100 0.173 0.000 1.114 323 Y CB 1.330 39.906 38.460 0.193 0.000 1.208 323 Y HN 0.437 nan 8.280 nan 0.000 0.458 324 D N 2.397 122.879 120.400 0.137 0.000 2.349 324 D HA 0.258 4.902 4.640 0.006 0.000 0.232 324 D C -1.130 175.082 176.300 -0.147 0.000 1.071 324 D CA -0.448 53.542 54.000 -0.017 0.000 0.832 324 D CB 1.070 41.843 40.800 -0.044 0.000 1.086 324 D HN 0.330 nan 8.370 nan 0.000 0.504 325 L N 3.658 124.663 121.223 -0.362 0.000 2.480 325 L HA 0.264 4.607 4.340 0.006 0.000 0.243 325 L C 0.089 176.007 176.870 -1.586 0.000 1.315 325 L CA -0.101 54.124 54.840 -1.025 0.000 1.231 325 L CB -0.799 40.646 42.059 -1.023 0.000 1.444 325 L HN 0.364 nan 8.230 nan 0.000 0.409 326 S N -1.563 113.470 115.700 -1.111 0.000 2.550 326 S HA 0.872 5.346 4.470 0.006 0.000 0.270 326 S C -0.597 173.744 174.600 -0.432 0.000 1.145 326 S CA -0.731 57.002 58.200 -0.779 0.000 0.852 326 S CB 2.307 65.253 63.200 -0.422 0.000 1.119 326 S HN 0.106 nan 8.310 nan 0.000 0.465 327 S N 0.053 115.381 115.700 -0.621 0.000 2.705 327 S HA 0.688 5.162 4.470 0.006 0.000 0.280 327 S C -1.781 172.186 174.600 -1.055 0.000 1.174 327 S CA -0.629 57.161 58.200 -0.684 0.000 0.823 327 S CB 1.786 64.656 63.200 -0.550 0.000 1.162 327 S HN 0.849 nan 8.310 nan 0.000 0.487 328 Q N 0.240 119.621 119.800 -0.699 0.000 2.445 328 Q HA 0.422 4.766 4.340 0.006 0.000 0.281 328 Q C 0.196 176.135 176.000 -0.102 0.000 1.101 328 Q CA -0.960 54.607 55.803 -0.394 0.000 0.833 328 Q CB 0.884 29.578 28.738 -0.073 0.000 1.416 328 Q HN 0.804 nan 8.270 nan 0.000 0.451 329 H N 0.960 120.132 119.070 0.171 0.000 2.387 329 H HA -0.028 4.532 4.556 0.006 0.000 0.299 329 H C 1.498 176.985 175.328 0.264 0.000 1.090 329 H CA 1.649 57.927 56.048 0.383 0.000 1.332 329 H CB 0.326 30.296 29.762 0.346 0.000 1.386 329 H HN 0.572 nan 8.280 nan 0.000 0.516 330 L N 0.089 121.529 121.223 0.361 0.000 2.079 330 L HA -0.168 4.176 4.340 0.006 0.000 0.210 330 L C 2.567 179.675 176.870 0.398 0.000 1.081 330 L CA 1.677 56.701 54.840 0.306 0.000 0.752 330 L CB -0.494 41.683 42.059 0.197 0.000 0.896 330 L HN 0.238 nan 8.230 nan 0.000 0.433 331 T N -1.655 113.099 114.554 0.332 0.000 2.881 331 T HA -0.176 4.178 4.350 0.006 0.000 0.270 331 T C 1.726 176.604 174.700 0.297 0.000 1.068 331 T CA 1.069 63.402 62.100 0.388 0.000 1.131 331 T CB -0.473 68.516 68.868 0.202 0.000 0.871 331 T HN 0.409 nan 8.240 nan 0.000 0.479 332 c N 2.258 121.000 118.600 0.237 0.000 2.460 332 c HA 0.033 4.607 4.570 0.006 0.000 0.291 332 c C 2.174 176.303 174.090 0.065 0.000 1.493 332 c CA -0.394 55.991 56.329 0.093 0.000 1.748 332 c CB -2.482 40.021 42.510 -0.012 0.000 1.656 332 c HN 0.768 nan 8.230 nan 0.000 0.576 333 F N 2.882 122.913 119.950 0.135 0.000 2.558 333 F HA -0.010 4.521 4.527 0.006 0.000 0.298 333 F C 1.752 177.672 175.800 0.201 0.000 1.119 333 F CA 1.158 59.249 58.000 0.152 0.000 1.451 333 F CB -0.786 38.337 39.000 0.204 0.000 1.091 333 F HN 0.245 nan 8.300 nan 0.000 0.563 334 D N 1.099 120.914 120.400 -0.976 0.000 2.106 334 D HA -0.196 4.448 4.640 0.006 0.000 0.191 334 D C 2.399 178.592 176.300 -0.178 0.000 0.997 334 D CA 1.698 55.257 54.000 -0.735 0.000 0.834 334 D CB -1.485 38.977 40.800 -0.564 0.000 0.956 334 D HN 0.338 nan 8.370 nan 0.000 0.448 335 G N 0.389 109.084 108.800 -0.176 0.000 2.529 335 G HA2 -0.260 3.704 3.960 0.006 0.000 0.219 335 G HA3 -0.260 3.704 3.960 0.006 0.000 0.219 335 G C 1.804 176.704 174.900 -0.001 0.000 1.177 335 G CA 1.544 46.583 45.100 -0.101 0.000 0.773 335 G HN 0.554 nan 8.290 nan 0.000 0.573 336 G N -0.126 108.654 108.800 -0.033 0.000 2.448 336 G HA2 -0.138 3.825 3.960 0.006 0.000 0.219 336 G HA3 -0.138 3.825 3.960 0.006 0.000 0.219 336 G C 2.049 176.771 174.900 -0.296 0.000 1.127 336 G CA 1.535 46.537 45.100 -0.162 0.000 0.766 336 G HN 0.521 nan 8.290 nan 0.000 0.552 337 S N -0.460 115.219 115.700 -0.036 0.000 2.371 337 S HA 0.019 4.492 4.470 0.006 0.000 0.224 337 S C 2.033 176.728 174.600 0.159 0.000 1.029 337 S CA 0.718 58.973 58.200 0.093 0.000 0.978 337 S CB -0.317 63.096 63.200 0.354 0.000 0.833 337 S HN 0.296 nan 8.310 nan 0.000 0.466 338 F N 1.611 121.665 119.950 0.173 0.000 2.186 338 F HA 0.111 4.642 4.527 0.006 0.000 0.299 338 F C 2.022 177.936 175.800 0.190 0.000 1.090 338 F CA 0.822 58.975 58.000 0.256 0.000 1.307 338 F CB -0.361 38.716 39.000 0.129 0.000 1.019 338 F HN 0.172 nan 8.300 nan 0.000 0.489 339 L N -0.629 120.727 121.223 0.222 0.000 2.017 339 L HA -0.224 4.120 4.340 0.006 0.000 0.208 339 L C 2.520 179.438 176.870 0.080 0.000 1.073 339 L CA 0.760 55.675 54.840 0.124 0.000 0.745 339 L CB -0.655 41.435 42.059 0.051 0.000 0.894 339 L HN 0.198 nan 8.230 nan 0.000 0.432 340 L N 0.158 121.348 121.223 -0.055 0.000 2.027 340 L HA -0.106 4.237 4.340 0.006 0.000 0.206 340 L C 2.339 179.179 176.870 -0.049 0.000 1.074 340 L CA 2.277 57.078 54.840 -0.065 0.000 0.745 340 L CB -1.357 40.555 42.059 -0.245 0.000 0.898 340 L HN 0.300 nan 8.230 nan 0.000 0.433 341 G N -1.084 107.629 108.800 -0.146 0.000 2.443 341 G HA2 -0.171 3.793 3.960 0.006 0.000 0.219 341 G HA3 -0.171 3.793 3.960 0.006 0.000 0.219 341 G C 1.464 176.485 174.900 0.203 0.000 1.131 341 G CA 0.622 45.569 45.100 -0.256 0.000 0.775 341 G HN 0.566 nan 8.290 nan 0.000 0.547 342 G N -0.330 108.662 108.800 0.319 0.000 2.396 342 G HA2 -0.104 3.860 3.960 0.006 0.000 0.214 342 G HA3 -0.104 3.860 3.960 0.006 0.000 0.214 342 G C 1.751 176.782 174.900 0.218 0.000 1.166 342 G CA 1.591 46.917 45.100 0.377 0.000 0.793 342 G HN 0.397 nan 8.290 nan 0.000 0.533 343 T N 0.168 114.816 114.554 0.155 0.000 2.777 343 T HA -0.075 4.278 4.350 0.006 0.000 0.266 343 T C 2.489 177.257 174.700 0.113 0.000 1.040 343 T CA 1.584 63.751 62.100 0.112 0.000 1.141 343 T CB -0.183 68.738 68.868 0.089 0.000 0.868 343 T HN -0.010 nan 8.240 nan 0.000 0.444 344 V N 1.327 121.315 119.914 0.123 0.000 2.307 344 V HA 0.013 4.137 4.120 0.006 0.000 0.245 344 V C 2.527 178.727 176.094 0.176 0.000 1.045 344 V CA 1.469 63.853 62.300 0.141 0.000 1.024 344 V CB -0.473 31.440 31.823 0.149 0.000 0.651 344 V HN 0.475 nan 8.190 nan 0.000 0.449 345 L N -0.352 120.982 121.223 0.186 0.000 2.554 345 L HA 0.097 4.440 4.340 0.006 0.000 0.226 345 L C 1.141 178.097 176.870 0.143 0.000 1.137 345 L CA 0.837 55.787 54.840 0.183 0.000 0.863 345 L CB -0.490 41.708 42.059 0.232 0.000 0.985 345 L HN 0.484 nan 8.230 nan 0.000 0.451 346 D N 0.452 120.931 120.400 0.132 0.000 2.870 346 D HA -0.180 4.464 4.640 0.006 0.000 0.228 346 D C 0.096 176.435 176.300 0.065 0.000 1.147 346 D CA 0.383 54.437 54.000 0.089 0.000 0.757 346 D CB -0.179 40.661 40.800 0.067 0.000 1.091 346 D HN 0.005 nan 8.370 nan 0.000 0.429 347 R N 0.781 121.336 120.500 0.092 0.000 2.287 347 R HA 0.175 4.519 4.340 0.006 0.000 0.327 347 R C 1.152 177.455 176.300 0.005 0.000 1.109 347 R CA -0.314 55.770 56.100 -0.027 0.000 1.013 347 R CB 1.216 31.421 30.300 -0.158 0.000 1.126 347 R HN 0.310 nan 8.270 nan 0.000 0.503 348 Q N 2.071 121.862 119.800 -0.014 0.000 2.291 348 Q HA -0.164 4.180 4.340 0.006 0.000 0.206 348 Q C 1.065 177.077 176.000 0.020 0.000 0.976 348 Q CA 1.941 57.756 55.803 0.021 0.000 0.875 348 Q CB 0.190 28.930 28.738 0.003 0.000 0.927 348 Q HN 0.556 nan 8.270 nan 0.000 0.450 349 D N -1.164 119.188 120.400 -0.080 0.000 2.219 349 D HA -0.172 4.472 4.640 0.006 0.000 0.205 349 D C 1.119 177.497 176.300 0.130 0.000 0.970 349 D CA 0.801 54.760 54.000 -0.069 0.000 0.851 349 D CB -0.423 40.242 40.800 -0.224 0.000 0.943 349 D HN 0.285 nan 8.370 nan 0.000 0.488 350 F N 1.073 121.140 119.950 0.194 0.000 2.219 350 F HA 0.226 4.757 4.527 0.006 0.000 0.294 350 F C 2.548 178.538 175.800 0.317 0.000 1.086 350 F CA -0.502 57.713 58.000 0.357 0.000 1.330 350 F CB -0.719 38.542 39.000 0.435 0.000 1.047 350 F HN -0.107 nan 8.300 nan 0.000 0.495 351 I N 0.125 120.929 120.570 0.389 0.000 2.264 351 I HA -0.297 3.877 4.170 0.006 0.000 0.248 351 I C 1.896 178.099 176.117 0.144 0.000 1.111 351 I CA 1.482 62.920 61.300 0.229 0.000 1.382 351 I CB -0.437 37.649 38.000 0.143 0.000 1.060 351 I HN 0.081 nan 8.210 nan 0.000 0.418 352 D N 0.385 120.869 120.400 0.140 0.000 2.178 352 D HA -0.177 4.467 4.640 0.006 0.000 0.202 352 D C 1.916 178.266 176.300 0.084 0.000 0.974 352 D CA 1.194 55.245 54.000 0.085 0.000 0.841 352 D CB -0.176 40.668 40.800 0.072 0.000 0.953 352 D HN 0.280 nan 8.370 nan 0.000 0.478 353 F N 1.765 121.692 119.950 -0.039 0.000 2.234 353 F HA 0.099 4.630 4.527 0.007 0.000 0.296 353 F C 2.261 177.886 175.800 -0.292 0.000 1.089 353 F CA 1.303 59.188 58.000 -0.191 0.000 1.343 353 F CB -0.430 38.412 39.000 -0.264 0.000 1.040 353 F HN -0.088 nan 8.300 nan 0.000 0.498 354 G N 0.718 109.387 108.800 -0.218 0.000 2.432 354 G HA2 -0.200 3.764 3.960 0.006 0.000 0.219 354 G HA3 -0.200 3.764 3.960 0.006 0.000 0.219 354 G C 1.771 176.524 174.900 -0.245 0.000 1.135 354 G CA 0.957 45.904 45.100 -0.255 0.000 0.767 354 G HN 0.430 nan 8.290 nan 0.000 0.550 355 L N -0.097 121.030 121.223 -0.160 0.000 2.217 355 L HA 0.017 4.361 4.340 0.006 0.000 0.211 355 L C 2.817 179.607 176.870 -0.133 0.000 1.107 355 L CA 0.806 55.575 54.840 -0.118 0.000 0.783 355 L CB -0.264 41.763 42.059 -0.055 0.000 0.919 355 L HN 0.316 nan 8.230 nan 0.000 0.442 356 E N 0.292 120.341 120.200 -0.252 0.000 2.046 356 E HA -0.182 4.172 4.350 0.006 0.000 0.190 356 E C 2.315 178.681 176.600 -0.391 0.000 0.982 356 E CA 0.929 57.149 56.400 -0.300 0.000 0.800 356 E CB -0.108 29.390 29.700 -0.338 0.000 0.756 356 E HN 0.429 nan 8.360 nan 0.000 0.449 357 L N 0.844 121.727 121.223 -0.567 0.000 2.127 357 L HA -0.172 4.171 4.340 0.006 0.000 0.211 357 L C 2.449 179.178 176.870 -0.235 0.000 1.089 357 L CA 0.565 55.110 54.840 -0.492 0.000 0.757 357 L CB -0.351 41.316 42.059 -0.652 0.000 0.899 357 L HN 0.050 nan 8.230 nan 0.000 0.434 358 V N -0.248 119.585 119.914 -0.134 0.000 2.358 358 V HA -0.252 3.872 4.120 0.006 0.000 0.246 358 V C 2.102 178.306 176.094 0.183 0.000 1.047 358 V CA 1.801 64.156 62.300 0.092 0.000 1.035 358 V CB -0.414 31.504 31.823 0.160 0.000 0.658 358 V HN 0.455 nan 8.190 nan 0.000 0.452 359 D N 0.546 120.999 120.400 0.088 0.000 2.117 359 D HA -0.115 4.529 4.640 0.006 0.000 0.198 359 D C 2.181 178.389 176.300 -0.153 0.000 0.982 359 D CA 1.608 55.637 54.000 0.049 0.000 0.828 359 D CB -0.538 40.264 40.800 0.004 0.000 0.967 359 D HN 0.478 nan 8.370 nan 0.000 0.464 360 G N 0.744 109.370 108.800 -0.290 0.000 2.459 360 G HA2 -0.295 3.668 3.960 0.006 0.000 0.217 360 G HA3 -0.295 3.668 3.960 0.006 0.000 0.217 360 G C 1.934 176.769 174.900 -0.109 0.000 1.183 360 G CA 1.094 45.882 45.100 -0.520 0.000 0.776 360 G HN 0.323 nan 8.290 nan 0.000 0.552 361 c N 0.253 118.847 118.600 -0.010 0.000 2.435 361 c HA 0.059 4.633 4.570 0.006 0.000 0.279 361 c C 2.709 176.740 174.090 -0.099 0.000 1.321 361 c CA 1.046 57.341 56.329 -0.056 0.000 1.752 361 c CB -0.450 42.013 42.510 -0.078 0.000 1.959 361 c HN 0.649 nan 8.230 nan 0.000 0.500 362 E N 1.861 122.045 120.200 -0.027 0.000 2.204 362 E HA -0.087 4.267 4.350 0.006 0.000 0.194 362 E C 1.967 178.434 176.600 -0.221 0.000 0.989 362 E CA 1.603 57.920 56.400 -0.138 0.000 0.824 362 E CB -0.301 29.026 29.700 -0.621 0.000 0.756 362 E HN 0.530 nan 8.360 nan 0.000 0.477 363 A N 0.002 122.714 122.820 -0.181 0.000 1.898 363 A HA -0.140 4.183 4.320 0.006 0.000 0.216 363 A C 2.446 180.030 177.584 -0.000 0.000 1.181 363 A CA 2.188 54.161 52.037 -0.107 0.000 0.620 363 A CB -1.320 17.630 19.000 -0.084 0.000 0.819 363 A HN 0.489 nan 8.150 nan 0.000 0.442 364 T N -3.978 110.476 114.554 -0.167 0.000 2.962 364 T HA -0.139 4.215 4.350 0.006 0.000 0.270 364 T C 1.688 176.407 174.700 0.032 0.000 1.088 364 T CA 1.476 63.384 62.100 -0.319 0.000 1.127 364 T CB -0.446 67.800 68.868 -1.035 0.000 0.883 364 T HN 0.391 nan 8.240 nan 0.000 0.493 365 Y N 3.495 123.714 120.300 -0.135 0.000 2.177 365 Y HA 0.133 4.687 4.550 0.006 0.000 0.291 365 Y C 2.369 178.238 175.900 -0.052 0.000 1.117 365 Y CA 1.119 59.173 58.100 -0.075 0.000 1.114 365 Y CB -0.469 37.957 38.460 -0.057 0.000 1.017 365 Y HN 0.454 nan 8.280 nan 0.000 0.505 366 N N -1.376 117.359 118.700 0.060 0.000 2.515 366 N HA -0.031 4.712 4.740 0.006 0.000 0.191 366 N C 0.717 176.236 175.510 0.015 0.000 1.182 366 N CA 0.887 53.930 53.050 -0.012 0.000 0.879 366 N CB -0.295 38.119 38.487 -0.121 0.000 0.984 366 N HN -0.035 nan 8.380 nan 0.000 0.453 367 S N -1.145 114.605 115.700 0.084 0.000 2.524 367 S HA 0.064 4.537 4.470 0.006 0.000 0.215 367 S C 0.647 175.398 174.600 0.252 0.000 0.986 367 S CA 0.043 58.316 58.200 0.123 0.000 0.911 367 S CB -0.010 63.262 63.200 0.121 0.000 0.805 367 S HN 0.674 nan 8.310 nan 0.000 0.501 368 T N -0.611 114.057 114.554 0.189 0.000 2.881 368 T HA 0.509 4.863 4.350 0.006 0.000 0.278 368 T C 1.131 175.862 174.700 0.053 0.000 0.982 368 T CA -0.718 61.461 62.100 0.133 0.000 0.989 368 T CB 0.890 69.787 68.868 0.048 0.000 1.058 368 T HN 0.031 nan 8.240 nan 0.000 0.529 369 L N 1.080 122.313 121.223 0.016 0.000 1.989 369 L HA -0.089 4.254 4.340 0.006 0.000 0.211 369 L C 2.877 179.737 176.870 -0.017 0.000 1.071 369 L CA 2.335 57.175 54.840 0.001 0.000 0.749 369 L CB -0.750 41.300 42.059 -0.014 0.000 0.890 369 L HN 1.077 nan 8.230 nan 0.000 0.431 370 T N -4.320 110.210 114.554 -0.040 0.000 3.085 370 T HA -0.062 4.292 4.350 0.006 0.000 0.263 370 T C 0.944 175.594 174.700 -0.084 0.000 1.127 370 T CA 0.596 62.658 62.100 -0.062 0.000 1.103 370 T CB 0.035 68.855 68.868 -0.081 0.000 0.921 370 T HN 0.283 nan 8.240 nan 0.000 0.510 371 K N -0.048 120.305 120.400 -0.079 0.000 3.338 371 K HA -0.049 4.275 4.320 0.006 0.000 0.292 371 K C -0.694 175.795 176.600 -0.186 0.000 1.268 371 K CA 0.511 56.756 56.287 -0.071 0.000 0.853 371 K CB -2.420 30.062 32.500 -0.030 0.000 1.342 371 K HN 0.691 nan 8.250 nan 0.000 0.501 372 I N -0.139 120.211 120.570 -0.366 0.000 2.545 372 I HA 0.431 4.605 4.170 0.006 0.000 0.292 372 I C 1.123 176.760 176.117 -0.801 0.000 1.040 372 I CA -1.085 59.717 61.300 -0.831 0.000 1.068 372 I CB 2.136 39.715 38.000 -0.702 0.000 1.251 372 I HN 0.169 nan 8.210 nan 0.000 0.424 373 G N 5.428 113.407 108.800 -1.369 0.000 2.539 373 G HA2 0.476 4.440 3.960 0.006 0.000 0.258 373 G HA3 0.476 4.440 3.960 0.006 0.000 0.258 373 G C -2.597 172.272 174.900 -0.052 0.000 1.202 373 G CA -0.902 43.929 45.100 -0.448 0.000 0.851 373 G HN 0.324 nan 8.290 nan 0.000 0.556 374 P HA 0.149 nan 4.420 nan 0.000 0.276 374 P C -0.134 177.424 177.300 0.431 0.000 1.252 374 P CA -0.241 63.018 63.100 0.265 0.000 0.802 374 P CB 1.743 33.633 31.700 0.317 0.000 1.035 375 D N -0.124 120.474 120.400 0.330 0.000 2.224 375 D HA -0.054 4.589 4.640 0.006 0.000 0.205 375 D C 0.179 176.647 176.300 0.279 0.000 0.965 375 D CA 0.991 55.169 54.000 0.297 0.000 0.852 375 D CB 0.162 41.055 40.800 0.155 0.000 0.947 375 D HN 0.437 nan 8.370 nan 0.000 0.494 376 S N -1.729 114.139 115.700 0.280 0.000 2.537 376 S HA 0.606 5.080 4.470 0.006 0.000 0.271 376 S C -1.319 173.430 174.600 0.248 0.000 1.148 376 S CA -1.115 57.131 58.200 0.078 0.000 0.868 376 S CB 0.638 63.835 63.200 -0.005 0.000 1.115 376 S HN 0.322 nan 8.310 nan 0.000 0.461 377 W N 0.589 121.883 121.300 -0.011 0.000 3.018 377 W HA 0.927 5.591 4.660 0.007 0.000 0.352 377 W C -0.476 175.969 176.519 -0.124 0.000 1.230 377 W CA -0.679 56.646 57.345 -0.033 0.000 1.162 377 W CB 0.630 29.995 29.460 -0.158 0.000 1.483 377 W HN 1.110 nan 8.180 nan 0.000 0.584 378 G N -0.490 108.232 108.800 -0.131 0.000 2.695 378 G HA2 0.558 4.522 3.960 0.006 0.000 0.290 378 G HA3 0.558 4.522 3.960 0.006 0.000 0.290 378 G C -2.006 172.682 174.900 -0.354 0.000 1.410 378 G CA -0.660 44.171 45.100 -0.449 0.000 0.844 378 G HN 1.250 nan 8.290 nan 0.000 0.478 379 W N 0.015 121.231 121.300 -0.139 0.000 1.686 379 W HA 0.426 5.090 4.660 0.007 0.000 0.263 379 W C -0.598 176.059 176.519 0.230 0.000 0.860 379 W CA -0.923 56.527 57.345 0.174 0.000 1.635 379 W CB 0.347 30.046 29.460 0.398 0.000 0.998 379 W HN 0.423 nan 8.180 nan 0.000 0.464 380 D N 2.767 123.183 120.400 0.026 0.000 2.338 380 D HA 0.136 4.780 4.640 0.006 0.000 0.255 380 D C -1.237 175.115 176.300 0.086 0.000 1.237 380 D CA -2.052 51.965 54.000 0.028 0.000 0.883 380 D CB 1.721 42.509 40.800 -0.020 0.000 1.087 380 D HN -0.099 nan 8.370 nan 0.000 0.485 381 P HA -0.132 nan 4.420 nan 0.000 0.218 381 P C 0.636 177.926 177.300 -0.016 0.000 1.148 381 P CA 1.319 64.438 63.100 0.031 0.000 0.822 381 P CB 0.214 31.993 31.700 0.132 0.000 0.784 382 K N -0.658 119.743 120.400 0.001 0.000 2.525 382 K HA 0.008 4.332 4.320 0.006 0.000 0.192 382 K C 0.880 177.447 176.600 -0.055 0.000 1.029 382 K CA 0.754 57.032 56.287 -0.016 0.000 1.029 382 K CB 0.005 32.506 32.500 0.002 0.000 0.814 382 K HN 0.198 nan 8.250 nan 0.000 0.503 383 K N 0.627 120.971 120.400 -0.093 0.000 2.644 383 K HA 0.142 4.466 4.320 0.006 0.000 0.198 383 K C -0.834 175.501 176.600 -0.442 0.000 1.113 383 K CA -0.157 56.026 56.287 -0.173 0.000 1.073 383 K CB 1.607 34.054 32.500 -0.087 0.000 0.811 383 K HN -0.167 nan 8.250 nan 0.000 0.508 384 V N 3.863 123.514 119.914 -0.439 0.000 2.421 384 V HA 0.078 4.202 4.120 0.006 0.000 0.271 384 V C -2.112 173.729 176.094 -0.422 0.000 1.031 384 V CA -1.343 60.568 62.300 -0.649 0.000 1.032 384 V CB -0.221 31.339 31.823 -0.438 0.000 1.009 384 V HN 0.104 nan 8.190 nan 0.000 0.477 385 P HA 0.057 nan 4.420 nan 0.000 0.265 385 P C 0.959 178.194 177.300 -0.107 0.000 1.187 385 P CA 0.334 63.299 63.100 -0.225 0.000 0.766 385 P CB 0.556 32.148 31.700 -0.181 0.000 0.820 386 S N 1.468 117.128 115.700 -0.066 0.000 2.382 386 S HA -0.159 4.314 4.470 0.006 0.000 0.228 386 S C 1.292 175.893 174.600 0.001 0.000 1.027 386 S CA 1.632 59.818 58.200 -0.024 0.000 0.991 386 S CB -0.576 62.612 63.200 -0.020 0.000 0.823 386 S HN 0.692 nan 8.310 nan 0.000 0.469 387 D N 0.483 120.882 120.400 -0.003 0.000 2.349 387 D HA -0.063 4.581 4.640 0.006 0.000 0.224 387 D C 1.093 177.415 176.300 0.037 0.000 1.029 387 D CA 0.449 54.456 54.000 0.012 0.000 0.879 387 D CB -0.161 40.639 40.800 0.000 0.000 0.906 387 D HN 0.418 nan 8.370 nan 0.000 0.528 388 Q N -0.517 119.318 119.800 0.058 0.000 2.189 388 Q HA 0.085 4.428 4.340 0.006 0.000 0.223 388 Q C 1.653 177.786 176.000 0.222 0.000 0.828 388 Q CA -0.424 55.467 55.803 0.146 0.000 0.967 388 Q CB 0.774 29.616 28.738 0.174 0.000 1.139 388 Q HN -0.028 nan 8.270 nan 0.000 0.497 389 K N 2.034 122.520 120.400 0.145 0.000 2.044 389 K HA -0.221 4.103 4.320 0.006 0.000 0.210 389 K C 1.218 177.942 176.600 0.208 0.000 1.049 389 K CA 1.702 58.094 56.287 0.174 0.000 0.927 389 K CB 0.234 32.796 32.500 0.102 0.000 0.713 389 K HN 0.339 nan 8.250 nan 0.000 0.443 390 E N -0.935 119.359 120.200 0.156 0.000 2.107 390 E HA -0.146 4.208 4.350 0.006 0.000 0.191 390 E C 1.940 178.615 176.600 0.126 0.000 0.982 390 E CA 0.736 57.207 56.400 0.118 0.000 0.809 390 E CB -0.218 29.536 29.700 0.090 0.000 0.756 390 E HN 0.239 nan 8.360 nan 0.000 0.459 391 F N 1.031 120.999 119.950 0.029 0.000 2.051 391 F HA -0.273 4.258 4.527 0.006 0.000 0.296 391 F C 2.310 178.084 175.800 -0.044 0.000 1.122 391 F CA 1.559 59.541 58.000 -0.030 0.000 1.201 391 F CB -0.622 38.358 39.000 -0.033 0.000 0.978 391 F HN 0.011 nan 8.300 nan 0.000 0.472 392 Y N 1.236 121.541 120.300 0.007 0.000 2.241 392 Y HA -0.249 4.305 4.550 0.006 0.000 0.286 392 Y C 2.308 178.164 175.900 -0.073 0.000 1.166 392 Y CA 2.090 60.170 58.100 -0.033 0.000 1.203 392 Y CB -0.769 37.822 38.460 0.218 0.000 0.977 392 Y HN 0.228 nan 8.280 nan 0.000 0.529 393 E N 0.646 120.769 120.200 -0.128 0.000 2.049 393 E HA -0.248 4.106 4.350 0.006 0.000 0.198 393 E C 2.141 178.569 176.600 -0.286 0.000 1.007 393 E CA 2.609 58.892 56.400 -0.196 0.000 0.809 393 E CB -0.199 29.476 29.700 -0.042 0.000 0.749 393 E HN 0.736 nan 8.360 nan 0.000 0.450 394 K N -1.346 118.885 120.400 -0.282 0.000 2.214 394 K HA 0.286 4.610 4.320 0.006 0.000 0.201 394 K C 2.234 178.606 176.600 -0.381 0.000 1.049 394 K CA 0.694 56.813 56.287 -0.280 0.000 0.978 394 K CB -0.161 32.215 32.500 -0.207 0.000 0.842 394 K HN 0.065 nan 8.250 nan 0.000 0.474 395 A N 1.438 123.885 122.820 -0.623 0.000 1.902 395 A HA 0.115 4.439 4.320 0.006 0.000 0.217 395 A C 1.929 179.249 177.584 -0.440 0.000 1.181 395 A CA 1.710 53.282 52.037 -0.774 0.000 0.623 395 A CB -1.058 16.827 19.000 -1.858 0.000 0.818 395 A HN 0.733 nan 8.150 nan 0.000 0.443 396 G N -2.744 105.794 108.800 -0.438 0.000 2.144 396 G HA2 -0.061 3.903 3.960 0.006 0.000 0.218 396 G HA3 -0.061 3.903 3.960 0.006 0.000 0.218 396 G C 0.087 175.156 174.900 0.282 0.000 0.988 396 G CA 0.406 45.393 45.100 -0.187 0.000 0.659 396 G HN 1.861 nan 8.290 nan 0.000 0.522 397 F N -1.770 118.336 119.950 0.261 0.000 2.842 397 F HA 0.697 5.228 4.527 0.006 0.000 0.319 397 F C -1.131 175.008 175.800 0.565 0.000 1.159 397 F CA -2.479 55.811 58.000 0.484 0.000 0.902 397 F CB 0.433 39.582 39.000 0.248 0.000 1.311 397 F HN 0.617 nan 8.300 nan 0.000 0.453 398 Y N 0.606 121.351 120.300 0.742 0.000 2.462 398 Y HA 0.797 5.350 4.550 0.006 0.000 0.346 398 Y C -0.736 175.552 175.900 0.646 0.000 0.976 398 Y CA -2.262 56.173 58.100 0.559 0.000 1.044 398 Y CB 1.023 39.677 38.460 0.322 0.000 1.230 398 Y HN 0.707 nan 8.280 nan 0.000 0.455 399 I N 2.870 123.812 120.570 0.619 0.000 2.517 399 I HA 0.011 4.185 4.170 0.006 0.000 0.285 399 I C 1.045 177.408 176.117 0.411 0.000 1.106 399 I CA 0.331 61.922 61.300 0.486 0.000 1.402 399 I CB 1.373 39.526 38.000 0.256 0.000 1.399 399 I HN 0.940 nan 8.210 nan 0.000 0.535 400 S N 3.771 119.692 115.700 0.368 0.000 2.486 400 S HA 0.050 4.524 4.470 0.006 0.000 0.220 400 S C 0.558 175.272 174.600 0.189 0.000 1.011 400 S CA 0.238 58.603 58.200 0.274 0.000 0.921 400 S CB 0.198 63.522 63.200 0.206 0.000 0.785 400 S HN 0.710 nan 8.310 nan 0.000 0.517 401 S N -0.597 115.222 115.700 0.198 0.000 2.599 401 S HA 0.492 4.966 4.470 0.006 0.000 0.269 401 S C 0.036 174.741 174.600 0.175 0.000 1.135 401 S CA -0.126 58.170 58.200 0.159 0.000 1.027 401 S CB 0.708 63.990 63.200 0.137 0.000 1.129 401 S HN 0.297 nan 8.310 nan 0.000 0.458 402 G N 2.475 111.361 108.800 0.143 0.000 3.314 402 G HA2 0.281 4.245 3.960 0.006 0.000 0.238 402 G HA3 0.281 4.245 3.960 0.006 0.000 0.238 402 G C 0.514 175.488 174.900 0.124 0.000 1.184 402 G CA 0.251 45.428 45.100 0.128 0.000 0.806 402 G HN 0.999 nan 8.290 nan 0.000 0.536 403 S N -0.647 115.132 115.700 0.132 0.000 2.610 403 S HA 0.592 5.066 4.470 0.006 0.000 0.273 403 S C -0.936 173.720 174.600 0.093 0.000 1.274 403 S CA -0.832 57.428 58.200 0.099 0.000 1.023 403 S CB 1.721 64.966 63.200 0.076 0.000 0.962 403 S HN 0.276 nan 8.310 nan 0.000 0.523 404 Y N 2.263 122.493 120.300 -0.116 0.000 2.327 404 Y HA 0.475 5.029 4.550 0.006 0.000 0.325 404 Y C -0.159 175.628 175.900 -0.189 0.000 0.999 404 Y CA -1.374 56.643 58.100 -0.139 0.000 1.195 404 Y CB 1.482 39.873 38.460 -0.114 0.000 1.132 404 Y HN 0.705 nan 8.280 nan 0.000 0.455 405 V N 4.727 124.237 119.914 -0.672 0.000 3.095 405 V HA 0.266 4.390 4.120 0.006 0.000 0.388 405 V C 0.405 176.157 176.094 -0.569 0.000 1.286 405 V CA -0.227 61.744 62.300 -0.549 0.000 1.406 405 V CB -1.130 30.531 31.823 -0.270 0.000 1.363 405 V HN 0.947 nan 8.190 nan 0.000 0.532 406 L N -1.281 119.184 121.223 -1.262 0.000 3.717 406 L HA -0.196 4.148 4.340 0.006 0.000 0.414 406 L C 0.929 177.651 176.870 -0.248 0.000 1.228 406 L CA 0.541 54.958 54.840 -0.705 0.000 0.918 406 L CB -1.633 40.332 42.059 -0.158 0.000 1.865 406 L HN 0.578 nan 8.230 nan 0.000 0.922 407 R N 1.415 121.600 120.500 -0.525 0.000 2.582 407 R HA 0.222 4.566 4.340 0.006 0.000 0.271 407 R C -1.162 175.220 176.300 0.136 0.000 1.078 407 R CA -0.844 55.096 56.100 -0.267 0.000 1.127 407 R CB 0.631 30.639 30.300 -0.488 0.000 1.038 407 R HN 0.019 nan 8.270 nan 0.000 0.500 408 P HA 0.127 nan 4.420 nan 0.000 0.277 408 P C -0.105 177.322 177.300 0.212 0.000 1.260 408 P CA 0.257 63.502 63.100 0.241 0.000 0.878 408 P CB 0.620 32.458 31.700 0.229 0.000 1.319 409 E N 0.624 120.977 120.200 0.255 0.000 2.136 409 E HA -0.164 4.190 4.350 0.006 0.000 0.202 409 E C 2.031 178.591 176.600 -0.067 0.000 1.019 409 E CA 1.524 58.019 56.400 0.159 0.000 0.819 409 E CB -1.432 28.424 29.700 0.259 0.000 0.739 409 E HN 0.076 nan 8.360 nan 0.000 0.458 410 V N 0.525 120.307 119.914 -0.220 0.000 2.283 410 V HA -0.206 3.918 4.120 0.006 0.000 0.243 410 V C 2.202 177.732 176.094 -0.940 0.000 1.039 410 V CA 1.646 63.528 62.300 -0.697 0.000 1.016 410 V CB -0.425 30.786 31.823 -1.020 0.000 0.650 410 V HN 0.250 nan 8.190 nan 0.000 0.449 411 I N 0.189 120.448 120.570 -0.519 0.000 2.264 411 I HA -0.278 3.896 4.170 0.006 0.000 0.248 411 I C 2.615 178.622 176.117 -0.184 0.000 1.111 411 I CA 1.925 63.075 61.300 -0.250 0.000 1.382 411 I CB -0.369 37.687 38.000 0.093 0.000 1.060 411 I HN 0.484 nan 8.210 nan 0.000 0.418 412 E N 0.992 121.011 120.200 -0.302 0.000 2.058 412 E HA -0.239 4.115 4.350 0.006 0.000 0.194 412 E C 2.210 178.729 176.600 -0.134 0.000 0.997 412 E CA 1.915 57.955 56.400 -0.600 0.000 0.801 412 E CB 0.046 29.468 29.700 -0.464 0.000 0.746 412 E HN 0.352 nan 8.360 nan 0.000 0.450 413 S N -0.281 115.390 115.700 -0.048 0.000 2.423 413 S HA -0.041 4.432 4.470 0.006 0.000 0.231 413 S C 1.533 176.274 174.600 0.234 0.000 1.014 413 S CA 0.682 58.948 58.200 0.110 0.000 0.965 413 S CB -0.286 62.915 63.200 0.002 0.000 0.785 413 S HN 0.331 nan 8.310 nan 0.000 0.495 414 F N -0.056 119.941 119.950 0.078 0.000 2.146 414 F HA -0.158 4.373 4.527 0.006 0.000 0.298 414 F C 2.318 178.178 175.800 0.099 0.000 1.096 414 F CA 1.054 59.129 58.000 0.125 0.000 1.275 414 F CB -0.408 38.709 39.000 0.196 0.000 1.008 414 F HN 0.244 nan 8.300 nan 0.000 0.480 415 Y N 0.205 120.600 120.300 0.158 0.000 2.097 415 Y HA -0.370 4.183 4.550 0.006 0.000 0.282 415 Y C 2.287 178.165 175.900 -0.036 0.000 1.152 415 Y CA 1.784 59.894 58.100 0.016 0.000 1.136 415 Y CB -0.937 37.425 38.460 -0.163 0.000 0.975 415 Y HN -0.009 nan 8.280 nan 0.000 0.498 416 Y N -0.188 120.037 120.300 -0.124 0.000 2.224 416 Y HA -0.246 4.308 4.550 0.007 0.000 0.289 416 Y C 2.664 178.425 175.900 -0.231 0.000 1.146 416 Y CA 1.230 59.201 58.100 -0.214 0.000 1.182 416 Y CB -0.763 37.668 38.460 -0.048 0.000 0.983 416 Y HN 0.293 nan 8.280 nan 0.000 0.524 417 A N -0.708 122.068 122.820 -0.073 0.000 1.933 417 A HA -0.268 4.056 4.320 0.006 0.000 0.218 417 A C 2.098 179.481 177.584 -0.334 0.000 1.175 417 A CA 1.991 53.790 52.037 -0.395 0.000 0.628 417 A CB -1.054 17.453 19.000 -0.822 0.000 0.814 417 A HN 0.672 nan 8.150 nan 0.000 0.444 418 H N -0.989 117.943 119.070 -0.229 0.000 2.333 418 H HA -0.042 4.518 4.556 0.006 0.000 0.302 418 H C 2.166 177.391 175.328 -0.171 0.000 1.075 418 H CA 1.011 56.994 56.048 -0.108 0.000 1.348 418 H CB 0.041 29.753 29.762 -0.082 0.000 1.393 418 H HN 0.253 nan 8.280 nan 0.000 0.509 419 R N 0.502 120.737 120.500 -0.442 0.000 2.096 419 R HA -0.077 4.267 4.340 0.006 0.000 0.235 419 R C 2.446 178.589 176.300 -0.262 0.000 1.127 419 R CA 0.856 56.678 56.100 -0.463 0.000 0.968 419 R CB -0.741 29.247 30.300 -0.520 0.000 0.861 419 R HN 0.267 nan 8.270 nan 0.000 0.440 420 V N 0.753 120.563 119.914 -0.173 0.000 2.346 420 V HA -0.179 3.945 4.120 0.006 0.000 0.244 420 V C 2.559 178.604 176.094 -0.080 0.000 1.037 420 V CA 2.275 64.523 62.300 -0.087 0.000 1.029 420 V CB -0.710 31.091 31.823 -0.037 0.000 0.663 420 V HN 0.495 nan 8.190 nan 0.000 0.454 421 T N -2.872 111.630 114.554 -0.086 0.000 2.937 421 T HA 0.223 4.577 4.350 0.006 0.000 0.260 421 T C 1.719 176.408 174.700 -0.018 0.000 1.051 421 T CA 1.423 63.510 62.100 -0.022 0.000 1.141 421 T CB 0.390 69.292 68.868 0.057 0.000 0.879 421 T HN 0.984 nan 8.240 nan 0.000 0.459 422 G N 1.402 110.171 108.800 -0.051 0.000 2.217 422 G HA2 -0.214 3.749 3.960 0.006 0.000 0.246 422 G HA3 -0.214 3.749 3.960 0.006 0.000 0.246 422 G C 0.137 175.081 174.900 0.073 0.000 0.990 422 G CA -0.003 45.055 45.100 -0.070 0.000 0.627 422 G HN 0.616 nan 8.290 nan 0.000 0.522 423 K N 0.725 121.203 120.400 0.130 0.000 2.489 423 K HA 0.193 4.517 4.320 0.006 0.000 0.278 423 K C 1.126 177.754 176.600 0.047 0.000 1.000 423 K CA 0.182 56.503 56.287 0.057 0.000 1.012 423 K CB 1.290 33.800 32.500 0.017 0.000 0.903 423 K HN 0.353 nan 8.250 nan 0.000 0.485 424 E N 2.994 123.133 120.200 -0.102 0.000 2.285 424 E HA -0.062 4.291 4.350 0.006 0.000 0.194 424 E C 1.542 177.927 176.600 -0.358 0.000 0.997 424 E CA 0.437 56.726 56.400 -0.184 0.000 0.845 424 E CB -0.047 29.569 29.700 -0.140 0.000 0.782 424 E HN 0.648 nan 8.360 nan 0.000 0.491 425 I N -0.263 119.985 120.570 -0.537 0.000 2.361 425 I HA -0.313 3.861 4.170 0.006 0.000 0.251 425 I C 1.150 176.567 176.117 -1.167 0.000 1.133 425 I CA 1.279 62.069 61.300 -0.848 0.000 1.413 425 I CB -0.014 37.345 38.000 -1.068 0.000 1.073 425 I HN 0.222 nan 8.210 nan 0.000 0.424 426 Y N 0.350 120.230 120.300 -0.699 0.000 2.314 426 Y HA -0.181 4.373 4.550 0.007 0.000 0.293 426 Y C 2.685 178.358 175.900 -0.379 0.000 1.129 426 Y CA 1.239 58.968 58.100 -0.618 0.000 1.201 426 Y CB -0.379 37.891 38.460 -0.318 0.000 0.999 426 Y HN 0.135 nan 8.280 nan 0.000 0.541 427 R N 0.748 121.038 120.500 -0.350 0.000 2.092 427 R HA -0.143 4.201 4.340 0.006 0.000 0.231 427 R C 1.390 177.649 176.300 -0.069 0.000 1.119 427 R CA 1.905 57.763 56.100 -0.404 0.000 0.970 427 R CB -0.199 29.626 30.300 -0.792 0.000 0.864 427 R HN 0.177 nan 8.270 nan 0.000 0.440 428 D N -0.340 120.007 120.400 -0.088 0.000 2.117 428 D HA -0.172 4.471 4.640 0.006 0.000 0.198 428 D C 1.445 177.936 176.300 0.319 0.000 0.982 428 D CA 0.947 55.026 54.000 0.131 0.000 0.828 428 D CB -0.306 40.507 40.800 0.021 0.000 0.967 428 D HN 0.334 nan 8.370 nan 0.000 0.464 429 W N 1.098 122.343 121.300 -0.091 0.000 2.392 429 W HA -0.045 4.618 4.660 0.006 0.000 0.279 429 W C 2.248 178.837 176.519 0.116 0.000 1.225 429 W CA 0.047 57.279 57.345 -0.187 0.000 1.233 429 W CB -1.104 27.867 29.460 -0.815 0.000 1.122 429 W HN -0.133 nan 8.180 nan 0.000 0.561 430 V N -0.541 119.652 119.914 0.465 0.000 2.323 430 V HA -0.266 3.858 4.120 0.006 0.000 0.244 430 V C 2.098 178.539 176.094 0.577 0.000 1.041 430 V CA 1.804 64.450 62.300 0.577 0.000 1.025 430 V CB -1.013 31.093 31.823 0.473 0.000 0.656 430 V HN 0.312 nan 8.190 nan 0.000 0.451 431 W N 1.368 122.907 121.300 0.399 0.000 2.358 431 W HA -0.201 4.463 4.660 0.007 0.000 0.303 431 W C 2.135 178.844 176.519 0.317 0.000 1.208 431 W CA 1.932 59.491 57.345 0.356 0.000 1.274 431 W CB -0.305 29.323 29.460 0.280 0.000 1.138 431 W HN 0.392 nan 8.180 nan 0.000 0.515 432 N N 0.406 119.263 118.700 0.261 0.000 2.166 432 N HA -0.167 4.577 4.740 0.006 0.000 0.186 432 N C 2.000 177.552 175.510 0.071 0.000 1.019 432 N CA 1.407 54.517 53.050 0.100 0.000 0.856 432 N CB -0.453 38.143 38.487 0.182 0.000 0.993 432 N HN 0.079 nan 8.380 nan 0.000 0.426 433 A N 0.927 123.879 122.820 0.219 0.000 1.898 433 A HA -0.126 4.198 4.320 0.006 0.000 0.216 433 A C 1.940 179.603 177.584 0.131 0.000 1.181 433 A CA 0.841 53.030 52.037 0.252 0.000 0.620 433 A CB -0.825 18.413 19.000 0.396 0.000 0.819 433 A HN 0.372 nan 8.150 nan 0.000 0.442 434 F N 0.811 120.760 119.950 -0.001 0.000 2.171 434 F HA -0.147 4.383 4.527 0.005 0.000 0.300 434 F C 2.143 177.796 175.800 -0.246 0.000 1.090 434 F CA 1.835 59.776 58.000 -0.099 0.000 1.293 434 F CB -0.293 38.657 39.000 -0.083 0.000 1.013 434 F HN 0.025 nan 8.300 nan 0.000 0.486 435 V N 0.467 120.079 119.914 -0.502 0.000 2.307 435 V HA -0.263 3.860 4.120 0.006 0.000 0.245 435 V C 2.773 178.656 176.094 -0.352 0.000 1.045 435 V CA 1.718 63.680 62.300 -0.563 0.000 1.024 435 V CB -1.506 29.998 31.823 -0.532 0.000 0.651 435 V HN 0.475 nan 8.190 nan 0.000 0.449 436 A N 0.016 122.700 122.820 -0.227 0.000 1.883 436 A HA -0.199 4.125 4.320 0.006 0.000 0.217 436 A C 2.181 179.659 177.584 -0.177 0.000 1.186 436 A CA 2.045 53.986 52.037 -0.159 0.000 0.624 436 A CB -0.578 18.355 19.000 -0.111 0.000 0.822 436 A HN 0.503 nan 8.150 nan 0.000 0.444 437 I N -0.287 120.157 120.570 -0.210 0.000 2.179 437 I HA -0.275 3.899 4.170 0.006 0.000 0.242 437 I C 2.422 178.437 176.117 -0.170 0.000 1.088 437 I CA 1.805 63.000 61.300 -0.175 0.000 1.357 437 I CB -0.453 37.453 38.000 -0.157 0.000 1.051 437 I HN 0.450 nan 8.210 nan 0.000 0.409 438 N N 0.556 119.041 118.700 -0.357 0.000 2.223 438 N HA -0.182 4.562 4.740 0.006 0.000 0.185 438 N C 1.868 177.342 175.510 -0.060 0.000 1.016 438 N CA 1.762 54.682 53.050 -0.218 0.000 0.863 438 N CB 0.011 38.193 38.487 -0.509 0.000 0.983 438 N HN 0.380 nan 8.380 nan 0.000 0.429 439 S N -2.947 112.688 115.700 -0.107 0.000 2.486 439 S HA 0.080 4.553 4.470 0.006 0.000 0.220 439 S C 1.696 176.282 174.600 -0.024 0.000 1.011 439 S CA 0.733 58.898 58.200 -0.059 0.000 0.921 439 S CB -0.188 62.969 63.200 -0.072 0.000 0.785 439 S HN 0.201 nan 8.310 nan 0.000 0.517 440 T N 0.868 115.409 114.554 -0.021 0.000 3.010 440 T HA 0.116 4.470 4.350 0.006 0.000 0.252 440 T C 1.631 176.365 174.700 0.057 0.000 1.047 440 T CA 0.966 63.069 62.100 0.004 0.000 1.140 440 T CB -0.366 68.490 68.868 -0.020 0.000 0.885 440 T HN 0.528 nan 8.240 nan 0.000 0.464 441 C N 0.951 120.318 119.300 0.111 0.000 2.912 441 C HA 0.380 4.844 4.460 0.006 0.000 0.274 441 C C 1.280 176.417 174.990 0.245 0.000 1.248 441 C CA -1.098 58.036 59.018 0.194 0.000 1.694 441 C CB -0.858 27.037 27.740 0.258 0.000 2.024 441 C HN 0.400 nan 8.230 nan 0.000 0.605 442 R N 2.396 123.030 120.500 0.223 0.000 2.489 442 R HA 0.320 4.664 4.340 0.006 0.000 0.287 442 R C 0.394 176.653 176.300 -0.068 0.000 1.053 442 R CA 0.921 57.017 56.100 -0.007 0.000 1.036 442 R CB 0.544 30.813 30.300 -0.052 0.000 0.966 442 R HN 0.564 nan 8.270 nan 0.000 0.432 443 T N -0.571 113.912 114.554 -0.118 0.000 2.883 443 T HA 0.218 4.572 4.350 0.006 0.000 0.284 443 T C 0.483 175.186 174.700 0.004 0.000 1.041 443 T CA -0.884 61.185 62.100 -0.053 0.000 1.007 443 T CB 1.364 70.198 68.868 -0.057 0.000 1.220 443 T HN 0.495 nan 8.240 nan 0.000 0.552 444 D N 0.677 121.077 120.400 0.001 0.000 2.178 444 D HA -0.073 4.571 4.640 0.006 0.000 0.201 444 D C 2.191 178.519 176.300 0.047 0.000 0.980 444 D CA 1.939 55.972 54.000 0.055 0.000 0.842 444 D CB -0.173 40.636 40.800 0.016 0.000 0.948 444 D HN 0.665 nan 8.370 nan 0.000 0.472 445 S N -1.344 114.308 115.700 -0.079 0.000 2.483 445 S HA 0.363 4.837 4.470 0.006 0.000 0.221 445 S C 1.179 175.570 174.600 -0.350 0.000 1.030 445 S CA 0.571 58.682 58.200 -0.149 0.000 0.925 445 S CB 1.326 64.443 63.200 -0.139 0.000 0.795 445 S HN 0.309 nan 8.310 nan 0.000 0.511 446 G N 0.309 108.906 108.800 -0.338 0.000 2.818 446 G HA2 0.497 4.461 3.960 0.006 0.000 0.109 446 G HA3 0.497 4.461 3.960 0.006 0.000 0.109 446 G C -1.791 172.751 174.900 -0.597 0.000 1.206 446 G CA -0.728 44.092 45.100 -0.467 0.000 1.243 446 G HN 0.226 nan 8.290 nan 0.000 0.609 447 F N 0.955 120.896 119.950 -0.015 0.000 2.565 447 F HA 0.846 5.376 4.527 0.005 0.000 0.313 447 F C 0.465 176.242 175.800 -0.038 0.000 1.091 447 F CA -0.380 57.616 58.000 -0.008 0.000 0.915 447 F CB 2.595 41.581 39.000 -0.025 0.000 1.208 447 F HN 0.687 nan 8.300 nan 0.000 0.453 448 A N 1.120 124.038 122.820 0.163 0.000 2.423 448 A HA 0.914 5.237 4.320 0.006 0.000 0.304 448 A C -0.932 176.686 177.584 0.057 0.000 1.104 448 A CA -0.686 51.398 52.037 0.079 0.000 0.757 448 A CB 1.104 20.144 19.000 0.067 0.000 1.313 448 A HN 1.020 nan 8.150 nan 0.000 0.423 449 A N 0.097 122.898 122.820 -0.032 0.000 2.386 449 A HA 0.593 4.917 4.320 0.006 0.000 0.248 449 A C 0.327 177.888 177.584 -0.039 0.000 1.082 449 A CA 0.330 52.261 52.037 -0.177 0.000 0.789 449 A CB -0.068 18.634 19.000 -0.496 0.000 1.025 449 A HN 2.143 nan 8.150 nan 0.000 0.490 450 V N -0.424 119.475 119.914 -0.025 0.000 2.864 450 V HA 0.664 4.788 4.120 0.006 0.000 0.314 450 V C 0.794 176.998 176.094 0.184 0.000 1.073 450 V CA 0.132 62.519 62.300 0.144 0.000 0.956 450 V CB 1.230 33.132 31.823 0.132 0.000 1.023 450 V HN 1.279 nan 8.190 nan 0.000 0.435 451 S N -0.028 115.879 115.700 0.344 0.000 2.446 451 S HA 0.072 4.545 4.470 0.006 0.000 0.225 451 S C 0.501 175.210 174.600 0.182 0.000 1.016 451 S CA 0.950 59.370 58.200 0.367 0.000 0.943 451 S CB -0.125 63.240 63.200 0.274 0.000 0.786 451 S HN 0.926 nan 8.310 nan 0.000 0.508 452 D N 1.427 121.899 120.400 0.119 0.000 2.479 452 D HA 0.251 4.895 4.640 0.006 0.000 0.246 452 D C 0.856 177.180 176.300 0.039 0.000 1.336 452 D CA -0.301 53.742 54.000 0.071 0.000 0.967 452 D CB 2.157 42.984 40.800 0.045 0.000 1.275 452 D HN 0.104 nan 8.370 nan 0.000 0.577 453 V N 1.856 121.788 119.914 0.030 0.000 3.305 453 V HA 0.012 4.136 4.120 0.006 0.000 0.269 453 V C 1.123 177.196 176.094 -0.035 0.000 1.157 453 V CA 0.979 63.267 62.300 -0.019 0.000 1.157 453 V CB -0.516 31.274 31.823 -0.056 0.000 0.772 453 V HN 0.270 nan 8.190 nan 0.000 0.498 454 N N 0.245 118.925 118.700 -0.034 0.000 2.214 454 N HA 0.200 4.943 4.740 0.006 0.000 0.214 454 N C 0.124 175.604 175.510 -0.051 0.000 1.132 454 N CA -0.046 52.964 53.050 -0.066 0.000 0.856 454 N CB 0.232 38.628 38.487 -0.152 0.000 1.020 454 N HN 0.604 nan 8.380 nan 0.000 0.509 455 K N -0.219 120.165 120.400 -0.026 0.000 2.281 455 K HA 0.605 4.928 4.320 0.006 0.000 0.242 455 K C -0.702 175.892 176.600 -0.010 0.000 0.971 455 K CA -1.107 55.170 56.287 -0.016 0.000 0.834 455 K CB 1.755 34.252 32.500 -0.005 0.000 1.181 455 K HN -0.000 nan 8.250 nan 0.000 0.435 456 A N 1.557 124.372 122.820 -0.007 0.000 2.546 456 A HA 0.010 4.334 4.320 0.006 0.000 0.243 456 A C 0.213 177.797 177.584 -0.000 0.000 1.063 456 A CA 0.515 52.549 52.037 -0.005 0.000 0.757 456 A CB -0.741 18.257 19.000 -0.004 0.000 0.991 456 A HN 1.037 nan 8.150 nan 0.000 0.503 457 N N 0.646 119.345 118.700 -0.002 0.000 2.753 457 N HA -0.263 4.481 4.740 0.006 0.000 0.251 457 N C 0.898 176.418 175.510 0.017 0.000 1.097 457 N CA 1.009 54.062 53.050 0.004 0.000 0.786 457 N CB -1.173 37.318 38.487 0.007 0.000 1.137 457 N HN 2.041 nan 8.380 nan 0.000 0.566 458 G N -1.205 107.603 108.800 0.014 0.000 2.162 458 G HA2 -0.053 3.910 3.960 0.006 0.000 0.260 458 G HA3 -0.053 3.910 3.960 0.006 0.000 0.260 458 G C 0.985 175.917 174.900 0.053 0.000 0.976 458 G CA 0.909 46.028 45.100 0.032 0.000 0.655 458 G HN 1.477 nan 8.290 nan 0.000 0.533 459 G N -1.223 107.599 108.800 0.037 0.000 2.866 459 G HA2 0.031 3.995 3.960 0.006 0.000 0.274 459 G HA3 0.031 3.995 3.960 0.006 0.000 0.274 459 G C 0.313 175.239 174.900 0.043 0.000 1.413 459 G CA 0.631 45.754 45.100 0.039 0.000 0.997 459 G HN 1.814 nan 8.290 nan 0.000 0.559 460 S N 0.918 116.657 115.700 0.064 0.000 2.536 460 S HA 0.644 5.118 4.470 0.006 0.000 0.298 460 S C -0.220 174.451 174.600 0.118 0.000 1.083 460 S CA -0.638 57.594 58.200 0.054 0.000 0.995 460 S CB 1.929 65.133 63.200 0.007 0.000 1.058 460 S HN 0.642 nan 8.310 nan 0.000 0.488 461 K N 1.329 121.788 120.400 0.099 0.000 2.144 461 K HA 0.380 4.704 4.320 0.006 0.000 0.270 461 K C -1.216 175.499 176.600 0.193 0.000 1.005 461 K CA -0.350 56.031 56.287 0.157 0.000 0.932 461 K CB 0.540 33.093 32.500 0.088 0.000 1.021 461 K HN 0.461 nan 8.250 nan 0.000 0.462 462 Y N 0.530 120.828 120.300 -0.002 0.000 2.335 462 Y HA 0.041 4.595 4.550 0.006 0.000 0.323 462 Y C 0.540 176.425 175.900 -0.024 0.000 1.224 462 Y CA -0.829 57.263 58.100 -0.013 0.000 1.241 462 Y CB 0.839 39.292 38.460 -0.012 0.000 1.235 462 Y HN 0.540 nan 8.280 nan 0.000 0.492 463 D N 2.265 122.734 120.400 0.115 0.000 2.741 463 D HA 0.068 4.712 4.640 0.006 0.000 0.233 463 D C -0.856 175.472 176.300 0.047 0.000 1.160 463 D CA 0.173 54.197 54.000 0.040 0.000 1.003 463 D CB -0.613 40.179 40.800 -0.013 0.000 1.064 463 D HN 0.516 nan 8.370 nan 0.000 0.503 464 N N 1.683 120.419 118.700 0.060 0.000 2.406 464 N HA 0.128 4.872 4.740 0.006 0.000 0.283 464 N C -1.854 173.632 175.510 -0.039 0.000 1.074 464 N CA -0.387 52.672 53.050 0.015 0.000 0.916 464 N CB 1.586 40.100 38.487 0.045 0.000 1.639 464 N HN 0.159 nan 8.380 nan 0.000 0.485 465 Q N 3.068 122.825 119.800 -0.072 0.000 2.786 465 Q HA 0.174 4.517 4.340 0.006 0.000 0.240 465 Q C -1.045 174.827 176.000 -0.213 0.000 0.928 465 Q CA -0.567 55.163 55.803 -0.122 0.000 0.721 465 Q CB 0.915 29.613 28.738 -0.066 0.000 1.318 465 Q HN 0.507 nan 8.270 nan 0.000 0.474 466 E N 0.920 120.880 120.200 -0.400 0.000 2.415 466 E HA -0.037 4.317 4.350 0.006 0.000 0.262 466 E C 1.001 177.257 176.600 -0.572 0.000 1.038 466 E CA 0.664 56.664 56.400 -0.668 0.000 0.921 466 E CB 1.242 30.032 29.700 -1.516 0.000 0.950 466 E HN 0.807 nan 8.360 nan 0.000 0.438 467 S N 2.215 117.697 115.700 -0.364 0.000 2.440 467 S HA -0.215 4.259 4.470 0.006 0.000 0.238 467 S C 1.606 176.221 174.600 0.024 0.000 1.010 467 S CA 1.231 59.393 58.200 -0.063 0.000 0.972 467 S CB -0.576 62.614 63.200 -0.017 0.000 0.774 467 S HN 0.551 nan 8.310 nan 0.000 0.501 468 F N 1.219 121.199 119.950 0.051 0.000 2.722 468 F HA 0.308 4.838 4.527 0.006 0.000 0.298 468 F C 1.777 177.585 175.800 0.013 0.000 1.175 468 F CA -0.537 57.486 58.000 0.038 0.000 1.462 468 F CB -0.738 38.278 39.000 0.025 0.000 1.111 468 F HN 0.170 nan 8.300 nan 0.000 0.592 469 L N 0.143 121.408 121.223 0.070 0.000 2.027 469 L HA -0.125 4.218 4.340 0.006 0.000 0.206 469 L C 1.946 178.780 176.870 -0.059 0.000 1.074 469 L CA 2.083 56.888 54.840 -0.059 0.000 0.745 469 L CB -0.986 40.871 42.059 -0.336 0.000 0.898 469 L HN 0.193 nan 8.230 nan 0.000 0.433 470 F N 0.433 120.449 119.950 0.110 0.000 2.163 470 F HA -0.043 4.488 4.527 0.006 0.000 0.297 470 F C 2.692 178.626 175.800 0.223 0.000 1.094 470 F CA 1.147 59.258 58.000 0.185 0.000 1.290 470 F CB -0.648 38.428 39.000 0.127 0.000 1.017 470 F HN 0.173 nan 8.300 nan 0.000 0.483 471 A N -0.288 122.730 122.820 0.330 0.000 1.897 471 A HA -0.090 4.234 4.320 0.006 0.000 0.215 471 A C 1.934 179.503 177.584 -0.024 0.000 1.181 471 A CA 1.695 53.812 52.037 0.134 0.000 0.620 471 A CB -0.358 18.671 19.000 0.047 0.000 0.821 471 A HN 0.419 nan 8.150 nan 0.000 0.443 472 E N -1.136 119.096 120.200 0.054 0.000 2.280 472 E HA 0.066 4.419 4.350 0.006 0.000 0.197 472 E C 1.911 178.571 176.600 0.100 0.000 0.913 472 E CA 0.524 56.917 56.400 -0.010 0.000 0.995 472 E CB -0.208 29.575 29.700 0.137 0.000 0.991 472 E HN 0.191 nan 8.360 nan 0.000 0.484 473 V N 2.326 122.356 119.914 0.194 0.000 2.250 473 V HA -0.321 3.803 4.120 0.006 0.000 0.250 473 V C 2.433 178.645 176.094 0.197 0.000 1.060 473 V CA 1.775 64.209 62.300 0.222 0.000 1.030 473 V CB -0.447 31.486 31.823 0.184 0.000 0.643 473 V HN 0.330 nan 8.190 nan 0.000 0.445 474 M N -0.619 119.082 119.600 0.168 0.000 2.175 474 M HA -0.130 4.354 4.480 0.006 0.000 0.264 474 M C 2.183 178.535 176.300 0.086 0.000 1.063 474 M CA 1.698 57.109 55.300 0.186 0.000 1.119 474 M CB -1.082 31.736 32.600 0.363 0.000 1.377 474 M HN 0.378 nan 8.290 nan 0.000 0.415 475 K N 0.044 120.430 120.400 -0.022 0.000 1.984 475 K HA -0.170 4.154 4.320 0.006 0.000 0.209 475 K C 2.004 178.497 176.600 -0.177 0.000 1.046 475 K CA 1.567 57.755 56.287 -0.164 0.000 0.934 475 K CB -0.281 32.012 32.500 -0.345 0.000 0.717 475 K HN 0.226 nan 8.250 nan 0.000 0.438 476 Y N 0.907 121.123 120.300 -0.140 0.000 2.207 476 Y HA -0.226 4.327 4.550 0.006 0.000 0.287 476 Y C 2.676 178.537 175.900 -0.065 0.000 1.156 476 Y CA 1.147 59.083 58.100 -0.273 0.000 1.182 476 Y CB 0.017 38.359 38.460 -0.196 0.000 0.979 476 Y HN 0.164 nan 8.280 nan 0.000 0.521 477 S N -0.885 114.935 115.700 0.201 0.000 2.368 477 S HA -0.219 4.255 4.470 0.006 0.000 0.224 477 S C 1.660 176.394 174.600 0.224 0.000 1.029 477 S CA 1.285 59.606 58.200 0.202 0.000 0.988 477 S CB -0.552 62.673 63.200 0.042 0.000 0.838 477 S HN 0.504 nan 8.310 nan 0.000 0.462 478 Y N 1.957 122.265 120.300 0.012 0.000 2.153 478 Y HA -0.035 4.518 4.550 0.005 0.000 0.289 478 Y C 1.887 177.839 175.900 0.088 0.000 1.127 478 Y CA 0.934 59.046 58.100 0.020 0.000 1.131 478 Y CB -0.644 37.772 38.460 -0.074 0.000 0.995 478 Y HN 0.065 nan 8.280 nan 0.000 0.505 479 L N 0.677 121.895 121.223 -0.010 0.000 2.043 479 L HA -0.226 4.118 4.340 0.006 0.000 0.212 479 L C 2.668 179.614 176.870 0.126 0.000 1.075 479 L CA 2.069 56.898 54.840 -0.020 0.000 0.752 479 L CB -1.651 40.315 42.059 -0.154 0.000 0.891 479 L HN 0.365 nan 8.230 nan 0.000 0.432 480 A N -1.711 121.215 122.820 0.176 0.000 2.076 480 A HA -0.218 4.106 4.320 0.006 0.000 0.220 480 A C 1.632 179.049 177.584 -0.278 0.000 1.160 480 A CA 1.928 54.020 52.037 0.091 0.000 0.653 480 A CB -0.758 18.243 19.000 0.003 0.000 0.801 480 A HN 0.660 nan 8.150 nan 0.000 0.455 481 H N -1.342 117.721 119.070 -0.011 0.000 3.058 481 H HA 0.227 4.787 4.556 0.007 0.000 0.266 481 H C 0.949 176.179 175.328 -0.162 0.000 1.135 481 H CA 0.295 56.293 56.048 -0.083 0.000 1.174 481 H CB 0.365 30.064 29.762 -0.107 0.000 1.581 481 H HN 0.496 nan 8.280 nan 0.000 0.553 482 S N 0.610 116.199 115.700 -0.185 0.000 2.707 482 S HA 0.181 4.655 4.470 0.006 0.000 0.276 482 S C 0.387 174.940 174.600 -0.080 0.000 1.179 482 S CA -1.110 56.928 58.200 -0.270 0.000 0.992 482 S CB 1.503 64.302 63.200 -0.668 0.000 1.030 482 S HN 0.471 nan 8.310 nan 0.000 0.554 483 E N 0.057 120.232 120.200 -0.041 0.000 2.390 483 E HA 0.175 4.528 4.350 0.006 0.000 0.261 483 E C -0.566 176.023 176.600 -0.020 0.000 1.076 483 E CA -0.682 55.708 56.400 -0.018 0.000 0.905 483 E CB 0.229 29.922 29.700 -0.013 0.000 0.984 483 E HN 0.585 nan 8.360 nan 0.000 0.427 484 D N 0.540 120.910 120.400 -0.050 0.000 2.390 484 D HA 0.308 4.951 4.640 0.006 0.000 0.236 484 D C -0.923 175.260 176.300 -0.195 0.000 1.189 484 D CA 0.772 54.721 54.000 -0.085 0.000 0.887 484 D CB 0.925 41.674 40.800 -0.085 0.000 1.198 484 D HN 0.671 nan 8.370 nan 0.000 0.444 485 A N 1.110 123.748 122.820 -0.304 0.000 2.511 485 A HA 0.615 4.939 4.320 0.006 0.000 0.293 485 A C 0.376 177.643 177.584 -0.529 0.000 1.098 485 A CA 0.010 51.673 52.037 -0.623 0.000 0.643 485 A CB 0.238 18.421 19.000 -1.362 0.000 1.302 485 A HN 0.521 nan 8.150 nan 0.000 0.446 486 A N -0.838 121.627 122.820 -0.592 0.000 1.930 486 A HA 0.057 4.381 4.320 0.006 0.000 0.217 486 A C 1.528 178.991 177.584 -0.201 0.000 1.175 486 A CA 2.123 54.010 52.037 -0.251 0.000 0.627 486 A CB -0.966 17.976 19.000 -0.097 0.000 0.815 486 A HN 1.814 nan 8.150 nan 0.000 0.443 487 W N 0.179 121.276 121.300 -0.339 0.000 2.825 487 W HA 0.214 4.877 4.660 0.005 0.000 0.243 487 W C 0.295 176.822 176.519 0.013 0.000 1.293 487 W CA -0.225 56.836 57.345 -0.475 0.000 1.403 487 W CB -0.542 28.573 29.460 -0.575 0.000 1.134 487 W HN 0.107 nan 8.180 nan 0.000 0.666 488 Q N 1.454 121.414 119.800 0.266 0.000 2.327 488 Q HA 0.184 4.528 4.340 0.006 0.000 0.254 488 Q C 0.148 176.352 176.000 0.340 0.000 0.952 488 Q CA -0.376 55.656 55.803 0.381 0.000 0.884 488 Q CB 2.369 31.214 28.738 0.179 0.000 1.224 488 Q HN -0.078 nan 8.270 nan 0.000 0.422 489 V N 3.678 123.832 119.914 0.401 0.000 2.673 489 V HA -0.069 4.055 4.120 0.006 0.000 0.303 489 V C 0.555 176.719 176.094 0.116 0.000 1.046 489 V CA 0.406 62.874 62.300 0.281 0.000 1.126 489 V CB 0.650 32.558 31.823 0.140 0.000 0.934 489 V HN 0.653 nan 8.190 nan 0.000 0.487 490 Q N 3.236 123.112 119.800 0.128 0.000 2.495 490 Q HA 0.571 4.914 4.340 0.006 0.000 0.283 490 Q C -0.809 175.225 176.000 0.057 0.000 1.097 490 Q CA -0.998 54.841 55.803 0.059 0.000 0.836 490 Q CB 2.222 30.996 28.738 0.059 0.000 1.426 490 Q HN 0.602 nan 8.270 nan 0.000 0.459 491 K N -0.312 120.103 120.400 0.026 0.000 2.090 491 K HA 0.554 4.878 4.320 0.006 0.000 0.249 491 K C 0.626 177.250 176.600 0.041 0.000 0.995 491 K CA 0.193 56.499 56.287 0.031 0.000 0.914 491 K CB 0.741 33.244 32.500 0.004 0.000 1.057 491 K HN 0.799 nan 8.250 nan 0.000 0.462 492 G N 0.795 109.626 108.800 0.052 0.000 2.651 492 G HA2 -0.353 3.611 3.960 0.006 0.000 0.315 492 G HA3 -0.353 3.611 3.960 0.006 0.000 0.315 492 G C 0.582 175.516 174.900 0.057 0.000 1.258 492 G CA 0.201 45.335 45.100 0.056 0.000 1.002 492 G HN 0.782 nan 8.290 nan 0.000 0.551 493 G N -0.435 108.388 108.800 0.040 0.000 3.820 493 G HA2 0.501 4.465 3.960 0.006 0.000 0.293 493 G HA3 0.501 4.465 3.960 0.006 0.000 0.293 493 G C 0.956 175.863 174.900 0.011 0.000 1.152 493 G CA 0.871 45.984 45.100 0.023 0.000 0.921 493 G HN 0.603 nan 8.290 nan 0.000 0.544 494 K N 0.077 120.491 120.400 0.023 0.000 2.426 494 K HA 0.053 4.377 4.320 0.006 0.000 0.193 494 K C 0.220 176.843 176.600 0.038 0.000 1.028 494 K CA -0.216 56.083 56.287 0.020 0.000 1.047 494 K CB 0.171 32.681 32.500 0.017 0.000 0.821 494 K HN 0.277 nan 8.250 nan 0.000 0.513 495 N N 0.835 119.568 118.700 0.056 0.000 2.483 495 N HA -0.045 4.699 4.740 0.006 0.000 0.264 495 N C 0.695 176.243 175.510 0.064 0.000 1.197 495 N CA 0.292 53.399 53.050 0.094 0.000 0.927 495 N CB 0.999 39.558 38.487 0.119 0.000 1.065 495 N HN 0.079 nan 8.380 nan 0.000 0.461 496 T N -1.492 113.136 114.554 0.123 0.000 2.975 496 T HA 0.266 4.620 4.350 0.006 0.000 0.257 496 T C -0.092 174.598 174.700 -0.017 0.000 1.003 496 T CA 0.073 62.206 62.100 0.056 0.000 0.932 496 T CB 0.092 69.031 68.868 0.119 0.000 1.087 496 T HN 0.173 nan 8.240 nan 0.000 0.512 497 F N 0.755 120.726 119.950 0.035 0.000 2.588 497 F HA 0.737 5.269 4.527 0.007 0.000 0.314 497 F C -0.741 175.085 175.800 0.043 0.000 1.069 497 F CA -1.451 56.560 58.000 0.019 0.000 0.931 497 F CB 2.386 41.382 39.000 -0.006 0.000 1.260 497 F HN -0.116 nan 8.300 nan 0.000 0.465 498 V N 3.514 123.527 119.914 0.165 0.000 2.638 498 V HA 0.480 4.604 4.120 0.006 0.000 0.306 498 V C -1.530 174.627 176.094 0.105 0.000 1.052 498 V CA -0.707 61.698 62.300 0.175 0.000 0.885 498 V CB 1.455 33.349 31.823 0.117 0.000 0.999 498 V HN 0.577 nan 8.190 nan 0.000 0.424 499 Y N 6.665 127.131 120.300 0.276 0.000 2.335 499 Y HA 0.314 4.868 4.550 0.006 0.000 0.331 499 Y C 1.120 177.153 175.900 0.222 0.000 1.094 499 Y CA 0.091 58.354 58.100 0.271 0.000 1.253 499 Y CB 0.700 39.377 38.460 0.362 0.000 1.203 499 Y HN 0.834 nan 8.280 nan 0.000 0.508 500 N N 0.407 119.291 118.700 0.308 0.000 2.327 500 N HA -0.045 4.699 4.740 0.006 0.000 0.257 500 N C 0.941 176.725 175.510 0.457 0.000 1.281 500 N CA 0.204 53.444 53.050 0.315 0.000 0.942 500 N CB 0.656 39.321 38.487 0.296 0.000 1.199 500 N HN 0.640 nan 8.380 nan 0.000 0.532 501 T N -1.292 113.588 114.554 0.543 0.000 3.098 501 T HA -0.097 4.257 4.350 0.006 0.000 0.266 501 T C 0.707 175.538 174.700 0.219 0.000 1.145 501 T CA 0.960 63.269 62.100 0.348 0.000 1.092 501 T CB -0.264 68.703 68.868 0.166 0.000 0.908 501 T HN 0.632 nan 8.240 nan 0.000 0.526 502 E N -0.094 120.216 120.200 0.183 0.000 2.569 502 E HA 0.570 4.924 4.350 0.006 0.000 0.205 502 E C 0.752 177.251 176.600 -0.168 0.000 1.006 502 E CA 0.474 56.891 56.400 0.029 0.000 0.985 502 E CB -0.244 29.482 29.700 0.043 0.000 1.060 502 E HN 0.294 nan 8.360 nan 0.000 0.460 503 A N 0.768 123.631 122.820 0.072 0.000 2.860 503 A HA -0.206 4.118 4.320 0.006 0.000 0.267 503 A C -0.550 177.071 177.584 0.062 0.000 1.421 503 A CA 1.020 53.100 52.037 0.072 0.000 0.831 503 A CB -2.398 16.384 19.000 -0.362 0.000 1.041 503 A HN 0.463 nan 8.150 nan 0.000 0.623 504 H N -0.495 118.707 119.070 0.220 0.000 2.640 504 H HA 0.404 4.964 4.556 0.006 0.000 0.297 504 H C -2.795 172.525 175.328 -0.012 0.000 1.073 504 H CA -1.942 54.157 56.048 0.086 0.000 1.305 504 H CB 0.753 30.558 29.762 0.071 0.000 1.404 504 H HN 0.274 nan 8.280 nan 0.000 0.459 505 P HA 0.056 nan 4.420 nan 0.000 0.271 505 P C -0.131 177.262 177.300 0.155 0.000 1.233 505 P CA -0.068 62.852 63.100 -0.301 0.000 0.764 505 P CB 0.675 32.099 31.700 -0.460 0.000 0.825 506 I N 1.915 122.559 120.570 0.123 0.000 2.404 506 I HA 0.195 4.369 4.170 0.006 0.000 0.293 506 I C 0.865 176.907 176.117 -0.125 0.000 0.992 506 I CA -0.692 60.647 61.300 0.065 0.000 1.149 506 I CB 1.459 39.460 38.000 0.001 0.000 1.315 506 I HN 0.268 nan 8.210 nan 0.000 0.446 507 S N 5.303 120.764 115.700 -0.398 0.000 2.558 507 S HA 0.222 4.696 4.470 0.006 0.000 0.288 507 S C 0.314 174.747 174.600 -0.278 0.000 1.318 507 S CA -0.584 57.152 58.200 -0.773 0.000 1.056 507 S CB 0.417 63.277 63.200 -0.567 0.000 0.853 507 S HN 0.404 nan 8.310 nan 0.000 0.505 508 V N 3.136 122.840 119.914 -0.350 0.000 3.319 508 V HA 0.712 4.836 4.120 0.006 0.000 0.303 508 V C 0.865 176.617 176.094 -0.571 0.000 1.094 508 V CA -0.643 61.445 62.300 -0.353 0.000 1.106 508 V CB -0.420 31.233 31.823 -0.284 0.000 1.099 508 V HN 1.129 nan 8.190 nan 0.000 0.476 509 A N 3.038 125.230 122.820 -1.047 0.000 2.531 509 A HA 0.512 4.836 4.320 0.006 0.000 0.236 509 A C 0.809 178.174 177.584 -0.365 0.000 1.062 509 A CA 0.136 51.709 52.037 -0.774 0.000 0.760 509 A CB -0.405 18.150 19.000 -0.741 0.000 0.995 509 A HN 1.202 nan 8.150 nan 0.000 0.501 510 R N 0.000 120.363 120.500 -0.228 0.000 2.786 510 R HA 0.000 4.344 4.340 0.006 0.000 0.208 510 R CA 0.000 56.011 56.100 -0.147 0.000 0.921 510 R CB 0.000 30.217 30.300 -0.139 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535