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 1uyp_1_F DATA FIRST_RESID 1 DATA SEQUENCE LFKPNYHFFP ITGWMNDPNG LIFWKGKYHM FYQYNPRKPE WGNICWGHAV DATA SEQUENCE SDDLVHWRHL PVALYPDDET HGVFSGSAVE KDGKMFLVYT YYRDPTHNKG DATA SEQUENCE EKETQCVVMS ENGLDFVKYD GNPVISKPPE EGTHAFRDPK VNRSNGEWRM DATA SEQUENCE VLGSGKDEKI GRVLLYTSDD LFHWKYEGAI FEDETTKEIE CPDLVRIGEK DATA SEQUENCE DILIYSITST NSVLFSMGEL KEGKLNVEKR GLLDHGTDFY AAQTFFGTDR DATA SEQUENCE VVVIGWLQSW LRTGLYPTKR EGWNGVMSLP RELYVENNEL KVKPVDELLA DATA SEQUENCE LRKRKVFETA KSGTFLLDVK ENSYEIVCEF SGEIELRMGN ESEEVVITKS DATA SEQUENCE RDELIVDTTR SGVSGGEVRK STVEDEATNR IRAFLDSCSV EFFFNDSIAF DATA SEQUENCE SFRIHPENVY NILSVKSNQV KLEVFELENI WL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.732 176.870 -0.230 0.000 1.165 1 L CA 0.000 54.694 54.840 -0.243 0.000 0.813 1 L CB 0.000 41.817 42.059 -0.404 0.000 0.961 2 F N 1.873 121.871 119.950 0.080 0.000 2.797 2 F HA 0.280 4.806 4.527 -0.001 0.000 0.302 2 F C 0.964 176.819 175.800 0.091 0.000 1.130 2 F CA -0.277 57.786 58.000 0.105 0.000 1.387 2 F CB 0.215 39.310 39.000 0.158 0.000 1.107 2 F HN -0.134 nan 8.300 nan 0.000 0.577 3 K N 2.531 122.980 120.400 0.082 0.000 2.436 3 K HA 0.054 4.374 4.320 -0.001 0.000 0.282 3 K C -2.389 173.900 176.600 -0.518 0.000 1.044 3 K CA -1.568 54.393 56.287 -0.543 0.000 1.028 3 K CB -0.136 32.069 32.500 -0.491 0.000 0.919 3 K HN -0.138 nan 8.250 nan 0.000 0.474 4 P HA -0.048 nan 4.420 nan 0.000 0.266 4 P C 0.087 177.328 177.300 -0.099 0.000 1.195 4 P CA 0.031 62.882 63.100 -0.415 0.000 0.768 4 P CB 0.537 32.023 31.700 -0.357 0.000 0.838 5 N N 1.407 120.035 118.700 -0.119 0.000 2.290 5 N HA -0.093 4.646 4.740 -0.001 0.000 0.179 5 N C 0.841 176.447 175.510 0.160 0.000 1.016 5 N CA 1.421 54.547 53.050 0.126 0.000 0.871 5 N CB 0.044 38.626 38.487 0.158 0.000 0.987 5 N HN 0.628 nan 8.380 nan 0.000 0.431 6 Y N -1.872 118.347 120.300 -0.135 0.000 2.825 6 Y HA 0.439 4.989 4.550 -0.001 0.000 0.259 6 Y C -0.322 175.551 175.900 -0.045 0.000 1.113 6 Y CA -0.860 57.145 58.100 -0.158 0.000 1.241 6 Y CB -0.577 37.787 38.460 -0.159 0.000 1.331 6 Y HN -0.141 nan 8.280 nan 0.000 0.570 7 H N 0.830 119.909 119.070 0.015 0.000 2.525 7 H HA 0.332 4.887 4.556 -0.001 0.000 0.340 7 H C -1.135 174.448 175.328 0.425 0.000 1.168 7 H CA -2.119 54.018 56.048 0.148 0.000 1.247 7 H CB 1.522 31.268 29.762 -0.026 0.000 1.568 7 H HN 0.229 nan 8.280 nan 0.000 0.536 8 F N 3.011 123.161 119.950 0.334 0.000 2.412 8 F HA 0.383 4.909 4.527 -0.001 0.000 0.348 8 F C -0.794 175.110 175.800 0.174 0.000 1.102 8 F CA -0.589 57.535 58.000 0.207 0.000 1.196 8 F CB 0.084 38.882 39.000 -0.336 0.000 1.144 8 F HN 0.436 nan 8.300 nan 0.000 0.541 9 F N 5.111 124.428 119.950 -1.054 0.000 2.719 9 F HA 0.646 5.173 4.527 -0.001 0.000 0.309 9 F C -3.226 171.925 175.800 -1.082 0.000 1.138 9 F CA -2.861 54.617 58.000 -0.869 0.000 0.943 9 F CB 0.352 38.919 39.000 -0.721 0.000 1.304 9 F HN 0.216 nan 8.300 nan 0.000 0.445 10 P HA 0.220 nan 4.420 nan 0.000 0.275 10 P C 1.150 178.032 177.300 -0.696 0.000 1.228 10 P CA -0.221 62.496 63.100 -0.638 0.000 0.786 10 P CB 1.291 32.908 31.700 -0.138 0.000 0.927 11 I N -0.943 119.185 120.570 -0.737 0.000 2.454 11 I HA -0.040 4.129 4.170 -0.001 0.000 0.254 11 I C 0.621 176.630 176.117 -0.179 0.000 1.156 11 I CA 1.297 62.249 61.300 -0.580 0.000 1.433 11 I CB -0.318 37.339 38.000 -0.571 0.000 1.082 11 I HN 0.314 nan 8.210 nan 0.000 0.432 12 T N -0.596 113.978 114.554 0.032 0.000 2.907 12 T HA 0.541 4.890 4.350 -0.001 0.000 0.344 12 T C -0.407 174.506 174.700 0.355 0.000 1.675 12 T CA 0.256 62.480 62.100 0.207 0.000 1.076 12 T CB 0.906 69.861 68.868 0.144 0.000 1.483 12 T HN 1.068 nan 8.240 nan 0.000 0.487 13 G N 2.400 111.414 108.800 0.356 0.000 2.545 13 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.216 13 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.216 13 G C -0.995 174.197 174.900 0.487 0.000 1.314 13 G CA -0.049 45.264 45.100 0.356 0.000 0.906 13 G HN 1.044 nan 8.290 nan 0.000 0.563 14 W N 1.465 122.937 121.300 0.286 0.000 2.433 14 W HA 0.738 5.398 4.660 -0.001 0.000 0.315 14 W C -0.400 176.380 176.519 0.434 0.000 1.087 14 W CA -0.867 56.665 57.345 0.313 0.000 1.205 14 W CB 1.208 30.797 29.460 0.215 0.000 1.288 14 W HN 0.816 nan 8.180 nan 0.000 0.504 15 M N 8.272 127.650 119.600 -0.371 0.000 2.395 15 M HA 0.218 4.697 4.480 -0.001 0.000 0.307 15 M C -0.458 175.467 176.300 -0.625 0.000 1.091 15 M CA -0.326 54.860 55.300 -0.190 0.000 0.919 15 M CB 1.530 34.103 32.600 -0.046 0.000 1.662 15 M HN 0.644 nan 8.290 nan 0.000 0.440 16 N N 2.071 120.478 118.700 -0.487 0.000 2.761 16 N HA 0.289 5.028 4.740 -0.001 0.000 0.246 16 N C -1.097 173.902 175.510 -0.852 0.000 1.512 16 N CA -0.451 51.852 53.050 -1.245 0.000 0.949 16 N CB -0.325 37.465 38.487 -1.162 0.000 1.818 16 N HN 0.488 nan 8.380 nan 0.000 0.380 17 D N 2.843 122.887 120.400 -0.594 0.000 2.525 17 D HA 0.148 4.787 4.640 -0.001 0.000 0.235 17 D C -2.033 174.108 176.300 -0.267 0.000 1.137 17 D CA -0.268 53.519 54.000 -0.355 0.000 0.868 17 D CB -0.075 40.585 40.800 -0.233 0.000 1.180 17 D HN 0.299 nan 8.370 nan 0.000 0.465 18 P HA 0.094 nan 4.420 nan 0.000 0.271 18 P C -0.587 176.531 177.300 -0.303 0.000 1.216 18 P CA -0.273 62.693 63.100 -0.223 0.000 0.771 18 P CB 0.777 32.363 31.700 -0.190 0.000 0.864 19 N N 0.898 119.351 118.700 -0.411 0.000 2.321 19 N HA 0.419 5.158 4.740 -0.001 0.000 0.290 19 N C 0.650 175.945 175.510 -0.358 0.000 1.212 19 N CA -0.116 52.566 53.050 -0.613 0.000 0.767 19 N CB 1.394 38.952 38.487 -1.548 0.000 1.494 19 N HN 0.599 nan 8.380 nan 0.000 0.479 20 G N 0.401 109.077 108.800 -0.206 0.000 2.283 20 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.280 20 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.280 20 G C -0.229 174.786 174.900 0.192 0.000 1.029 20 G CA 0.097 45.233 45.100 0.059 0.000 0.840 20 G HN 0.457 nan 8.290 nan 0.000 0.505 21 L N -0.324 120.875 121.223 -0.041 0.000 2.534 21 L HA 0.534 4.873 4.340 -0.001 0.000 0.271 21 L C 0.803 177.723 176.870 0.083 0.000 1.178 21 L CA 0.236 54.890 54.840 -0.310 0.000 0.907 21 L CB 0.613 42.086 42.059 -0.976 0.000 1.164 21 L HN 0.347 nan 8.230 nan 0.000 0.482 22 I N 3.170 124.048 120.570 0.513 0.000 2.743 22 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 22 I C -1.518 175.156 176.117 0.928 0.000 1.343 22 I CA -0.636 61.132 61.300 0.779 0.000 1.038 22 I CB 2.416 40.745 38.000 0.548 0.000 1.311 22 I HN 0.345 nan 8.210 nan 0.000 0.426 23 F N 7.975 128.313 119.950 0.646 0.000 2.390 23 F HA 0.483 5.010 4.527 -0.001 0.000 0.361 23 F C -1.423 174.630 175.800 0.421 0.000 1.124 23 F CA -0.139 58.029 58.000 0.279 0.000 1.149 23 F CB 0.590 39.566 39.000 -0.040 0.000 1.160 23 F HN 0.482 nan 8.300 nan 0.000 0.501 24 W N 8.225 129.359 121.300 -0.276 0.000 3.042 24 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 24 W C -0.644 175.734 176.519 -0.235 0.000 1.086 24 W CA -1.420 55.874 57.345 -0.085 0.000 1.236 24 W CB 0.986 30.565 29.460 0.199 0.000 1.381 24 W HN 0.575 nan 8.180 nan 0.000 0.472 25 K N 4.663 124.619 120.400 -0.740 0.000 3.156 25 K HA -0.208 4.111 4.320 -0.001 0.000 0.266 25 K C 0.872 177.178 176.600 -0.490 0.000 0.966 25 K CA 1.365 57.248 56.287 -0.672 0.000 0.719 25 K CB -1.498 30.457 32.500 -0.908 0.000 1.333 25 K HN 1.360 nan 8.250 nan 0.000 0.468 26 G N -0.384 107.996 108.800 -0.700 0.000 2.179 26 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 26 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 26 G C -0.120 174.457 174.900 -0.537 0.000 0.977 26 G CA 0.929 45.711 45.100 -0.530 0.000 0.641 26 G HN 0.371 nan 8.290 nan 0.000 0.533 27 K N -0.733 119.252 120.400 -0.693 0.000 2.435 27 K HA 0.544 4.863 4.320 -0.001 0.000 0.251 27 K C -1.219 175.176 176.600 -0.342 0.000 0.954 27 K CA -1.007 55.064 56.287 -0.360 0.000 0.820 27 K CB 1.671 34.035 32.500 -0.227 0.000 1.292 27 K HN 0.073 nan 8.250 nan 0.000 0.436 28 Y N 1.789 122.132 120.300 0.072 0.000 2.425 28 Y HA 0.142 4.691 4.550 -0.001 0.000 0.347 28 Y C 0.523 176.602 175.900 0.299 0.000 0.976 28 Y CA -0.327 57.948 58.100 0.292 0.000 1.190 28 Y CB 0.447 38.993 38.460 0.144 0.000 1.136 28 Y HN 0.270 nan 8.280 nan 0.000 0.517 29 H N 4.838 124.300 119.070 0.654 0.000 2.489 29 H HA 0.374 4.930 4.556 -0.001 0.000 0.322 29 H C -0.699 174.865 175.328 0.392 0.000 1.091 29 H CA -0.380 55.947 56.048 0.464 0.000 1.291 29 H CB 1.769 31.777 29.762 0.410 0.000 1.436 29 H HN 0.669 nan 8.280 nan 0.000 0.480 30 M N 4.348 124.067 119.600 0.199 0.000 2.197 30 M HA 0.359 4.839 4.480 -0.001 0.000 0.301 30 M C -1.804 174.341 176.300 -0.259 0.000 0.987 30 M CA -0.499 54.747 55.300 -0.089 0.000 0.921 30 M CB 0.957 33.280 32.600 -0.463 0.000 1.569 30 M HN 0.233 nan 8.290 nan 0.000 0.431 31 F N 3.823 123.690 119.950 -0.137 0.000 2.457 31 F HA 0.779 5.305 4.527 -0.001 0.000 0.330 31 F C -0.642 174.954 175.800 -0.341 0.000 1.069 31 F CA -0.308 57.527 58.000 -0.274 0.000 1.009 31 F CB 1.364 40.128 39.000 -0.392 0.000 1.276 31 F HN 0.574 nan 8.300 nan 0.000 0.492 32 Y N -1.928 118.191 120.300 -0.302 0.000 2.558 32 Y HA 0.398 4.947 4.550 -0.001 0.000 0.333 32 Y C -1.233 174.496 175.900 -0.285 0.000 1.125 32 Y CA -1.699 56.194 58.100 -0.346 0.000 1.039 32 Y CB 0.600 38.938 38.460 -0.202 0.000 1.331 32 Y HN 0.373 nan 8.280 nan 0.000 0.456 33 Q N 2.539 122.253 119.800 -0.143 0.000 2.255 33 Q HA 0.072 4.411 4.340 -0.001 0.000 0.280 33 Q C -1.555 174.612 176.000 0.278 0.000 1.068 33 Q CA 0.674 56.483 55.803 0.010 0.000 0.911 33 Q CB 0.690 29.442 28.738 0.024 0.000 1.157 33 Q HN 0.747 nan 8.270 nan 0.000 0.380 34 Y N 3.053 123.410 120.300 0.096 0.000 2.433 34 Y HA 0.279 4.828 4.550 -0.001 0.000 0.337 34 Y C -1.176 174.806 175.900 0.137 0.000 1.026 34 Y CA -1.857 56.346 58.100 0.173 0.000 1.037 34 Y CB 1.439 39.909 38.460 0.017 0.000 1.245 34 Y HN 0.513 nan 8.280 nan 0.000 0.443 35 N N 7.887 126.609 118.700 0.037 0.000 2.569 35 N HA 0.412 5.151 4.740 -0.001 0.000 0.254 35 N C -2.432 172.821 175.510 -0.427 0.000 1.004 35 N CA -2.552 50.364 53.050 -0.224 0.000 0.904 35 N CB 1.973 40.421 38.487 -0.064 0.000 1.165 35 N HN 0.318 nan 8.380 nan 0.000 0.513 36 P HA -0.021 nan 4.420 nan 0.000 0.237 36 P C 0.628 177.860 177.300 -0.113 0.000 1.178 36 P CA 0.654 63.463 63.100 -0.485 0.000 0.766 36 P CB 0.527 31.990 31.700 -0.395 0.000 0.876 37 R N -0.418 120.030 120.500 -0.086 0.000 2.119 37 R HA 0.129 4.468 4.340 -0.001 0.000 0.222 37 R C 1.128 177.445 176.300 0.029 0.000 1.088 37 R CA 0.804 56.893 56.100 -0.018 0.000 0.984 37 R CB 0.011 30.294 30.300 -0.027 0.000 0.884 37 R HN 0.144 nan 8.270 nan 0.000 0.447 38 K N -0.451 119.986 120.400 0.061 0.000 2.587 38 K HA 0.175 4.495 4.320 -0.001 0.000 0.276 38 K C -2.736 173.975 176.600 0.186 0.000 0.956 38 K CA -1.691 54.652 56.287 0.094 0.000 0.857 38 K CB 2.237 34.765 32.500 0.048 0.000 1.431 38 K HN -0.267 nan 8.250 nan 0.000 0.420 39 P HA 0.111 nan 4.420 nan 0.000 0.235 39 P C -1.058 176.485 177.300 0.405 0.000 1.725 39 P CA 0.175 63.477 63.100 0.337 0.000 0.894 39 P CB 0.308 32.130 31.700 0.204 0.000 1.704 40 E N -0.661 119.688 120.200 0.250 0.000 2.393 40 E HA 0.173 4.523 4.350 -0.001 0.000 0.273 40 E C -0.993 175.363 176.600 -0.407 0.000 0.918 40 E CA -0.873 55.493 56.400 -0.057 0.000 0.773 40 E CB 1.266 30.937 29.700 -0.049 0.000 1.275 40 E HN 0.095 nan 8.360 nan 0.000 0.451 41 W N 1.293 121.842 121.300 -1.252 0.000 2.223 41 W HA 0.369 5.028 4.660 -0.001 0.000 0.334 41 W C 0.393 176.680 176.519 -0.387 0.000 1.334 41 W CA 1.544 58.260 57.345 -1.049 0.000 1.246 41 W CB 0.437 29.402 29.460 -0.826 0.000 1.184 41 W HN 0.558 nan 8.180 nan 0.000 0.563 42 G N 3.408 111.681 108.800 -0.878 0.000 2.358 42 G HA2 0.090 4.050 3.960 -0.001 0.000 0.301 42 G HA3 0.090 4.050 3.960 -0.001 0.000 0.301 42 G C -0.649 173.908 174.900 -0.572 0.000 1.539 42 G CA -0.623 44.060 45.100 -0.696 0.000 0.893 42 G HN 0.722 nan 8.290 nan 0.000 0.636 43 N N -0.625 117.842 118.700 -0.388 0.000 2.705 43 N HA -0.174 4.566 4.740 -0.001 0.000 0.255 43 N C 0.433 175.849 175.510 -0.158 0.000 1.008 43 N CA 0.608 53.550 53.050 -0.181 0.000 0.742 43 N CB -0.644 37.782 38.487 -0.101 0.000 0.906 43 N HN 0.569 nan 8.380 nan 0.000 0.541 44 I N 0.621 121.082 120.570 -0.181 0.000 2.533 44 I HA 0.060 4.230 4.170 -0.001 0.000 0.284 44 I C 1.110 177.266 176.117 0.064 0.000 1.109 44 I CA -0.149 61.099 61.300 -0.086 0.000 1.412 44 I CB -0.028 37.948 38.000 -0.040 0.000 1.396 44 I HN 0.300 nan 8.210 nan 0.000 0.543 45 C N 5.885 125.208 119.300 0.039 0.000 2.505 45 C HA 0.481 4.940 4.460 -0.001 0.000 0.358 45 C C -0.304 174.798 174.990 0.187 0.000 1.226 45 C CA -0.777 58.252 59.018 0.017 0.000 1.900 45 C CB 1.518 29.135 27.740 -0.204 0.000 2.306 45 C HN 0.681 nan 8.230 nan 0.000 0.512 46 W N 1.661 122.813 121.300 -0.248 0.000 2.308 46 W HA 0.516 5.175 4.660 -0.001 0.000 0.311 46 W C 0.676 177.001 176.519 -0.324 0.000 1.088 46 W CA -0.279 56.905 57.345 -0.269 0.000 1.309 46 W CB 0.184 29.445 29.460 -0.331 0.000 1.229 46 W HN 0.938 nan 8.180 nan 0.000 0.427 47 G N 1.527 110.046 108.800 -0.470 0.000 2.634 47 G HA2 0.295 4.254 3.960 -0.001 0.000 0.255 47 G HA3 0.295 4.254 3.960 -0.001 0.000 0.255 47 G C -1.344 173.187 174.900 -0.615 0.000 1.205 47 G CA -0.330 44.252 45.100 -0.862 0.000 0.884 47 G HN 0.617 nan 8.290 nan 0.000 0.549 48 H N -1.050 117.824 119.070 -0.328 0.000 2.947 48 H HA 0.551 5.106 4.556 -0.001 0.000 0.354 48 H C -0.686 174.645 175.328 0.005 0.000 1.085 48 H CA -0.570 55.336 56.048 -0.237 0.000 1.253 48 H CB 1.687 31.366 29.762 -0.137 0.000 1.757 48 H HN 0.806 nan 8.280 nan 0.000 0.523 49 A N 3.850 126.694 122.820 0.040 0.000 2.527 49 A HA 0.720 5.040 4.320 -0.001 0.000 0.293 49 A C -1.568 176.045 177.584 0.048 0.000 1.117 49 A CA -0.560 51.461 52.037 -0.026 0.000 0.723 49 A CB 2.088 20.928 19.000 -0.268 0.000 1.313 49 A HN 0.436 nan 8.150 nan 0.000 0.411 50 V N 0.455 120.481 119.914 0.186 0.000 3.012 50 V HA 0.847 4.967 4.120 -0.001 0.000 0.307 50 V C -0.776 175.412 176.094 0.157 0.000 1.166 50 V CA 0.409 62.803 62.300 0.157 0.000 0.974 50 V CB 2.438 34.187 31.823 -0.123 0.000 1.040 50 V HN 1.951 nan 8.190 nan 0.000 0.428 51 S N 2.548 118.212 115.700 -0.060 0.000 2.556 51 S HA 0.553 5.022 4.470 -0.001 0.000 0.271 51 S C -0.378 174.156 174.600 -0.110 0.000 1.135 51 S CA -0.642 57.368 58.200 -0.318 0.000 0.858 51 S CB 1.955 64.485 63.200 -1.116 0.000 1.114 51 S HN 0.650 nan 8.310 nan 0.000 0.468 52 D N 0.875 121.224 120.400 -0.084 0.000 2.323 52 D HA 0.079 4.718 4.640 -0.001 0.000 0.209 52 D C 0.424 176.811 176.300 0.145 0.000 0.973 52 D CA 1.134 55.160 54.000 0.042 0.000 0.874 52 D CB 0.010 40.805 40.800 -0.008 0.000 0.930 52 D HN 0.816 nan 8.370 nan 0.000 0.521 53 D N -0.948 119.406 120.400 -0.077 0.000 2.615 53 D HA 0.022 4.661 4.640 -0.001 0.000 0.274 53 D C 1.050 177.028 176.300 -0.536 0.000 1.512 53 D CA -0.328 53.547 54.000 -0.207 0.000 0.803 53 D CB -0.508 40.219 40.800 -0.123 0.000 1.182 53 D HN 0.019 nan 8.370 nan 0.000 0.473 54 L N -0.640 120.095 121.223 -0.813 0.000 4.884 54 L HA -0.288 4.051 4.340 -0.001 0.000 0.430 54 L C 0.538 176.979 176.870 -0.714 0.000 1.087 54 L CA 0.782 55.115 54.840 -0.844 0.000 1.033 54 L CB -1.537 40.057 42.059 -0.775 0.000 2.030 54 L HN 0.188 nan 8.230 nan 0.000 0.762 55 V N -2.917 116.493 119.914 -0.839 0.000 3.177 55 V HA 0.123 4.242 4.120 -0.001 0.000 0.219 55 V C 0.997 176.567 176.094 -0.873 0.000 1.344 55 V CA 0.326 62.215 62.300 -0.686 0.000 1.324 55 V CB 0.241 31.729 31.823 -0.557 0.000 1.165 55 V HN 0.291 nan 8.190 nan 0.000 0.510 56 H N 0.172 118.881 119.070 -0.603 0.000 2.820 56 H HA 0.155 4.711 4.556 -0.001 0.000 0.248 56 H C -0.787 174.270 175.328 -0.451 0.000 1.714 56 H CA -0.743 55.033 56.048 -0.453 0.000 1.334 56 H CB -0.461 29.118 29.762 -0.305 0.000 1.693 56 H HN 0.398 nan 8.280 nan 0.000 0.548 57 W N 2.091 123.274 121.300 -0.195 0.000 2.190 57 W HA 0.251 4.911 4.660 -0.001 0.000 0.330 57 W C 0.616 177.064 176.519 -0.119 0.000 1.299 57 W CA -0.448 56.821 57.345 -0.127 0.000 1.215 57 W CB 0.730 30.183 29.460 -0.012 0.000 1.147 57 W HN 0.216 nan 8.180 nan 0.000 0.563 58 R N 1.402 122.025 120.500 0.204 0.000 2.534 58 R HA 0.290 4.629 4.340 -0.001 0.000 0.301 58 R C -0.925 175.462 176.300 0.145 0.000 0.961 58 R CA -1.168 55.019 56.100 0.145 0.000 0.871 58 R CB 1.184 31.542 30.300 0.097 0.000 1.170 58 R HN 0.502 nan 8.270 nan 0.000 0.446 59 H N 1.746 121.009 119.070 0.321 0.000 2.848 59 H HA 0.107 4.662 4.556 -0.001 0.000 0.341 59 H C -0.228 175.173 175.328 0.123 0.000 1.060 59 H CA 0.201 56.392 56.048 0.238 0.000 1.444 59 H CB 0.562 30.425 29.762 0.168 0.000 1.446 59 H HN -0.034 nan 8.280 nan 0.000 0.583 60 L N 4.104 125.446 121.223 0.199 0.000 2.279 60 L HA 0.417 4.757 4.340 -0.001 0.000 0.262 60 L C -1.997 174.972 176.870 0.164 0.000 1.019 60 L CA -2.851 52.040 54.840 0.085 0.000 0.823 60 L CB 0.949 42.891 42.059 -0.195 0.000 1.358 60 L HN 0.560 nan 8.230 nan 0.000 0.432 61 P HA 0.060 nan 4.420 nan 0.000 0.266 61 P C -0.532 176.909 177.300 0.236 0.000 1.193 61 P CA -0.297 62.928 63.100 0.209 0.000 0.770 61 P CB 0.269 32.096 31.700 0.213 0.000 0.836 62 V N 2.163 122.195 119.914 0.197 0.000 2.720 62 V HA -0.009 4.111 4.120 -0.001 0.000 0.307 62 V C 1.487 177.634 176.094 0.088 0.000 1.071 62 V CA 1.380 63.725 62.300 0.075 0.000 1.199 62 V CB 0.195 31.956 31.823 -0.103 0.000 0.900 62 V HN 0.789 nan 8.190 nan 0.000 0.494 63 A N 5.778 128.624 122.820 0.044 0.000 1.901 63 A HA 0.399 4.719 4.320 -0.001 0.000 0.210 63 A C 0.616 178.116 177.584 -0.140 0.000 1.208 63 A CA 0.564 52.627 52.037 0.043 0.000 0.644 63 A CB 0.127 19.093 19.000 -0.056 0.000 0.863 63 A HN 0.618 nan 8.150 nan 0.000 0.454 64 L N -0.357 120.684 121.223 -0.303 0.000 2.385 64 L HA 0.558 4.898 4.340 -0.001 0.000 0.273 64 L C -1.615 175.061 176.870 -0.324 0.000 0.990 64 L CA -0.731 53.881 54.840 -0.381 0.000 0.821 64 L CB 1.746 43.323 42.059 -0.803 0.000 1.279 64 L HN 0.298 nan 8.230 nan 0.000 0.412 65 Y N 2.086 122.317 120.300 -0.115 0.000 2.485 65 Y HA 0.517 5.066 4.550 -0.001 0.000 0.345 65 Y C -2.028 173.865 175.900 -0.011 0.000 0.998 65 Y CA -2.193 55.886 58.100 -0.035 0.000 1.059 65 Y CB 1.671 40.121 38.460 -0.016 0.000 1.234 65 Y HN 0.384 nan 8.280 nan 0.000 0.461 66 P HA 0.076 nan 4.420 nan 0.000 0.274 66 P C -0.360 177.054 177.300 0.190 0.000 1.231 66 P CA -0.103 63.176 63.100 0.299 0.000 0.790 66 P CB 1.362 33.218 31.700 0.260 0.000 0.951 67 D N 0.142 120.642 120.400 0.167 0.000 2.269 67 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 67 D C 0.428 176.715 176.300 -0.021 0.000 0.963 67 D CA 1.438 55.449 54.000 0.019 0.000 0.864 67 D CB 0.079 40.851 40.800 -0.047 0.000 0.936 67 D HN 0.608 nan 8.370 nan 0.000 0.505 68 D N -2.036 118.360 120.400 -0.007 0.000 2.759 68 D HA 0.170 4.809 4.640 -0.001 0.000 0.321 68 D C 0.060 176.395 176.300 0.059 0.000 1.267 68 D CA -0.602 53.396 54.000 -0.004 0.000 0.933 68 D CB 0.412 41.179 40.800 -0.055 0.000 1.431 68 D HN -0.382 nan 8.370 nan 0.000 0.504 69 E N -1.067 119.163 120.200 0.050 0.000 2.482 69 E HA 0.068 4.418 4.350 -0.001 0.000 0.196 69 E C 0.969 177.613 176.600 0.073 0.000 1.047 69 E CA 1.188 57.618 56.400 0.050 0.000 0.869 69 E CB -0.261 29.454 29.700 0.026 0.000 0.836 69 E HN 0.577 nan 8.360 nan 0.000 0.520 70 T N -2.671 111.964 114.554 0.134 0.000 3.174 70 T HA 0.220 4.569 4.350 -0.001 0.000 0.269 70 T C -0.078 174.672 174.700 0.084 0.000 1.017 70 T CA -0.506 61.663 62.100 0.116 0.000 0.899 70 T CB -0.101 68.827 68.868 0.100 0.000 1.077 70 T HN -0.052 nan 8.240 nan 0.000 0.552 71 H N 0.004 119.026 119.070 -0.079 0.000 2.771 71 H HA 0.817 5.373 4.556 -0.001 0.000 0.367 71 H C 0.227 175.503 175.328 -0.087 0.000 1.172 71 H CA -0.426 55.501 56.048 -0.201 0.000 1.186 71 H CB 1.811 31.381 29.762 -0.320 0.000 1.790 71 H HN 0.401 nan 8.280 nan 0.000 0.556 72 G N -0.286 108.465 108.800 -0.081 0.000 2.682 72 G HA2 0.465 4.425 3.960 -0.001 0.000 0.300 72 G HA3 0.465 4.425 3.960 -0.001 0.000 0.300 72 G C -1.403 173.559 174.900 0.102 0.000 1.391 72 G CA -0.690 44.446 45.100 0.059 0.000 0.990 72 G HN 0.487 nan 8.290 nan 0.000 0.501 73 V N 3.193 123.298 119.914 0.318 0.000 2.299 73 V HA 0.319 4.439 4.120 -0.001 0.000 0.255 73 V C -0.097 176.393 176.094 0.659 0.000 1.100 73 V CA -0.647 61.866 62.300 0.356 0.000 0.938 73 V CB -0.701 31.106 31.823 -0.027 0.000 1.139 73 V HN 0.470 nan 8.190 nan 0.000 0.490 74 F N 1.344 121.521 119.950 0.378 0.000 2.234 74 F HA 0.419 4.946 4.527 -0.001 0.000 0.292 74 F C 1.416 177.492 175.800 0.459 0.000 1.187 74 F CA -1.027 57.178 58.000 0.341 0.000 1.128 74 F CB 0.361 39.493 39.000 0.222 0.000 1.507 74 F HN 0.317 nan 8.300 nan 0.000 0.512 75 S N -0.878 115.086 115.700 0.439 0.000 2.600 75 S HA 0.610 5.079 4.470 -0.001 0.000 0.265 75 S C 0.343 175.164 174.600 0.367 0.000 1.325 75 S CA 0.203 58.558 58.200 0.258 0.000 1.002 75 S CB 0.989 64.214 63.200 0.042 0.000 0.921 75 S HN 0.955 nan 8.310 nan 0.000 0.554 76 G N 0.202 109.186 108.800 0.307 0.000 2.340 76 G HA2 0.523 4.483 3.960 -0.001 0.000 0.299 76 G HA3 0.523 4.483 3.960 -0.001 0.000 0.299 76 G C -1.162 173.878 174.900 0.233 0.000 1.291 76 G CA -0.157 45.139 45.100 0.327 0.000 0.841 76 G HN 1.002 nan 8.290 nan 0.000 0.500 77 S N -1.462 114.359 115.700 0.201 0.000 2.704 77 S HA 0.950 5.419 4.470 -0.001 0.000 0.296 77 S C -0.327 174.310 174.600 0.061 0.000 1.138 77 S CA 0.064 58.324 58.200 0.100 0.000 0.875 77 S CB 1.807 65.047 63.200 0.067 0.000 1.151 77 S HN 2.355 nan 8.310 nan 0.000 0.500 78 A N 0.190 123.019 122.820 0.014 0.000 2.435 78 A HA 0.878 5.197 4.320 -0.001 0.000 0.304 78 A C -1.077 176.335 177.584 -0.286 0.000 1.064 78 A CA -0.790 51.197 52.037 -0.084 0.000 0.727 78 A CB 1.614 20.620 19.000 0.009 0.000 1.284 78 A HN 1.032 nan 8.150 nan 0.000 0.415 79 V N 0.634 120.259 119.914 -0.481 0.000 3.159 79 V HA 0.511 4.630 4.120 -0.001 0.000 0.308 79 V C -0.642 175.152 176.094 -0.500 0.000 1.190 79 V CA -0.588 61.068 62.300 -1.073 0.000 1.037 79 V CB 2.236 33.571 31.823 -0.813 0.000 1.060 79 V HN 1.006 nan 8.190 nan 0.000 0.437 80 E N 2.884 122.889 120.200 -0.325 0.000 2.158 80 E HA 0.551 4.900 4.350 -0.001 0.000 0.271 80 E C -1.077 175.734 176.600 0.351 0.000 0.911 80 E CA -0.614 55.952 56.400 0.276 0.000 0.767 80 E CB 1.386 31.443 29.700 0.596 0.000 1.120 80 E HN 0.571 nan 8.360 nan 0.000 0.405 81 K N 4.461 125.067 120.400 0.343 0.000 2.565 81 K HA 0.160 4.480 4.320 -0.001 0.000 0.249 81 K C -1.191 175.610 176.600 0.336 0.000 0.958 81 K CA -0.473 55.971 56.287 0.261 0.000 0.806 81 K CB 0.944 33.307 32.500 -0.229 0.000 1.194 81 K HN 0.571 nan 8.250 nan 0.000 0.434 82 D N 3.413 123.974 120.400 0.268 0.000 2.708 82 D HA -0.202 4.437 4.640 -0.001 0.000 0.236 82 D C 0.729 177.180 176.300 0.251 0.000 1.146 82 D CA 1.872 56.010 54.000 0.231 0.000 0.662 82 D CB -1.211 39.715 40.800 0.211 0.000 1.059 82 D HN 1.114 nan 8.370 nan 0.000 0.428 83 G N -0.921 108.048 108.800 0.281 0.000 2.245 83 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.264 83 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.264 83 G C 0.400 175.584 174.900 0.473 0.000 0.985 83 G CA 0.964 46.232 45.100 0.281 0.000 0.625 83 G HN 0.533 nan 8.290 nan 0.000 0.536 84 K N 0.002 120.683 120.400 0.468 0.000 2.087 84 K HA 0.660 4.980 4.320 -0.001 0.000 0.255 84 K C 0.271 177.044 176.600 0.290 0.000 0.988 84 K CA -0.718 55.798 56.287 0.383 0.000 0.915 84 K CB 1.394 33.976 32.500 0.137 0.000 1.043 84 K HN 0.210 nan 8.250 nan 0.000 0.457 85 M N 2.928 122.381 119.600 -0.245 0.000 2.108 85 M HA 0.304 4.783 4.480 -0.001 0.000 0.354 85 M C -1.617 174.476 176.300 -0.345 0.000 1.229 85 M CA -0.415 54.584 55.300 -0.502 0.000 1.081 85 M CB 0.311 32.215 32.600 -1.160 0.000 1.606 85 M HN 0.405 nan 8.290 nan 0.000 0.467 86 F N 5.378 125.170 119.950 -0.263 0.000 2.458 86 F HA 0.514 5.040 4.527 -0.001 0.000 0.336 86 F C -0.563 175.079 175.800 -0.265 0.000 1.114 86 F CA -0.592 57.272 58.000 -0.227 0.000 0.987 86 F CB 1.382 40.212 39.000 -0.283 0.000 1.130 86 F HN 0.419 nan 8.300 nan 0.000 0.458 87 L N 4.290 125.438 121.223 -0.125 0.000 2.307 87 L HA 0.704 5.043 4.340 -0.001 0.000 0.284 87 L C -0.869 175.953 176.870 -0.081 0.000 1.023 87 L CA -1.016 53.684 54.840 -0.234 0.000 0.810 87 L CB 1.548 43.214 42.059 -0.655 0.000 1.231 87 L HN 0.246 nan 8.230 nan 0.000 0.423 88 V N 3.683 123.562 119.914 -0.058 0.000 2.444 88 V HA 0.522 4.641 4.120 -0.001 0.000 0.294 88 V C -0.879 175.198 176.094 -0.028 0.000 1.022 88 V CA -0.645 61.585 62.300 -0.117 0.000 0.850 88 V CB 1.175 32.894 31.823 -0.173 0.000 0.992 88 V HN 0.675 nan 8.190 nan 0.000 0.426 89 Y N 1.000 121.190 120.300 -0.183 0.000 2.597 89 Y HA 0.751 5.301 4.550 -0.001 0.000 0.340 89 Y C -0.290 175.579 175.900 -0.052 0.000 1.097 89 Y CA -1.209 56.844 58.100 -0.078 0.000 1.037 89 Y CB 1.317 39.627 38.460 -0.250 0.000 1.305 89 Y HN 0.333 nan 8.280 nan 0.000 0.463 90 T N 2.731 117.394 114.554 0.182 0.000 2.780 90 T HA 0.182 4.531 4.350 -0.001 0.000 0.294 90 T C -1.493 173.393 174.700 0.310 0.000 0.949 90 T CA 0.033 62.208 62.100 0.125 0.000 1.074 90 T CB -0.112 68.851 68.868 0.158 0.000 0.910 90 T HN 0.538 nan 8.240 nan 0.000 0.501 91 Y N 3.915 124.228 120.300 0.023 0.000 2.328 91 Y HA 0.465 5.015 4.550 -0.001 0.000 0.337 91 Y C -0.854 175.005 175.900 -0.068 0.000 1.008 91 Y CA -1.982 56.147 58.100 0.049 0.000 1.129 91 Y CB 0.625 39.128 38.460 0.072 0.000 1.185 91 Y HN 0.660 nan 8.280 nan 0.000 0.476 92 Y N 6.728 126.578 120.300 -0.751 0.000 2.352 92 Y HA 0.569 5.118 4.550 -0.001 0.000 0.339 92 Y C -0.795 174.552 175.900 -0.920 0.000 0.992 92 Y CA -0.953 56.637 58.100 -0.849 0.000 1.100 92 Y CB 0.793 38.337 38.460 -1.526 0.000 1.192 92 Y HN 0.662 nan 8.280 nan 0.000 0.458 93 R N 4.747 124.467 120.500 -1.301 0.000 2.445 93 R HA 0.271 4.610 4.340 -0.001 0.000 0.308 93 R C -1.087 174.445 176.300 -1.280 0.000 0.961 93 R CA -0.729 54.567 56.100 -1.341 0.000 0.862 93 R CB 0.811 30.554 30.300 -0.928 0.000 1.144 93 R HN 0.775 nan 8.270 nan 0.000 0.447 94 D N 4.523 124.438 120.400 -0.808 0.000 2.378 94 D HA 0.087 4.727 4.640 -0.001 0.000 0.238 94 D C -2.245 173.901 176.300 -0.256 0.000 1.180 94 D CA -1.142 52.642 54.000 -0.360 0.000 0.895 94 D CB 0.658 41.405 40.800 -0.089 0.000 1.192 94 D HN 0.323 nan 8.370 nan 0.000 0.438 95 P HA 0.073 nan 4.420 nan 0.000 0.265 95 P C -0.701 176.584 177.300 -0.025 0.000 1.222 95 P CA 0.023 63.097 63.100 -0.042 0.000 0.767 95 P CB 0.168 31.880 31.700 0.019 0.000 0.801 96 T N 2.434 116.976 114.554 -0.021 0.000 2.806 96 T HA 0.119 4.469 4.350 -0.001 0.000 0.290 96 T C 1.132 175.882 174.700 0.084 0.000 0.966 96 T CA -0.284 61.825 62.100 0.016 0.000 1.060 96 T CB 0.154 69.025 68.868 0.004 0.000 0.927 96 T HN 0.472 nan 8.240 nan 0.000 0.485 97 H N 2.129 121.189 119.070 -0.016 0.000 2.545 97 H HA -0.149 4.407 4.556 -0.001 0.000 0.294 97 H C 1.580 176.898 175.328 -0.016 0.000 1.077 97 H CA 0.509 56.549 56.048 -0.014 0.000 1.197 97 H CB 0.298 30.054 29.762 -0.009 0.000 1.347 97 H HN 0.515 nan 8.280 nan 0.000 0.594 98 N N -0.405 118.337 118.700 0.070 0.000 2.503 98 N HA 0.005 4.745 4.740 -0.001 0.000 0.210 98 N C -0.397 175.112 175.510 -0.002 0.000 1.077 98 N CA 0.252 53.307 53.050 0.008 0.000 0.855 98 N CB 0.823 39.313 38.487 0.005 0.000 1.323 98 N HN 0.116 nan 8.380 nan 0.000 0.452 99 K N 0.217 120.618 120.400 0.000 0.000 2.259 99 K HA 0.489 4.809 4.320 -0.001 0.000 0.249 99 K C 0.218 176.807 176.600 -0.018 0.000 0.942 99 K CA -0.659 55.618 56.287 -0.016 0.000 0.816 99 K CB 1.861 34.343 32.500 -0.030 0.000 1.155 99 K HN -0.048 nan 8.250 nan 0.000 0.428 100 G N 0.477 109.266 108.800 -0.019 0.000 2.570 100 G HA2 0.116 4.075 3.960 -0.001 0.000 0.276 100 G HA3 0.116 4.075 3.960 -0.001 0.000 0.276 100 G C -0.600 174.267 174.900 -0.055 0.000 1.346 100 G CA -0.530 44.561 45.100 -0.014 0.000 1.034 100 G HN 0.755 nan 8.290 nan 0.000 0.512 101 E N -1.015 119.162 120.200 -0.039 0.000 2.392 101 E HA 0.371 4.721 4.350 -0.001 0.000 0.259 101 E C -0.448 176.053 176.600 -0.165 0.000 1.108 101 E CA -0.360 55.939 56.400 -0.168 0.000 0.916 101 E CB 1.026 30.696 29.700 -0.051 0.000 0.989 101 E HN 0.319 nan 8.360 nan 0.000 0.432 102 K N 1.364 121.561 120.400 -0.337 0.000 2.427 102 K HA 0.215 4.534 4.320 -0.001 0.000 0.252 102 K C -1.399 175.062 176.600 -0.231 0.000 0.931 102 K CA -0.539 55.618 56.287 -0.217 0.000 0.793 102 K CB 1.787 34.175 32.500 -0.187 0.000 1.211 102 K HN 0.626 nan 8.250 nan 0.000 0.426 103 E N 2.413 122.577 120.200 -0.059 0.000 2.191 103 E HA 0.229 4.578 4.350 -0.001 0.000 0.263 103 E C -0.955 175.706 176.600 0.100 0.000 0.881 103 E CA -0.750 55.665 56.400 0.024 0.000 0.757 103 E CB 2.087 31.853 29.700 0.110 0.000 1.147 103 E HN 0.686 nan 8.360 nan 0.000 0.414 104 T N 0.046 114.627 114.554 0.045 0.000 2.930 104 T HA 0.420 4.769 4.350 -0.001 0.000 0.290 104 T C -0.368 174.279 174.700 -0.088 0.000 1.052 104 T CA -1.182 60.937 62.100 0.031 0.000 1.017 104 T CB 1.707 70.597 68.868 0.037 0.000 1.137 104 T HN 0.117 nan 8.240 nan 0.000 0.511 105 Q N 0.375 120.062 119.800 -0.188 0.000 2.307 105 Q HA 0.600 4.939 4.340 -0.001 0.000 0.262 105 Q C -0.783 175.006 176.000 -0.351 0.000 0.961 105 Q CA -0.474 55.126 55.803 -0.338 0.000 0.882 105 Q CB 1.375 29.829 28.738 -0.475 0.000 1.264 105 Q HN 0.821 nan 8.270 nan 0.000 0.446 106 C N 1.042 119.998 119.300 -0.574 0.000 2.971 106 C HA 0.851 5.310 4.460 -0.001 0.000 0.310 106 C C -0.092 174.469 174.990 -0.715 0.000 1.285 106 C CA -0.630 58.012 59.018 -0.627 0.000 1.593 106 C CB 2.351 29.602 27.740 -0.815 0.000 2.076 106 C HN 0.625 nan 8.230 nan 0.000 0.472 107 V N 1.285 121.018 119.914 -0.301 0.000 2.823 107 V HA 0.803 4.922 4.120 -0.001 0.000 0.312 107 V C -0.640 175.516 176.094 0.103 0.000 1.072 107 V CA -0.433 61.837 62.300 -0.050 0.000 0.937 107 V CB 1.906 33.805 31.823 0.126 0.000 1.013 107 V HN 0.690 nan 8.190 nan 0.000 0.430 108 V N 5.087 125.071 119.914 0.117 0.000 3.007 108 V HA 0.707 4.826 4.120 -0.001 0.000 0.311 108 V C -0.588 175.464 176.094 -0.071 0.000 1.120 108 V CA -0.537 61.796 62.300 0.054 0.000 0.980 108 V CB 2.182 34.010 31.823 0.008 0.000 1.033 108 V HN 0.965 nan 8.190 nan 0.000 0.429 109 M N 2.409 121.900 119.600 -0.181 0.000 2.550 109 M HA 0.861 5.340 4.480 -0.001 0.000 0.292 109 M C -1.177 174.883 176.300 -0.401 0.000 1.221 109 M CA -0.402 54.576 55.300 -0.537 0.000 0.873 109 M CB 2.283 34.320 32.600 -0.940 0.000 1.727 109 M HN 0.519 nan 8.290 nan 0.000 0.459 110 S N -0.022 115.362 115.700 -0.527 0.000 2.548 110 S HA 0.385 4.854 4.470 -0.001 0.000 0.276 110 S C -0.212 174.169 174.600 -0.364 0.000 1.129 110 S CA -0.498 57.355 58.200 -0.577 0.000 0.931 110 S CB 2.093 64.619 63.200 -1.123 0.000 1.068 110 S HN 0.944 nan 8.310 nan 0.000 0.480 111 E N 1.930 122.012 120.200 -0.197 0.000 2.318 111 E HA -0.018 4.332 4.350 -0.001 0.000 0.193 111 E C 0.737 177.451 176.600 0.191 0.000 0.998 111 E CA 0.478 56.894 56.400 0.027 0.000 0.859 111 E CB 0.112 29.822 29.700 0.016 0.000 0.812 111 E HN 0.724 nan 8.360 nan 0.000 0.492 112 N N -0.938 117.793 118.700 0.051 0.000 2.181 112 N HA 0.062 4.802 4.740 -0.001 0.000 0.207 112 N C 1.171 176.802 175.510 0.203 0.000 1.182 112 N CA 0.712 53.868 53.050 0.177 0.000 0.893 112 N CB 0.834 39.356 38.487 0.058 0.000 1.032 112 N HN 0.098 nan 8.380 nan 0.000 0.513 113 G N 0.092 108.794 108.800 -0.163 0.000 2.162 113 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 113 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 113 G C 0.276 175.232 174.900 0.093 0.000 0.976 113 G CA 0.704 45.696 45.100 -0.180 0.000 0.655 113 G HN 0.307 nan 8.290 nan 0.000 0.533 114 L N -0.467 120.708 121.223 -0.079 0.000 2.694 114 L HA 0.470 4.809 4.340 -0.001 0.000 0.228 114 L C 0.568 177.432 176.870 -0.010 0.000 1.048 114 L CA 0.688 55.594 54.840 0.110 0.000 0.887 114 L CB 0.237 42.358 42.059 0.103 0.000 1.265 114 L HN 0.187 nan 8.230 nan 0.000 0.492 115 D N -1.344 118.866 120.400 -0.317 0.000 2.575 115 D HA 0.461 5.100 4.640 -0.001 0.000 0.236 115 D C -1.357 174.580 176.300 -0.604 0.000 1.075 115 D CA -0.192 53.665 54.000 -0.238 0.000 0.860 115 D CB 2.570 43.344 40.800 -0.043 0.000 1.475 115 D HN -0.268 nan 8.370 nan 0.000 0.474 116 F N 0.676 120.583 119.950 -0.072 0.000 2.529 116 F HA 0.350 4.877 4.527 -0.001 0.000 0.320 116 F C 0.198 175.923 175.800 -0.126 0.000 1.118 116 F CA -1.020 56.894 58.000 -0.144 0.000 0.915 116 F CB 1.950 40.827 39.000 -0.205 0.000 1.161 116 F HN -0.034 nan 8.300 nan 0.000 0.445 117 V N 0.176 120.080 119.914 -0.015 0.000 2.555 117 V HA 0.607 4.726 4.120 -0.001 0.000 0.302 117 V C -0.503 175.580 176.094 -0.018 0.000 1.038 117 V CA -1.313 60.968 62.300 -0.031 0.000 0.887 117 V CB 1.577 33.364 31.823 -0.060 0.000 0.991 117 V HN 0.686 nan 8.190 nan 0.000 0.434 118 K N 3.218 123.605 120.400 -0.022 0.000 2.401 118 K HA 0.231 4.550 4.320 -0.001 0.000 0.278 118 K C -0.523 176.090 176.600 0.021 0.000 1.018 118 K CA -0.247 56.035 56.287 -0.008 0.000 0.981 118 K CB 0.403 32.867 32.500 -0.061 0.000 0.933 118 K HN 0.802 nan 8.250 nan 0.000 0.477 119 Y N 3.205 123.460 120.300 -0.075 0.000 2.632 119 Y HA -0.116 4.433 4.550 -0.001 0.000 0.329 119 Y C 0.663 176.468 175.900 -0.158 0.000 1.174 119 Y CA 0.061 58.082 58.100 -0.133 0.000 1.469 119 Y CB 0.246 38.641 38.460 -0.109 0.000 1.242 119 Y HN 0.675 nan 8.280 nan 0.000 0.540 120 D N 3.617 123.676 120.400 -0.567 0.000 2.263 120 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 120 D C 1.853 177.748 176.300 -0.676 0.000 0.971 120 D CA 1.560 55.253 54.000 -0.512 0.000 0.867 120 D CB -0.169 40.399 40.800 -0.385 0.000 0.929 120 D HN 0.866 nan 8.370 nan 0.000 0.492 121 G N 0.038 108.027 108.800 -1.352 0.000 3.088 121 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.212 121 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.212 121 G C 0.685 175.352 174.900 -0.389 0.000 1.173 121 G CA -0.343 44.193 45.100 -0.939 0.000 0.779 121 G HN 0.076 nan 8.290 nan 0.000 0.540 122 N N 1.967 120.509 118.700 -0.263 0.000 2.395 122 N HA 0.167 4.907 4.740 -0.001 0.000 0.246 122 N C -2.027 173.435 175.510 -0.079 0.000 1.246 122 N CA -0.579 52.433 53.050 -0.064 0.000 0.879 122 N CB 0.976 39.408 38.487 -0.092 0.000 1.098 122 N HN 0.141 nan 8.380 nan 0.000 0.444 123 P HA 0.138 nan 4.420 nan 0.000 0.277 123 P C 0.711 178.025 177.300 0.025 0.000 1.240 123 P CA -0.429 62.653 63.100 -0.030 0.000 0.798 123 P CB 1.131 32.813 31.700 -0.030 0.000 0.979 124 V N 1.520 121.456 119.914 0.036 0.000 2.591 124 V HA -0.012 4.107 4.120 -0.001 0.000 0.249 124 V C 1.105 177.242 176.094 0.073 0.000 1.053 124 V CA 1.264 63.637 62.300 0.121 0.000 1.068 124 V CB -0.277 31.627 31.823 0.134 0.000 0.689 124 V HN 0.431 nan 8.190 nan 0.000 0.462 125 I N -0.400 120.135 120.570 -0.058 0.000 2.468 125 I HA 0.208 4.378 4.170 -0.001 0.000 0.284 125 I C 0.946 177.071 176.117 0.013 0.000 1.038 125 I CA 0.041 61.310 61.300 -0.051 0.000 1.083 125 I CB 1.981 39.826 38.000 -0.259 0.000 1.223 125 I HN 0.064 nan 8.210 nan 0.000 0.443 126 S N 5.220 120.949 115.700 0.048 0.000 2.470 126 S HA 0.150 4.619 4.470 -0.001 0.000 0.222 126 S C 0.503 175.131 174.600 0.047 0.000 1.024 126 S CA 0.249 58.473 58.200 0.041 0.000 0.931 126 S CB 0.154 63.369 63.200 0.025 0.000 0.791 126 S HN 0.722 nan 8.310 nan 0.000 0.513 127 K N 0.023 120.444 120.400 0.036 0.000 2.555 127 K HA 0.689 5.008 4.320 -0.001 0.000 0.279 127 K C -3.564 172.870 176.600 -0.277 0.000 0.986 127 K CA -2.218 54.017 56.287 -0.087 0.000 0.880 127 K CB 0.716 33.161 32.500 -0.092 0.000 1.474 127 K HN -0.123 nan 8.250 nan 0.000 0.433 128 P HA 0.171 nan 4.420 nan 0.000 0.274 128 P C -2.030 174.997 177.300 -0.456 0.000 1.246 128 P CA -1.326 61.183 63.100 -0.985 0.000 0.795 128 P CB 0.079 31.142 31.700 -1.061 0.000 1.006 129 P HA 0.040 nan 4.420 nan 0.000 0.227 129 P C -0.160 176.959 177.300 -0.302 0.000 1.161 129 P CA 1.177 63.973 63.100 -0.508 0.000 0.788 129 P CB 0.709 31.610 31.700 -1.332 0.000 0.822 130 E N -0.656 119.398 120.200 -0.243 0.000 2.367 130 E HA 0.313 4.662 4.350 -0.001 0.000 0.273 130 E C -0.917 175.614 176.600 -0.116 0.000 0.903 130 E CA -0.922 55.401 56.400 -0.128 0.000 0.764 130 E CB 1.617 31.276 29.700 -0.069 0.000 1.252 130 E HN -0.200 nan 8.360 nan 0.000 0.446 131 E N -0.067 120.089 120.200 -0.073 0.000 2.404 131 E HA 0.270 4.620 4.350 -0.001 0.000 0.261 131 E C 0.646 177.220 176.600 -0.042 0.000 1.074 131 E CA 1.343 57.707 56.400 -0.059 0.000 0.917 131 E CB 0.631 30.308 29.700 -0.038 0.000 0.965 131 E HN 0.667 nan 8.360 nan 0.000 0.433 132 G N 2.725 111.507 108.800 -0.030 0.000 2.143 132 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 132 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 132 G C 0.122 175.028 174.900 0.010 0.000 0.991 132 G CA 0.468 45.565 45.100 -0.005 0.000 0.689 132 G HN 0.607 nan 8.290 nan 0.000 0.522 133 T N 0.195 114.737 114.554 -0.021 0.000 2.743 133 T HA 0.565 4.914 4.350 -0.001 0.000 0.293 133 T C -0.019 174.712 174.700 0.051 0.000 0.945 133 T CA 0.107 62.198 62.100 -0.014 0.000 1.030 133 T CB 1.504 70.284 68.868 -0.146 0.000 0.912 133 T HN 0.487 nan 8.240 nan 0.000 0.483 134 H N 1.581 120.670 119.070 0.032 0.000 2.824 134 H HA 0.632 5.187 4.556 -0.001 0.000 0.345 134 H C 0.343 175.758 175.328 0.145 0.000 1.252 134 H CA 0.127 56.221 56.048 0.076 0.000 1.246 134 H CB 1.127 30.921 29.762 0.054 0.000 1.908 134 H HN 0.738 nan 8.280 nan 0.000 0.601 135 A N 1.089 123.813 122.820 -0.161 0.000 2.687 135 A HA -0.242 4.077 4.320 -0.001 0.000 0.299 135 A C -0.326 177.323 177.584 0.107 0.000 1.497 135 A CA 0.910 52.985 52.037 0.064 0.000 0.751 135 A CB -2.526 16.587 19.000 0.188 0.000 1.048 135 A HN 0.478 nan 8.150 nan 0.000 0.464 136 F N 1.899 121.774 119.950 -0.124 0.000 2.567 136 F HA 0.541 5.068 4.527 -0.001 0.000 0.352 136 F C 0.828 176.622 175.800 -0.009 0.000 1.229 136 F CA 0.126 58.093 58.000 -0.056 0.000 1.228 136 F CB -0.224 38.718 39.000 -0.096 0.000 1.568 136 F HN 0.648 nan 8.300 nan 0.000 0.634 137 R N 2.413 122.821 120.500 -0.153 0.000 2.716 137 R HA 0.452 4.791 4.340 -0.001 0.000 0.271 137 R C -1.716 174.539 176.300 -0.076 0.000 1.028 137 R CA -0.872 55.161 56.100 -0.111 0.000 0.883 137 R CB 1.079 31.432 30.300 0.089 0.000 1.250 137 R HN 0.228 nan 8.270 nan 0.000 0.465 138 D N 0.146 120.526 120.400 -0.032 0.000 3.092 138 D HA -0.058 4.581 4.640 -0.001 0.000 0.253 138 D C -2.515 173.754 176.300 -0.053 0.000 1.063 138 D CA 0.278 54.282 54.000 0.006 0.000 0.886 138 D CB -0.675 40.135 40.800 0.018 0.000 1.021 138 D HN 0.502 nan 8.370 nan 0.000 0.425 139 P HA 0.102 nan 4.420 nan 0.000 0.276 139 P C -0.055 177.201 177.300 -0.073 0.000 1.264 139 P CA -0.043 62.957 63.100 -0.167 0.000 0.769 139 P CB 0.894 32.410 31.700 -0.306 0.000 0.840 140 K N 3.816 124.198 120.400 -0.030 0.000 2.316 140 K HA 0.350 4.669 4.320 -0.001 0.000 0.267 140 K C -1.030 175.617 176.600 0.078 0.000 1.025 140 K CA -0.811 55.500 56.287 0.039 0.000 0.896 140 K CB 1.227 33.767 32.500 0.068 0.000 1.124 140 K HN 0.197 nan 8.250 nan 0.000 0.451 141 V N 5.819 125.800 119.914 0.112 0.000 2.435 141 V HA 0.417 4.537 4.120 -0.001 0.000 0.290 141 V C 0.322 176.656 176.094 0.401 0.000 1.030 141 V CA -0.858 61.567 62.300 0.208 0.000 0.881 141 V CB 1.468 33.350 31.823 0.097 0.000 0.983 141 V HN 0.859 nan 8.190 nan 0.000 0.445 142 N N 3.789 122.786 118.700 0.495 0.000 2.697 142 N HA 0.571 5.310 4.740 -0.001 0.000 0.272 142 N C -1.022 174.828 175.510 0.567 0.000 1.381 142 N CA -1.105 52.295 53.050 0.583 0.000 0.797 142 N CB 2.598 41.289 38.487 0.340 0.000 1.523 142 N HN 0.409 nan 8.380 nan 0.000 0.518 143 R N 0.059 120.765 120.500 0.343 0.000 2.294 143 R HA 0.501 4.841 4.340 -0.001 0.000 0.319 143 R C -1.429 174.856 176.300 -0.025 0.000 0.984 143 R CA -0.272 55.823 56.100 -0.007 0.000 0.861 143 R CB 0.711 30.907 30.300 -0.174 0.000 1.104 143 R HN 0.670 nan 8.270 nan 0.000 0.451 144 S N 3.543 119.206 115.700 -0.061 0.000 2.566 144 S HA 0.312 4.782 4.470 -0.001 0.000 0.273 144 S C -1.228 173.335 174.600 -0.062 0.000 1.157 144 S CA -0.692 57.487 58.200 -0.035 0.000 0.938 144 S CB 0.616 63.832 63.200 0.027 0.000 1.087 144 S HN 0.814 nan 8.310 nan 0.000 0.474 145 N N 2.612 121.277 118.700 -0.058 0.000 2.714 145 N HA -0.191 4.548 4.740 -0.001 0.000 0.252 145 N C 0.785 176.243 175.510 -0.086 0.000 1.014 145 N CA 1.530 54.546 53.050 -0.056 0.000 0.735 145 N CB -1.536 36.934 38.487 -0.029 0.000 0.924 145 N HN 1.662 nan 8.380 nan 0.000 0.540 146 G N -0.707 108.014 108.800 -0.132 0.000 2.179 146 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 146 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 146 G C -0.137 174.629 174.900 -0.224 0.000 1.010 146 G CA 1.053 46.051 45.100 -0.171 0.000 0.736 146 G HN 0.727 nan 8.290 nan 0.000 0.513 147 E N -1.706 118.340 120.200 -0.257 0.000 2.429 147 E HA 0.578 4.928 4.350 -0.001 0.000 0.276 147 E C -0.712 175.689 176.600 -0.331 0.000 0.953 147 E CA -1.405 54.840 56.400 -0.257 0.000 0.787 147 E CB 1.228 30.877 29.700 -0.085 0.000 1.307 147 E HN 0.224 nan 8.360 nan 0.000 0.458 148 W N 1.698 122.976 121.300 -0.037 0.000 2.315 148 W HA 0.435 5.094 4.660 -0.001 0.000 0.316 148 W C 0.242 176.871 176.519 0.184 0.000 1.211 148 W CA -0.499 56.877 57.345 0.053 0.000 1.201 148 W CB 0.877 30.302 29.460 -0.060 0.000 1.184 148 W HN 0.157 nan 8.180 nan 0.000 0.544 149 R N 3.120 123.940 120.500 0.534 0.000 2.599 149 R HA 0.598 4.938 4.340 -0.001 0.000 0.295 149 R C -0.714 175.865 176.300 0.464 0.000 0.963 149 R CA -1.114 55.266 56.100 0.468 0.000 0.883 149 R CB 2.231 32.702 30.300 0.284 0.000 1.171 149 R HN 0.515 nan 8.270 nan 0.000 0.450 150 M N 3.712 123.547 119.600 0.392 0.000 2.321 150 M HA 0.357 4.837 4.480 -0.001 0.000 0.315 150 M C -1.086 175.307 176.300 0.154 0.000 1.052 150 M CA -0.957 54.413 55.300 0.118 0.000 0.936 150 M CB 1.802 34.195 32.600 -0.345 0.000 1.639 150 M HN 0.520 nan 8.290 nan 0.000 0.433 151 V N 3.994 123.973 119.914 0.107 0.000 2.483 151 V HA 0.697 4.816 4.120 -0.001 0.000 0.295 151 V C -1.100 175.027 176.094 0.055 0.000 1.035 151 V CA -0.662 61.706 62.300 0.112 0.000 0.896 151 V CB 1.594 33.480 31.823 0.106 0.000 0.986 151 V HN 0.948 nan 8.190 nan 0.000 0.447 152 L N 3.726 125.000 121.223 0.086 0.000 2.381 152 L HA 0.800 5.139 4.340 -0.001 0.000 0.268 152 L C 0.808 177.721 176.870 0.072 0.000 0.997 152 L CA -0.537 54.310 54.840 0.011 0.000 0.818 152 L CB 2.219 44.247 42.059 -0.052 0.000 1.310 152 L HN 0.981 nan 8.230 nan 0.000 0.416 153 G N 1.056 109.881 108.800 0.040 0.000 2.503 153 G HA2 0.524 4.483 3.960 -0.001 0.000 0.257 153 G HA3 0.524 4.483 3.960 -0.001 0.000 0.257 153 G C -0.467 174.510 174.900 0.129 0.000 1.214 153 G CA 0.178 45.330 45.100 0.086 0.000 0.839 153 G HN 0.678 nan 8.290 nan 0.000 0.559 154 S N -0.736 115.056 115.700 0.154 0.000 2.615 154 S HA 0.777 5.247 4.470 -0.001 0.000 0.268 154 S C -0.540 174.148 174.600 0.147 0.000 1.146 154 S CA -0.294 58.017 58.200 0.186 0.000 0.818 154 S CB 1.429 64.772 63.200 0.238 0.000 1.111 154 S HN 1.718 nan 8.310 nan 0.000 0.465 155 G N 0.020 108.909 108.800 0.147 0.000 2.571 155 G HA2 0.647 4.607 3.960 -0.001 0.000 0.304 155 G HA3 0.647 4.607 3.960 -0.001 0.000 0.304 155 G C -1.747 173.214 174.900 0.101 0.000 1.314 155 G CA -0.848 44.322 45.100 0.117 0.000 0.975 155 G HN 0.792 nan 8.290 nan 0.000 0.485 156 K N 1.469 121.910 120.400 0.067 0.000 2.274 156 K HA 0.411 4.730 4.320 -0.001 0.000 0.262 156 K C -0.455 176.166 176.600 0.034 0.000 0.961 156 K CA -0.493 55.822 56.287 0.046 0.000 0.833 156 K CB 0.858 33.378 32.500 0.034 0.000 1.102 156 K HN 0.419 nan 8.250 nan 0.000 0.436 157 D N 3.832 124.249 120.400 0.028 0.000 2.811 157 D HA -0.181 4.458 4.640 -0.001 0.000 0.231 157 D C -0.587 175.720 176.300 0.011 0.000 1.157 157 D CA 1.322 55.331 54.000 0.014 0.000 0.716 157 D CB -0.644 40.160 40.800 0.006 0.000 1.077 157 D HN 0.894 nan 8.370 nan 0.000 0.428 158 E N -1.799 118.413 120.200 0.020 0.000 2.604 158 E HA -0.319 4.030 4.350 -0.001 0.000 0.255 158 E C 1.263 177.869 176.600 0.010 0.000 1.164 158 E CA 1.622 58.028 56.400 0.010 0.000 0.737 158 E CB -0.766 28.927 29.700 -0.013 0.000 1.317 158 E HN 0.693 nan 8.360 nan 0.000 0.417 159 K N 0.103 120.512 120.400 0.015 0.000 2.362 159 K HA 0.267 4.586 4.320 -0.001 0.000 0.203 159 K C 0.751 177.359 176.600 0.013 0.000 1.198 159 K CA 0.145 56.438 56.287 0.010 0.000 0.908 159 K CB 0.905 33.407 32.500 0.004 0.000 1.236 159 K HN 0.138 nan 8.250 nan 0.000 0.487 160 I N 1.058 121.638 120.570 0.016 0.000 2.686 160 I HA 0.374 4.544 4.170 -0.001 0.000 0.295 160 I C -0.955 175.177 176.117 0.025 0.000 1.114 160 I CA -0.995 60.311 61.300 0.010 0.000 1.038 160 I CB 2.208 40.200 38.000 -0.013 0.000 1.238 160 I HN 0.205 nan 8.210 nan 0.000 0.420 161 G N 5.971 114.787 108.800 0.027 0.000 2.356 161 G HA2 0.697 4.656 3.960 -0.001 0.000 0.298 161 G HA3 0.697 4.656 3.960 -0.001 0.000 0.298 161 G C -0.916 173.994 174.900 0.018 0.000 1.145 161 G CA -0.417 44.714 45.100 0.051 0.000 0.850 161 G HN 0.655 nan 8.290 nan 0.000 0.487 162 R N 0.583 121.114 120.500 0.053 0.000 2.707 162 R HA 0.482 4.822 4.340 -0.001 0.000 0.272 162 R C -1.418 174.947 176.300 0.108 0.000 1.011 162 R CA -0.839 55.293 56.100 0.054 0.000 0.893 162 R CB 2.672 33.007 30.300 0.058 0.000 1.233 162 R HN 0.366 nan 8.270 nan 0.000 0.464 163 V N 3.844 123.838 119.914 0.133 0.000 2.398 163 V HA 0.405 4.524 4.120 -0.001 0.000 0.286 163 V C -0.141 176.050 176.094 0.162 0.000 1.026 163 V CA -0.691 61.693 62.300 0.140 0.000 0.868 163 V CB 1.298 33.190 31.823 0.116 0.000 0.982 163 V HN 0.469 nan 8.190 nan 0.000 0.443 164 L N 5.330 126.678 121.223 0.209 0.000 2.343 164 L HA 0.619 4.958 4.340 -0.001 0.000 0.275 164 L C -0.556 176.454 176.870 0.234 0.000 1.056 164 L CA -0.660 54.341 54.840 0.268 0.000 0.804 164 L CB 1.500 43.830 42.059 0.451 0.000 1.203 164 L HN 0.439 nan 8.230 nan 0.000 0.440 165 L N 2.666 123.952 121.223 0.105 0.000 2.356 165 L HA 0.538 4.877 4.340 -0.001 0.000 0.277 165 L C -1.306 175.585 176.870 0.036 0.000 0.996 165 L CA 0.020 54.926 54.840 0.110 0.000 0.822 165 L CB 1.271 43.355 42.059 0.041 0.000 1.256 165 L HN 0.293 nan 8.230 nan 0.000 0.413 166 Y N 1.694 122.132 120.300 0.231 0.000 2.524 166 Y HA 0.777 5.326 4.550 -0.001 0.000 0.344 166 Y C 0.308 176.500 175.900 0.487 0.000 1.012 166 Y CA -0.664 57.654 58.100 0.365 0.000 1.068 166 Y CB 2.505 41.201 38.460 0.392 0.000 1.249 166 Y HN 0.657 nan 8.280 nan 0.000 0.468 167 T N -1.584 113.346 114.554 0.626 0.000 2.916 167 T HA 0.774 5.124 4.350 -0.001 0.000 0.292 167 T C -0.809 173.977 174.700 0.144 0.000 1.055 167 T CA -0.959 61.391 62.100 0.416 0.000 1.009 167 T CB 1.895 70.889 68.868 0.210 0.000 1.118 167 T HN 0.566 nan 8.240 nan 0.000 0.497 168 S N -0.578 115.015 115.700 -0.178 0.000 2.537 168 S HA 0.418 4.887 4.470 -0.001 0.000 0.271 168 S C -0.704 173.783 174.600 -0.189 0.000 1.148 168 S CA -0.609 57.278 58.200 -0.522 0.000 0.868 168 S CB 1.782 63.940 63.200 -1.738 0.000 1.115 168 S HN 0.701 nan 8.310 nan 0.000 0.461 169 D N 1.446 121.756 120.400 -0.151 0.000 2.333 169 D HA 0.107 4.747 4.640 -0.001 0.000 0.208 169 D C 0.807 177.109 176.300 0.003 0.000 0.984 169 D CA 0.938 54.904 54.000 -0.057 0.000 0.873 169 D CB 0.267 41.023 40.800 -0.073 0.000 0.935 169 D HN 0.730 nan 8.370 nan 0.000 0.521 170 D N -1.537 118.770 120.400 -0.154 0.000 2.490 170 D HA 0.035 4.674 4.640 -0.001 0.000 0.246 170 D C 1.161 176.958 176.300 -0.839 0.000 1.196 170 D CA -0.257 53.570 54.000 -0.289 0.000 0.812 170 D CB 0.475 41.195 40.800 -0.133 0.000 1.191 170 D HN -0.110 nan 8.370 nan 0.000 0.531 171 L N -1.370 119.263 121.223 -0.983 0.000 4.383 171 L HA -0.229 4.110 4.340 -0.001 0.000 0.402 171 L C 0.353 176.789 176.870 -0.725 0.000 0.803 171 L CA 0.971 55.152 54.840 -1.099 0.000 2.175 171 L CB -1.567 39.630 42.059 -1.437 0.000 1.434 171 L HN 0.170 nan 8.230 nan 0.000 0.591 172 F N -1.417 118.300 119.950 -0.388 0.000 2.637 172 F HA 0.316 4.843 4.527 -0.001 0.000 0.284 172 F C 1.408 177.039 175.800 -0.282 0.000 1.105 172 F CA -0.046 57.754 58.000 -0.334 0.000 1.356 172 F CB 0.037 38.752 39.000 -0.474 0.000 1.096 172 F HN 0.108 nan 8.300 nan 0.000 0.616 173 H N -1.103 117.896 119.070 -0.119 0.000 2.551 173 H HA 0.210 4.766 4.556 -0.001 0.000 0.321 173 H C -1.326 173.849 175.328 -0.255 0.000 1.028 173 H CA -0.798 55.224 56.048 -0.043 0.000 1.215 173 H CB 0.585 30.349 29.762 0.002 0.000 1.414 173 H HN 0.039 nan 8.280 nan 0.000 0.480 174 W N 2.594 124.002 121.300 0.180 0.000 2.632 174 W HA 0.348 5.007 4.660 -0.001 0.000 0.328 174 W C 0.116 176.818 176.519 0.305 0.000 1.044 174 W CA -0.824 56.647 57.345 0.211 0.000 1.225 174 W CB 1.755 31.289 29.460 0.123 0.000 1.396 174 W HN 0.368 nan 8.180 nan 0.000 0.499 175 K N 3.019 123.727 120.400 0.513 0.000 2.206 175 K HA 0.276 4.596 4.320 -0.001 0.000 0.264 175 K C -1.222 175.628 176.600 0.417 0.000 0.967 175 K CA -0.820 55.700 56.287 0.387 0.000 0.844 175 K CB 1.007 33.636 32.500 0.214 0.000 1.099 175 K HN 0.494 nan 8.250 nan 0.000 0.441 176 Y N 3.423 123.802 120.300 0.132 0.000 2.377 176 Y HA 0.087 4.636 4.550 -0.001 0.000 0.330 176 Y C 0.167 175.980 175.900 -0.145 0.000 1.108 176 Y CA 0.182 58.121 58.100 -0.268 0.000 1.308 176 Y CB 1.098 39.413 38.460 -0.242 0.000 1.216 176 Y HN 0.725 nan 8.280 nan 0.000 0.518 177 E N 4.103 123.899 120.200 -0.673 0.000 2.583 177 E HA 0.288 4.637 4.350 -0.001 0.000 0.213 177 E C 0.700 176.899 176.600 -0.668 0.000 0.989 177 E CA 0.507 56.623 56.400 -0.473 0.000 0.991 177 E CB 0.350 29.935 29.700 -0.192 0.000 1.040 177 E HN 0.953 nan 8.360 nan 0.000 0.481 178 G N 1.507 109.453 108.800 -1.423 0.000 2.655 178 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.680 178 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.680 178 G C -0.535 174.135 174.900 -0.384 0.000 1.302 178 G CA -0.556 43.976 45.100 -0.946 0.000 0.872 178 G HN 0.301 nan 8.290 nan 0.000 0.540 179 A N -0.316 122.449 122.820 -0.092 0.000 2.309 179 A HA 0.640 4.959 4.320 -0.001 0.000 0.290 179 A C 1.550 179.141 177.584 0.011 0.000 1.206 179 A CA 0.255 52.311 52.037 0.032 0.000 0.850 179 A CB -0.131 18.911 19.000 0.071 0.000 1.118 179 A HN 1.945 nan 8.150 nan 0.000 0.523 180 I N 0.032 120.634 120.570 0.054 0.000 3.419 180 I HA 0.518 4.687 4.170 -0.001 0.000 0.286 180 I C 0.002 176.220 176.117 0.167 0.000 1.268 180 I CA 0.249 61.597 61.300 0.080 0.000 1.414 180 I CB 0.030 38.080 38.000 0.083 0.000 1.074 180 I HN 0.440 nan 8.210 nan 0.000 0.457 181 F N 2.057 121.987 119.950 -0.033 0.000 2.690 181 F HA 0.439 4.965 4.527 -0.001 0.000 0.311 181 F C -1.619 174.134 175.800 -0.079 0.000 1.111 181 F CA -0.729 57.234 58.000 -0.061 0.000 1.003 181 F CB 1.252 40.196 39.000 -0.095 0.000 1.283 181 F HN 0.253 nan 8.300 nan 0.000 0.442 182 E N 3.386 123.043 120.200 -0.905 0.000 2.393 182 E HA 0.442 4.791 4.350 -0.001 0.000 0.273 182 E C -2.231 173.862 176.600 -0.845 0.000 0.918 182 E CA -0.978 55.058 56.400 -0.607 0.000 0.773 182 E CB 2.715 32.242 29.700 -0.289 0.000 1.275 182 E HN 0.438 nan 8.360 nan 0.000 0.451 183 D N 1.255 121.441 120.400 -0.357 0.000 2.476 183 D HA 0.118 4.757 4.640 -0.001 0.000 0.251 183 D C -0.053 176.217 176.300 -0.050 0.000 1.291 183 D CA -0.307 53.599 54.000 -0.158 0.000 0.939 183 D CB 1.519 42.375 40.800 0.093 0.000 1.221 183 D HN 0.583 nan 8.370 nan 0.000 0.567 184 E N 1.090 121.256 120.200 -0.057 0.000 2.333 184 E HA -0.094 4.255 4.350 -0.001 0.000 0.198 184 E C 1.128 177.734 176.600 0.010 0.000 1.007 184 E CA 0.768 57.153 56.400 -0.025 0.000 0.845 184 E CB 0.320 30.003 29.700 -0.029 0.000 0.766 184 E HN 0.338 nan 8.360 nan 0.000 0.507 185 T N 0.606 115.181 114.554 0.035 0.000 3.072 185 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 185 T C 0.454 175.193 174.700 0.067 0.000 1.127 185 T CA 0.948 63.081 62.100 0.055 0.000 1.107 185 T CB 0.099 69.013 68.868 0.077 0.000 0.910 185 T HN 0.250 nan 8.240 nan 0.000 0.513 186 T N -0.934 113.664 114.554 0.073 0.000 2.901 186 T HA 0.471 4.820 4.350 -0.001 0.000 0.293 186 T C 0.497 175.232 174.700 0.059 0.000 1.084 186 T CA -0.995 61.153 62.100 0.079 0.000 1.008 186 T CB 2.313 71.255 68.868 0.123 0.000 1.170 186 T HN -0.171 nan 8.240 nan 0.000 0.509 187 K N 0.114 120.549 120.400 0.057 0.000 2.314 187 K HA 0.138 4.458 4.320 -0.001 0.000 0.198 187 K C 0.174 176.818 176.600 0.073 0.000 1.045 187 K CA 0.696 57.014 56.287 0.051 0.000 0.988 187 K CB 0.269 32.791 32.500 0.036 0.000 0.783 187 K HN 0.658 nan 8.250 nan 0.000 0.484 188 E N 0.695 120.951 120.200 0.094 0.000 2.308 188 E HA 0.347 4.696 4.350 -0.001 0.000 0.275 188 E C -1.098 175.590 176.600 0.148 0.000 0.890 188 E CA -0.511 55.959 56.400 0.117 0.000 0.754 188 E CB 2.305 32.077 29.700 0.120 0.000 1.207 188 E HN -0.058 nan 8.360 nan 0.000 0.426 189 I N 2.150 122.809 120.570 0.149 0.000 2.353 189 I HA 0.224 4.393 4.170 -0.001 0.000 0.293 189 I C 0.153 176.368 176.117 0.163 0.000 0.992 189 I CA -0.366 61.047 61.300 0.188 0.000 1.268 189 I CB 1.091 39.170 38.000 0.133 0.000 1.387 189 I HN 0.411 nan 8.210 nan 0.000 0.478 190 E N 3.704 124.008 120.200 0.173 0.000 2.263 190 E HA 0.337 4.687 4.350 -0.001 0.000 0.264 190 E C -0.510 176.131 176.600 0.067 0.000 0.923 190 E CA -0.799 55.664 56.400 0.105 0.000 0.802 190 E CB 1.900 31.658 29.700 0.097 0.000 1.228 190 E HN 0.713 nan 8.360 nan 0.000 0.417 191 C N 1.610 120.923 119.300 0.023 0.000 3.727 191 C HA -0.097 4.363 4.460 -0.001 0.000 0.293 191 C C -1.912 173.103 174.990 0.042 0.000 1.339 191 C CA -0.706 58.307 59.018 -0.008 0.000 2.150 191 C CB -2.738 24.941 27.740 -0.102 0.000 1.383 191 C HN 0.529 nan 8.230 nan 0.000 0.614 192 P HA 0.417 nan 4.420 nan 0.000 0.271 192 P C -0.345 177.006 177.300 0.084 0.000 1.218 192 P CA 0.823 63.986 63.100 0.106 0.000 0.780 192 P CB 0.902 32.654 31.700 0.087 0.000 0.901 193 D N 1.856 122.315 120.400 0.099 0.000 2.890 193 D HA 0.337 4.977 4.640 -0.001 0.000 0.233 193 D C -1.724 174.636 176.300 0.099 0.000 1.306 193 D CA -0.454 53.603 54.000 0.097 0.000 0.929 193 D CB 1.143 41.999 40.800 0.092 0.000 1.512 193 D HN 0.055 nan 8.370 nan 0.000 0.568 194 L N 4.663 125.947 121.223 0.103 0.000 2.298 194 L HA 0.658 4.997 4.340 -0.001 0.000 0.284 194 L C -1.516 175.413 176.870 0.099 0.000 1.013 194 L CA -0.493 54.403 54.840 0.093 0.000 0.824 194 L CB 1.292 43.408 42.059 0.094 0.000 1.221 194 L HN 0.234 nan 8.230 nan 0.000 0.418 195 V N 5.241 125.205 119.914 0.084 0.000 3.001 195 V HA 0.644 4.763 4.120 -0.001 0.000 0.314 195 V C -0.633 175.497 176.094 0.059 0.000 1.099 195 V CA -0.892 61.454 62.300 0.077 0.000 0.989 195 V CB 2.610 34.481 31.823 0.080 0.000 1.040 195 V HN 0.767 nan 8.190 nan 0.000 0.434 196 R N 2.594 123.123 120.500 0.049 0.000 2.480 196 R HA 0.731 5.070 4.340 -0.001 0.000 0.306 196 R C -1.631 174.688 176.300 0.032 0.000 0.958 196 R CA -0.417 55.706 56.100 0.038 0.000 0.861 196 R CB 1.338 31.656 30.300 0.031 0.000 1.171 196 R HN 0.681 nan 8.270 nan 0.000 0.445 197 I N 3.723 124.311 120.570 0.030 0.000 2.439 197 I HA 0.304 4.473 4.170 -0.001 0.000 0.285 197 I C 0.386 176.520 176.117 0.028 0.000 1.021 197 I CA -0.809 60.508 61.300 0.030 0.000 1.091 197 I CB 2.139 40.156 38.000 0.028 0.000 1.242 197 I HN 0.949 nan 8.210 nan 0.000 0.439 198 G N 4.709 113.524 108.800 0.026 0.000 2.352 198 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.283 198 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.283 198 G C 0.497 175.411 174.900 0.025 0.000 0.946 198 G CA 0.971 46.086 45.100 0.025 0.000 1.317 198 G HN 0.933 nan 8.290 nan 0.000 0.478 199 E N -2.209 118.004 120.200 0.022 0.000 3.916 199 E HA -0.200 4.150 4.350 -0.001 0.000 0.331 199 E C 0.921 177.538 176.600 0.029 0.000 0.729 199 E CA 2.013 58.427 56.400 0.023 0.000 1.222 199 E CB -0.475 29.238 29.700 0.022 0.000 1.633 199 E HN 0.682 nan 8.360 nan 0.000 0.437 200 K N 1.347 121.766 120.400 0.032 0.000 2.182 200 K HA 0.274 4.593 4.320 -0.001 0.000 0.262 200 K C -0.702 175.924 176.600 0.043 0.000 0.957 200 K CA -0.555 55.756 56.287 0.040 0.000 0.842 200 K CB 1.217 33.742 32.500 0.042 0.000 1.099 200 K HN -0.009 nan 8.250 nan 0.000 0.438 201 D N 3.111 123.541 120.400 0.050 0.000 2.277 201 D HA 0.292 4.931 4.640 -0.001 0.000 0.249 201 D C -0.004 176.334 176.300 0.064 0.000 1.134 201 D CA -0.136 53.896 54.000 0.053 0.000 0.863 201 D CB 1.062 41.893 40.800 0.052 0.000 1.143 201 D HN 0.293 nan 8.370 nan 0.000 0.458 202 I N 2.506 123.115 120.570 0.065 0.000 2.418 202 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 202 I C -0.260 175.904 176.117 0.078 0.000 1.008 202 I CA -0.604 60.747 61.300 0.084 0.000 1.104 202 I CB 2.272 40.311 38.000 0.065 0.000 1.264 202 I HN 0.113 nan 8.210 nan 0.000 0.438 203 L N 7.501 128.766 121.223 0.069 0.000 2.265 203 L HA 0.593 4.933 4.340 -0.001 0.000 0.289 203 L C -0.732 176.227 176.870 0.148 0.000 1.033 203 L CA -0.523 54.343 54.840 0.045 0.000 0.814 203 L CB 1.073 43.057 42.059 -0.125 0.000 1.203 203 L HN 0.574 nan 8.230 nan 0.000 0.423 204 I N 5.506 126.173 120.570 0.162 0.000 2.437 204 I HA 0.443 4.613 4.170 -0.001 0.000 0.298 204 I C -0.833 175.419 176.117 0.225 0.000 0.984 204 I CA -0.491 60.905 61.300 0.159 0.000 1.214 204 I CB 1.598 39.666 38.000 0.114 0.000 1.365 204 I HN 0.526 nan 8.210 nan 0.000 0.469 205 Y N 1.713 122.022 120.300 0.015 0.000 2.713 205 Y HA 0.680 5.229 4.550 -0.001 0.000 0.335 205 Y C -1.267 174.642 175.900 0.014 0.000 1.222 205 Y CA -1.096 57.007 58.100 0.005 0.000 1.061 205 Y CB 0.954 39.420 38.460 0.010 0.000 1.314 205 Y HN 0.344 nan 8.280 nan 0.000 0.453 206 S N 1.491 117.251 115.700 0.101 0.000 2.532 206 S HA 0.743 5.213 4.470 -0.001 0.000 0.301 206 S C -1.043 173.696 174.600 0.231 0.000 1.083 206 S CA -0.737 57.467 58.200 0.007 0.000 1.025 206 S CB 1.210 64.201 63.200 -0.348 0.000 1.056 206 S HN 0.546 nan 8.310 nan 0.000 0.494 207 I N 2.201 122.949 120.570 0.296 0.000 2.418 207 I HA 0.214 4.383 4.170 -0.001 0.000 0.287 207 I C 1.378 177.710 176.117 0.359 0.000 1.008 207 I CA -0.502 60.986 61.300 0.312 0.000 1.104 207 I CB 2.240 40.381 38.000 0.236 0.000 1.264 207 I HN 0.783 nan 8.210 nan 0.000 0.438 208 T N 0.211 114.936 114.554 0.285 0.000 2.737 208 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 208 T C 1.886 176.619 174.700 0.055 0.000 1.038 208 T CA 1.519 63.720 62.100 0.167 0.000 1.144 208 T CB -0.408 68.515 68.868 0.092 0.000 0.866 208 T HN 0.667 nan 8.240 nan 0.000 0.434 209 S N 0.994 116.732 115.700 0.062 0.000 2.419 209 S HA -0.111 4.358 4.470 -0.001 0.000 0.235 209 S C 2.048 176.667 174.600 0.032 0.000 1.019 209 S CA 1.587 59.807 58.200 0.034 0.000 0.982 209 S CB -0.998 62.226 63.200 0.040 0.000 0.789 209 S HN 0.589 nan 8.310 nan 0.000 0.490 210 T N 0.768 115.354 114.554 0.053 0.000 3.044 210 T HA 0.227 4.577 4.350 -0.001 0.000 0.260 210 T C 0.372 175.095 174.700 0.039 0.000 1.019 210 T CA -0.295 61.832 62.100 0.044 0.000 0.921 210 T CB -0.932 67.966 68.868 0.051 0.000 1.053 210 T HN 0.484 nan 8.240 nan 0.000 0.533 211 N N 1.943 120.660 118.700 0.028 0.000 2.688 211 N HA -0.128 4.611 4.740 -0.001 0.000 0.258 211 N C -1.251 174.366 175.510 0.180 0.000 1.016 211 N CA 0.638 53.665 53.050 -0.038 0.000 0.747 211 N CB -0.899 37.491 38.487 -0.162 0.000 0.895 211 N HN 0.380 nan 8.380 nan 0.000 0.543 212 S N -0.245 115.615 115.700 0.267 0.000 2.542 212 S HA 0.559 5.028 4.470 -0.001 0.000 0.293 212 S C 0.080 174.778 174.600 0.162 0.000 1.089 212 S CA -0.729 57.573 58.200 0.170 0.000 0.961 212 S CB 3.086 66.313 63.200 0.045 0.000 1.062 212 S HN 0.087 nan 8.310 nan 0.000 0.483 213 V N 3.521 123.502 119.914 0.112 0.000 2.370 213 V HA 0.453 4.572 4.120 -0.001 0.000 0.283 213 V C -0.742 175.291 176.094 -0.102 0.000 1.023 213 V CA -0.537 61.776 62.300 0.021 0.000 0.857 213 V CB 0.719 32.662 31.823 0.200 0.000 0.985 213 V HN 0.610 nan 8.190 nan 0.000 0.443 214 L N 5.456 126.462 121.223 -0.361 0.000 2.332 214 L HA 0.743 5.082 4.340 -0.001 0.000 0.269 214 L C -0.403 176.284 176.870 -0.305 0.000 1.016 214 L CA -0.345 54.224 54.840 -0.452 0.000 0.809 214 L CB 1.603 43.190 42.059 -0.787 0.000 1.280 214 L HN 0.667 nan 8.230 nan 0.000 0.447 215 F N -1.903 117.907 119.950 -0.233 0.000 2.576 215 F HA 0.850 5.377 4.527 -0.001 0.000 0.313 215 F C -0.488 175.312 175.800 -0.000 0.000 1.078 215 F CA -0.764 57.181 58.000 -0.092 0.000 0.921 215 F CB 1.899 40.870 39.000 -0.048 0.000 1.232 215 F HN 0.235 nan 8.300 nan 0.000 0.459 216 S N 4.393 120.142 115.700 0.082 0.000 2.605 216 S HA 0.552 5.021 4.470 -0.001 0.000 0.308 216 S C -0.917 173.771 174.600 0.145 0.000 1.113 216 S CA -0.665 57.546 58.200 0.018 0.000 1.049 216 S CB 1.303 64.437 63.200 -0.109 0.000 1.001 216 S HN 0.836 nan 8.310 nan 0.000 0.480 217 M N 3.849 123.573 119.600 0.207 0.000 2.364 217 M HA 0.734 5.213 4.480 -0.001 0.000 0.334 217 M C 0.238 176.614 176.300 0.126 0.000 1.107 217 M CA 0.109 55.527 55.300 0.197 0.000 0.988 217 M CB 1.113 33.873 32.600 0.266 0.000 1.673 217 M HN 0.846 nan 8.290 nan 0.000 0.441 218 G N 3.088 111.946 108.800 0.098 0.000 2.600 218 G HA2 0.220 4.180 3.960 -0.001 0.000 0.072 218 G HA3 0.220 4.180 3.960 -0.001 0.000 0.072 218 G C -1.774 173.165 174.900 0.065 0.000 1.051 218 G CA -0.521 44.627 45.100 0.080 0.000 1.230 218 G HN 0.532 nan 8.290 nan 0.000 0.547 219 E N 0.327 120.564 120.200 0.061 0.000 2.290 219 E HA 0.379 4.728 4.350 -0.001 0.000 0.274 219 E C -1.187 175.445 176.600 0.053 0.000 0.889 219 E CA -0.571 55.860 56.400 0.051 0.000 0.760 219 E CB 2.632 32.357 29.700 0.042 0.000 1.206 219 E HN 0.429 nan 8.360 nan 0.000 0.419 220 L N 3.253 124.505 121.223 0.049 0.000 2.325 220 L HA 0.218 4.558 4.340 -0.001 0.000 0.284 220 L C -0.597 176.295 176.870 0.036 0.000 1.089 220 L CA 0.239 55.108 54.840 0.047 0.000 0.836 220 L CB 0.060 42.148 42.059 0.048 0.000 1.184 220 L HN 0.151 nan 8.230 nan 0.000 0.444 221 K N 4.784 125.205 120.400 0.033 0.000 2.507 221 K HA 0.228 4.547 4.320 -0.001 0.000 0.251 221 K C -0.433 176.178 176.600 0.017 0.000 0.943 221 K CA -0.558 55.743 56.287 0.024 0.000 0.794 221 K CB 2.014 34.528 32.500 0.024 0.000 1.188 221 K HN 0.514 nan 8.250 nan 0.000 0.428 222 E N 0.910 121.116 120.200 0.010 0.000 2.389 222 E HA -0.230 4.119 4.350 -0.001 0.000 0.243 222 E C 0.393 176.989 176.600 -0.006 0.000 1.154 222 E CA 0.930 57.331 56.400 0.001 0.000 0.723 222 E CB -1.546 28.156 29.700 0.002 0.000 1.261 222 E HN 1.134 nan 8.360 nan 0.000 0.390 223 G N 0.631 109.427 108.800 -0.006 0.000 2.168 223 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 223 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 223 G C 0.123 175.019 174.900 -0.006 0.000 0.997 223 G CA 1.315 46.403 45.100 -0.020 0.000 0.708 223 G HN 0.504 nan 8.290 nan 0.000 0.520 224 K N -0.677 119.733 120.400 0.017 0.000 2.468 224 K HA 0.675 4.995 4.320 -0.001 0.000 0.252 224 K C -0.586 176.053 176.600 0.065 0.000 0.932 224 K CA -1.322 54.989 56.287 0.038 0.000 0.794 224 K CB 1.416 33.930 32.500 0.024 0.000 1.241 224 K HN 0.294 nan 8.250 nan 0.000 0.428 225 L N 4.079 125.367 121.223 0.109 0.000 2.325 225 L HA 0.284 4.623 4.340 -0.001 0.000 0.284 225 L C -0.575 176.373 176.870 0.131 0.000 1.089 225 L CA 0.124 55.040 54.840 0.127 0.000 0.836 225 L CB 0.404 42.562 42.059 0.166 0.000 1.184 225 L HN 0.690 nan 8.230 nan 0.000 0.444 226 N N 4.904 123.659 118.700 0.092 0.000 2.406 226 N HA 0.118 4.857 4.740 -0.001 0.000 0.251 226 N C -1.230 174.336 175.510 0.093 0.000 1.069 226 N CA -0.236 52.862 53.050 0.081 0.000 0.947 226 N CB 0.878 39.399 38.487 0.057 0.000 1.111 226 N HN 0.410 nan 8.380 nan 0.000 0.497 227 V N 4.258 124.237 119.914 0.109 0.000 2.383 227 V HA 0.140 4.259 4.120 -0.001 0.000 0.275 227 V C 1.508 177.653 176.094 0.086 0.000 1.036 227 V CA -0.407 61.962 62.300 0.115 0.000 0.889 227 V CB 1.356 33.279 31.823 0.167 0.000 0.985 227 V HN 0.729 nan 8.190 nan 0.000 0.459 228 E N 4.234 124.483 120.200 0.082 0.000 2.216 228 E HA 0.115 4.464 4.350 -0.001 0.000 0.192 228 E C 0.084 176.726 176.600 0.071 0.000 0.973 228 E CA 0.502 56.945 56.400 0.071 0.000 0.851 228 E CB 0.495 30.237 29.700 0.070 0.000 0.804 228 E HN 0.710 nan 8.360 nan 0.000 0.477 229 K N 0.058 120.506 120.400 0.080 0.000 2.542 229 K HA 0.432 4.751 4.320 -0.001 0.000 0.259 229 K C -1.128 175.447 176.600 -0.041 0.000 0.932 229 K CA -0.764 55.559 56.287 0.060 0.000 0.820 229 K CB 2.515 35.099 32.500 0.140 0.000 1.345 229 K HN -0.124 nan 8.250 nan 0.000 0.432 230 R N 0.714 121.106 120.500 -0.180 0.000 2.628 230 R HA 0.714 5.054 4.340 -0.001 0.000 0.288 230 R C -0.990 174.950 176.300 -0.599 0.000 0.980 230 R CA -0.437 55.434 56.100 -0.383 0.000 0.891 230 R CB 2.094 32.325 30.300 -0.113 0.000 1.188 230 R HN 0.908 nan 8.270 nan 0.000 0.450 231 G N 2.455 110.614 108.800 -1.069 0.000 2.489 231 G HA2 0.304 4.263 3.960 -0.001 0.000 0.305 231 G HA3 0.304 4.263 3.960 -0.001 0.000 0.305 231 G C -1.858 172.759 174.900 -0.472 0.000 1.311 231 G CA -0.870 43.834 45.100 -0.660 0.000 0.813 231 G HN 0.420 nan 8.290 nan 0.000 0.480 232 L N 0.830 121.950 121.223 -0.172 0.000 2.325 232 L HA 0.431 4.770 4.340 -0.001 0.000 0.279 232 L C 1.319 178.185 176.870 -0.007 0.000 1.054 232 L CA -0.829 53.872 54.840 -0.233 0.000 0.804 232 L CB 1.832 43.484 42.059 -0.679 0.000 1.200 232 L HN 0.405 nan 8.230 nan 0.000 0.436 233 L N 0.938 122.167 121.223 0.011 0.000 2.341 233 L HA 0.113 4.452 4.340 -0.001 0.000 0.214 233 L C 0.154 176.874 176.870 -0.250 0.000 1.115 233 L CA 1.095 55.918 54.840 -0.029 0.000 0.820 233 L CB 0.111 42.196 42.059 0.044 0.000 0.944 233 L HN 0.710 nan 8.230 nan 0.000 0.452 234 D N -2.337 117.845 120.400 -0.363 0.000 2.859 234 D HA 0.145 4.785 4.640 -0.001 0.000 0.223 234 D C -0.518 175.467 176.300 -0.526 0.000 1.218 234 D CA -0.395 53.317 54.000 -0.480 0.000 0.850 234 D CB 1.388 41.717 40.800 -0.784 0.000 1.656 234 D HN -0.017 nan 8.370 nan 0.000 0.484 235 H N 0.652 119.325 119.070 -0.662 0.000 2.652 235 H HA 0.336 4.892 4.556 -0.001 0.000 0.274 235 H C 1.087 176.067 175.328 -0.580 0.000 1.021 235 H CA -0.014 55.579 56.048 -0.759 0.000 1.187 235 H CB 1.136 30.067 29.762 -1.385 0.000 1.505 235 H HN 0.328 nan 8.280 nan 0.000 0.530 236 G N -0.239 108.283 108.800 -0.464 0.000 2.535 236 G HA2 0.144 4.103 3.960 -0.001 0.000 0.282 236 G HA3 0.144 4.103 3.960 -0.001 0.000 0.282 236 G C 1.191 175.823 174.900 -0.447 0.000 1.350 236 G CA 0.159 44.816 45.100 -0.738 0.000 1.039 236 G HN 0.350 nan 8.290 nan 0.000 0.509 237 T N -3.170 111.087 114.554 -0.494 0.000 3.067 237 T HA 0.159 4.508 4.350 -0.001 0.000 0.257 237 T C 0.245 174.904 174.700 -0.068 0.000 1.105 237 T CA 0.769 62.808 62.100 -0.102 0.000 1.104 237 T CB 0.267 69.206 68.868 0.118 0.000 0.925 237 T HN 0.315 nan 8.240 nan 0.000 0.498 238 D N 0.427 120.760 120.400 -0.112 0.000 2.552 238 D HA 0.330 4.969 4.640 -0.001 0.000 0.285 238 D C -1.764 174.552 176.300 0.027 0.000 1.206 238 D CA -0.361 53.598 54.000 -0.069 0.000 0.826 238 D CB 0.605 41.353 40.800 -0.087 0.000 1.179 238 D HN 0.304 nan 8.370 nan 0.000 0.508 239 F N 2.534 122.435 119.950 -0.081 0.000 2.653 239 F HA 0.390 4.916 4.527 -0.001 0.000 0.327 239 F C -2.136 173.747 175.800 0.138 0.000 1.195 239 F CA -0.712 57.282 58.000 -0.010 0.000 0.993 239 F CB 1.360 40.322 39.000 -0.062 0.000 1.259 239 F HN -0.009 nan 8.300 nan 0.000 0.478 240 Y N 4.276 124.373 120.300 -0.338 0.000 2.581 240 Y HA 0.538 5.087 4.550 -0.001 0.000 0.337 240 Y C 0.013 175.835 175.900 -0.130 0.000 1.108 240 Y CA -0.696 57.343 58.100 -0.103 0.000 1.033 240 Y CB 2.208 40.742 38.460 0.122 0.000 1.318 240 Y HN 1.013 nan 8.280 nan 0.000 0.459 241 A N 1.922 124.248 122.820 -0.824 0.000 2.791 241 A HA 0.030 4.349 4.320 -0.001 0.000 0.292 241 A C 0.229 177.612 177.584 -0.335 0.000 1.487 241 A CA 0.878 52.593 52.037 -0.536 0.000 0.760 241 A CB -2.108 16.707 19.000 -0.308 0.000 1.031 241 A HN 1.794 nan 8.150 nan 0.000 0.503 242 A N -0.738 121.870 122.820 -0.353 0.000 2.462 242 A HA 0.540 4.859 4.320 -0.001 0.000 0.243 242 A C 0.372 177.894 177.584 -0.103 0.000 1.076 242 A CA 1.088 52.978 52.037 -0.245 0.000 0.773 242 A CB 0.306 19.237 19.000 -0.115 0.000 1.010 242 A HN 1.193 nan 8.150 nan 0.000 0.493 243 Q N 0.190 119.951 119.800 -0.064 0.000 2.456 243 Q HA 0.567 4.906 4.340 -0.001 0.000 0.283 243 Q C -1.011 175.003 176.000 0.024 0.000 1.084 243 Q CA -0.539 55.245 55.803 -0.032 0.000 0.801 243 Q CB 2.211 30.893 28.738 -0.094 0.000 1.434 243 Q HN 0.703 nan 8.270 nan 0.000 0.419 244 T N 1.566 116.159 114.554 0.066 0.000 2.888 244 T HA 0.504 4.854 4.350 -0.001 0.000 0.284 244 T C -1.010 173.790 174.700 0.166 0.000 1.017 244 T CA -0.303 61.894 62.100 0.162 0.000 1.022 244 T CB 0.313 69.278 68.868 0.162 0.000 1.013 244 T HN 0.334 nan 8.240 nan 0.000 0.465 245 F N 2.643 122.729 119.950 0.226 0.000 2.495 245 F HA 0.348 4.874 4.527 -0.001 0.000 0.365 245 F C 0.344 176.342 175.800 0.330 0.000 1.090 245 F CA -0.599 57.589 58.000 0.314 0.000 1.235 245 F CB 0.305 39.519 39.000 0.356 0.000 1.119 245 F HN 0.477 nan 8.300 nan 0.000 0.562 246 F N 2.272 122.457 119.950 0.392 0.000 2.443 246 F HA 0.460 4.987 4.527 -0.001 0.000 0.353 246 F C 1.004 177.062 175.800 0.429 0.000 1.101 246 F CA 0.606 58.820 58.000 0.357 0.000 1.226 246 F CB 0.865 40.050 39.000 0.309 0.000 1.140 246 F HN 0.685 nan 8.300 nan 0.000 0.557 247 G N 2.583 111.350 108.800 -0.055 0.000 2.157 247 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.239 247 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.239 247 G C 0.021 175.033 174.900 0.188 0.000 0.982 247 G CA 0.152 45.343 45.100 0.151 0.000 0.650 247 G HN 1.045 nan 8.290 nan 0.000 0.527 248 T N -2.323 112.306 114.554 0.124 0.000 2.943 248 T HA 0.640 4.989 4.350 -0.001 0.000 0.284 248 T C 0.735 175.418 174.700 -0.027 0.000 1.015 248 T CA 0.102 62.202 62.100 0.001 0.000 1.042 248 T CB 2.070 70.969 68.868 0.053 0.000 1.055 248 T HN -0.132 nan 8.240 nan 0.000 0.500 249 D N 0.395 120.751 120.400 -0.073 0.000 2.137 249 D HA 0.036 4.675 4.640 -0.001 0.000 0.202 249 D C 1.003 177.285 176.300 -0.030 0.000 0.970 249 D CA 0.930 54.899 54.000 -0.052 0.000 0.837 249 D CB 0.042 40.800 40.800 -0.069 0.000 0.981 249 D HN 0.491 nan 8.370 nan 0.000 0.475 250 R N 0.331 120.810 120.500 -0.035 0.000 2.707 250 R HA 0.330 4.669 4.340 -0.001 0.000 0.270 250 R C -0.240 176.084 176.300 0.040 0.000 1.083 250 R CA -0.423 55.673 56.100 -0.007 0.000 1.182 250 R CB 1.029 31.310 30.300 -0.032 0.000 1.084 250 R HN -0.175 nan 8.270 nan 0.000 0.528 251 V N 2.853 122.805 119.914 0.064 0.000 2.385 251 V HA 0.189 4.309 4.120 -0.001 0.000 0.269 251 V C -0.154 176.015 176.094 0.124 0.000 1.043 251 V CA -0.305 62.058 62.300 0.105 0.000 0.906 251 V CB 1.283 33.161 31.823 0.092 0.000 0.995 251 V HN 0.387 nan 8.190 nan 0.000 0.467 252 V N 6.074 126.102 119.914 0.191 0.000 2.487 252 V HA 0.547 4.666 4.120 -0.001 0.000 0.298 252 V C -0.243 176.066 176.094 0.358 0.000 1.028 252 V CA -0.537 61.894 62.300 0.218 0.000 0.860 252 V CB 2.088 33.986 31.823 0.125 0.000 0.991 252 V HN 0.598 nan 8.190 nan 0.000 0.427 253 V N 6.004 126.092 119.914 0.290 0.000 2.680 253 V HA 0.604 4.723 4.120 -0.001 0.000 0.309 253 V C -0.382 175.898 176.094 0.311 0.000 1.052 253 V CA -0.542 61.931 62.300 0.289 0.000 0.908 253 V CB 2.119 34.097 31.823 0.258 0.000 1.001 253 V HN 0.691 nan 8.190 nan 0.000 0.431 254 I N 2.473 123.187 120.570 0.240 0.000 2.545 254 I HA 0.756 4.926 4.170 -0.001 0.000 0.292 254 I C 0.469 176.591 176.117 0.007 0.000 1.040 254 I CA -0.346 61.064 61.300 0.183 0.000 1.068 254 I CB 2.279 40.371 38.000 0.154 0.000 1.251 254 I HN 0.767 nan 8.210 nan 0.000 0.424 255 G N 3.218 111.952 108.800 -0.111 0.000 2.600 255 G HA2 0.394 4.354 3.960 -0.001 0.000 0.303 255 G HA3 0.394 4.354 3.960 -0.001 0.000 0.303 255 G C -2.066 172.702 174.900 -0.221 0.000 1.253 255 G CA -0.506 44.273 45.100 -0.536 0.000 0.974 255 G HN 0.527 nan 8.290 nan 0.000 0.483 256 W N 1.717 122.787 121.300 -0.383 0.000 2.368 256 W HA 0.348 5.007 4.660 -0.001 0.000 0.316 256 W C 0.175 176.586 176.519 -0.179 0.000 1.375 256 W CA -0.934 56.276 57.345 -0.226 0.000 1.261 256 W CB 0.707 30.066 29.460 -0.169 0.000 1.298 256 W HN 0.176 nan 8.180 nan 0.000 0.539 257 L N 7.284 128.365 121.223 -0.237 0.000 2.648 257 L HA 0.209 4.548 4.340 -0.001 0.000 0.238 257 L C -0.178 176.370 176.870 -0.537 0.000 1.316 257 L CA 0.324 55.000 54.840 -0.273 0.000 1.241 257 L CB -0.679 41.271 42.059 -0.181 0.000 1.499 257 L HN 0.635 nan 8.230 nan 0.000 0.411 258 Q N 0.316 119.639 119.800 -0.796 0.000 2.756 258 Q HA 0.296 4.635 4.340 -0.001 0.000 0.295 258 Q C -1.742 173.742 176.000 -0.861 0.000 0.903 258 Q CA -0.495 54.718 55.803 -0.983 0.000 0.768 258 Q CB 2.177 29.816 28.738 -1.833 0.000 1.472 258 Q HN 0.202 nan 8.270 nan 0.000 0.416 259 S N -0.055 115.260 115.700 -0.641 0.000 2.521 259 S HA 0.422 4.891 4.470 -0.001 0.000 0.295 259 S C -0.518 173.865 174.600 -0.362 0.000 1.098 259 S CA -0.478 57.474 58.200 -0.414 0.000 0.999 259 S CB 0.584 63.662 63.200 -0.203 0.000 1.034 259 S HN 0.730 nan 8.310 nan 0.000 0.483 260 W N 3.242 124.485 121.300 -0.095 0.000 2.363 260 W HA -0.009 4.650 4.660 -0.001 0.000 0.296 260 W C 1.889 178.345 176.519 -0.105 0.000 1.212 260 W CA 0.485 57.822 57.345 -0.013 0.000 1.260 260 W CB -0.227 29.195 29.460 -0.063 0.000 1.131 260 W HN 0.619 nan 8.180 nan 0.000 0.530 261 L N -0.119 121.144 121.223 0.066 0.000 2.191 261 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 261 L C 2.137 178.956 176.870 -0.084 0.000 1.103 261 L CA 1.326 56.162 54.840 -0.007 0.000 0.769 261 L CB -0.618 41.427 42.059 -0.023 0.000 0.908 261 L HN 0.007 nan 8.230 nan 0.000 0.438 262 R N -1.693 118.691 120.500 -0.193 0.000 2.437 262 R HA 0.111 4.451 4.340 -0.001 0.000 0.257 262 R C 1.920 177.791 176.300 -0.715 0.000 0.927 262 R CA 0.118 55.976 56.100 -0.402 0.000 1.078 262 R CB 0.231 30.263 30.300 -0.446 0.000 1.161 262 R HN 0.144 nan 8.270 nan 0.000 0.529 263 T N 0.582 114.874 114.554 -0.436 0.000 2.737 263 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 263 T C 1.797 176.349 174.700 -0.247 0.000 1.040 263 T CA 1.825 63.730 62.100 -0.325 0.000 1.142 263 T CB -0.243 68.679 68.868 0.090 0.000 0.861 263 T HN 0.497 nan 8.240 nan 0.000 0.456 264 G N 0.487 109.187 108.800 -0.167 0.000 2.586 264 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.215 264 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.215 264 G C 1.237 176.045 174.900 -0.152 0.000 1.128 264 G CA 0.273 45.306 45.100 -0.112 0.000 0.774 264 G HN 0.471 nan 8.290 nan 0.000 0.543 265 L N -1.163 119.887 121.223 -0.289 0.000 2.513 265 L HA 0.284 4.624 4.340 -0.001 0.000 0.222 265 L C 0.254 177.111 176.870 -0.023 0.000 1.096 265 L CA -0.154 54.588 54.840 -0.164 0.000 0.857 265 L CB 0.184 42.149 42.059 -0.156 0.000 1.026 265 L HN 0.198 nan 8.230 nan 0.000 0.469 266 Y N 2.439 122.592 120.300 -0.245 0.000 2.404 266 Y HA 0.229 4.779 4.550 -0.001 0.000 0.344 266 Y C -1.586 173.991 175.900 -0.539 0.000 0.970 266 Y CA -2.339 55.456 58.100 -0.509 0.000 1.180 266 Y CB 0.946 39.173 38.460 -0.388 0.000 1.138 266 Y HN -0.060 nan 8.280 nan 0.000 0.510 267 P HA 0.007 nan 4.420 nan 0.000 0.226 267 P C 0.743 177.875 177.300 -0.279 0.000 1.758 267 P CA 0.120 63.037 63.100 -0.305 0.000 0.896 267 P CB -0.328 31.245 31.700 -0.211 0.000 1.784 268 T N -3.799 110.512 114.554 -0.406 0.000 3.044 268 T HA 0.104 4.454 4.350 -0.001 0.000 0.250 268 T C 1.508 175.924 174.700 -0.474 0.000 1.081 268 T CA 0.185 61.957 62.100 -0.547 0.000 1.040 268 T CB -0.215 67.921 68.868 -1.221 0.000 0.962 268 T HN 0.065 nan 8.240 nan 0.000 0.506 269 K N 1.835 122.075 120.400 -0.268 0.000 2.152 269 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 269 K C 2.562 179.119 176.600 -0.072 0.000 1.048 269 K CA 1.457 57.662 56.287 -0.136 0.000 0.933 269 K CB -0.236 32.240 32.500 -0.041 0.000 0.721 269 K HN 0.575 nan 8.250 nan 0.000 0.447 270 R N 1.226 121.694 120.500 -0.054 0.000 2.237 270 R HA -0.082 4.257 4.340 -0.001 0.000 0.219 270 R C 0.908 177.220 176.300 0.020 0.000 1.080 270 R CA 1.227 57.325 56.100 -0.003 0.000 0.995 270 R CB -0.174 30.133 30.300 0.011 0.000 0.875 270 R HN 0.262 nan 8.270 nan 0.000 0.462 271 E N 0.226 120.427 120.200 0.001 0.000 2.479 271 E HA 0.117 4.466 4.350 -0.001 0.000 0.193 271 E C 0.620 177.339 176.600 0.199 0.000 1.049 271 E CA 0.301 56.768 56.400 0.112 0.000 0.870 271 E CB 0.706 30.540 29.700 0.223 0.000 0.944 271 E HN 0.661 nan 8.360 nan 0.000 0.492 272 G N 1.407 110.269 108.800 0.103 0.000 2.176 272 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.232 272 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.232 272 G C -0.243 174.817 174.900 0.267 0.000 0.986 272 G CA 0.176 45.382 45.100 0.176 0.000 0.643 272 G HN 0.273 nan 8.290 nan 0.000 0.522 273 W N -0.248 121.126 121.300 0.124 0.000 3.062 273 W HA 0.781 5.440 4.660 -0.001 0.000 0.336 273 W C -1.118 175.483 176.519 0.138 0.000 1.224 273 W CA -1.436 55.996 57.345 0.146 0.000 1.159 273 W CB 0.788 30.339 29.460 0.152 0.000 1.454 273 W HN 0.128 nan 8.180 nan 0.000 0.569 274 N N 0.325 119.163 118.700 0.230 0.000 2.455 274 N HA 0.498 5.237 4.740 -0.001 0.000 0.285 274 N C -0.756 174.783 175.510 0.048 0.000 1.080 274 N CA 0.190 53.233 53.050 -0.012 0.000 0.932 274 N CB 1.832 40.431 38.487 0.187 0.000 1.610 274 N HN 1.092 nan 8.380 nan 0.000 0.493 275 G N 0.662 109.501 108.800 0.065 0.000 2.770 275 G HA2 0.061 4.020 3.960 -0.001 0.000 0.686 275 G HA3 0.061 4.020 3.960 -0.001 0.000 0.686 275 G C -1.702 173.354 174.900 0.260 0.000 1.180 275 G CA -0.693 44.469 45.100 0.104 0.000 0.767 275 G HN 0.532 nan 8.290 nan 0.000 0.646 276 V N 3.565 123.557 119.914 0.131 0.000 2.971 276 V HA 0.777 4.897 4.120 -0.001 0.000 0.309 276 V C 0.091 176.243 176.094 0.096 0.000 1.130 276 V CA -1.214 61.153 62.300 0.111 0.000 0.964 276 V CB 2.088 33.940 31.823 0.047 0.000 1.029 276 V HN 0.872 nan 8.190 nan 0.000 0.427 277 M N 2.513 122.187 119.600 0.124 0.000 2.367 277 M HA 0.446 4.925 4.480 -0.001 0.000 0.339 277 M C 0.564 176.872 176.300 0.013 0.000 1.177 277 M CA -0.099 55.252 55.300 0.084 0.000 1.068 277 M CB 1.572 34.203 32.600 0.052 0.000 1.602 277 M HN 0.924 nan 8.290 nan 0.000 0.457 278 S N 2.032 117.744 115.700 0.020 0.000 2.589 278 S HA 0.396 4.866 4.470 -0.001 0.000 0.265 278 S C 0.045 174.673 174.600 0.045 0.000 1.342 278 S CA -0.712 57.506 58.200 0.030 0.000 1.005 278 S CB 0.439 63.794 63.200 0.259 0.000 0.909 278 S HN 0.462 nan 8.310 nan 0.000 0.555 279 L N 2.216 123.437 121.223 -0.004 0.000 2.483 279 L HA 0.366 4.706 4.340 -0.001 0.000 0.276 279 L C -2.013 174.925 176.870 0.113 0.000 1.213 279 L CA -1.679 53.184 54.840 0.039 0.000 0.843 279 L CB -0.821 41.171 42.059 -0.111 0.000 1.107 279 L HN 0.578 nan 8.230 nan 0.000 0.487 280 P HA 0.315 nan 4.420 nan 0.000 0.271 280 P C -1.082 176.251 177.300 0.055 0.000 1.216 280 P CA -0.339 62.840 63.100 0.132 0.000 0.776 280 P CB 0.693 32.450 31.700 0.096 0.000 0.881 281 R N 0.799 121.367 120.500 0.114 0.000 2.740 281 R HA 0.452 4.791 4.340 -0.001 0.000 0.282 281 R C -0.224 176.126 176.300 0.083 0.000 0.969 281 R CA -0.802 55.346 56.100 0.080 0.000 0.918 281 R CB 1.661 32.057 30.300 0.160 0.000 1.175 281 R HN 0.428 nan 8.270 nan 0.000 0.464 282 E N 2.429 122.665 120.200 0.060 0.000 2.174 282 E HA 0.226 4.576 4.350 -0.001 0.000 0.282 282 E C -0.982 175.721 176.600 0.171 0.000 0.992 282 E CA -0.737 55.716 56.400 0.089 0.000 0.803 282 E CB 0.754 30.471 29.700 0.030 0.000 1.090 282 E HN 0.184 nan 8.360 nan 0.000 0.396 283 L N 5.690 126.998 121.223 0.142 0.000 2.289 283 L HA 0.367 4.706 4.340 -0.001 0.000 0.285 283 L C -0.670 176.307 176.870 0.180 0.000 1.049 283 L CA -0.348 54.550 54.840 0.098 0.000 0.804 283 L CB 0.370 42.440 42.059 0.019 0.000 1.195 283 L HN 0.480 nan 8.230 nan 0.000 0.428 284 Y N 1.242 121.516 120.300 -0.043 0.000 2.655 284 Y HA 0.838 5.387 4.550 -0.001 0.000 0.336 284 Y C -1.362 174.514 175.900 -0.041 0.000 1.154 284 Y CA -1.616 56.463 58.100 -0.035 0.000 1.055 284 Y CB 1.167 39.611 38.460 -0.026 0.000 1.295 284 Y HN 0.091 nan 8.280 nan 0.000 0.465 285 V N 1.792 121.712 119.914 0.010 0.000 2.487 285 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 285 V C -0.965 175.140 176.094 0.019 0.000 1.028 285 V CA -0.575 61.684 62.300 -0.068 0.000 0.860 285 V CB 1.398 33.213 31.823 -0.013 0.000 0.991 285 V HN 0.829 nan 8.190 nan 0.000 0.427 286 E N 4.182 124.358 120.200 -0.039 0.000 2.304 286 E HA 0.366 4.716 4.350 -0.001 0.000 0.277 286 E C -0.600 176.006 176.600 0.009 0.000 0.898 286 E CA -0.617 55.804 56.400 0.034 0.000 0.764 286 E CB 1.132 30.897 29.700 0.109 0.000 1.216 286 E HN 0.704 nan 8.360 nan 0.000 0.419 287 N N 4.058 122.774 118.700 0.026 0.000 2.740 287 N HA -0.266 4.473 4.740 -0.001 0.000 0.248 287 N C -0.343 175.181 175.510 0.022 0.000 1.062 287 N CA 1.319 54.383 53.050 0.024 0.000 0.704 287 N CB -1.643 36.859 38.487 0.025 0.000 0.968 287 N HN 0.976 nan 8.380 nan 0.000 0.547 288 N N -1.212 117.500 118.700 0.021 0.000 2.714 288 N HA -0.249 4.490 4.740 -0.001 0.000 0.250 288 N C -0.843 174.684 175.510 0.029 0.000 1.117 288 N CA 1.221 54.287 53.050 0.027 0.000 0.719 288 N CB -0.270 38.238 38.487 0.035 0.000 1.081 288 N HN 0.624 nan 8.380 nan 0.000 0.557 289 E N 0.628 120.828 120.200 0.000 0.000 2.210 289 E HA 0.390 4.740 4.350 -0.001 0.000 0.266 289 E C -0.447 176.090 176.600 -0.105 0.000 0.883 289 E CA -0.577 55.817 56.400 -0.010 0.000 0.761 289 E CB 1.429 31.124 29.700 -0.009 0.000 1.156 289 E HN 0.160 nan 8.360 nan 0.000 0.412 290 L N 4.182 125.322 121.223 -0.139 0.000 2.418 290 L HA 0.256 4.596 4.340 -0.001 0.000 0.274 290 L C -0.533 176.119 176.870 -0.363 0.000 1.135 290 L CA 0.477 55.115 54.840 -0.337 0.000 0.870 290 L CB 0.234 41.894 42.059 -0.664 0.000 1.154 290 L HN 0.523 nan 8.230 nan 0.000 0.462 291 K N 3.334 123.434 120.400 -0.501 0.000 2.267 291 K HA 0.669 4.988 4.320 -0.001 0.000 0.246 291 K C -1.355 175.020 176.600 -0.375 0.000 0.954 291 K CA -0.793 55.178 56.287 -0.528 0.000 0.824 291 K CB 2.732 34.680 32.500 -0.920 0.000 1.167 291 K HN 0.280 nan 8.250 nan 0.000 0.431 292 V N 2.665 122.519 119.914 -0.099 0.000 2.525 292 V HA 0.367 4.486 4.120 -0.001 0.000 0.299 292 V C -0.801 175.435 176.094 0.237 0.000 1.034 292 V CA -0.839 61.509 62.300 0.080 0.000 0.863 292 V CB 1.435 33.298 31.823 0.067 0.000 0.999 292 V HN 0.815 nan 8.190 nan 0.000 0.423 293 K N 4.347 124.890 120.400 0.239 0.000 2.444 293 K HA 0.820 5.139 4.320 -0.001 0.000 0.252 293 K C -3.244 173.289 176.600 -0.112 0.000 0.993 293 K CA -2.290 54.075 56.287 0.130 0.000 0.847 293 K CB 2.555 35.148 32.500 0.155 0.000 1.340 293 K HN 0.287 nan 8.250 nan 0.000 0.446 294 P HA 0.007 nan 4.420 nan 0.000 0.271 294 P C -0.281 176.877 177.300 -0.236 0.000 1.216 294 P CA -0.549 62.251 63.100 -0.500 0.000 0.776 294 P CB 0.720 32.022 31.700 -0.664 0.000 0.881 295 V N 3.614 123.411 119.914 -0.196 0.000 2.788 295 V HA -0.100 4.020 4.120 -0.001 0.000 0.307 295 V C 1.391 177.384 176.094 -0.167 0.000 1.069 295 V CA 0.854 63.054 62.300 -0.166 0.000 1.173 295 V CB 0.017 31.736 31.823 -0.173 0.000 0.925 295 V HN 0.609 nan 8.190 nan 0.000 0.492 296 D N 3.297 123.604 120.400 -0.155 0.000 2.221 296 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 296 D C 1.835 178.049 176.300 -0.142 0.000 0.982 296 D CA 1.237 55.154 54.000 -0.138 0.000 0.857 296 D CB 0.168 40.889 40.800 -0.132 0.000 0.934 296 D HN 0.727 nan 8.370 nan 0.000 0.475 297 E N 0.098 120.196 120.200 -0.170 0.000 2.265 297 E HA -0.100 4.250 4.350 -0.001 0.000 0.196 297 E C 1.733 178.232 176.600 -0.168 0.000 0.996 297 E CA 0.062 56.356 56.400 -0.176 0.000 0.832 297 E CB -0.049 29.510 29.700 -0.235 0.000 0.756 297 E HN 0.110 nan 8.360 nan 0.000 0.491 298 L N 0.146 121.273 121.223 -0.160 0.000 2.353 298 L HA -0.102 4.238 4.340 -0.001 0.000 0.220 298 L C 1.671 178.485 176.870 -0.093 0.000 1.133 298 L CA 1.297 56.057 54.840 -0.134 0.000 0.798 298 L CB -0.707 41.274 42.059 -0.130 0.000 0.922 298 L HN 0.272 nan 8.230 nan 0.000 0.445 299 L N -0.956 120.203 121.223 -0.107 0.000 2.191 299 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 299 L C 2.514 179.294 176.870 -0.150 0.000 1.103 299 L CA 0.956 55.712 54.840 -0.141 0.000 0.769 299 L CB -0.756 41.215 42.059 -0.147 0.000 0.908 299 L HN 0.262 nan 8.230 nan 0.000 0.438 300 A N 0.067 122.817 122.820 -0.117 0.000 2.125 300 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 300 A C 2.179 179.722 177.584 -0.068 0.000 1.156 300 A CA 1.039 53.029 52.037 -0.078 0.000 0.671 300 A CB -0.520 18.461 19.000 -0.033 0.000 0.794 300 A HN 0.415 nan 8.150 nan 0.000 0.459 301 L N -0.438 120.714 121.223 -0.119 0.000 2.465 301 L HA -0.036 4.303 4.340 -0.001 0.000 0.224 301 L C 0.736 177.536 176.870 -0.116 0.000 1.145 301 L CA 0.131 54.889 54.840 -0.138 0.000 0.834 301 L CB -0.248 41.668 42.059 -0.238 0.000 0.944 301 L HN 0.280 nan 8.230 nan 0.000 0.451 302 R N 1.678 122.093 120.500 -0.141 0.000 2.316 302 R HA 0.026 4.365 4.340 -0.001 0.000 0.314 302 R C 0.815 177.077 176.300 -0.063 0.000 1.069 302 R CA 0.070 56.082 56.100 -0.148 0.000 0.959 302 R CB 0.474 30.516 30.300 -0.430 0.000 0.987 302 R HN 0.194 nan 8.270 nan 0.000 0.446 303 K N 1.463 121.877 120.400 0.024 0.000 2.438 303 K HA 0.171 4.490 4.320 -0.001 0.000 0.206 303 K C -0.096 176.549 176.600 0.076 0.000 1.081 303 K CA -0.367 55.942 56.287 0.037 0.000 1.053 303 K CB 0.767 33.285 32.500 0.031 0.000 0.908 303 K HN 0.292 nan 8.250 nan 0.000 0.556 304 R N 1.246 121.833 120.500 0.146 0.000 3.971 304 R HA 0.108 4.448 4.340 -0.001 0.000 0.243 304 R C -2.144 174.275 176.300 0.198 0.000 1.054 304 R CA -0.343 55.842 56.100 0.142 0.000 1.243 304 R CB 0.798 31.146 30.300 0.079 0.000 1.244 304 R HN 0.128 nan 8.270 nan 0.000 0.547 305 K N 3.433 123.922 120.400 0.149 0.000 2.349 305 K HA 0.184 4.504 4.320 -0.001 0.000 0.289 305 K C 0.760 177.303 176.600 -0.095 0.000 1.064 305 K CA 0.194 56.425 56.287 -0.093 0.000 0.947 305 K CB 0.663 33.072 32.500 -0.153 0.000 1.007 305 K HN 0.483 nan 8.250 nan 0.000 0.478 306 V N 2.650 122.495 119.914 -0.115 0.000 3.644 306 V HA 0.365 4.484 4.120 -0.001 0.000 0.267 306 V C -0.161 175.933 176.094 -0.000 0.000 1.277 306 V CA -0.014 62.255 62.300 -0.051 0.000 1.096 306 V CB -0.427 31.370 31.823 -0.043 0.000 0.828 306 V HN 0.622 nan 8.190 nan 0.000 0.446 307 F N 1.343 121.132 119.950 -0.269 0.000 2.650 307 F HA 0.682 5.208 4.527 -0.001 0.000 0.310 307 F C -1.119 174.492 175.800 -0.315 0.000 1.112 307 F CA -0.598 57.235 58.000 -0.279 0.000 0.986 307 F CB 1.716 40.542 39.000 -0.290 0.000 1.285 307 F HN 0.368 nan 8.300 nan 0.000 0.440 308 E N 3.022 122.577 120.200 -1.076 0.000 2.390 308 E HA 0.629 4.979 4.350 -0.001 0.000 0.277 308 E C -2.048 173.888 176.600 -1.106 0.000 0.939 308 E CA -0.808 55.068 56.400 -0.872 0.000 0.769 308 E CB 2.625 32.048 29.700 -0.461 0.000 1.251 308 E HN 0.654 nan 8.360 nan 0.000 0.450 309 T N 0.235 114.383 114.554 -0.677 0.000 2.932 309 T HA 0.619 4.968 4.350 -0.001 0.000 0.318 309 T C -1.086 173.490 174.700 -0.206 0.000 1.265 309 T CA 0.175 61.987 62.100 -0.480 0.000 1.036 309 T CB 1.565 70.127 68.868 -0.509 0.000 1.209 309 T HN 0.654 nan 8.240 nan 0.000 0.484 310 A N 3.336 126.081 122.820 -0.125 0.000 2.535 310 A HA 0.539 4.859 4.320 -0.001 0.000 0.273 310 A C 0.321 177.909 177.584 0.007 0.000 1.267 310 A CA -0.141 51.869 52.037 -0.046 0.000 0.940 310 A CB 0.063 19.035 19.000 -0.047 0.000 1.101 310 A HN 0.613 nan 8.150 nan 0.000 0.521 311 K N -0.011 120.411 120.400 0.037 0.000 2.426 311 K HA 0.546 4.865 4.320 -0.001 0.000 0.251 311 K C -0.570 176.142 176.600 0.186 0.000 0.941 311 K CA -0.572 55.775 56.287 0.099 0.000 0.808 311 K CB 2.011 34.584 32.500 0.121 0.000 1.265 311 K HN 0.144 nan 8.250 nan 0.000 0.432 312 S N 0.363 116.151 115.700 0.148 0.000 2.584 312 S HA 0.609 5.078 4.470 -0.001 0.000 0.270 312 S C 0.240 174.935 174.600 0.158 0.000 1.346 312 S CA 0.108 58.398 58.200 0.149 0.000 1.018 312 S CB 1.023 64.260 63.200 0.063 0.000 0.899 312 S HN 0.839 nan 8.310 nan 0.000 0.542 313 G N 0.342 109.164 108.800 0.036 0.000 2.337 313 G HA2 0.370 4.329 3.960 -0.001 0.000 0.298 313 G HA3 0.370 4.329 3.960 -0.001 0.000 0.298 313 G C -1.480 173.000 174.900 -0.701 0.000 1.335 313 G CA -0.852 44.039 45.100 -0.348 0.000 0.875 313 G HN 0.635 nan 8.290 nan 0.000 0.579 314 T N 0.794 114.787 114.554 -0.934 0.000 2.786 314 T HA 0.709 5.058 4.350 -0.001 0.000 0.283 314 T C -1.174 172.990 174.700 -0.893 0.000 0.992 314 T CA -0.017 61.672 62.100 -0.685 0.000 0.954 314 T CB 0.575 69.238 68.868 -0.342 0.000 0.934 314 T HN 0.416 nan 8.240 nan 0.000 0.440 315 F N 1.904 121.785 119.950 -0.115 0.000 2.563 315 F HA 0.623 5.150 4.527 -0.001 0.000 0.316 315 F C -0.336 175.324 175.800 -0.233 0.000 1.076 315 F CA -1.352 56.545 58.000 -0.173 0.000 0.921 315 F CB 1.311 40.114 39.000 -0.327 0.000 1.209 315 F HN 0.288 nan 8.300 nan 0.000 0.462 316 L N 3.698 124.933 121.223 0.019 0.000 2.276 316 L HA 0.520 4.859 4.340 -0.001 0.000 0.286 316 L C -0.936 175.865 176.870 -0.116 0.000 1.061 316 L CA -0.078 54.734 54.840 -0.047 0.000 0.807 316 L CB 0.433 42.486 42.059 -0.009 0.000 1.177 316 L HN 0.481 nan 8.230 nan 0.000 0.429 317 L N 3.958 125.073 121.223 -0.180 0.000 2.325 317 L HA 0.314 4.653 4.340 -0.001 0.000 0.279 317 L C -0.054 176.752 176.870 -0.107 0.000 1.054 317 L CA -0.638 54.062 54.840 -0.234 0.000 0.804 317 L CB 1.141 42.999 42.059 -0.336 0.000 1.200 317 L HN 0.545 nan 8.230 nan 0.000 0.436 318 D N 2.973 123.330 120.400 -0.071 0.000 2.713 318 D HA 0.261 4.900 4.640 -0.001 0.000 0.229 318 D C -0.681 175.604 176.300 -0.025 0.000 1.136 318 D CA -0.081 53.904 54.000 -0.026 0.000 1.010 318 D CB 0.039 40.838 40.800 -0.002 0.000 1.084 318 D HN 0.235 nan 8.370 nan 0.000 0.495 319 V N -0.824 119.079 119.914 -0.019 0.000 2.735 319 V HA 0.536 4.656 4.120 -0.001 0.000 0.310 319 V C 0.665 176.797 176.094 0.063 0.000 1.061 319 V CA -0.832 61.485 62.300 0.028 0.000 0.913 319 V CB 2.301 34.152 31.823 0.046 0.000 1.005 319 V HN -0.016 nan 8.190 nan 0.000 0.428 320 K N 1.315 121.762 120.400 0.077 0.000 2.355 320 K HA 0.304 4.624 4.320 -0.001 0.000 0.198 320 K C 0.166 176.813 176.600 0.079 0.000 1.039 320 K CA 0.244 56.572 56.287 0.068 0.000 1.075 320 K CB 0.474 33.005 32.500 0.053 0.000 0.870 320 K HN 0.961 nan 8.250 nan 0.000 0.540 321 E N -0.280 119.987 120.200 0.111 0.000 2.445 321 E HA 0.197 4.546 4.350 -0.001 0.000 0.279 321 E C -1.180 175.498 176.600 0.130 0.000 1.018 321 E CA -0.837 55.619 56.400 0.094 0.000 0.816 321 E CB 0.382 30.124 29.700 0.070 0.000 1.356 321 E HN -0.228 nan 8.360 nan 0.000 0.462 322 N N 0.657 119.373 118.700 0.028 0.000 2.895 322 N HA 0.141 4.881 4.740 -0.001 0.000 0.277 322 N C -1.027 174.434 175.510 -0.081 0.000 1.185 322 N CA 0.118 53.110 53.050 -0.098 0.000 1.106 322 N CB 0.238 38.591 38.487 -0.224 0.000 1.422 322 N HN 0.384 nan 8.380 nan 0.000 0.521 323 S N 2.183 117.909 115.700 0.042 0.000 2.413 323 S HA 0.347 4.816 4.470 -0.001 0.000 0.170 323 S C -1.566 173.195 174.600 0.268 0.000 1.294 323 S CA -0.703 57.615 58.200 0.197 0.000 1.201 323 S CB -0.387 62.945 63.200 0.220 0.000 1.328 323 S HN 0.435 nan 8.310 nan 0.000 0.418 324 Y N -0.177 120.232 120.300 0.182 0.000 2.677 324 Y HA 0.723 5.272 4.550 -0.001 0.000 0.334 324 Y C -1.254 174.688 175.900 0.069 0.000 1.196 324 Y CA -1.147 57.012 58.100 0.098 0.000 1.059 324 Y CB 0.636 39.141 38.460 0.076 0.000 1.315 324 Y HN 0.315 nan 8.280 nan 0.000 0.455 325 E N 2.159 122.535 120.200 0.292 0.000 2.199 325 E HA 0.595 4.944 4.350 -0.001 0.000 0.265 325 E C -1.604 175.090 176.600 0.157 0.000 0.882 325 E CA -0.838 55.586 56.400 0.040 0.000 0.759 325 E CB 1.481 31.098 29.700 -0.138 0.000 1.148 325 E HN 0.727 nan 8.360 nan 0.000 0.412 326 I N 4.221 124.855 120.570 0.106 0.000 2.331 326 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 326 I C -0.584 175.589 176.117 0.094 0.000 0.998 326 I CA -0.898 60.477 61.300 0.125 0.000 1.267 326 I CB 1.571 39.683 38.000 0.187 0.000 1.386 326 I HN 0.265 nan 8.210 nan 0.000 0.476 327 V N 5.994 125.976 119.914 0.114 0.000 2.409 327 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 327 V C -0.525 175.650 176.094 0.134 0.000 1.020 327 V CA -0.515 61.866 62.300 0.135 0.000 0.848 327 V CB 1.650 33.583 31.823 0.183 0.000 0.990 327 V HN 0.875 nan 8.190 nan 0.000 0.430 328 C N 5.030 124.439 119.300 0.180 0.000 2.381 328 C HA 0.715 5.174 4.460 -0.001 0.000 0.328 328 C C -0.359 174.806 174.990 0.291 0.000 1.190 328 C CA -0.342 58.806 59.018 0.216 0.000 1.369 328 C CB 0.695 28.573 27.740 0.230 0.000 2.029 328 C HN 0.999 nan 8.230 nan 0.000 0.448 329 E N 4.246 124.583 120.200 0.228 0.000 2.179 329 E HA 0.813 5.162 4.350 -0.001 0.000 0.275 329 E C -0.657 176.113 176.600 0.283 0.000 0.945 329 E CA -0.123 56.383 56.400 0.176 0.000 0.792 329 E CB 1.308 31.043 29.700 0.059 0.000 1.125 329 E HN 0.617 nan 8.360 nan 0.000 0.397 330 F N -0.843 119.133 119.950 0.043 0.000 2.719 330 F HA 0.649 5.176 4.527 -0.001 0.000 0.309 330 F C -0.934 174.895 175.800 0.048 0.000 1.138 330 F CA -1.186 56.844 58.000 0.049 0.000 0.943 330 F CB 0.935 39.975 39.000 0.068 0.000 1.304 330 F HN 0.296 nan 8.300 nan 0.000 0.445 331 S N 0.801 116.605 115.700 0.174 0.000 2.593 331 S HA 0.873 5.342 4.470 -0.001 0.000 0.297 331 S C 0.281 175.023 174.600 0.236 0.000 1.112 331 S CA -0.165 58.080 58.200 0.076 0.000 1.043 331 S CB 1.016 64.248 63.200 0.053 0.000 1.054 331 S HN 2.524 nan 8.310 nan 0.000 0.516 332 G N 2.172 111.070 108.800 0.163 0.000 2.561 332 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.289 332 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.289 332 G C -0.453 174.631 174.900 0.308 0.000 1.169 332 G CA 0.312 45.524 45.100 0.186 0.000 0.980 332 G HN 0.936 nan 8.290 nan 0.000 0.550 333 E N -0.190 120.135 120.200 0.207 0.000 2.250 333 E HA 0.723 5.072 4.350 -0.001 0.000 0.265 333 E C -0.216 176.404 176.600 0.034 0.000 1.033 333 E CA -0.424 56.056 56.400 0.134 0.000 0.888 333 E CB 2.298 32.027 29.700 0.049 0.000 1.151 333 E HN 0.580 nan 8.360 nan 0.000 0.412 334 I N 0.391 120.877 120.570 -0.140 0.000 2.918 334 I HA 0.210 4.379 4.170 -0.001 0.000 0.301 334 I C -1.691 174.284 176.117 -0.237 0.000 1.312 334 I CA -0.448 60.666 61.300 -0.311 0.000 1.007 334 I CB 2.297 39.781 38.000 -0.860 0.000 1.281 334 I HN 0.525 nan 8.210 nan 0.000 0.440 335 E N 6.122 126.205 120.200 -0.194 0.000 2.218 335 E HA 0.471 4.820 4.350 -0.001 0.000 0.263 335 E C -2.076 174.435 176.600 -0.148 0.000 0.879 335 E CA -0.740 55.559 56.400 -0.168 0.000 0.762 335 E CB 2.091 31.718 29.700 -0.122 0.000 1.166 335 E HN 0.459 nan 8.360 nan 0.000 0.415 336 L N 4.772 125.905 121.223 -0.150 0.000 2.356 336 L HA 0.547 4.887 4.340 -0.001 0.000 0.277 336 L C -1.353 175.478 176.870 -0.065 0.000 0.996 336 L CA -0.342 54.449 54.840 -0.082 0.000 0.822 336 L CB 1.295 43.321 42.059 -0.054 0.000 1.256 336 L HN 0.534 nan 8.230 nan 0.000 0.413 337 R N 6.545 127.021 120.500 -0.041 0.000 2.562 337 R HA 0.760 5.099 4.340 -0.001 0.000 0.298 337 R C -0.976 175.313 176.300 -0.019 0.000 0.961 337 R CA -0.762 55.307 56.100 -0.052 0.000 0.881 337 R CB 2.014 32.263 30.300 -0.086 0.000 1.159 337 R HN 0.766 nan 8.270 nan 0.000 0.450 338 M N 0.071 119.660 119.600 -0.018 0.000 2.395 338 M HA 0.833 5.313 4.480 -0.001 0.000 0.307 338 M C -0.416 175.679 176.300 -0.342 0.000 1.091 338 M CA -0.659 54.639 55.300 -0.003 0.000 0.919 338 M CB 2.516 35.258 32.600 0.237 0.000 1.662 338 M HN 0.751 nan 8.290 nan 0.000 0.440 339 G N 2.422 110.974 108.800 -0.412 0.000 2.356 339 G HA2 0.445 4.404 3.960 -0.001 0.000 0.281 339 G HA3 0.445 4.404 3.960 -0.001 0.000 0.281 339 G C -2.066 172.658 174.900 -0.294 0.000 1.246 339 G CA -0.312 44.314 45.100 -0.790 0.000 0.889 339 G HN 1.039 nan 8.290 nan 0.000 0.486 340 N N -1.692 116.879 118.700 -0.215 0.000 3.479 340 N HA 0.365 5.104 4.740 -0.001 0.000 0.336 340 N C 0.514 175.986 175.510 -0.064 0.000 1.623 340 N CA -0.270 52.744 53.050 -0.059 0.000 0.759 340 N CB 0.677 39.186 38.487 0.037 0.000 2.016 340 N HN 0.456 nan 8.380 nan 0.000 0.637 341 E N -0.635 119.548 120.200 -0.028 0.000 2.268 341 E HA -0.020 4.329 4.350 -0.001 0.000 0.195 341 E C 0.365 176.947 176.600 -0.029 0.000 0.995 341 E CA 1.258 57.640 56.400 -0.030 0.000 0.836 341 E CB -0.077 29.613 29.700 -0.016 0.000 0.763 341 E HN 0.492 nan 8.360 nan 0.000 0.491 342 S N -0.412 115.277 115.700 -0.018 0.000 2.520 342 S HA 0.110 4.580 4.470 -0.001 0.000 0.219 342 S C 0.102 174.692 174.600 -0.017 0.000 1.028 342 S CA -0.067 58.128 58.200 -0.009 0.000 0.921 342 S CB 0.663 63.872 63.200 0.016 0.000 0.844 342 S HN 0.126 nan 8.310 nan 0.000 0.495 343 E N 0.564 120.738 120.200 -0.044 0.000 2.369 343 E HA 0.668 5.017 4.350 -0.001 0.000 0.270 343 E C -1.000 175.460 176.600 -0.234 0.000 0.909 343 E CA -0.617 55.747 56.400 -0.059 0.000 0.775 343 E CB 2.201 31.951 29.700 0.084 0.000 1.270 343 E HN 0.046 nan 8.360 nan 0.000 0.445 344 E N 0.664 120.728 120.200 -0.226 0.000 2.363 344 E HA 0.370 4.719 4.350 -0.001 0.000 0.281 344 E C -1.915 174.589 176.600 -0.161 0.000 0.953 344 E CA -0.526 55.702 56.400 -0.288 0.000 0.778 344 E CB 2.221 31.820 29.700 -0.168 0.000 1.220 344 E HN 0.174 nan 8.360 nan 0.000 0.431 345 V N 3.138 122.971 119.914 -0.134 0.000 2.604 345 V HA 0.540 4.659 4.120 -0.001 0.000 0.305 345 V C -0.678 175.382 176.094 -0.058 0.000 1.043 345 V CA -0.709 61.577 62.300 -0.024 0.000 0.888 345 V CB 1.831 33.748 31.823 0.157 0.000 0.995 345 V HN 0.460 nan 8.190 nan 0.000 0.429 346 V N 5.858 125.689 119.914 -0.138 0.000 2.588 346 V HA 0.564 4.683 4.120 -0.001 0.000 0.304 346 V C -0.495 175.413 176.094 -0.310 0.000 1.042 346 V CA -0.542 61.651 62.300 -0.178 0.000 0.877 346 V CB 2.032 33.760 31.823 -0.158 0.000 0.996 346 V HN 0.767 nan 8.190 nan 0.000 0.425 347 I N 4.661 125.018 120.570 -0.354 0.000 2.465 347 I HA 0.739 4.908 4.170 -0.001 0.000 0.291 347 I C -0.228 175.683 176.117 -0.344 0.000 1.014 347 I CA 0.002 61.005 61.300 -0.496 0.000 1.093 347 I CB 2.053 39.575 38.000 -0.797 0.000 1.267 347 I HN 0.839 nan 8.210 nan 0.000 0.431 348 T N 3.292 117.652 114.554 -0.324 0.000 2.848 348 T HA 0.400 4.749 4.350 -0.001 0.000 0.285 348 T C -0.718 173.839 174.700 -0.239 0.000 0.995 348 T CA -0.898 61.056 62.100 -0.245 0.000 0.970 348 T CB 1.687 70.444 68.868 -0.185 0.000 0.976 348 T HN 0.602 nan 8.240 nan 0.000 0.441 349 K N 2.163 122.449 120.400 -0.191 0.000 2.281 349 K HA 0.480 4.800 4.320 -0.001 0.000 0.272 349 K C -0.790 175.775 176.600 -0.059 0.000 1.048 349 K CA -0.439 55.779 56.287 -0.115 0.000 0.898 349 K CB 0.913 33.432 32.500 0.031 0.000 1.128 349 K HN 0.679 nan 8.250 nan 0.000 0.460 350 S N 4.754 120.416 115.700 -0.064 0.000 2.659 350 S HA 0.352 4.821 4.470 -0.001 0.000 0.312 350 S C 0.307 174.895 174.600 -0.019 0.000 1.114 350 S CA -0.595 57.583 58.200 -0.038 0.000 1.063 350 S CB 0.511 63.679 63.200 -0.052 0.000 0.996 350 S HN 0.876 nan 8.310 nan 0.000 0.478 351 R N 3.429 123.932 120.500 0.004 0.000 3.836 351 R HA -0.239 4.100 4.340 -0.001 0.000 0.376 351 R C 0.444 176.754 176.300 0.016 0.000 0.342 351 R CA 2.567 58.676 56.100 0.014 0.000 1.185 351 R CB -1.699 28.605 30.300 0.007 0.000 0.886 351 R HN 0.764 nan 8.270 nan 0.000 0.568 352 D N 1.193 121.595 120.400 0.003 0.000 2.369 352 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 352 D C -0.508 175.779 176.300 -0.021 0.000 1.077 352 D CA 0.266 54.269 54.000 0.004 0.000 0.842 352 D CB 0.458 41.264 40.800 0.009 0.000 0.947 352 D HN 0.131 nan 8.370 nan 0.000 0.509 353 E N 0.613 120.786 120.200 -0.046 0.000 2.222 353 E HA 0.263 4.612 4.350 -0.001 0.000 0.267 353 E C -0.934 175.578 176.600 -0.147 0.000 0.884 353 E CA -0.713 55.642 56.400 -0.075 0.000 0.764 353 E CB 2.415 32.084 29.700 -0.052 0.000 1.169 353 E HN 0.101 nan 8.360 nan 0.000 0.413 354 L N 4.592 125.690 121.223 -0.208 0.000 2.265 354 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 354 L C -0.566 176.113 176.870 -0.319 0.000 1.033 354 L CA -0.819 53.814 54.840 -0.345 0.000 0.814 354 L CB 0.668 42.437 42.059 -0.484 0.000 1.203 354 L HN 0.523 nan 8.230 nan 0.000 0.423 355 I N 4.918 125.286 120.570 -0.335 0.000 2.465 355 I HA 0.526 4.695 4.170 -0.001 0.000 0.291 355 I C -1.248 174.622 176.117 -0.412 0.000 1.014 355 I CA -0.327 60.799 61.300 -0.289 0.000 1.093 355 I CB 2.008 39.919 38.000 -0.148 0.000 1.267 355 I HN 0.179 nan 8.210 nan 0.000 0.431 356 V N 6.026 125.695 119.914 -0.408 0.000 2.459 356 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 356 V C -0.916 174.993 176.094 -0.308 0.000 1.029 356 V CA -0.336 61.684 62.300 -0.467 0.000 0.874 356 V CB 1.477 32.975 31.823 -0.542 0.000 0.985 356 V HN 0.797 nan 8.190 nan 0.000 0.438 357 D N 2.961 123.165 120.400 -0.326 0.000 2.471 357 D HA 0.322 4.962 4.640 -0.001 0.000 0.245 357 D C 0.676 176.827 176.300 -0.249 0.000 1.116 357 D CA -0.223 53.646 54.000 -0.219 0.000 0.853 357 D CB 2.051 42.760 40.800 -0.152 0.000 1.123 357 D HN 0.651 nan 8.370 nan 0.000 0.540 358 T N -0.549 113.849 114.554 -0.260 0.000 3.176 358 T HA 0.027 4.377 4.350 -0.001 0.000 0.263 358 T C 1.529 176.197 174.700 -0.053 0.000 1.021 358 T CA 0.364 62.358 62.100 -0.177 0.000 0.905 358 T CB -0.191 68.530 68.868 -0.245 0.000 1.057 358 T HN 0.317 nan 8.240 nan 0.000 0.558 359 T N 0.287 114.818 114.554 -0.040 0.000 2.881 359 T HA -0.038 4.312 4.350 -0.001 0.000 0.270 359 T C 1.467 176.170 174.700 0.006 0.000 1.068 359 T CA 0.547 62.646 62.100 -0.001 0.000 1.131 359 T CB -0.264 68.602 68.868 -0.004 0.000 0.871 359 T HN 0.219 nan 8.240 nan 0.000 0.479 360 R N 1.345 121.839 120.500 -0.009 0.000 2.633 360 R HA 0.404 4.743 4.340 -0.001 0.000 0.348 360 R C 2.057 178.370 176.300 0.020 0.000 1.100 360 R CA 0.185 56.284 56.100 -0.001 0.000 1.068 360 R CB -0.581 29.702 30.300 -0.029 0.000 1.351 360 R HN 0.655 nan 8.270 nan 0.000 0.575 361 S N -1.954 113.777 115.700 0.053 0.000 2.436 361 S HA 0.263 4.732 4.470 -0.001 0.000 0.228 361 S C 1.057 175.776 174.600 0.197 0.000 1.014 361 S CA 0.583 58.867 58.200 0.141 0.000 0.950 361 S CB 0.345 63.611 63.200 0.110 0.000 0.784 361 S HN 0.379 nan 8.310 nan 0.000 0.504 362 G N -0.162 108.717 108.800 0.132 0.000 2.344 362 G HA2 0.256 4.215 3.960 -0.001 0.000 0.282 362 G HA3 0.256 4.215 3.960 -0.001 0.000 0.282 362 G C -0.010 174.964 174.900 0.123 0.000 1.281 362 G CA -0.180 45.009 45.100 0.149 0.000 0.877 362 G HN 0.353 nan 8.290 nan 0.000 0.494 363 V N 1.034 121.036 119.914 0.146 0.000 3.141 363 V HA 0.115 4.235 4.120 -0.001 0.000 0.265 363 V C 2.326 178.469 176.094 0.082 0.000 1.126 363 V CA 2.842 65.210 62.300 0.114 0.000 1.141 363 V CB -0.114 31.793 31.823 0.141 0.000 0.743 363 V HN 1.262 nan 8.190 nan 0.000 0.492 364 S N -1.229 114.534 115.700 0.104 0.000 2.540 364 S HA 0.410 4.879 4.470 -0.001 0.000 0.218 364 S C 1.205 175.887 174.600 0.136 0.000 0.977 364 S CA 0.514 58.795 58.200 0.135 0.000 0.918 364 S CB 0.239 63.598 63.200 0.265 0.000 0.806 364 S HN 1.225 nan 8.310 nan 0.000 0.496 365 G N 0.732 109.593 108.800 0.101 0.000 2.564 365 G HA2 0.224 4.184 3.960 -0.001 0.000 0.273 365 G HA3 0.224 4.184 3.960 -0.001 0.000 0.273 365 G C 0.225 175.181 174.900 0.093 0.000 1.242 365 G CA -0.270 44.879 45.100 0.082 0.000 0.951 365 G HN 1.752 nan 8.290 nan 0.000 0.564 366 G N -2.330 106.522 108.800 0.087 0.000 2.393 366 G HA2 0.646 4.606 3.960 -0.001 0.000 0.264 366 G HA3 0.646 4.606 3.960 -0.001 0.000 0.264 366 G C -1.156 173.804 174.900 0.099 0.000 1.221 366 G CA 0.551 45.714 45.100 0.105 0.000 0.912 366 G HN 1.181 nan 8.290 nan 0.000 0.483 367 E N -1.658 118.609 120.200 0.112 0.000 2.458 367 E HA 0.569 4.918 4.350 -0.001 0.000 0.278 367 E C -1.528 175.130 176.600 0.096 0.000 1.004 367 E CA -0.892 55.581 56.400 0.121 0.000 0.823 367 E CB 2.778 32.586 29.700 0.180 0.000 1.396 367 E HN 0.311 nan 8.360 nan 0.000 0.463 368 V N 1.794 121.765 119.914 0.096 0.000 2.398 368 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 368 V C -0.239 175.955 176.094 0.167 0.000 1.026 368 V CA -0.668 61.679 62.300 0.078 0.000 0.868 368 V CB 1.106 32.948 31.823 0.031 0.000 0.982 368 V HN 0.461 nan 8.190 nan 0.000 0.443 369 R N 3.861 124.505 120.500 0.241 0.000 2.750 369 R HA 0.698 5.038 4.340 -0.001 0.000 0.281 369 R C -1.038 175.454 176.300 0.321 0.000 0.972 369 R CA -0.840 55.467 56.100 0.345 0.000 0.912 369 R CB 2.786 33.423 30.300 0.561 0.000 1.187 369 R HN 0.865 nan 8.270 nan 0.000 0.464 370 K N -0.444 120.143 120.400 0.313 0.000 2.508 370 K HA 0.664 4.983 4.320 -0.001 0.000 0.260 370 K C -0.882 175.876 176.600 0.263 0.000 0.949 370 K CA -0.883 55.539 56.287 0.225 0.000 0.834 370 K CB 2.457 35.006 32.500 0.082 0.000 1.365 370 K HN 0.373 nan 8.250 nan 0.000 0.437 371 S N 0.553 116.371 115.700 0.197 0.000 2.536 371 S HA 0.387 4.856 4.470 -0.001 0.000 0.271 371 S C -1.128 173.473 174.600 0.001 0.000 1.134 371 S CA -0.675 57.567 58.200 0.071 0.000 0.897 371 S CB 1.623 64.732 63.200 -0.150 0.000 1.094 371 S HN 0.689 nan 8.310 nan 0.000 0.473 372 T N 0.911 115.466 114.554 0.003 0.000 2.919 372 T HA 0.637 4.986 4.350 -0.001 0.000 0.302 372 T C -0.118 174.574 174.700 -0.013 0.000 1.031 372 T CA -0.373 61.725 62.100 -0.003 0.000 1.127 372 T CB 0.657 69.537 68.868 0.020 0.000 0.952 372 T HN 0.382 nan 8.240 nan 0.000 0.540 373 V N 1.876 121.782 119.914 -0.013 0.000 3.078 373 V HA 0.471 4.591 4.120 -0.001 0.000 0.311 373 V C -0.241 175.903 176.094 0.082 0.000 1.138 373 V CA -1.115 61.199 62.300 0.024 0.000 1.007 373 V CB 2.156 33.916 31.823 -0.105 0.000 1.045 373 V HN 1.078 nan 8.190 nan 0.000 0.432 374 E N 1.997 122.283 120.200 0.142 0.000 2.200 374 E HA 0.190 4.539 4.350 -0.001 0.000 0.283 374 E C -0.867 175.835 176.600 0.169 0.000 1.015 374 E CA -0.577 55.898 56.400 0.126 0.000 0.819 374 E CB 0.938 30.698 29.700 0.100 0.000 1.081 374 E HN 0.635 nan 8.360 nan 0.000 0.397 375 D N 3.547 124.021 120.400 0.123 0.000 2.414 375 D HA 0.058 4.697 4.640 -0.001 0.000 0.242 375 D C -0.586 175.751 176.300 0.061 0.000 1.129 375 D CA 0.573 54.642 54.000 0.115 0.000 0.885 375 D CB 0.985 41.833 40.800 0.080 0.000 1.198 375 D HN 0.467 nan 8.370 nan 0.000 0.437 376 E N 0.251 120.461 120.200 0.016 0.000 2.263 376 E HA 0.500 4.850 4.350 -0.001 0.000 0.264 376 E C 0.345 176.909 176.600 -0.060 0.000 0.923 376 E CA -0.831 55.545 56.400 -0.040 0.000 0.802 376 E CB 1.737 31.376 29.700 -0.101 0.000 1.228 376 E HN 0.392 nan 8.360 nan 0.000 0.417 377 A N 1.452 124.241 122.820 -0.052 0.000 1.865 377 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 377 A C 0.937 178.468 177.584 -0.088 0.000 1.191 377 A CA 1.809 53.818 52.037 -0.048 0.000 0.623 377 A CB -0.607 18.373 19.000 -0.033 0.000 0.826 377 A HN 0.592 nan 8.150 nan 0.000 0.444 378 T N -0.531 113.951 114.554 -0.119 0.000 2.758 378 T HA 0.564 4.914 4.350 -0.001 0.000 0.285 378 T C -0.609 173.917 174.700 -0.290 0.000 0.981 378 T CA -1.027 60.965 62.100 -0.181 0.000 0.965 378 T CB 1.195 69.990 68.868 -0.120 0.000 0.927 378 T HN 0.220 nan 8.240 nan 0.000 0.448 379 N N 2.540 120.927 118.700 -0.521 0.000 2.466 379 N HA 0.523 5.263 4.740 -0.001 0.000 0.294 379 N C -0.367 174.775 175.510 -0.614 0.000 1.129 379 N CA -0.729 51.882 53.050 -0.730 0.000 0.931 379 N CB 1.739 39.563 38.487 -1.105 0.000 1.193 379 N HN 0.546 nan 8.380 nan 0.000 0.500 380 R N 0.742 120.979 120.500 -0.438 0.000 2.575 380 R HA 0.558 4.897 4.340 -0.001 0.000 0.293 380 R C -0.734 175.642 176.300 0.126 0.000 0.983 380 R CA -0.526 55.526 56.100 -0.081 0.000 0.887 380 R CB 1.765 32.023 30.300 -0.072 0.000 1.184 380 R HN 0.484 nan 8.270 nan 0.000 0.445 381 I N 2.359 123.151 120.570 0.370 0.000 2.433 381 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 381 I C -0.161 176.161 176.117 0.341 0.000 1.001 381 I CA -0.686 60.880 61.300 0.443 0.000 1.119 381 I CB 1.914 40.209 38.000 0.492 0.000 1.289 381 I HN 0.322 nan 8.210 nan 0.000 0.438 382 R N 4.605 125.335 120.500 0.383 0.000 2.409 382 R HA 0.749 5.089 4.340 -0.001 0.000 0.313 382 R C -1.090 175.410 176.300 0.334 0.000 0.953 382 R CA -0.533 55.733 56.100 0.276 0.000 0.849 382 R CB 1.897 32.357 30.300 0.267 0.000 1.171 382 R HN 0.734 nan 8.270 nan 0.000 0.458 383 A N 4.302 127.186 122.820 0.106 0.000 2.331 383 A HA 0.615 4.935 4.320 -0.001 0.000 0.320 383 A C -1.220 176.243 177.584 -0.202 0.000 1.138 383 A CA -0.492 51.525 52.037 -0.034 0.000 0.790 383 A CB 0.550 19.543 19.000 -0.011 0.000 1.206 383 A HN 0.620 nan 8.150 nan 0.000 0.470 384 F N 2.341 122.317 119.950 0.044 0.000 2.375 384 F HA 0.472 4.998 4.527 -0.001 0.000 0.361 384 F C -0.124 175.707 175.800 0.053 0.000 1.117 384 F CA -0.576 57.516 58.000 0.153 0.000 1.037 384 F CB 1.815 41.016 39.000 0.334 0.000 1.192 384 F HN 0.455 nan 8.300 nan 0.000 0.452 385 L N 4.383 125.669 121.223 0.104 0.000 2.282 385 L HA 0.559 4.898 4.340 -0.001 0.000 0.288 385 L C -0.722 176.154 176.870 0.009 0.000 1.033 385 L CA 0.195 54.963 54.840 -0.119 0.000 0.807 385 L CB 0.663 42.392 42.059 -0.551 0.000 1.209 385 L HN 0.517 nan 8.230 nan 0.000 0.423 386 D N 1.286 121.647 120.400 -0.064 0.000 2.687 386 D HA 0.379 5.018 4.640 -0.001 0.000 0.264 386 D C 0.745 176.922 176.300 -0.204 0.000 1.091 386 D CA -0.269 53.598 54.000 -0.223 0.000 1.123 386 D CB 2.298 42.694 40.800 -0.674 0.000 1.407 386 D HN 0.506 nan 8.370 nan 0.000 0.591 387 S N -0.604 114.981 115.700 -0.190 0.000 2.400 387 S HA -0.122 4.348 4.470 -0.001 0.000 0.232 387 S C 1.480 176.062 174.600 -0.029 0.000 1.025 387 S CA 1.379 59.526 58.200 -0.088 0.000 0.993 387 S CB -0.392 62.777 63.200 -0.051 0.000 0.808 387 S HN 0.591 nan 8.310 nan 0.000 0.478 388 C N 0.802 120.029 119.300 -0.121 0.000 3.144 388 C HA 0.738 5.197 4.460 -0.001 0.000 0.253 388 C C 0.037 174.787 174.990 -0.400 0.000 2.010 388 C CA -0.709 58.116 59.018 -0.321 0.000 1.698 388 C CB -1.114 26.462 27.740 -0.275 0.000 3.346 388 C HN 0.304 nan 8.230 nan 0.000 0.449 389 S N -0.670 114.882 115.700 -0.248 0.000 2.567 389 S HA 0.761 5.231 4.470 -0.001 0.000 0.270 389 S C -1.627 172.914 174.600 -0.098 0.000 1.152 389 S CA -0.416 57.682 58.200 -0.170 0.000 0.835 389 S CB 1.564 64.693 63.200 -0.119 0.000 1.115 389 S HN 1.353 nan 8.310 nan 0.000 0.459 390 V N 0.855 120.745 119.914 -0.040 0.000 2.733 390 V HA 0.683 4.802 4.120 -0.001 0.000 0.306 390 V C -1.688 174.391 176.094 -0.025 0.000 1.084 390 V CA -0.266 61.986 62.300 -0.079 0.000 0.905 390 V CB 1.818 33.556 31.823 -0.143 0.000 1.010 390 V HN 1.048 nan 8.190 nan 0.000 0.424 391 E N 5.640 125.792 120.200 -0.078 0.000 2.199 391 E HA 0.541 4.890 4.350 -0.001 0.000 0.265 391 E C -1.722 174.793 176.600 -0.142 0.000 0.882 391 E CA -0.264 56.118 56.400 -0.031 0.000 0.759 391 E CB 2.270 32.028 29.700 0.096 0.000 1.148 391 E HN 0.597 nan 8.360 nan 0.000 0.412 392 F N 2.523 122.460 119.950 -0.020 0.000 2.458 392 F HA 0.512 5.038 4.527 -0.001 0.000 0.336 392 F C -0.492 175.140 175.800 -0.280 0.000 1.114 392 F CA -0.746 57.280 58.000 0.043 0.000 0.987 392 F CB 0.993 40.077 39.000 0.139 0.000 1.130 392 F HN 0.348 nan 8.300 nan 0.000 0.458 393 F N 3.584 123.849 119.950 0.525 0.000 2.507 393 F HA 0.417 4.944 4.527 -0.001 0.000 0.328 393 F C -0.815 175.246 175.800 0.435 0.000 1.136 393 F CA -0.975 57.279 58.000 0.424 0.000 0.930 393 F CB 1.607 40.812 39.000 0.341 0.000 1.166 393 F HN 0.258 nan 8.300 nan 0.000 0.436 394 F N 4.452 124.632 119.950 0.383 0.000 2.467 394 F HA 0.433 4.959 4.527 -0.001 0.000 0.336 394 F C 0.463 176.396 175.800 0.221 0.000 1.123 394 F CA -0.780 57.390 58.000 0.283 0.000 0.964 394 F CB 0.898 40.039 39.000 0.234 0.000 1.136 394 F HN 0.541 nan 8.300 nan 0.000 0.447 395 N N 4.173 122.556 118.700 -0.528 0.000 2.708 395 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 395 N C -0.468 175.013 175.510 -0.049 0.000 1.097 395 N CA 1.537 54.344 53.050 -0.404 0.000 0.710 395 N CB -1.182 36.968 38.487 -0.561 0.000 1.032 395 N HN 0.822 nan 8.380 nan 0.000 0.551 396 D N -2.310 118.137 120.400 0.079 0.000 2.737 396 D HA -0.221 4.418 4.640 -0.001 0.000 0.233 396 D C 0.717 177.146 176.300 0.215 0.000 1.155 396 D CA 1.426 55.533 54.000 0.178 0.000 0.667 396 D CB -0.997 39.892 40.800 0.149 0.000 1.060 396 D HN 0.589 nan 8.370 nan 0.000 0.427 397 S N -1.268 114.549 115.700 0.194 0.000 3.019 397 S HA 0.252 4.721 4.470 -0.001 0.000 0.258 397 S C 0.386 175.082 174.600 0.160 0.000 1.082 397 S CA -0.279 57.995 58.200 0.124 0.000 0.836 397 S CB 0.893 64.159 63.200 0.110 0.000 0.834 397 S HN 0.330 nan 8.310 nan 0.000 0.457 398 I N 1.372 122.104 120.570 0.269 0.000 2.828 398 I HA 0.762 4.932 4.170 -0.001 0.000 0.302 398 I C -1.613 174.669 176.117 0.276 0.000 1.101 398 I CA -0.975 60.466 61.300 0.235 0.000 1.031 398 I CB 2.092 40.209 38.000 0.195 0.000 1.231 398 I HN 0.323 nan 8.210 nan 0.000 0.427 399 A N 5.786 128.673 122.820 0.112 0.000 2.449 399 A HA 0.805 5.124 4.320 -0.001 0.000 0.302 399 A C -1.891 175.608 177.584 -0.141 0.000 1.048 399 A CA -0.298 51.698 52.037 -0.068 0.000 0.708 399 A CB 1.132 19.996 19.000 -0.227 0.000 1.274 399 A HN 0.515 nan 8.150 nan 0.000 0.410 400 F N 1.239 121.112 119.950 -0.129 0.000 2.499 400 F HA 0.551 5.077 4.527 -0.001 0.000 0.333 400 F C 0.372 176.099 175.800 -0.122 0.000 1.138 400 F CA -0.164 57.800 58.000 -0.060 0.000 0.945 400 F CB 2.574 41.734 39.000 0.266 0.000 1.181 400 F HN 0.416 nan 8.300 nan 0.000 0.435 401 S N 3.993 119.537 115.700 -0.260 0.000 2.473 401 S HA 0.794 5.263 4.470 -0.001 0.000 0.307 401 S C -1.192 173.159 174.600 -0.415 0.000 1.094 401 S CA -0.623 57.469 58.200 -0.180 0.000 1.070 401 S CB 1.001 64.141 63.200 -0.100 0.000 1.019 401 S HN 0.351 nan 8.310 nan 0.000 0.480 402 F N 1.223 121.204 119.950 0.052 0.000 2.578 402 F HA 0.514 5.040 4.527 -0.001 0.000 0.311 402 F C 0.336 176.072 175.800 -0.108 0.000 1.094 402 F CA -1.108 56.905 58.000 0.021 0.000 0.923 402 F CB 1.361 40.410 39.000 0.081 0.000 1.230 402 F HN 0.181 nan 8.300 nan 0.000 0.450 403 R N 3.406 123.900 120.500 -0.011 0.000 2.349 403 R HA 0.695 5.035 4.340 -0.001 0.000 0.299 403 R C -0.636 175.431 176.300 -0.389 0.000 1.027 403 R CA -0.494 55.405 56.100 -0.336 0.000 0.958 403 R CB 1.318 31.236 30.300 -0.637 0.000 1.047 403 R HN 0.856 nan 8.270 nan 0.000 0.468 404 I N -1.351 118.853 120.570 -0.609 0.000 2.865 404 I HA 0.429 4.598 4.170 -0.001 0.000 0.302 404 I C -0.549 175.003 176.117 -0.941 0.000 1.140 404 I CA -0.918 60.076 61.300 -0.510 0.000 1.021 404 I CB 2.903 40.775 38.000 -0.214 0.000 1.233 404 I HN 0.430 nan 8.210 nan 0.000 0.427 405 H N 2.227 121.146 119.070 -0.251 0.000 2.380 405 H HA 0.377 4.932 4.556 -0.001 0.000 0.231 405 H C -2.706 172.697 175.328 0.125 0.000 1.415 405 H CA -1.504 54.340 56.048 -0.340 0.000 1.433 405 H CB 0.861 30.124 29.762 -0.832 0.000 1.544 405 H HN 0.369 nan 8.280 nan 0.000 0.503 406 P HA 0.061 nan 4.420 nan 0.000 0.271 406 P C 0.784 178.258 177.300 0.289 0.000 1.216 406 P CA 0.014 63.252 63.100 0.230 0.000 0.776 406 P CB 1.518 33.238 31.700 0.033 0.000 0.881 407 E N 0.686 121.013 120.200 0.212 0.000 2.299 407 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 407 E C 0.006 176.645 176.600 0.065 0.000 0.998 407 E CA 0.681 57.156 56.400 0.125 0.000 0.851 407 E CB 0.028 29.794 29.700 0.111 0.000 0.795 407 E HN 0.533 nan 8.360 nan 0.000 0.492 408 N N -0.938 117.827 118.700 0.108 0.000 2.571 408 N HA 0.243 4.982 4.740 -0.001 0.000 0.273 408 N C -1.344 174.249 175.510 0.137 0.000 1.340 408 N CA -0.675 52.431 53.050 0.094 0.000 0.789 408 N CB 2.333 40.877 38.487 0.096 0.000 1.514 408 N HN -0.236 nan 8.380 nan 0.000 0.499 409 V N 1.827 121.812 119.914 0.118 0.000 2.655 409 V HA -0.027 4.092 4.120 -0.001 0.000 0.300 409 V C -0.395 175.883 176.094 0.307 0.000 1.044 409 V CA 0.324 62.717 62.300 0.155 0.000 1.095 409 V CB -0.219 31.678 31.823 0.123 0.000 0.952 409 V HN 0.545 nan 8.190 nan 0.000 0.485 410 Y N 5.007 125.370 120.300 0.105 0.000 2.530 410 Y HA 0.114 4.664 4.550 -0.001 0.000 0.340 410 Y C 1.421 177.420 175.900 0.165 0.000 1.247 410 Y CA -0.817 57.360 58.100 0.128 0.000 1.727 410 Y CB -0.869 37.679 38.460 0.145 0.000 1.613 410 Y HN 0.804 nan 8.280 nan 0.000 0.464 411 N N 1.052 119.871 118.700 0.198 0.000 2.235 411 N HA 0.225 4.964 4.740 -0.001 0.000 0.209 411 N C -0.461 175.046 175.510 -0.004 0.000 1.122 411 N CA 0.038 53.137 53.050 0.081 0.000 0.845 411 N CB 0.451 38.971 38.487 0.055 0.000 1.004 411 N HN 0.261 nan 8.380 nan 0.000 0.499 412 I N 1.519 122.087 120.570 -0.003 0.000 2.436 412 I HA 0.330 4.500 4.170 -0.001 0.000 0.289 412 I C -1.252 174.829 176.117 -0.059 0.000 1.010 412 I CA -1.193 60.073 61.300 -0.058 0.000 1.098 412 I CB 2.107 40.064 38.000 -0.072 0.000 1.266 412 I HN 0.051 nan 8.210 nan 0.000 0.434 413 L N 6.809 127.987 121.223 -0.075 0.000 2.381 413 L HA 0.673 5.012 4.340 -0.001 0.000 0.274 413 L C -0.493 176.378 176.870 0.002 0.000 0.988 413 L CA -0.330 54.489 54.840 -0.034 0.000 0.824 413 L CB 1.644 43.646 42.059 -0.095 0.000 1.263 413 L HN 0.683 nan 8.230 nan 0.000 0.410 414 S N 4.728 120.422 115.700 -0.010 0.000 2.502 414 S HA 0.916 5.385 4.470 -0.001 0.000 0.304 414 S C -0.743 173.869 174.600 0.021 0.000 1.097 414 S CA -0.572 57.612 58.200 -0.027 0.000 1.045 414 S CB 1.672 64.815 63.200 -0.095 0.000 1.019 414 S HN 0.633 nan 8.310 nan 0.000 0.481 415 V N 1.057 121.013 119.914 0.070 0.000 2.680 415 V HA 0.781 4.900 4.120 -0.001 0.000 0.309 415 V C -0.501 175.605 176.094 0.019 0.000 1.052 415 V CA -0.920 61.413 62.300 0.055 0.000 0.908 415 V CB 1.492 33.392 31.823 0.129 0.000 1.001 415 V HN 1.084 nan 8.190 nan 0.000 0.431 416 K N 1.998 122.382 120.400 -0.027 0.000 2.637 416 K HA 0.754 5.073 4.320 -0.001 0.000 0.248 416 K C -0.996 175.580 176.600 -0.040 0.000 0.971 416 K CA 0.011 56.282 56.287 -0.027 0.000 0.858 416 K CB 1.708 34.181 32.500 -0.046 0.000 1.170 416 K HN 1.051 nan 8.250 nan 0.000 0.443 417 S N 2.883 118.583 115.700 -0.001 0.000 2.627 417 S HA 0.407 4.877 4.470 -0.001 0.000 0.268 417 S C -1.659 172.975 174.600 0.057 0.000 1.130 417 S CA -0.971 57.243 58.200 0.023 0.000 0.819 417 S CB 0.770 63.982 63.200 0.020 0.000 1.100 417 S HN 0.659 nan 8.310 nan 0.000 0.465 418 N N 1.465 120.211 118.700 0.076 0.000 2.463 418 N HA 0.292 5.031 4.740 -0.001 0.000 0.270 418 N C -0.164 175.408 175.510 0.103 0.000 1.205 418 N CA -0.081 53.014 53.050 0.076 0.000 0.974 418 N CB 0.206 38.730 38.487 0.062 0.000 1.197 418 N HN 0.800 nan 8.380 nan 0.000 0.504 419 Q N -1.213 118.634 119.800 0.079 0.000 2.408 419 Q HA -0.181 4.159 4.340 -0.001 0.000 0.290 419 Q C -0.825 175.241 176.000 0.110 0.000 1.221 419 Q CA 0.119 55.969 55.803 0.078 0.000 0.895 419 Q CB -1.131 27.649 28.738 0.070 0.000 1.241 419 Q HN 0.422 nan 8.270 nan 0.000 0.494 420 V N -0.492 119.489 119.914 0.112 0.000 2.614 420 V HA 0.342 4.462 4.120 -0.001 0.000 0.291 420 V C 0.325 176.468 176.094 0.081 0.000 1.049 420 V CA 0.043 62.420 62.300 0.130 0.000 1.038 420 V CB 1.503 33.393 31.823 0.112 0.000 0.980 420 V HN 0.150 nan 8.190 nan 0.000 0.481 421 K N 4.550 125.001 120.400 0.085 0.000 2.507 421 K HA 0.756 5.075 4.320 -0.001 0.000 0.252 421 K C -1.219 175.409 176.600 0.045 0.000 0.943 421 K CA -0.334 55.973 56.287 0.033 0.000 0.808 421 K CB 2.317 34.827 32.500 0.018 0.000 1.142 421 K HN 0.727 nan 8.250 nan 0.000 0.426 422 L N 2.669 123.891 121.223 -0.002 0.000 2.436 422 L HA 0.499 4.838 4.340 -0.001 0.000 0.268 422 L C -1.387 175.439 176.870 -0.073 0.000 0.974 422 L CA -0.188 54.663 54.840 0.019 0.000 0.826 422 L CB 1.547 43.657 42.059 0.085 0.000 1.291 422 L HN 0.777 nan 8.230 nan 0.000 0.406 423 E N 3.696 123.849 120.200 -0.078 0.000 2.369 423 E HA 0.695 5.045 4.350 -0.001 0.000 0.270 423 E C -1.722 174.746 176.600 -0.220 0.000 0.909 423 E CA -1.047 55.215 56.400 -0.229 0.000 0.775 423 E CB 2.767 32.240 29.700 -0.378 0.000 1.270 423 E HN 0.287 nan 8.360 nan 0.000 0.445 424 V N 1.966 121.684 119.914 -0.325 0.000 2.531 424 V HA 0.394 4.513 4.120 -0.001 0.000 0.301 424 V C -1.322 174.520 176.094 -0.421 0.000 1.034 424 V CA -0.717 61.437 62.300 -0.244 0.000 0.865 424 V CB 0.853 32.570 31.823 -0.176 0.000 0.995 424 V HN 0.565 nan 8.190 nan 0.000 0.424 425 F N 1.967 121.922 119.950 0.008 0.000 2.427 425 F HA 0.436 4.963 4.527 -0.001 0.000 0.346 425 F C 0.658 176.483 175.800 0.042 0.000 1.120 425 F CA -0.631 57.371 58.000 0.004 0.000 1.033 425 F CB 1.373 40.361 39.000 -0.021 0.000 1.126 425 F HN 0.493 nan 8.300 nan 0.000 0.462 426 E N 3.824 124.149 120.200 0.208 0.000 2.415 426 E HA 0.211 4.560 4.350 -0.001 0.000 0.263 426 E C -1.070 175.615 176.600 0.141 0.000 0.995 426 E CA -0.144 56.362 56.400 0.177 0.000 0.915 426 E CB 0.627 30.401 29.700 0.123 0.000 0.951 426 E HN 0.552 nan 8.360 nan 0.000 0.449 427 L N 3.981 125.262 121.223 0.098 0.000 2.317 427 L HA 0.305 4.644 4.340 -0.001 0.000 0.281 427 L C 0.478 177.348 176.870 0.001 0.000 1.024 427 L CA -0.639 54.174 54.840 -0.045 0.000 0.810 427 L CB 1.494 43.369 42.059 -0.307 0.000 1.240 427 L HN 0.636 nan 8.230 nan 0.000 0.427 428 E N 3.119 123.305 120.200 -0.023 0.000 2.442 428 E HA -0.082 4.268 4.350 -0.001 0.000 0.262 428 E C -0.284 176.361 176.600 0.075 0.000 1.004 428 E CA -0.224 56.194 56.400 0.030 0.000 0.928 428 E CB 0.664 30.377 29.700 0.022 0.000 0.937 428 E HN 0.465 nan 8.360 nan 0.000 0.446 429 N N 4.471 123.232 118.700 0.101 0.000 2.442 429 N HA 0.000 4.739 4.740 -0.001 0.000 0.265 429 N C 0.957 176.484 175.510 0.029 0.000 1.138 429 N CA -0.060 53.063 53.050 0.121 0.000 0.956 429 N CB 0.544 39.130 38.487 0.164 0.000 1.067 429 N HN 0.566 nan 8.380 nan 0.000 0.474 430 I N 0.671 121.146 120.570 -0.158 0.000 3.291 430 I HA 0.090 4.259 4.170 -0.001 0.000 0.279 430 I C 0.633 176.521 176.117 -0.381 0.000 1.294 430 I CA 0.090 61.200 61.300 -0.317 0.000 1.428 430 I CB -0.124 37.533 38.000 -0.573 0.000 1.070 430 I HN 0.400 nan 8.210 nan 0.000 0.478 431 W N 0.697 122.063 121.300 0.109 0.000 2.574 431 W HA 0.384 5.043 4.660 -0.001 0.000 0.282 431 W C 0.745 177.304 176.519 0.067 0.000 1.197 431 W CA -0.286 57.106 57.345 0.079 0.000 1.376 431 W CB 0.155 29.657 29.460 0.069 0.000 1.091 431 W HN 0.082 nan 8.180 nan 0.000 0.569 432 L N 0.000 121.377 121.223 0.257 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.937 54.840 0.161 0.000 0.813 432 L CB 0.000 42.153 42.059 0.157 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502