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 1yhq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 0.442 120.240 119.800 -0.002 0.000 2.422 2 Q HA -0.091 4.249 4.340 0.000 0.000 0.313 2 Q C -2.155 173.844 176.000 -0.002 0.000 1.308 2 Q CA 0.441 56.242 55.803 -0.004 0.000 0.841 2 Q CB -1.024 27.710 28.738 -0.006 0.000 0.948 2 Q HN 0.306 nan 8.270 nan 0.000 0.307 3 P HA 0.127 nan 4.420 nan 0.000 0.270 3 P C -0.141 177.160 177.300 0.001 0.000 1.223 3 P CA -0.063 63.038 63.100 0.001 0.000 0.785 3 P CB 0.670 32.372 31.700 0.003 0.000 0.923 4 S N 1.417 117.118 115.700 0.002 0.000 2.624 4 S HA 0.492 4.962 4.470 0.000 0.000 0.263 4 S C 0.097 174.699 174.600 0.004 0.000 1.287 4 S CA -0.325 57.877 58.200 0.002 0.000 0.990 4 S CB 0.309 63.511 63.200 0.003 0.000 0.950 4 S HN 0.510 nan 8.310 nan 0.000 0.561 5 R N 1.155 121.658 120.500 0.005 0.000 2.764 5 R HA 0.245 4.585 4.340 0.000 0.000 0.250 5 R C -3.350 172.957 176.300 0.011 0.000 1.122 5 R CA -1.052 55.053 56.100 0.009 0.000 1.022 5 R CB 0.285 30.590 30.300 0.008 0.000 1.266 5 R HN 0.470 nan 8.270 nan 0.000 0.454 6 P HA 0.142 nan 4.420 nan 0.000 0.268 6 P C -0.766 176.548 177.300 0.023 0.000 1.208 6 P CA -0.336 62.777 63.100 0.021 0.000 0.777 6 P CB 0.457 32.174 31.700 0.028 0.000 0.875 7 R N 1.060 121.574 120.500 0.024 0.000 2.801 7 R HA 0.300 4.640 4.340 0.000 0.000 0.273 7 R C -0.180 176.149 176.300 0.050 0.000 1.080 7 R CA -0.216 55.896 56.100 0.020 0.000 1.197 7 R CB -0.145 30.157 30.300 0.003 0.000 1.109 7 R HN 0.131 nan 8.270 nan 0.000 0.535 8 K N 1.385 121.817 120.400 0.053 0.000 2.273 8 K HA 0.354 4.674 4.320 0.000 0.000 0.287 8 K C 0.287 177.040 176.600 0.255 0.000 1.089 8 K CA 0.665 57.025 56.287 0.122 0.000 0.909 8 K CB 0.361 32.931 32.500 0.116 0.000 1.123 8 K HN 0.918 nan 8.250 nan 0.000 0.473 9 G N 1.431 110.381 108.800 0.249 0.000 2.730 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 9 G C -0.511 174.582 174.900 0.322 0.000 1.343 9 G CA -0.417 44.885 45.100 0.337 0.000 0.826 9 G HN 0.537 nan 8.290 nan 0.000 0.582 10 S N -0.868 115.009 115.700 0.294 0.000 2.585 10 S HA 0.569 5.039 4.470 0.000 0.000 0.277 10 S C 1.058 175.898 174.600 0.400 0.000 1.241 10 S CA -0.623 57.764 58.200 0.311 0.000 1.041 10 S CB 1.144 64.567 63.200 0.371 0.000 0.987 10 S HN 1.028 nan 8.310 nan 0.000 0.512 11 L N 4.592 125.979 121.223 0.273 0.000 2.592 11 L HA 0.378 4.718 4.340 0.000 0.000 0.227 11 L C 1.961 178.927 176.870 0.159 0.000 1.127 11 L CA 0.762 55.733 54.840 0.219 0.000 0.884 11 L CB -0.465 41.659 42.059 0.108 0.000 1.065 11 L HN 0.932 nan 8.230 nan 0.000 0.457 12 G N -2.327 106.567 108.800 0.156 0.000 3.042 12 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 12 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 12 G C 0.527 175.259 174.900 -0.280 0.000 1.166 12 G CA -0.001 45.047 45.100 -0.087 0.000 0.767 12 G HN 0.262 nan 8.290 nan 0.000 0.546 13 F N 1.095 121.041 119.950 -0.006 0.000 2.855 13 F HA 0.470 4.997 4.527 0.000 0.000 0.317 13 F C 1.147 176.889 175.800 -0.097 0.000 1.169 13 F CA -1.088 56.873 58.000 -0.065 0.000 1.299 13 F CB 0.921 39.862 39.000 -0.099 0.000 0.962 13 F HN 0.078 nan 8.300 nan 0.000 0.506 14 G N 0.281 109.134 108.800 0.088 0.000 2.735 14 G HA2 0.642 4.602 3.960 0.000 0.000 0.301 14 G HA3 0.642 4.602 3.960 0.000 0.000 0.301 14 G C -2.344 172.568 174.900 0.020 0.000 1.279 14 G CA -1.306 43.828 45.100 0.057 0.000 1.019 14 G HN -0.059 nan 8.290 nan 0.000 0.497 15 P HA 0.330 nan 4.420 nan 0.000 0.271 15 P C -0.645 176.644 177.300 -0.019 0.000 1.218 15 P CA -0.521 62.606 63.100 0.045 0.000 0.780 15 P CB 1.205 32.935 31.700 0.050 0.000 0.901 16 R N 1.583 122.071 120.500 -0.020 0.000 3.688 16 R HA 0.109 4.449 4.340 0.000 0.000 0.194 16 R C 0.706 176.990 176.300 -0.027 0.000 1.677 16 R CA 0.093 56.067 56.100 -0.211 0.000 1.351 16 R CB -0.579 29.608 30.300 -0.189 0.000 1.338 16 R HN 0.481 nan 8.270 nan 0.000 0.731 17 K N -0.358 120.048 120.400 0.011 0.000 2.280 17 K HA 0.489 4.809 4.320 0.000 0.000 0.234 17 K C -0.479 176.276 176.600 0.260 0.000 1.028 17 K CA -1.049 55.320 56.287 0.136 0.000 0.882 17 K CB 1.430 33.983 32.500 0.088 0.000 1.194 17 K HN 0.003 nan 8.250 nan 0.000 0.458 18 R N 0.856 121.492 120.500 0.226 0.000 2.537 18 R HA 0.041 4.381 4.340 0.000 0.000 0.280 18 R C 0.101 176.546 176.300 0.242 0.000 1.058 18 R CA -0.108 56.169 56.100 0.294 0.000 1.057 18 R CB 0.901 31.335 30.300 0.224 0.000 0.973 18 R HN 0.619 nan 8.270 nan 0.000 0.438 19 S N 1.060 116.885 115.700 0.208 0.000 2.568 19 S HA -0.027 4.443 4.470 0.000 0.000 0.282 19 S C 1.145 175.793 174.600 0.079 0.000 1.338 19 S CA -0.294 57.925 58.200 0.032 0.000 1.045 19 S CB 0.983 64.051 63.200 -0.221 0.000 0.873 19 S HN 0.605 nan 8.310 nan 0.000 0.516 20 T N 3.331 117.908 114.554 0.038 0.000 2.851 20 T HA 0.068 4.418 4.350 0.000 0.000 0.262 20 T C 0.326 175.050 174.700 0.041 0.000 1.043 20 T CA 0.861 62.991 62.100 0.050 0.000 1.140 20 T CB -0.003 68.884 68.868 0.032 0.000 0.872 20 T HN 0.527 nan 8.240 nan 0.000 0.446 21 S N 0.723 116.419 115.700 -0.007 0.000 2.478 21 S HA 0.293 4.763 4.470 0.000 0.000 0.312 21 S C 0.669 175.225 174.600 -0.073 0.000 1.094 21 S CA -0.696 57.496 58.200 -0.014 0.000 1.081 21 S CB 2.403 65.590 63.200 -0.021 0.000 1.007 21 S HN 0.387 nan 8.310 nan 0.000 0.475 22 E N 2.313 122.494 120.200 -0.031 0.000 2.338 22 E HA -0.061 4.289 4.350 0.000 0.000 0.197 22 E C -0.115 176.420 176.600 -0.108 0.000 1.007 22 E CA 0.708 57.056 56.400 -0.086 0.000 0.849 22 E CB 0.259 30.000 29.700 0.069 0.000 0.774 22 E HN 0.505 nan 8.360 nan 0.000 0.506 23 T N 3.334 117.843 114.554 -0.074 0.000 2.749 23 T HA 0.234 4.584 4.350 0.000 0.000 0.295 23 T C -2.473 172.142 174.700 -0.142 0.000 0.936 23 T CA -1.495 60.549 62.100 -0.093 0.000 1.060 23 T CB 1.430 70.273 68.868 -0.042 0.000 0.904 23 T HN 0.045 nan 8.240 nan 0.000 0.500 24 P HA 0.149 nan 4.420 nan 0.000 0.268 24 P C -0.397 176.727 177.300 -0.294 0.000 1.208 24 P CA -0.313 62.607 63.100 -0.301 0.000 0.777 24 P CB 0.494 31.935 31.700 -0.432 0.000 0.875 25 R N 2.680 123.004 120.500 -0.294 0.000 2.472 25 R HA 0.321 4.661 4.340 0.000 0.000 0.294 25 R C -0.499 175.663 176.300 -0.230 0.000 1.243 25 R CA -0.634 55.353 56.100 -0.189 0.000 1.023 25 R CB -0.209 30.049 30.300 -0.070 0.000 1.157 25 R HN 0.447 nan 8.270 nan 0.000 0.530 26 F N 1.948 121.773 119.950 -0.207 0.000 2.629 26 F HA -0.119 4.408 4.527 0.000 0.000 0.377 26 F C 1.846 177.411 175.800 -0.391 0.000 1.101 26 F CA 0.664 58.421 58.000 -0.406 0.000 1.301 26 F CB 0.525 39.024 39.000 -0.835 0.000 1.062 26 F HN 0.532 nan 8.300 nan 0.000 0.583 27 N N -0.034 118.583 118.700 -0.138 0.000 2.234 27 N HA 0.209 4.949 4.740 0.000 0.000 0.227 27 N C -0.590 174.807 175.510 -0.189 0.000 1.151 27 N CA -0.233 52.738 53.050 -0.132 0.000 0.865 27 N CB 0.744 39.183 38.487 -0.080 0.000 1.066 27 N HN 0.369 nan 8.380 nan 0.000 0.515 28 S N -0.655 114.814 115.700 -0.386 0.000 2.543 28 S HA 0.484 4.954 4.470 0.000 0.000 0.274 28 S C -2.167 172.062 174.600 -0.619 0.000 1.149 28 S CA -0.801 57.197 58.200 -0.338 0.000 0.866 28 S CB 0.553 63.656 63.200 -0.162 0.000 1.111 28 S HN 0.365 nan 8.310 nan 0.000 0.457 29 W N 2.005 123.275 121.300 -0.050 0.000 2.902 29 W HA 0.592 5.252 4.660 0.000 0.000 0.346 29 W C -2.425 174.049 176.519 -0.075 0.000 1.139 29 W CA -1.782 55.508 57.345 -0.091 0.000 1.139 29 W CB 0.339 29.749 29.460 -0.083 0.000 1.439 29 W HN 0.481 nan 8.180 nan 0.000 0.558 30 P HA 0.097 nan 4.420 nan 0.000 0.271 30 P C -0.266 177.079 177.300 0.074 0.000 1.233 30 P CA -0.259 62.898 63.100 0.094 0.000 0.789 30 P CB 0.512 32.254 31.700 0.070 0.000 0.951 31 S N -0.302 115.420 115.700 0.036 0.000 2.617 31 S HA 0.229 4.699 4.470 0.000 0.000 0.269 31 S C -0.251 174.348 174.600 -0.001 0.000 1.292 31 S CA -0.786 57.425 58.200 0.019 0.000 1.010 31 S CB 0.345 63.551 63.200 0.011 0.000 0.944 31 S HN 0.269 nan 8.310 nan 0.000 0.536 32 D N 2.079 122.472 120.400 -0.011 0.000 2.338 32 D HA 0.310 4.950 4.640 0.000 0.000 0.255 32 D C -0.077 176.206 176.300 -0.028 0.000 1.237 32 D CA 0.054 54.037 54.000 -0.028 0.000 0.883 32 D CB 0.992 41.772 40.800 -0.033 0.000 1.087 32 D HN 0.544 nan 8.370 nan 0.000 0.485 33 D N 1.039 121.417 120.400 -0.037 0.000 2.979 33 D HA 0.109 4.749 4.640 0.000 0.000 0.184 33 D C 1.316 177.588 176.300 -0.048 0.000 1.417 33 D CA -0.124 53.855 54.000 -0.035 0.000 1.527 33 D CB -0.389 40.394 40.800 -0.028 0.000 1.199 33 D HN 0.378 nan 8.370 nan 0.000 0.198 34 G N 0.841 109.607 108.800 -0.056 0.000 2.379 34 G HA2 0.040 4.000 3.960 0.000 0.000 0.287 34 G HA3 0.040 4.000 3.960 0.000 0.000 0.287 34 G C 0.152 174.997 174.900 -0.091 0.000 1.422 34 G CA -0.101 44.957 45.100 -0.069 0.000 1.081 34 G HN 0.167 nan 8.290 nan 0.000 0.569 35 Q N 0.267 119.999 119.800 -0.113 0.000 2.492 35 Q HA 0.182 4.522 4.340 0.000 0.000 0.238 35 Q C -2.158 173.718 176.000 -0.205 0.000 1.045 35 Q CA -1.072 54.637 55.803 -0.156 0.000 0.934 35 Q CB 0.066 28.701 28.738 -0.172 0.000 1.276 35 Q HN 0.216 nan 8.270 nan 0.000 0.521 36 P HA 0.134 nan 4.420 nan 0.000 0.269 36 P C -0.731 176.323 177.300 -0.410 0.000 1.209 36 P CA 0.201 63.118 63.100 -0.305 0.000 0.776 36 P CB 0.611 32.120 31.700 -0.319 0.000 0.876 37 G N 0.307 109.036 108.800 -0.119 0.000 2.556 37 G HA2 0.349 4.309 3.960 0.000 0.000 0.294 37 G HA3 0.349 4.309 3.960 0.000 0.000 0.294 37 G C -1.349 173.546 174.900 -0.008 0.000 1.516 37 G CA -0.589 44.514 45.100 0.005 0.000 0.824 37 G HN 0.320 nan 8.290 nan 0.000 0.535 38 V N 1.000 120.911 119.914 -0.006 0.000 2.599 38 V HA 0.093 4.213 4.120 0.000 0.000 0.300 38 V C 0.964 177.018 176.094 -0.067 0.000 1.034 38 V CA 0.543 62.802 62.300 -0.068 0.000 1.115 38 V CB 1.237 33.024 31.823 -0.059 0.000 0.934 38 V HN 0.768 nan 8.190 nan 0.000 0.485 39 Q N 3.137 122.879 119.800 -0.096 0.000 2.296 39 Q HA 0.455 4.795 4.340 0.000 0.000 0.273 39 Q C 0.582 176.690 176.000 0.180 0.000 0.900 39 Q CA 0.093 55.882 55.803 -0.023 0.000 0.993 39 Q CB 0.826 29.543 28.738 -0.035 0.000 1.132 39 Q HN 0.995 nan 8.270 nan 0.000 0.439 40 G N 0.011 108.967 108.800 0.260 0.000 2.368 40 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 40 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 40 G C -2.145 173.153 174.900 0.664 0.000 1.467 40 G CA -0.562 44.848 45.100 0.516 0.000 0.804 40 G HN 0.094 nan 8.290 nan 0.000 0.535 41 F N -0.532 119.737 119.950 0.531 0.000 2.877 41 F HA 0.847 5.374 4.527 0.000 0.000 0.319 41 F C -0.756 175.303 175.800 0.432 0.000 1.174 41 F CA 0.167 58.418 58.000 0.419 0.000 0.903 41 F CB 1.559 40.787 39.000 0.381 0.000 1.357 41 F HN 1.387 nan 8.300 nan 0.000 0.472 42 A N 0.592 123.331 122.820 -0.136 0.000 2.609 42 A HA 0.914 5.234 4.320 0.000 0.000 0.291 42 A C -1.108 176.457 177.584 -0.032 0.000 1.096 42 A CA -0.134 51.901 52.037 -0.004 0.000 0.684 42 A CB 1.446 20.327 19.000 -0.198 0.000 1.282 42 A HN 1.730 nan 8.150 nan 0.000 0.412 43 G N -1.273 107.495 108.800 -0.053 0.000 2.606 43 G HA2 0.585 4.545 3.960 0.000 0.000 0.300 43 G HA3 0.585 4.545 3.960 0.000 0.000 0.300 43 G C -2.188 172.502 174.900 -0.350 0.000 1.360 43 G CA -0.458 44.612 45.100 -0.050 0.000 0.783 43 G HN 0.664 nan 8.290 nan 0.000 0.484 44 Y N 0.521 120.870 120.300 0.081 0.000 2.341 44 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 44 Y C 0.709 176.592 175.900 -0.027 0.000 0.965 44 Y CA -0.744 57.383 58.100 0.044 0.000 1.108 44 Y CB 2.144 40.665 38.460 0.102 0.000 1.180 44 Y HN 0.472 nan 8.280 nan 0.000 0.458 45 K N 1.862 122.274 120.400 0.019 0.000 2.451 45 K HA 0.322 4.642 4.320 0.000 0.000 0.280 45 K C 0.283 176.617 176.600 -0.442 0.000 1.020 45 K CA 0.603 56.797 56.287 -0.155 0.000 1.008 45 K CB 0.637 33.058 32.500 -0.131 0.000 0.917 45 K HN 0.935 nan 8.250 nan 0.000 0.478 46 A N 3.558 125.918 122.820 -0.766 0.000 1.988 46 A HA 0.421 4.741 4.320 0.000 0.000 0.201 46 A C 0.717 177.595 177.584 -1.177 0.000 1.410 46 A CA 0.970 52.005 52.037 -1.671 0.000 0.832 46 A CB 0.244 18.297 19.000 -1.578 0.000 0.981 46 A HN 0.896 nan 8.150 nan 0.000 0.492 47 G N -1.739 106.586 108.800 -0.792 0.000 2.344 47 G HA2 0.434 4.394 3.960 0.000 0.000 0.282 47 G HA3 0.434 4.394 3.960 0.000 0.000 0.282 47 G C -1.262 173.573 174.900 -0.108 0.000 1.281 47 G CA -0.460 44.446 45.100 -0.323 0.000 0.877 47 G HN 0.212 nan 8.290 nan 0.000 0.494 48 M N 0.218 119.914 119.600 0.160 0.000 2.644 48 M HA 0.741 5.221 4.480 0.000 0.000 0.304 48 M C -0.199 176.237 176.300 0.227 0.000 1.215 48 M CA -0.637 54.754 55.300 0.152 0.000 0.871 48 M CB 2.804 35.455 32.600 0.085 0.000 1.740 48 M HN 0.892 nan 8.290 nan 0.000 0.464 49 T N -2.274 112.378 114.554 0.163 0.000 2.648 49 T HA 0.568 4.918 4.350 0.000 0.000 0.304 49 T C -1.383 173.423 174.700 0.177 0.000 1.312 49 T CA -1.034 61.154 62.100 0.147 0.000 1.023 49 T CB 1.449 70.331 68.868 0.023 0.000 1.612 49 T HN 0.791 nan 8.240 nan 0.000 0.487 50 H N -1.246 117.821 119.070 -0.004 0.000 2.797 50 H HA 0.877 5.433 4.556 0.000 0.000 0.372 50 H C -1.519 173.794 175.328 -0.025 0.000 1.168 50 H CA -1.210 54.841 56.048 0.005 0.000 1.163 50 H CB 1.457 31.237 29.762 0.030 0.000 1.778 50 H HN 0.637 nan 8.280 nan 0.000 0.551 51 V N 1.684 121.622 119.914 0.040 0.000 2.876 51 V HA 0.434 4.554 4.120 0.000 0.000 0.312 51 V C -1.033 175.113 176.094 0.087 0.000 1.085 51 V CA -0.724 61.559 62.300 -0.029 0.000 0.945 51 V CB 2.052 33.862 31.823 -0.023 0.000 1.017 51 V HN 0.651 nan 8.190 nan 0.000 0.428 52 V N 7.058 127.045 119.914 0.122 0.000 2.407 52 V HA 0.514 4.634 4.120 0.000 0.000 0.278 52 V C -0.201 175.953 176.094 0.099 0.000 1.037 52 V CA -0.337 62.053 62.300 0.149 0.000 0.900 52 V CB 1.133 33.076 31.823 0.200 0.000 0.983 52 V HN 0.681 nan 8.190 nan 0.000 0.459 53 L N 4.800 126.070 121.223 0.078 0.000 2.301 53 L HA 0.625 4.965 4.340 0.000 0.000 0.264 53 L C -0.221 176.679 176.870 0.049 0.000 1.016 53 L CA -0.438 54.436 54.840 0.057 0.000 0.821 53 L CB 2.303 44.391 42.059 0.048 0.000 1.346 53 L HN 0.370 nan 8.230 nan 0.000 0.429 54 V N 2.530 122.468 119.914 0.039 0.000 2.364 54 V HA 0.260 4.380 4.120 0.000 0.000 0.272 54 V C 0.381 176.493 176.094 0.031 0.000 1.036 54 V CA -0.931 61.389 62.300 0.033 0.000 0.880 54 V CB 0.985 32.825 31.823 0.027 0.000 0.991 54 V HN 0.725 nan 8.190 nan 0.000 0.460 55 N N 4.236 122.955 118.700 0.031 0.000 2.236 55 N HA -0.122 4.618 4.740 0.000 0.000 0.274 55 N C 0.709 176.236 175.510 0.029 0.000 1.339 55 N CA 0.629 53.698 53.050 0.032 0.000 0.845 55 N CB 0.663 39.168 38.487 0.030 0.000 1.091 55 N HN 0.735 nan 8.380 nan 0.000 0.489 56 D N 2.534 122.953 120.400 0.031 0.000 2.201 56 D HA -0.070 4.570 4.640 0.000 0.000 0.209 56 D C -0.229 176.091 176.300 0.033 0.000 0.961 56 D CA 0.350 54.367 54.000 0.028 0.000 0.861 56 D CB 0.246 41.062 40.800 0.026 0.000 0.997 56 D HN 0.671 nan 8.370 nan 0.000 0.486 57 E N 1.984 122.209 120.200 0.042 0.000 2.729 57 E HA -0.074 4.276 4.350 0.000 0.000 0.246 57 E C -1.586 175.034 176.600 0.033 0.000 0.984 57 E CA -0.948 55.479 56.400 0.044 0.000 0.951 57 E CB 1.203 30.931 29.700 0.048 0.000 0.914 57 E HN 0.137 nan 8.360 nan 0.000 0.509 58 P HA -0.110 nan 4.420 nan 0.000 0.230 58 P C 0.022 177.335 177.300 0.022 0.000 1.158 58 P CA 0.891 64.005 63.100 0.024 0.000 0.769 58 P CB 0.401 32.115 31.700 0.023 0.000 0.807 59 N N -0.543 118.171 118.700 0.024 0.000 2.203 59 N HA 0.035 4.775 4.740 0.000 0.000 0.207 59 N C 0.271 175.793 175.510 0.020 0.000 1.130 59 N CA 0.176 53.238 53.050 0.020 0.000 0.861 59 N CB 0.506 39.005 38.487 0.020 0.000 1.005 59 N HN 0.071 nan 8.380 nan 0.000 0.507 60 S N 1.192 116.906 115.700 0.022 0.000 2.508 60 S HA 0.370 4.840 4.470 0.000 0.000 0.284 60 S C -1.701 172.910 174.600 0.019 0.000 1.192 60 S CA -1.448 56.765 58.200 0.022 0.000 1.070 60 S CB 1.662 64.877 63.200 0.026 0.000 1.004 60 S HN -0.124 nan 8.310 nan 0.000 0.493 61 P HA 0.040 nan 4.420 nan 0.000 0.222 61 P C 0.636 177.945 177.300 0.015 0.000 1.147 61 P CA 0.865 63.974 63.100 0.015 0.000 0.790 61 P CB 0.125 31.833 31.700 0.013 0.000 0.780 62 R N -0.225 120.285 120.500 0.018 0.000 2.317 62 R HA 0.074 4.414 4.340 0.000 0.000 0.208 62 R C 0.628 176.941 176.300 0.020 0.000 0.914 62 R CA -0.169 55.943 56.100 0.019 0.000 1.060 62 R CB -0.278 30.034 30.300 0.021 0.000 1.015 62 R HN 0.337 nan 8.270 nan 0.000 0.498 63 E N 0.777 120.989 120.200 0.020 0.000 2.694 63 E HA -0.121 4.229 4.350 0.000 0.000 0.250 63 E C 0.728 177.340 176.600 0.019 0.000 0.963 63 E CA 1.033 57.446 56.400 0.021 0.000 0.949 63 E CB 0.110 29.822 29.700 0.019 0.000 0.911 63 E HN 0.404 nan 8.360 nan 0.000 0.500 64 G N 3.678 112.490 108.800 0.020 0.000 2.175 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 64 G C 0.220 175.131 174.900 0.019 0.000 0.982 64 G CA 0.291 45.403 45.100 0.018 0.000 0.641 64 G HN 0.510 nan 8.290 nan 0.000 0.527 65 M N 0.820 120.432 119.600 0.021 0.000 2.471 65 M HA 0.431 4.911 4.480 0.000 0.000 0.309 65 M C 0.294 176.611 176.300 0.028 0.000 1.186 65 M CA -0.773 54.540 55.300 0.022 0.000 1.008 65 M CB 0.787 33.400 32.600 0.020 0.000 1.551 65 M HN 0.001 nan 8.290 nan 0.000 0.477 66 E N 2.069 122.286 120.200 0.028 0.000 2.413 66 E HA 0.075 4.425 4.350 0.000 0.000 0.263 66 E C -0.947 175.679 176.600 0.043 0.000 1.015 66 E CA 0.509 56.932 56.400 0.037 0.000 0.916 66 E CB 0.658 30.378 29.700 0.034 0.000 0.947 66 E HN 0.472 nan 8.360 nan 0.000 0.440 67 E N 1.032 121.265 120.200 0.054 0.000 2.311 67 E HA 0.186 4.536 4.350 0.000 0.000 0.281 67 E C -1.394 175.252 176.600 0.077 0.000 0.905 67 E CA -0.334 56.100 56.400 0.057 0.000 0.778 67 E CB 1.448 31.177 29.700 0.049 0.000 1.240 67 E HN 0.215 nan 8.360 nan 0.000 0.410 68 T N 2.374 116.979 114.554 0.084 0.000 2.832 68 T HA 0.387 4.737 4.350 0.000 0.000 0.296 68 T C -0.572 174.186 174.700 0.097 0.000 0.968 68 T CA -0.286 61.884 62.100 0.118 0.000 1.107 68 T CB 0.820 69.760 68.868 0.120 0.000 0.916 68 T HN 0.154 nan 8.240 nan 0.000 0.517 69 V N 6.387 126.371 119.914 0.117 0.000 2.686 69 V HA 0.390 4.510 4.120 0.000 0.000 0.306 69 V C -2.456 173.705 176.094 0.112 0.000 1.065 69 V CA -2.299 60.057 62.300 0.093 0.000 0.894 69 V CB 2.066 33.933 31.823 0.074 0.000 1.004 69 V HN 0.656 nan 8.190 nan 0.000 0.424 70 P HA 0.378 nan 4.420 nan 0.000 0.275 70 P C -1.049 176.297 177.300 0.077 0.000 1.227 70 P CA -0.100 63.054 63.100 0.089 0.000 0.781 70 P CB 0.995 32.728 31.700 0.054 0.000 0.906 71 V N 2.956 122.918 119.914 0.079 0.000 2.760 71 V HA 0.337 4.457 4.120 0.000 0.000 0.309 71 V C -0.306 175.817 176.094 0.048 0.000 1.077 71 V CA -0.367 61.968 62.300 0.059 0.000 0.910 71 V CB 2.610 34.463 31.823 0.051 0.000 1.008 71 V HN 0.438 nan 8.190 nan 0.000 0.424 72 T N 4.037 118.609 114.554 0.029 0.000 2.749 72 T HA 0.464 4.814 4.350 0.000 0.000 0.287 72 T C -0.259 174.426 174.700 -0.024 0.000 0.970 72 T CA -0.282 61.814 62.100 -0.007 0.000 0.980 72 T CB 1.334 70.191 68.868 -0.019 0.000 0.924 72 T HN 0.357 nan 8.240 nan 0.000 0.456 73 V N 5.810 125.661 119.914 -0.104 0.000 2.432 73 V HA 0.378 4.498 4.120 0.000 0.000 0.271 73 V C 0.120 176.102 176.094 -0.187 0.000 1.046 73 V CA -0.422 61.791 62.300 -0.145 0.000 0.945 73 V CB 0.283 31.938 31.823 -0.280 0.000 0.992 73 V HN 0.764 nan 8.190 nan 0.000 0.471 74 I N 4.316 124.878 120.570 -0.014 0.000 2.406 74 I HA 0.378 4.548 4.170 0.000 0.000 0.290 74 I C 0.261 176.455 176.117 0.128 0.000 0.999 74 I CA -0.533 60.791 61.300 0.041 0.000 1.124 74 I CB 1.883 40.003 38.000 0.200 0.000 1.289 74 I HN 0.564 nan 8.210 nan 0.000 0.441 75 E N 4.807 125.087 120.200 0.133 0.000 2.217 75 E HA 0.152 4.502 4.350 0.000 0.000 0.279 75 E C -0.269 176.480 176.600 0.248 0.000 1.068 75 E CA -0.047 56.482 56.400 0.216 0.000 0.882 75 E CB 0.776 30.627 29.700 0.253 0.000 1.039 75 E HN 0.556 nan 8.360 nan 0.000 0.418 76 T N 1.079 115.767 114.554 0.223 0.000 3.390 76 T HA 0.330 4.680 4.350 0.000 0.000 0.315 76 T C -2.536 172.332 174.700 0.280 0.000 1.799 76 T CA -2.096 60.169 62.100 0.276 0.000 1.553 76 T CB 0.411 69.400 68.868 0.201 0.000 1.002 76 T HN 0.101 nan 8.240 nan 0.000 0.715 77 P HA 0.298 nan 4.420 nan 0.000 0.274 77 P C -2.570 174.870 177.300 0.234 0.000 1.260 77 P CA -1.296 61.913 63.100 0.181 0.000 0.793 77 P CB -0.370 31.416 31.700 0.144 0.000 1.048 78 P HA 0.178 nan 4.420 nan 0.000 0.271 78 P C -0.247 177.045 177.300 -0.014 0.000 1.218 78 P CA 0.598 63.781 63.100 0.138 0.000 0.780 78 P CB 0.347 32.081 31.700 0.057 0.000 0.901 79 M N 2.217 121.697 119.600 -0.201 0.000 2.799 79 M HA 0.501 4.982 4.480 0.000 0.000 0.274 79 M C 0.325 176.445 176.300 -0.300 0.000 1.137 79 M CA -0.660 54.392 55.300 -0.413 0.000 0.897 79 M CB 1.389 33.584 32.600 -0.674 0.000 1.567 79 M HN 0.104 nan 8.290 nan 0.000 0.536 80 R N 0.312 120.656 120.500 -0.260 0.000 2.539 80 R HA 0.461 4.801 4.340 0.000 0.000 0.295 80 R C -1.337 174.991 176.300 0.048 0.000 1.138 80 R CA -0.493 55.570 56.100 -0.062 0.000 0.936 80 R CB 1.593 31.784 30.300 -0.181 0.000 1.182 80 R HN 0.780 nan 8.270 nan 0.000 0.459 81 A N 2.970 125.876 122.820 0.144 0.000 2.475 81 A HA 0.194 4.514 4.320 0.000 0.000 0.293 81 A C 1.039 178.589 177.584 -0.058 0.000 1.252 81 A CA -0.259 51.762 52.037 -0.027 0.000 0.920 81 A CB 0.220 19.094 19.000 -0.210 0.000 1.125 81 A HN 0.545 nan 8.150 nan 0.000 0.528 82 V N 1.598 121.473 119.914 -0.066 0.000 3.608 82 V HA 0.372 4.492 4.120 0.000 0.000 0.269 82 V C 1.073 176.885 176.094 -0.470 0.000 1.245 82 V CA 1.442 63.682 62.300 -0.100 0.000 1.138 82 V CB -1.152 30.755 31.823 0.139 0.000 0.841 82 V HN 1.095 nan 8.190 nan 0.000 0.451 83 A N -0.021 122.462 122.820 -0.562 0.000 2.601 83 A HA 0.699 5.019 4.320 0.000 0.000 0.291 83 A C -1.922 175.425 177.584 -0.396 0.000 1.075 83 A CA -0.339 51.253 52.037 -0.742 0.000 0.671 83 A CB 1.704 19.684 19.000 -1.700 0.000 1.277 83 A HN -0.015 nan 8.150 nan 0.000 0.417 84 L N 1.655 122.711 121.223 -0.279 0.000 2.345 84 L HA 0.591 4.931 4.340 0.000 0.000 0.274 84 L C -0.182 176.636 176.870 -0.087 0.000 0.999 84 L CA -0.262 54.489 54.840 -0.149 0.000 0.849 84 L CB 0.937 42.934 42.059 -0.104 0.000 1.220 84 L HN 0.969 nan 8.230 nan 0.000 0.422 85 R N 4.172 124.633 120.500 -0.065 0.000 2.368 85 R HA 0.780 5.120 4.340 0.000 0.000 0.302 85 R C -0.981 175.302 176.300 -0.029 0.000 1.002 85 R CA -0.264 55.806 56.100 -0.050 0.000 0.929 85 R CB 1.561 31.827 30.300 -0.056 0.000 1.073 85 R HN 0.762 nan 8.270 nan 0.000 0.464 86 A N 4.055 126.831 122.820 -0.074 0.000 2.342 86 A HA 0.516 4.836 4.320 0.000 0.000 0.323 86 A C -1.670 175.850 177.584 -0.107 0.000 1.125 86 A CA -0.588 51.441 52.037 -0.012 0.000 0.785 86 A CB 0.799 19.802 19.000 0.005 0.000 1.221 86 A HN 0.717 nan 8.150 nan 0.000 0.463 87 Y N 0.551 120.857 120.300 0.011 0.000 2.420 87 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 87 Y C 0.622 176.539 175.900 0.028 0.000 1.094 87 Y CA -0.430 57.686 58.100 0.026 0.000 1.126 87 Y CB 1.755 40.231 38.460 0.026 0.000 1.217 87 Y HN 0.802 nan 8.280 nan 0.000 0.462 88 E N 0.914 121.216 120.200 0.170 0.000 2.212 88 E HA 0.372 4.722 4.350 0.000 0.000 0.268 88 E C -1.560 175.114 176.600 0.123 0.000 0.902 88 E CA -1.076 55.395 56.400 0.119 0.000 0.779 88 E CB 1.475 31.224 29.700 0.082 0.000 1.172 88 E HN 0.373 nan 8.360 nan 0.000 0.409 89 D N 2.715 123.170 120.400 0.092 0.000 2.317 89 D HA 0.170 4.810 4.640 0.000 0.000 0.252 89 D C -0.276 176.059 176.300 0.059 0.000 1.174 89 D CA 0.264 54.307 54.000 0.073 0.000 0.866 89 D CB 1.549 42.379 40.800 0.050 0.000 1.127 89 D HN 0.600 nan 8.370 nan 0.000 0.467 90 T N -0.919 113.671 114.554 0.060 0.000 2.901 90 T HA 0.462 4.812 4.350 0.000 0.000 0.293 90 T C -2.228 172.445 174.700 -0.045 0.000 1.084 90 T CA -1.913 60.212 62.100 0.041 0.000 1.008 90 T CB 2.023 70.965 68.868 0.123 0.000 1.170 90 T HN -0.156 nan 8.240 nan 0.000 0.509 91 P HA 0.052 nan 4.420 nan 0.000 0.226 91 P C -0.195 176.765 177.300 -0.565 0.000 1.146 91 P CA 0.933 63.776 63.100 -0.428 0.000 0.773 91 P CB -0.239 31.085 31.700 -0.627 0.000 0.772 92 Y N -1.505 118.815 120.300 0.034 0.000 2.720 92 Y HA 0.486 5.036 4.550 0.000 0.000 0.277 92 Y C 1.548 177.473 175.900 0.043 0.000 1.144 92 Y CA -0.076 58.045 58.100 0.035 0.000 1.221 92 Y CB 0.070 38.551 38.460 0.035 0.000 1.163 92 Y HN -0.058 nan 8.280 nan 0.000 0.537 93 G N 0.544 109.406 108.800 0.104 0.000 2.512 93 G HA2 -0.179 3.781 3.960 0.000 0.000 0.210 93 G HA3 -0.179 3.781 3.960 0.000 0.000 0.210 93 G C -0.868 174.103 174.900 0.118 0.000 1.295 93 G CA -1.043 44.116 45.100 0.097 0.000 0.934 93 G HN 0.173 nan 8.290 nan 0.000 0.554 94 Q N 0.263 120.139 119.800 0.127 0.000 2.235 94 Q HA 0.659 4.999 4.340 0.000 0.000 0.250 94 Q C 0.217 176.379 176.000 0.270 0.000 0.909 94 Q CA -0.236 55.678 55.803 0.186 0.000 0.910 94 Q CB 1.540 30.364 28.738 0.143 0.000 1.223 94 Q HN 0.517 nan 8.270 nan 0.000 0.432 95 R N 2.042 122.710 120.500 0.280 0.000 2.686 95 R HA 0.444 4.784 4.340 0.000 0.000 0.283 95 R C -2.713 173.621 176.300 0.056 0.000 0.978 95 R CA -2.256 53.964 56.100 0.199 0.000 0.897 95 R CB 1.689 32.062 30.300 0.123 0.000 1.192 95 R HN 0.372 nan 8.270 nan 0.000 0.457 96 P HA 0.024 nan 4.420 nan 0.000 0.267 96 P C -0.014 177.175 177.300 -0.185 0.000 1.205 96 P CA 0.131 62.960 63.100 -0.451 0.000 0.765 96 P CB 0.779 32.263 31.700 -0.360 0.000 0.828 97 L N 2.785 123.908 121.223 -0.167 0.000 2.187 97 L HA 0.168 4.508 4.340 0.000 0.000 0.197 97 L C 0.543 177.394 176.870 -0.031 0.000 1.090 97 L CA 1.374 56.181 54.840 -0.054 0.000 0.781 97 L CB 0.176 42.224 42.059 -0.018 0.000 0.956 97 L HN 0.474 nan 8.230 nan 0.000 0.463 98 T N -3.099 111.437 114.554 -0.031 0.000 2.693 98 T HA 0.454 4.804 4.350 0.000 0.000 0.304 98 T C -1.300 173.430 174.700 0.050 0.000 1.471 98 T CA -0.916 61.203 62.100 0.031 0.000 0.993 98 T CB 2.254 71.162 68.868 0.067 0.000 1.554 98 T HN 0.069 nan 8.240 nan 0.000 0.496 99 E N -0.294 119.996 120.200 0.150 0.000 2.340 99 E HA 0.639 4.989 4.350 0.000 0.000 0.273 99 E C -1.520 175.276 176.600 0.328 0.000 0.891 99 E CA -1.077 55.437 56.400 0.190 0.000 0.757 99 E CB 2.830 32.706 29.700 0.293 0.000 1.231 99 E HN 0.457 nan 8.360 nan 0.000 0.439 100 V N 2.396 122.438 119.914 0.212 0.000 2.350 100 V HA 0.340 4.460 4.120 0.000 0.000 0.285 100 V C -0.874 175.334 176.094 0.191 0.000 1.014 100 V CA -0.748 61.744 62.300 0.320 0.000 0.831 100 V CB 0.021 31.925 31.823 0.136 0.000 1.000 100 V HN 0.607 nan 8.190 nan 0.000 0.433 101 W N 2.753 124.183 121.300 0.217 0.000 2.380 101 W HA 0.722 5.382 4.660 0.000 0.000 0.441 101 W C 0.995 177.612 176.519 0.163 0.000 1.762 101 W CA -0.088 57.324 57.345 0.112 0.000 1.905 101 W CB 0.871 30.295 29.460 -0.060 0.000 1.624 101 W HN 0.611 nan 8.180 nan 0.000 0.717 102 T N -3.434 111.338 114.554 0.363 0.000 2.676 102 T HA 0.386 4.736 4.350 0.000 0.000 0.269 102 T C -0.141 174.465 174.700 -0.156 0.000 0.952 102 T CA -0.519 61.612 62.100 0.051 0.000 1.040 102 T CB 1.559 70.358 68.868 -0.115 0.000 1.352 102 T HN 0.347 nan 8.240 nan 0.000 0.554 103 D N -0.366 119.820 120.400 -0.357 0.000 2.514 103 D HA 0.123 4.763 4.640 0.000 0.000 0.249 103 D C 0.035 175.927 176.300 -0.680 0.000 1.036 103 D CA 0.188 53.955 54.000 -0.389 0.000 0.911 103 D CB 0.369 41.094 40.800 -0.125 0.000 1.145 103 D HN 0.617 nan 8.370 nan 0.000 0.495 104 E N 0.757 120.647 120.200 -0.518 0.000 2.166 104 E HA 0.257 4.607 4.350 0.000 0.000 0.279 104 E C -0.759 175.597 176.600 -0.407 0.000 1.095 104 E CA 0.196 56.398 56.400 -0.330 0.000 0.888 104 E CB 0.458 30.076 29.700 -0.136 0.000 1.041 104 E HN 0.050 nan 8.360 nan 0.000 0.414 105 F N 0.927 120.954 119.950 0.128 0.000 2.546 105 F HA 0.187 4.714 4.527 0.000 0.000 0.320 105 F C 0.687 176.582 175.800 0.159 0.000 1.076 105 F CA -1.199 56.901 58.000 0.167 0.000 0.928 105 F CB 1.351 40.435 39.000 0.139 0.000 1.189 105 F HN 0.437 nan 8.300 nan 0.000 0.465 106 H N 1.412 120.691 119.070 0.347 0.000 2.848 106 H HA -0.003 4.553 4.556 0.000 0.000 0.341 106 H C 1.228 176.654 175.328 0.163 0.000 1.060 106 H CA 0.686 56.874 56.048 0.234 0.000 1.444 106 H CB 1.645 31.583 29.762 0.293 0.000 1.446 106 H HN 0.846 nan 8.280 nan 0.000 0.583 107 S N 2.971 118.457 115.700 -0.357 0.000 2.444 107 S HA -0.202 4.268 4.470 0.000 0.000 0.244 107 S C 0.732 175.324 174.600 -0.014 0.000 1.025 107 S CA 1.775 59.874 58.200 -0.168 0.000 0.995 107 S CB -0.063 62.998 63.200 -0.231 0.000 0.781 107 S HN 0.803 nan 8.310 nan 0.000 0.496 108 E N -0.340 119.958 120.200 0.162 0.000 2.887 108 E HA 0.311 4.661 4.350 0.000 0.000 0.206 108 E C 0.638 177.321 176.600 0.139 0.000 0.983 108 E CA -0.219 56.288 56.400 0.179 0.000 1.141 108 E CB 0.526 30.348 29.700 0.203 0.000 1.061 108 E HN 0.328 nan 8.360 nan 0.000 0.468 109 L N 1.905 123.190 121.223 0.105 0.000 2.376 109 L HA -0.061 4.279 4.340 0.000 0.000 0.219 109 L C 1.528 178.350 176.870 -0.081 0.000 1.133 109 L CA 1.557 56.356 54.840 -0.067 0.000 0.816 109 L CB 0.042 42.031 42.059 -0.116 0.000 0.933 109 L HN 0.123 nan 8.230 nan 0.000 0.449 110 D N -1.436 118.934 120.400 -0.050 0.000 2.352 110 D HA -0.154 4.486 4.640 0.000 0.000 0.232 110 D C 1.695 177.970 176.300 -0.043 0.000 1.055 110 D CA 0.226 54.185 54.000 -0.068 0.000 0.891 110 D CB -0.193 40.571 40.800 -0.060 0.000 0.897 110 D HN 0.374 nan 8.370 nan 0.000 0.529 111 R N -0.400 120.085 120.500 -0.024 0.000 2.246 111 R HA 0.094 4.434 4.340 0.000 0.000 0.199 111 R C 1.160 177.449 176.300 -0.018 0.000 0.984 111 R CA 0.862 56.954 56.100 -0.012 0.000 1.015 111 R CB 0.427 30.730 30.300 0.006 0.000 0.930 111 R HN 0.155 nan 8.270 nan 0.000 0.475 112 T N -0.666 113.869 114.554 -0.031 0.000 3.028 112 T HA 0.282 4.632 4.350 0.000 0.000 0.250 112 T C 0.452 175.130 174.700 -0.037 0.000 0.979 112 T CA 0.092 62.177 62.100 -0.024 0.000 1.004 112 T CB 0.516 69.375 68.868 -0.014 0.000 1.120 112 T HN -0.082 nan 8.240 nan 0.000 0.482 113 L N 0.954 122.137 121.223 -0.066 0.000 2.286 113 L HA 0.596 4.936 4.340 0.000 0.000 0.265 113 L C -0.845 175.945 176.870 -0.133 0.000 1.012 113 L CA -1.169 53.615 54.840 -0.093 0.000 0.818 113 L CB 1.128 43.123 42.059 -0.105 0.000 1.337 113 L HN -0.106 nan 8.230 nan 0.000 0.438 114 D N 1.433 121.733 120.400 -0.166 0.000 2.499 114 D HA 0.241 4.881 4.640 0.000 0.000 0.225 114 D C -0.275 175.856 176.300 -0.282 0.000 1.124 114 D CA -0.139 53.753 54.000 -0.179 0.000 0.938 114 D CB 1.246 41.956 40.800 -0.151 0.000 1.014 114 D HN 0.063 nan 8.370 nan 0.000 0.517 115 V N 3.277 123.000 119.914 -0.319 0.000 2.814 115 V HA -0.028 4.092 4.120 0.000 0.000 0.307 115 V C -1.745 174.088 176.094 -0.435 0.000 1.089 115 V CA -0.763 61.231 62.300 -0.511 0.000 1.212 115 V CB -0.257 31.244 31.823 -0.538 0.000 0.912 115 V HN 0.334 nan 8.190 nan 0.000 0.497 116 P HA 0.236 nan 4.420 nan 0.000 0.276 116 P C 0.329 177.603 177.300 -0.042 0.000 1.235 116 P CA -0.090 62.837 63.100 -0.288 0.000 0.772 116 P CB 0.749 32.239 31.700 -0.351 0.000 0.871 117 E N 0.545 120.731 120.200 -0.024 0.000 2.330 117 E HA 0.060 4.410 4.350 0.000 0.000 0.200 117 E C -0.311 176.327 176.600 0.064 0.000 0.922 117 E CA 0.396 56.819 56.400 0.038 0.000 0.935 117 E CB 0.436 30.139 29.700 0.005 0.000 0.917 117 E HN 0.497 nan 8.360 nan 0.000 0.491 118 D N 0.128 120.556 120.400 0.048 0.000 2.620 118 D HA 0.274 4.914 4.640 0.000 0.000 0.252 118 D C -1.296 175.078 176.300 0.124 0.000 1.207 118 D CA -0.223 53.819 54.000 0.071 0.000 0.884 118 D CB 1.622 42.443 40.800 0.035 0.000 1.262 118 D HN 0.028 nan 8.370 nan 0.000 0.552 119 H N 0.363 119.448 119.070 0.026 0.000 3.012 119 H HA 0.317 4.873 4.556 0.000 0.000 0.367 119 H C -1.825 173.535 175.328 0.053 0.000 1.211 119 H CA -0.630 55.439 56.048 0.035 0.000 1.139 119 H CB 1.963 31.765 29.762 0.068 0.000 1.838 119 H HN 0.063 nan 8.280 nan 0.000 0.550 120 D N 4.275 124.331 120.400 -0.575 0.000 2.458 120 D HA 0.245 4.885 4.640 0.000 0.000 0.258 120 D C -1.985 173.981 176.300 -0.557 0.000 1.134 120 D CA -2.136 51.625 54.000 -0.398 0.000 0.915 120 D CB 1.571 42.256 40.800 -0.191 0.000 1.028 120 D HN 0.357 nan 8.370 nan 0.000 0.508 121 P HA -0.106 nan 4.420 nan 0.000 0.216 121 P C 0.422 177.682 177.300 -0.065 0.000 1.153 121 P CA 1.218 64.234 63.100 -0.141 0.000 0.858 121 P CB 0.471 32.181 31.700 0.016 0.000 0.789 122 D N -0.844 119.518 120.400 -0.064 0.000 2.149 122 D HA -0.064 4.576 4.640 0.000 0.000 0.201 122 D C 2.042 178.323 176.300 -0.030 0.000 0.972 122 D CA 1.143 55.124 54.000 -0.031 0.000 0.835 122 D CB -0.665 40.120 40.800 -0.024 0.000 0.966 122 D HN 0.044 nan 8.370 nan 0.000 0.476 123 A N 1.125 123.912 122.820 -0.055 0.000 1.877 123 A HA -0.064 4.256 4.320 0.000 0.000 0.216 123 A C 2.275 179.851 177.584 -0.013 0.000 1.186 123 A CA 1.976 53.991 52.037 -0.036 0.000 0.620 123 A CB -0.964 18.006 19.000 -0.051 0.000 0.822 123 A HN 0.251 nan 8.150 nan 0.000 0.443 124 A N -0.584 122.226 122.820 -0.016 0.000 1.873 124 A HA -0.167 4.153 4.320 0.000 0.000 0.215 124 A C 2.043 179.651 177.584 0.040 0.000 1.186 124 A CA 1.753 53.815 52.037 0.041 0.000 0.616 124 A CB -0.625 18.443 19.000 0.113 0.000 0.823 124 A HN 0.644 nan 8.150 nan 0.000 0.442 125 E N -0.363 119.855 120.200 0.030 0.000 2.097 125 E HA -0.276 4.074 4.350 0.000 0.000 0.196 125 E C 2.047 178.663 176.600 0.026 0.000 1.000 125 E CA 1.517 57.934 56.400 0.028 0.000 0.804 125 E CB -0.153 29.558 29.700 0.019 0.000 0.740 125 E HN 0.754 nan 8.360 nan 0.000 0.454 126 E N 0.348 120.559 120.200 0.018 0.000 2.058 126 E HA -0.300 4.050 4.350 0.000 0.000 0.194 126 E C 2.196 178.812 176.600 0.026 0.000 0.997 126 E CA 1.504 57.915 56.400 0.018 0.000 0.801 126 E CB -0.111 29.594 29.700 0.009 0.000 0.746 126 E HN 0.291 nan 8.360 nan 0.000 0.450 127 Q N 0.345 120.161 119.800 0.026 0.000 2.135 127 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 127 Q C 2.176 178.200 176.000 0.039 0.000 0.981 127 Q CA 1.747 57.568 55.803 0.030 0.000 0.856 127 Q CB -0.100 28.656 28.738 0.030 0.000 0.902 127 Q HN 0.421 nan 8.270 nan 0.000 0.425 128 I N 0.133 120.728 120.570 0.042 0.000 2.202 128 I HA -0.280 3.890 4.170 0.000 0.000 0.242 128 I C 2.404 178.566 176.117 0.076 0.000 1.091 128 I CA 1.224 62.554 61.300 0.050 0.000 1.368 128 I CB -0.304 37.719 38.000 0.039 0.000 1.058 128 I HN 0.215 nan 8.210 nan 0.000 0.410 129 R N 0.584 121.127 120.500 0.072 0.000 2.092 129 R HA -0.139 4.201 4.340 0.000 0.000 0.231 129 R C 1.748 178.095 176.300 0.079 0.000 1.119 129 R CA 1.295 57.454 56.100 0.098 0.000 0.970 129 R CB -0.480 29.861 30.300 0.067 0.000 0.864 129 R HN 0.384 nan 8.270 nan 0.000 0.440 130 D N 1.043 121.473 120.400 0.050 0.000 2.144 130 D HA -0.090 4.550 4.640 0.000 0.000 0.199 130 D C 1.880 178.205 176.300 0.042 0.000 0.984 130 D CA 1.401 55.420 54.000 0.032 0.000 0.834 130 D CB -0.089 40.726 40.800 0.024 0.000 0.955 130 D HN 0.236 nan 8.370 nan 0.000 0.465 131 A N 0.527 123.386 122.820 0.064 0.000 1.902 131 A HA -0.229 4.091 4.320 0.000 0.000 0.217 131 A C 2.044 179.698 177.584 0.116 0.000 1.181 131 A CA 1.773 53.855 52.037 0.075 0.000 0.623 131 A CB -0.807 18.238 19.000 0.074 0.000 0.818 131 A HN 0.264 nan 8.150 nan 0.000 0.443 132 H N 0.171 119.251 119.070 0.016 0.000 2.387 132 H HA -0.036 4.520 4.556 0.000 0.000 0.299 132 H C 1.820 177.154 175.328 0.011 0.000 1.090 132 H CA 1.917 57.974 56.048 0.014 0.000 1.332 132 H CB -0.214 29.555 29.762 0.012 0.000 1.386 132 H HN 0.631 nan 8.280 nan 0.000 0.516 133 E N -0.207 119.929 120.200 -0.106 0.000 2.051 133 E HA -0.112 4.238 4.350 0.000 0.000 0.192 133 E C 2.276 178.825 176.600 -0.085 0.000 0.991 133 E CA 0.878 57.179 56.400 -0.165 0.000 0.799 133 E CB -0.161 29.487 29.700 -0.086 0.000 0.748 133 E HN 0.575 nan 8.360 nan 0.000 0.449 134 A N 0.458 123.265 122.820 -0.021 0.000 2.125 134 A HA 0.033 4.353 4.320 0.000 0.000 0.219 134 A C 1.740 179.331 177.584 0.013 0.000 1.156 134 A CA 1.125 53.162 52.037 -0.000 0.000 0.671 134 A CB -0.601 18.409 19.000 0.017 0.000 0.794 134 A HN 0.374 nan 8.150 nan 0.000 0.459 135 G N -0.869 107.950 108.800 0.033 0.000 2.212 135 G HA2 -0.187 3.773 3.960 0.000 0.000 0.255 135 G HA3 -0.187 3.773 3.960 0.000 0.000 0.255 135 G C -0.050 174.891 174.900 0.068 0.000 1.062 135 G CA 0.401 45.539 45.100 0.062 0.000 0.815 135 G HN 0.473 nan 8.290 nan 0.000 0.497 136 D N -0.847 119.600 120.400 0.078 0.000 2.503 136 D HA 0.135 4.775 4.640 0.000 0.000 0.218 136 D C 0.841 177.189 176.300 0.080 0.000 1.183 136 D CA -0.327 53.714 54.000 0.068 0.000 0.827 136 D CB 0.727 41.561 40.800 0.056 0.000 1.034 136 D HN 0.400 nan 8.370 nan 0.000 0.510 137 L N 1.817 123.099 121.223 0.097 0.000 2.313 137 L HA 0.449 4.789 4.340 0.000 0.000 0.282 137 L C 0.747 177.655 176.870 0.063 0.000 1.092 137 L CA 0.034 54.922 54.840 0.081 0.000 0.831 137 L CB 0.934 43.032 42.059 0.065 0.000 1.159 137 L HN -0.077 nan 8.230 nan 0.000 0.442 138 G N 3.589 112.442 108.800 0.087 0.000 2.525 138 G HA2 0.221 4.181 3.960 0.000 0.000 0.287 138 G HA3 0.221 4.181 3.960 0.000 0.000 0.287 138 G C -0.582 174.347 174.900 0.049 0.000 1.350 138 G CA -0.244 44.900 45.100 0.073 0.000 1.039 138 G HN 0.810 nan 8.290 nan 0.000 0.513 139 D N -1.194 119.204 120.400 -0.003 0.000 2.307 139 D HA -0.001 4.639 4.640 0.000 0.000 0.234 139 D C -0.209 176.095 176.300 0.008 0.000 1.308 139 D CA 0.395 54.367 54.000 -0.047 0.000 0.886 139 D CB 0.489 41.215 40.800 -0.122 0.000 1.202 139 D HN 0.162 nan 8.370 nan 0.000 0.479 140 L N -0.171 121.025 121.223 -0.046 0.000 2.362 140 L HA 0.548 4.888 4.340 0.000 0.000 0.275 140 L C 0.405 177.227 176.870 -0.080 0.000 0.998 140 L CA -0.846 53.984 54.840 -0.015 0.000 0.820 140 L CB 1.777 43.805 42.059 -0.051 0.000 1.270 140 L HN 0.319 nan 8.230 nan 0.000 0.415 141 R N 3.216 123.705 120.500 -0.018 0.000 2.837 141 R HA 0.764 5.104 4.340 0.000 0.000 0.271 141 R C -1.465 174.789 176.300 -0.076 0.000 0.993 141 R CA -0.997 55.047 56.100 -0.094 0.000 0.931 141 R CB 2.466 32.736 30.300 -0.051 0.000 1.206 141 R HN 0.427 nan 8.270 nan 0.000 0.474 142 L N 2.408 123.559 121.223 -0.119 0.000 2.322 142 L HA 0.463 4.803 4.340 0.000 0.000 0.281 142 L C -0.250 176.568 176.870 -0.087 0.000 1.014 142 L CA -1.095 53.668 54.840 -0.128 0.000 0.815 142 L CB 1.522 43.481 42.059 -0.167 0.000 1.247 142 L HN 0.353 nan 8.230 nan 0.000 0.421 143 I N 2.348 122.840 120.570 -0.131 0.000 2.471 143 I HA 0.185 4.355 4.170 0.000 0.000 0.286 143 I C 0.377 176.462 176.117 -0.053 0.000 1.079 143 I CA 0.490 61.738 61.300 -0.086 0.000 1.398 143 I CB 0.644 38.525 38.000 -0.199 0.000 1.403 143 I HN 0.602 nan 8.210 nan 0.000 0.530 144 T N 6.380 120.958 114.554 0.039 0.000 2.907 144 T HA 0.567 4.917 4.350 0.000 0.000 0.292 144 T C -0.416 174.361 174.700 0.128 0.000 1.043 144 T CA -0.539 61.603 62.100 0.071 0.000 1.003 144 T CB 2.255 71.172 68.868 0.082 0.000 1.084 144 T HN 0.715 nan 8.240 nan 0.000 0.483 145 H N -0.570 118.520 119.070 0.033 0.000 3.016 145 H HA 0.653 5.209 4.556 0.000 0.000 0.362 145 H C -0.890 174.419 175.328 -0.031 0.000 1.233 145 H CA -0.852 55.205 56.048 0.014 0.000 1.124 145 H CB 1.290 31.079 29.762 0.045 0.000 1.850 145 H HN 0.708 nan 8.280 nan 0.000 0.549 146 T N -0.959 113.626 114.554 0.053 0.000 2.897 146 T HA 0.483 4.833 4.350 0.000 0.000 0.278 146 T C 0.064 174.812 174.700 0.081 0.000 0.981 146 T CA -0.766 61.326 62.100 -0.013 0.000 0.973 146 T CB 1.267 70.193 68.868 0.097 0.000 1.092 146 T HN 0.355 nan 8.240 nan 0.000 0.543 147 V N 2.715 122.635 119.914 0.010 0.000 2.271 147 V HA 0.272 4.392 4.120 0.000 0.000 0.259 147 V C -1.824 174.263 176.094 -0.012 0.000 1.030 147 V CA -1.526 60.723 62.300 -0.085 0.000 0.957 147 V CB 0.346 32.082 31.823 -0.146 0.000 1.186 147 V HN 0.712 nan 8.190 nan 0.000 0.471 148 P HA -0.188 nan 4.420 nan 0.000 0.217 148 P C 1.357 178.594 177.300 -0.105 0.000 1.148 148 P CA 1.342 64.353 63.100 -0.149 0.000 0.834 148 P CB 0.371 31.974 31.700 -0.162 0.000 0.783 149 D N -0.961 119.418 120.400 -0.034 0.000 2.190 149 D HA -0.157 4.483 4.640 0.000 0.000 0.200 149 D C 1.823 178.138 176.300 0.025 0.000 0.992 149 D CA 1.317 55.328 54.000 0.019 0.000 0.854 149 D CB -0.561 40.309 40.800 0.117 0.000 0.936 149 D HN 0.040 nan 8.370 nan 0.000 0.462 150 A N -0.530 122.308 122.820 0.031 0.000 2.168 150 A HA 0.081 4.401 4.320 0.000 0.000 0.215 150 A C 0.765 178.370 177.584 0.034 0.000 1.152 150 A CA 0.332 52.399 52.037 0.049 0.000 0.716 150 A CB 0.291 19.331 19.000 0.067 0.000 0.794 150 A HN 0.088 nan 8.150 nan 0.000 0.465 151 V N 0.804 120.713 119.914 -0.008 0.000 2.277 151 V HA 0.190 4.311 4.120 0.000 0.000 0.269 151 V C -1.835 174.208 176.094 -0.085 0.000 1.036 151 V CA -1.058 61.227 62.300 -0.025 0.000 0.821 151 V CB 1.111 32.904 31.823 -0.050 0.000 1.052 151 V HN 0.180 nan 8.190 nan 0.000 0.462 152 P HA -0.109 nan 4.420 nan 0.000 0.216 152 P C 1.707 178.908 177.300 -0.165 0.000 1.150 152 P CA 1.231 64.279 63.100 -0.087 0.000 0.837 152 P CB 0.276 31.946 31.700 -0.050 0.000 0.786 153 S N -1.205 114.334 115.700 -0.268 0.000 2.447 153 S HA -0.019 4.451 4.470 0.000 0.000 0.233 153 S C 0.913 175.251 174.600 -0.437 0.000 1.006 153 S CA 0.530 58.423 58.200 -0.512 0.000 0.957 153 S CB -0.509 61.968 63.200 -1.205 0.000 0.773 153 S HN -0.049 nan 8.310 nan 0.000 0.507 154 V N 3.146 122.878 119.914 -0.304 0.000 2.383 154 V HA 0.187 4.307 4.120 0.000 0.000 0.275 154 V C -1.580 174.405 176.094 -0.182 0.000 1.036 154 V CA -1.545 60.609 62.300 -0.244 0.000 0.889 154 V CB 1.170 32.764 31.823 -0.382 0.000 0.985 154 V HN 0.123 nan 8.190 nan 0.000 0.459 155 P HA -0.085 nan 4.420 nan 0.000 0.218 155 P C 0.403 177.658 177.300 -0.074 0.000 1.149 155 P CA 0.749 63.797 63.100 -0.086 0.000 0.817 155 P CB 0.111 31.776 31.700 -0.058 0.000 0.785 156 K N 0.309 120.657 120.400 -0.087 0.000 2.258 156 K HA 0.131 4.451 4.320 0.000 0.000 0.264 156 K C 0.265 176.827 176.600 -0.064 0.000 1.007 156 K CA 0.123 56.373 56.287 -0.062 0.000 0.941 156 K CB 0.938 33.410 32.500 -0.046 0.000 0.966 156 K HN -0.074 nan 8.250 nan 0.000 0.480 157 K N 0.820 121.207 120.400 -0.022 0.000 2.474 157 K HA 0.041 4.361 4.320 0.000 0.000 0.202 157 K C -0.016 176.597 176.600 0.021 0.000 1.248 157 K CA -0.164 56.126 56.287 0.004 0.000 0.946 157 K CB 0.558 33.074 32.500 0.026 0.000 1.102 157 K HN 0.532 nan 8.250 nan 0.000 0.541 158 K N 3.399 123.809 120.400 0.017 0.000 2.419 158 K HA 0.065 4.385 4.320 0.000 0.000 0.282 158 K C -2.609 174.014 176.600 0.037 0.000 1.056 158 K CA -1.426 54.875 56.287 0.023 0.000 1.035 158 K CB 0.389 32.901 32.500 0.020 0.000 0.921 158 K HN -0.222 nan 8.250 nan 0.000 0.472 159 P HA 0.051 nan 4.420 nan 0.000 0.272 159 P C -1.238 176.122 177.300 0.100 0.000 1.223 159 P CA -0.136 63.015 63.100 0.084 0.000 0.784 159 P CB 0.602 32.328 31.700 0.043 0.000 0.923 160 D N 0.996 121.486 120.400 0.150 0.000 2.233 160 D HA 0.257 4.897 4.640 0.000 0.000 0.240 160 D C -0.526 175.846 176.300 0.119 0.000 1.074 160 D CA -0.067 54.001 54.000 0.115 0.000 0.838 160 D CB 1.225 42.087 40.800 0.104 0.000 1.124 160 D HN -0.032 nan 8.370 nan 0.000 0.475 161 V N 4.313 124.289 119.914 0.103 0.000 2.398 161 V HA 0.490 4.610 4.120 0.000 0.000 0.286 161 V C 0.393 176.547 176.094 0.100 0.000 1.026 161 V CA -0.585 61.789 62.300 0.123 0.000 0.868 161 V CB 1.276 33.173 31.823 0.122 0.000 0.982 161 V HN 0.479 nan 8.190 nan 0.000 0.443 162 M N 2.538 122.202 119.600 0.107 0.000 2.593 162 M HA 0.703 5.183 4.480 0.000 0.000 0.290 162 M C -1.004 175.383 176.300 0.146 0.000 1.244 162 M CA -0.728 54.646 55.300 0.123 0.000 0.857 162 M CB 2.319 34.992 32.600 0.121 0.000 1.738 162 M HN 0.624 nan 8.290 nan 0.000 0.461 163 E N 1.063 121.376 120.200 0.188 0.000 2.156 163 E HA 0.575 4.925 4.350 0.000 0.000 0.279 163 E C -1.344 175.392 176.600 0.226 0.000 0.965 163 E CA -0.250 56.253 56.400 0.172 0.000 0.789 163 E CB 1.478 31.294 29.700 0.193 0.000 1.098 163 E HN 0.750 nan 8.360 nan 0.000 0.397 164 T N 4.237 118.822 114.554 0.051 0.000 2.812 164 T HA 0.290 4.640 4.350 0.000 0.000 0.282 164 T C -0.206 174.167 174.700 -0.544 0.000 0.990 164 T CA -0.684 61.321 62.100 -0.158 0.000 0.960 164 T CB 1.188 70.076 68.868 0.033 0.000 0.948 164 T HN 0.478 nan 8.240 nan 0.000 0.438 165 R N 2.117 121.826 120.500 -1.318 0.000 2.694 165 R HA 0.426 4.766 4.340 0.000 0.000 0.268 165 R C -0.983 174.958 176.300 -0.598 0.000 1.061 165 R CA -0.187 55.295 56.100 -1.031 0.000 1.133 165 R CB 0.316 29.648 30.300 -1.614 0.000 1.020 165 R HN 0.415 nan 8.270 nan 0.000 0.475 166 V N 3.533 123.230 119.914 -0.362 0.000 2.409 166 V HA 0.521 4.641 4.120 0.000 0.000 0.291 166 V C 0.504 176.496 176.094 -0.170 0.000 1.020 166 V CA -0.416 61.758 62.300 -0.210 0.000 0.848 166 V CB 1.396 33.141 31.823 -0.129 0.000 0.990 166 V HN 0.974 nan 8.190 nan 0.000 0.430 167 G N 2.131 110.849 108.800 -0.138 0.000 2.511 167 G HA2 0.896 4.856 3.960 0.000 0.000 0.318 167 G HA3 0.896 4.856 3.960 0.000 0.000 0.318 167 G C -0.137 174.709 174.900 -0.091 0.000 1.210 167 G CA -0.097 44.940 45.100 -0.105 0.000 0.969 167 G HN 1.203 nan 8.290 nan 0.000 0.484 168 G N -1.144 107.606 108.800 -0.083 0.000 2.452 168 G HA2 0.569 4.529 3.960 0.000 0.000 0.224 168 G HA3 0.569 4.529 3.960 0.000 0.000 0.224 168 G C 0.584 175.438 174.900 -0.078 0.000 1.208 168 G CA 0.507 45.549 45.100 -0.096 0.000 0.946 168 G HN 1.287 nan 8.290 nan 0.000 0.481 169 G N 0.209 108.959 108.800 -0.083 0.000 2.781 169 G HA2 0.414 4.375 3.960 0.000 0.000 0.157 169 G HA3 0.414 4.375 3.960 0.000 0.000 0.157 169 G C 1.171 176.043 174.900 -0.047 0.000 1.823 169 G CA 1.651 46.714 45.100 -0.061 0.000 0.932 169 G HN 1.890 nan 8.290 nan 0.000 0.398 170 S N -0.418 115.260 115.700 -0.036 0.000 2.603 170 S HA 0.249 4.719 4.470 0.000 0.000 0.268 170 S C 1.608 176.180 174.600 -0.047 0.000 1.317 170 S CA 0.037 58.224 58.200 -0.023 0.000 1.012 170 S CB 1.582 64.783 63.200 0.003 0.000 0.926 170 S HN 1.116 nan 8.310 nan 0.000 0.539 171 V N 0.072 119.943 119.914 -0.072 0.000 2.343 171 V HA -0.124 3.996 4.120 0.000 0.000 0.247 171 V C 2.277 178.268 176.094 -0.170 0.000 1.051 171 V CA 1.994 64.195 62.300 -0.164 0.000 1.036 171 V CB -1.925 29.715 31.823 -0.305 0.000 0.654 171 V HN 0.840 nan 8.190 nan 0.000 0.451 172 S N 0.513 116.160 115.700 -0.088 0.000 2.359 172 S HA -0.224 4.246 4.470 0.000 0.000 0.224 172 S C 1.812 176.410 174.600 -0.003 0.000 1.035 172 S CA 1.897 60.099 58.200 0.004 0.000 1.018 172 S CB -0.591 62.681 63.200 0.120 0.000 0.876 172 S HN 0.701 nan 8.310 nan 0.000 0.448 173 D N 1.141 121.537 120.400 -0.007 0.000 2.117 173 D HA -0.097 4.543 4.640 0.000 0.000 0.198 173 D C 2.209 178.511 176.300 0.003 0.000 0.982 173 D CA 1.036 55.032 54.000 -0.006 0.000 0.828 173 D CB -0.211 40.575 40.800 -0.023 0.000 0.967 173 D HN 0.531 nan 8.370 nan 0.000 0.464 174 R N 0.867 121.355 120.500 -0.019 0.000 2.189 174 R HA 0.035 4.375 4.340 0.000 0.000 0.218 174 R C 2.403 178.713 176.300 0.017 0.000 1.074 174 R CA 0.539 56.647 56.100 0.013 0.000 0.991 174 R CB -0.686 29.594 30.300 -0.032 0.000 0.883 174 R HN 0.165 nan 8.270 nan 0.000 0.457 175 L N 1.029 122.235 121.223 -0.029 0.000 2.027 175 L HA -0.155 4.185 4.340 0.000 0.000 0.206 175 L C 1.355 178.216 176.870 -0.015 0.000 1.074 175 L CA 1.789 56.605 54.840 -0.040 0.000 0.745 175 L CB -0.329 41.693 42.059 -0.062 0.000 0.898 175 L HN 0.284 nan 8.230 nan 0.000 0.433 176 D N -1.193 119.212 120.400 0.008 0.000 2.117 176 D HA -0.260 4.380 4.640 0.000 0.000 0.197 176 D C 1.919 178.233 176.300 0.023 0.000 0.987 176 D CA 1.492 55.501 54.000 0.015 0.000 0.829 176 D CB -0.260 40.555 40.800 0.025 0.000 0.961 176 D HN 0.487 nan 8.370 nan 0.000 0.460 177 H N 1.216 120.253 119.070 -0.054 0.000 2.352 177 H HA -0.079 4.477 4.556 0.000 0.000 0.299 177 H C 1.852 177.135 175.328 -0.075 0.000 1.097 177 H CA 2.099 58.109 56.048 -0.063 0.000 1.311 177 H CB -0.195 29.524 29.762 -0.072 0.000 1.377 177 H HN 0.075 nan 8.280 nan 0.000 0.504 178 A N 0.571 123.298 122.820 -0.155 0.000 1.841 178 A HA -0.089 4.231 4.320 0.000 0.000 0.214 178 A C 2.654 180.127 177.584 -0.184 0.000 1.195 178 A CA 1.491 53.398 52.037 -0.216 0.000 0.611 178 A CB -1.033 17.891 19.000 -0.126 0.000 0.835 178 A HN 0.459 nan 8.150 nan 0.000 0.443 179 L N -0.271 120.887 121.223 -0.109 0.000 2.043 179 L HA -0.265 4.075 4.340 0.000 0.000 0.212 179 L C 2.259 179.075 176.870 -0.090 0.000 1.075 179 L CA 1.648 56.441 54.840 -0.079 0.000 0.752 179 L CB -0.765 41.270 42.059 -0.040 0.000 0.891 179 L HN 0.411 nan 8.230 nan 0.000 0.432 180 D N 0.257 120.595 120.400 -0.103 0.000 2.087 180 D HA -0.193 4.447 4.640 0.000 0.000 0.192 180 D C 2.261 178.488 176.300 -0.123 0.000 0.993 180 D CA 1.523 55.467 54.000 -0.094 0.000 0.828 180 D CB -0.156 40.596 40.800 -0.080 0.000 0.968 180 D HN 0.321 nan 8.370 nan 0.000 0.448 181 I N 1.002 121.449 120.570 -0.206 0.000 2.087 181 I HA -0.299 3.871 4.170 0.000 0.000 0.240 181 I C 2.598 178.632 176.117 -0.138 0.000 1.054 181 I CA 0.959 62.138 61.300 -0.202 0.000 1.311 181 I CB -0.560 37.248 38.000 -0.320 0.000 1.024 181 I HN -0.100 nan 8.210 nan 0.000 0.402 182 V N 0.802 120.628 119.914 -0.147 0.000 2.219 182 V HA -0.302 3.818 4.120 0.000 0.000 0.248 182 V C 2.531 178.581 176.094 -0.074 0.000 1.053 182 V CA 2.086 64.318 62.300 -0.114 0.000 1.009 182 V CB -0.905 30.845 31.823 -0.121 0.000 0.636 182 V HN 0.419 nan 8.190 nan 0.000 0.445 183 E N 0.444 120.608 120.200 -0.060 0.000 2.113 183 E HA -0.280 4.070 4.350 0.000 0.000 0.210 183 E C 1.889 178.464 176.600 -0.041 0.000 1.040 183 E CA 1.923 58.299 56.400 -0.039 0.000 0.847 183 E CB -0.849 28.832 29.700 -0.031 0.000 0.755 183 E HN 0.689 nan 8.360 nan 0.000 0.459 184 D N -0.725 119.650 120.400 -0.041 0.000 2.242 184 D HA -0.175 4.465 4.640 0.000 0.000 0.193 184 D C 1.680 177.963 176.300 -0.028 0.000 1.005 184 D CA 2.243 56.225 54.000 -0.029 0.000 0.856 184 D CB -0.215 40.571 40.800 -0.024 0.000 1.001 184 D HN 0.459 nan 8.370 nan 0.000 0.452 185 G N -2.981 105.806 108.800 -0.021 0.000 4.225 185 G HA2 0.297 4.257 3.960 0.000 0.000 0.177 185 G HA3 0.297 4.257 3.960 0.000 0.000 0.177 185 G C 0.992 175.904 174.900 0.021 0.000 0.949 185 G CA 0.629 45.723 45.100 -0.009 0.000 0.796 185 G HN 0.628 nan 8.290 nan 0.000 0.504 186 G N 0.363 109.169 108.800 0.009 0.000 2.225 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 186 G C 0.210 175.208 174.900 0.163 0.000 0.988 186 G CA 0.788 45.904 45.100 0.027 0.000 0.625 186 G HN 0.912 nan 8.290 nan 0.000 0.527 187 E N 2.030 122.311 120.200 0.134 0.000 2.498 187 E HA 0.316 4.666 4.350 0.000 0.000 0.252 187 E C 0.612 177.352 176.600 0.234 0.000 1.025 187 E CA 0.079 56.575 56.400 0.159 0.000 0.938 187 E CB 0.053 29.805 29.700 0.087 0.000 0.947 187 E HN 0.688 nan 8.360 nan 0.000 0.478 188 H N 1.493 120.607 119.070 0.074 0.000 3.008 188 H HA 0.780 5.336 4.556 0.000 0.000 0.354 188 H C -1.500 173.929 175.328 0.168 0.000 1.252 188 H CA -0.980 55.122 56.048 0.091 0.000 1.117 188 H CB 1.048 30.864 29.762 0.091 0.000 1.857 188 H HN 0.420 nan 8.280 nan 0.000 0.547 189 A N 1.033 123.849 122.820 -0.006 0.000 2.437 189 A HA 0.455 4.775 4.320 0.000 0.000 0.292 189 A C 1.154 178.295 177.584 -0.738 0.000 1.173 189 A CA -0.482 51.398 52.037 -0.262 0.000 0.785 189 A CB 1.701 20.614 19.000 -0.145 0.000 1.351 189 A HN 0.778 nan 8.150 nan 0.000 0.431 190 M N 0.797 119.738 119.600 -1.100 0.000 2.144 190 M HA -0.188 4.292 4.480 0.000 0.000 0.260 190 M C 1.420 177.474 176.300 -0.411 0.000 1.067 190 M CA 2.170 56.878 55.300 -0.987 0.000 1.095 190 M CB -0.488 31.714 32.600 -0.664 0.000 1.365 190 M HN 0.786 nan 8.290 nan 0.000 0.406 191 N N 0.757 119.277 118.700 -0.299 0.000 2.061 191 N HA -0.196 4.544 4.740 0.000 0.000 0.193 191 N C 1.215 176.640 175.510 -0.141 0.000 1.030 191 N CA 1.950 54.895 53.050 -0.176 0.000 0.856 191 N CB -0.829 37.575 38.487 -0.138 0.000 1.023 191 N HN 0.489 nan 8.380 nan 0.000 0.424 192 D N 0.436 120.755 120.400 -0.135 0.000 2.265 192 D HA -0.079 4.561 4.640 0.000 0.000 0.208 192 D C 1.880 178.116 176.300 -0.108 0.000 0.977 192 D CA 0.737 54.689 54.000 -0.080 0.000 0.871 192 D CB 0.081 40.876 40.800 -0.008 0.000 0.925 192 D HN 0.441 nan 8.370 nan 0.000 0.485 193 I N -1.876 118.593 120.570 -0.168 0.000 3.443 193 I HA 0.047 4.217 4.170 0.000 0.000 0.277 193 I C 0.257 176.058 176.117 -0.527 0.000 1.169 193 I CA 0.092 61.202 61.300 -0.318 0.000 1.419 193 I CB 0.382 38.208 38.000 -0.289 0.000 1.331 193 I HN -0.240 nan 8.210 nan 0.000 0.458 194 F N 0.807 120.658 119.950 -0.165 0.000 2.523 194 F HA 0.599 5.126 4.527 0.000 0.000 0.329 194 F C 0.228 175.931 175.800 -0.160 0.000 1.061 194 F CA -0.803 57.104 58.000 -0.154 0.000 0.967 194 F CB 1.297 40.178 39.000 -0.199 0.000 1.218 194 F HN -0.187 nan 8.300 nan 0.000 0.480 195 R N 1.309 121.849 120.500 0.067 0.000 2.628 195 R HA 0.797 5.137 4.340 0.000 0.000 0.288 195 R C -1.278 175.008 176.300 -0.024 0.000 0.980 195 R CA -0.726 55.366 56.100 -0.015 0.000 0.891 195 R CB 1.544 31.823 30.300 -0.036 0.000 1.188 195 R HN 0.815 nan 8.270 nan 0.000 0.450 196 A N 2.167 124.952 122.820 -0.059 0.000 2.565 196 A HA 0.394 4.714 4.320 0.000 0.000 0.237 196 A C 1.301 178.837 177.584 -0.080 0.000 1.053 196 A CA 1.120 53.112 52.037 -0.074 0.000 0.755 196 A CB -0.615 18.342 19.000 -0.071 0.000 0.980 196 A HN 1.609 nan 8.150 nan 0.000 0.506 197 G N 1.563 110.292 108.800 -0.118 0.000 2.232 197 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 197 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 197 G C 0.116 174.852 174.900 -0.275 0.000 0.996 197 G CA 0.354 45.353 45.100 -0.169 0.000 0.626 197 G HN 0.862 nan 8.290 nan 0.000 0.509 198 E N -0.589 119.502 120.200 -0.182 0.000 2.342 198 E HA 0.548 4.898 4.350 0.000 0.000 0.257 198 E C -0.713 175.734 176.600 -0.256 0.000 1.150 198 E CA -0.573 55.738 56.400 -0.147 0.000 0.926 198 E CB 0.656 30.385 29.700 0.049 0.000 1.074 198 E HN 0.345 nan 8.360 nan 0.000 0.449 199 Y N -0.028 120.337 120.300 0.108 0.000 2.328 199 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 199 Y C 0.116 176.111 175.900 0.158 0.000 1.008 199 Y CA -0.725 57.438 58.100 0.105 0.000 1.129 199 Y CB 1.686 40.191 38.460 0.076 0.000 1.185 199 Y HN 0.445 nan 8.280 nan 0.000 0.476 200 A N 2.532 125.525 122.820 0.289 0.000 2.380 200 A HA 0.635 4.955 4.320 0.000 0.000 0.315 200 A C -1.319 176.397 177.584 0.220 0.000 1.101 200 A CA -0.915 51.285 52.037 0.273 0.000 0.771 200 A CB 0.948 20.034 19.000 0.143 0.000 1.287 200 A HN 0.638 nan 8.150 nan 0.000 0.436 201 D N 1.081 121.602 120.400 0.202 0.000 2.233 201 D HA 0.470 5.110 4.640 0.000 0.000 0.240 201 D C -0.617 175.799 176.300 0.194 0.000 1.074 201 D CA 0.108 54.207 54.000 0.165 0.000 0.838 201 D CB 1.741 42.622 40.800 0.134 0.000 1.124 201 D HN 0.158 nan 8.370 nan 0.000 0.475 202 V N 1.397 121.367 119.914 0.094 0.000 2.435 202 V HA 0.726 4.846 4.120 0.000 0.000 0.290 202 V C 0.277 176.332 176.094 -0.065 0.000 1.030 202 V CA -0.768 61.503 62.300 -0.049 0.000 0.881 202 V CB 1.492 33.208 31.823 -0.179 0.000 0.983 202 V HN 0.675 nan 8.190 nan 0.000 0.445 203 A N 3.120 125.827 122.820 -0.188 0.000 2.356 203 A HA 1.045 5.365 4.320 0.000 0.000 0.323 203 A C 0.092 177.479 177.584 -0.328 0.000 1.119 203 A CA -0.063 51.783 52.037 -0.319 0.000 0.790 203 A CB 1.897 20.461 19.000 -0.728 0.000 1.273 203 A HN 1.438 nan 8.150 nan 0.000 0.452 204 G N -1.004 107.635 108.800 -0.267 0.000 2.489 204 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 204 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 204 G C -1.775 173.000 174.900 -0.208 0.000 1.487 204 G CA -0.433 44.523 45.100 -0.240 0.000 0.795 204 G HN 1.034 nan 8.290 nan 0.000 0.513 205 V N 2.179 121.959 119.914 -0.224 0.000 2.348 205 V HA 0.443 4.563 4.120 0.000 0.000 0.270 205 V C 1.272 177.244 176.094 -0.204 0.000 1.037 205 V CA 0.009 62.144 62.300 -0.275 0.000 0.872 205 V CB 0.582 32.124 31.823 -0.468 0.000 1.002 205 V HN 1.152 nan 8.190 nan 0.000 0.464 206 T N 3.294 117.751 114.554 -0.161 0.000 2.788 206 T HA 0.074 4.424 4.350 0.000 0.000 0.333 206 T C 0.202 174.858 174.700 -0.074 0.000 1.090 206 T CA -0.354 61.678 62.100 -0.114 0.000 1.094 206 T CB 0.194 68.995 68.868 -0.113 0.000 0.999 206 T HN 0.598 nan 8.240 nan 0.000 0.549 207 K N 0.953 121.322 120.400 -0.051 0.000 2.448 207 K HA 0.374 4.694 4.320 0.000 0.000 0.278 207 K C 0.882 177.470 176.600 -0.021 0.000 1.009 207 K CA -0.113 56.166 56.287 -0.013 0.000 0.995 207 K CB 0.278 32.763 32.500 -0.026 0.000 0.917 207 K HN 0.803 nan 8.250 nan 0.000 0.481 208 G N 1.741 110.555 108.800 0.023 0.000 2.395 208 G HA2 0.150 4.110 3.960 0.000 0.000 0.283 208 G HA3 0.150 4.110 3.960 0.000 0.000 0.283 208 G C -0.122 174.744 174.900 -0.057 0.000 1.178 208 G CA -0.499 44.589 45.100 -0.020 0.000 0.837 208 G HN 0.608 nan 8.290 nan 0.000 0.518 209 K N 1.324 121.678 120.400 -0.076 0.000 2.501 209 K HA 0.329 4.649 4.320 0.000 0.000 0.204 209 K C 1.315 177.883 176.600 -0.053 0.000 1.067 209 K CA 0.135 56.385 56.287 -0.061 0.000 1.060 209 K CB 1.037 33.499 32.500 -0.062 0.000 0.873 209 K HN 0.943 nan 8.250 nan 0.000 0.540 210 G N 1.924 110.687 108.800 -0.061 0.000 2.564 210 G HA2 -0.368 3.592 3.960 0.000 0.000 0.273 210 G HA3 -0.368 3.592 3.960 0.000 0.000 0.273 210 G C 0.040 174.926 174.900 -0.023 0.000 1.242 210 G CA 0.221 45.293 45.100 -0.046 0.000 0.951 210 G HN 0.315 nan 8.290 nan 0.000 0.564 211 T N -1.095 113.453 114.554 -0.010 0.000 2.832 211 T HA 0.653 5.003 4.350 0.000 0.000 0.296 211 T C -0.207 174.498 174.700 0.008 0.000 0.968 211 T CA -0.004 62.101 62.100 0.009 0.000 1.107 211 T CB 1.827 70.704 68.868 0.015 0.000 0.916 211 T HN 0.746 nan 8.240 nan 0.000 0.517 212 Q N 1.365 121.177 119.800 0.019 0.000 2.456 212 Q HA 0.593 4.933 4.340 0.000 0.000 0.283 212 Q C 0.226 176.255 176.000 0.048 0.000 1.084 212 Q CA -0.758 55.055 55.803 0.018 0.000 0.801 212 Q CB 2.277 31.012 28.738 -0.006 0.000 1.434 212 Q HN 0.994 nan 8.270 nan 0.000 0.419 213 G N 0.662 109.495 108.800 0.054 0.000 2.580 213 G HA2 0.354 4.314 3.960 0.000 0.000 0.278 213 G HA3 0.354 4.314 3.960 0.000 0.000 0.278 213 G C -1.807 173.173 174.900 0.133 0.000 1.212 213 G CA -1.084 44.069 45.100 0.087 0.000 0.939 213 G HN 0.317 nan 8.290 nan 0.000 0.513 214 P HA -0.121 nan 4.420 nan 0.000 0.216 214 P C 2.078 179.508 177.300 0.217 0.000 1.150 214 P CA 0.592 63.861 63.100 0.281 0.000 0.843 214 P CB 0.091 31.902 31.700 0.186 0.000 0.787 215 V N 0.461 120.454 119.914 0.131 0.000 2.233 215 V HA -0.283 3.837 4.120 0.000 0.000 0.247 215 V C 2.531 178.669 176.094 0.073 0.000 1.050 215 V CA 2.170 64.527 62.300 0.096 0.000 1.010 215 V CB -1.003 30.860 31.823 0.068 0.000 0.637 215 V HN 0.152 nan 8.190 nan 0.000 0.444 216 K N -0.230 120.198 120.400 0.047 0.000 2.062 216 K HA -0.147 4.173 4.320 0.000 0.000 0.205 216 K C 2.448 179.026 176.600 -0.036 0.000 1.051 216 K CA 1.257 57.547 56.287 0.006 0.000 0.941 216 K CB -0.134 32.364 32.500 -0.003 0.000 0.719 216 K HN 0.231 nan 8.250 nan 0.000 0.440 217 R N -0.949 119.525 120.500 -0.044 0.000 2.092 217 R HA -0.120 4.220 4.340 0.000 0.000 0.231 217 R C 0.929 176.965 176.300 -0.441 0.000 1.119 217 R CA 1.778 57.741 56.100 -0.228 0.000 0.970 217 R CB 0.009 30.192 30.300 -0.195 0.000 0.864 217 R HN 0.322 nan 8.270 nan 0.000 0.440 218 W N -1.627 119.679 121.300 0.010 0.000 2.871 218 W HA 0.348 5.008 4.660 0.000 0.000 0.340 218 W C 0.748 177.268 176.519 0.001 0.000 1.058 218 W CA 0.294 57.642 57.345 0.005 0.000 1.633 218 W CB 0.938 30.405 29.460 0.011 0.000 1.067 218 W HN 0.261 nan 8.180 nan 0.000 0.554 219 G N 1.630 110.531 108.800 0.168 0.000 2.160 219 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 219 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 219 G C 0.025 174.992 174.900 0.113 0.000 1.022 219 G CA -0.007 45.158 45.100 0.109 0.000 0.741 219 G HN 0.382 nan 8.290 nan 0.000 0.508 220 V N -2.508 117.485 119.914 0.131 0.000 2.953 220 V HA 0.674 4.794 4.120 0.000 0.000 0.304 220 V C 0.811 176.946 176.094 0.068 0.000 1.073 220 V CA -0.837 61.517 62.300 0.091 0.000 1.064 220 V CB 1.086 32.960 31.823 0.085 0.000 1.047 220 V HN 0.465 nan 8.190 nan 0.000 0.478 221 Q N 1.500 121.330 119.800 0.051 0.000 2.535 221 Q HA 0.306 4.646 4.340 0.000 0.000 0.228 221 Q C -0.334 175.698 176.000 0.052 0.000 1.062 221 Q CA -0.232 55.599 55.803 0.046 0.000 0.967 221 Q CB 0.626 29.385 28.738 0.036 0.000 1.273 221 Q HN 0.699 nan 8.270 nan 0.000 0.554 222 K N 0.999 121.432 120.400 0.054 0.000 2.090 222 K HA 0.329 4.649 4.320 0.000 0.000 0.249 222 K C -0.080 176.563 176.600 0.071 0.000 0.995 222 K CA -0.890 55.435 56.287 0.064 0.000 0.914 222 K CB 0.728 33.263 32.500 0.058 0.000 1.057 222 K HN 0.329 nan 8.250 nan 0.000 0.462 223 R N 1.685 122.241 120.500 0.093 0.000 2.679 223 R HA 0.093 4.433 4.340 0.000 0.000 0.268 223 R C 0.031 176.403 176.300 0.120 0.000 1.044 223 R CA 0.171 56.340 56.100 0.115 0.000 1.105 223 R CB 0.250 30.649 30.300 0.164 0.000 0.989 223 R HN 0.355 nan 8.270 nan 0.000 0.447 224 K N 0.835 121.327 120.400 0.152 0.000 2.203 224 K HA 0.384 4.704 4.320 0.000 0.000 0.251 224 K C 0.782 177.446 176.600 0.106 0.000 0.944 224 K CA -0.048 56.314 56.287 0.125 0.000 0.829 224 K CB 1.795 34.361 32.500 0.111 0.000 1.125 224 K HN 0.765 nan 8.250 nan 0.000 0.430 225 G N 2.585 111.409 108.800 0.040 0.000 2.634 225 G HA2 -0.441 3.519 3.960 0.000 0.000 0.309 225 G HA3 -0.441 3.519 3.960 0.000 0.000 0.309 225 G C 1.063 175.924 174.900 -0.066 0.000 1.265 225 G CA 1.012 46.099 45.100 -0.021 0.000 0.998 225 G HN 0.690 nan 8.290 nan 0.000 0.551 226 K N -0.347 119.944 120.400 -0.181 0.000 2.113 226 K HA -0.195 4.125 4.320 0.000 0.000 0.208 226 K C 2.303 178.806 176.600 -0.162 0.000 1.047 226 K CA 2.045 58.214 56.287 -0.196 0.000 0.928 226 K CB -0.305 32.034 32.500 -0.268 0.000 0.716 226 K HN 0.661 nan 8.250 nan 0.000 0.446 227 H N -0.465 118.625 119.070 0.032 0.000 2.457 227 H HA -0.078 4.478 4.556 0.000 0.000 0.297 227 H C 1.766 177.148 175.328 0.090 0.000 1.092 227 H CA 1.294 57.368 56.048 0.042 0.000 1.309 227 H CB -0.151 29.619 29.762 0.014 0.000 1.382 227 H HN 0.365 nan 8.280 nan 0.000 0.535 228 A N 0.769 123.680 122.820 0.153 0.000 2.206 228 A HA -0.019 4.301 4.320 0.000 0.000 0.211 228 A C 2.220 179.871 177.584 0.113 0.000 1.158 228 A CA 0.429 52.547 52.037 0.134 0.000 0.761 228 A CB -0.067 18.987 19.000 0.091 0.000 0.801 228 A HN 0.252 nan 8.150 nan 0.000 0.473 229 R N -1.050 119.510 120.500 0.099 0.000 2.365 229 R HA 0.084 4.424 4.340 0.000 0.000 0.223 229 R C 0.970 177.337 176.300 0.111 0.000 0.899 229 R CA 0.004 56.151 56.100 0.079 0.000 1.059 229 R CB 0.227 30.552 30.300 0.043 0.000 1.086 229 R HN 0.357 nan 8.270 nan 0.000 0.522 230 Q N -0.435 119.480 119.800 0.192 0.000 2.472 230 Q HA 0.114 4.454 4.340 0.000 0.000 0.208 230 Q C 1.144 177.359 176.000 0.358 0.000 0.958 230 Q CA 1.093 57.063 55.803 0.279 0.000 0.932 230 Q CB 0.934 29.866 28.738 0.323 0.000 1.007 230 Q HN 0.529 nan 8.270 nan 0.000 0.508 231 G N -1.541 107.393 108.800 0.223 0.000 2.367 231 G HA2 -0.121 3.839 3.960 0.000 0.000 0.181 231 G HA3 -0.121 3.839 3.960 0.000 0.000 0.181 231 G C -0.575 174.115 174.900 -0.351 0.000 1.000 231 G CA -0.691 44.300 45.100 -0.182 0.000 0.693 231 G HN 0.143 nan 8.290 nan 0.000 0.480 232 W N 0.624 121.940 121.300 0.026 0.000 2.538 232 W HA 0.662 5.322 4.660 0.000 0.000 0.322 232 W C 0.592 177.129 176.519 0.031 0.000 1.028 232 W CA -0.739 56.621 57.345 0.025 0.000 1.228 232 W CB 1.296 30.770 29.460 0.023 0.000 1.356 232 W HN 0.052 nan 8.180 nan 0.000 0.452 233 R N 0.851 121.459 120.500 0.180 0.000 2.215 233 R HA 0.149 4.489 4.340 0.000 0.000 0.190 233 R C 0.904 177.272 176.300 0.113 0.000 0.968 233 R CA 0.374 56.550 56.100 0.127 0.000 1.122 233 R CB 0.568 30.909 30.300 0.068 0.000 1.151 233 R HN 0.248 nan 8.270 nan 0.000 0.582 234 R N 1.179 121.739 120.500 0.101 0.000 2.834 234 R HA 0.338 4.678 4.340 0.000 0.000 0.362 234 R C -0.641 175.720 176.300 0.102 0.000 1.147 234 R CA -0.187 55.966 56.100 0.088 0.000 1.125 234 R CB 1.015 31.353 30.300 0.064 0.000 1.361 234 R HN -0.136 nan 8.270 nan 0.000 0.598 235 R N 1.369 121.952 120.500 0.140 0.000 2.599 235 R HA 0.428 4.768 4.340 0.000 0.000 0.295 235 R C 0.375 176.739 176.300 0.108 0.000 0.963 235 R CA -0.833 55.356 56.100 0.149 0.000 0.883 235 R CB 2.109 32.563 30.300 0.257 0.000 1.171 235 R HN 0.191 nan 8.270 nan 0.000 0.450 236 I N -0.773 119.836 120.570 0.066 0.000 2.938 236 I HA 0.207 4.377 4.170 0.000 0.000 0.285 236 I C 1.297 177.406 176.117 -0.014 0.000 1.182 236 I CA 0.004 61.315 61.300 0.019 0.000 1.388 236 I CB 0.734 38.733 38.000 -0.002 0.000 1.390 236 I HN 0.704 nan 8.210 nan 0.000 0.600 237 G N 3.926 112.694 108.800 -0.053 0.000 2.514 237 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 237 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 237 G C 0.509 175.353 174.900 -0.094 0.000 1.198 237 G CA 1.166 46.206 45.100 -0.100 0.000 0.780 237 G HN 1.009 nan 8.290 nan 0.000 0.565 238 N N -1.655 117.005 118.700 -0.067 0.000 2.708 238 N HA 0.221 4.961 4.740 0.000 0.000 0.257 238 N C -0.009 175.472 175.510 -0.048 0.000 1.373 238 N CA -0.733 52.281 53.050 -0.060 0.000 0.843 238 N CB 1.049 39.497 38.487 -0.065 0.000 1.503 238 N HN 0.005 nan 8.380 nan 0.000 0.504 239 L N -0.170 121.026 121.223 -0.044 0.000 2.591 239 L HA 0.359 4.699 4.340 0.000 0.000 0.228 239 L C 1.022 177.866 176.870 -0.042 0.000 1.133 239 L CA 0.446 55.260 54.840 -0.043 0.000 0.880 239 L CB -0.690 41.349 42.059 -0.034 0.000 1.033 239 L HN 0.937 nan 8.230 nan 0.000 0.450 240 G N -0.259 108.519 108.800 -0.037 0.000 2.359 240 G HA2 0.069 4.029 3.960 0.000 0.000 0.314 240 G HA3 0.069 4.029 3.960 0.000 0.000 0.314 240 G C -3.046 171.853 174.900 -0.002 0.000 1.364 240 G CA -0.940 44.146 45.100 -0.022 0.000 0.978 240 G HN -0.184 nan 8.290 nan 0.000 0.615 241 P HA 0.140 nan 4.420 nan 0.000 0.275 241 P C 0.511 177.893 177.300 0.136 0.000 1.266 241 P CA -0.452 62.693 63.100 0.074 0.000 0.793 241 P CB 0.907 32.648 31.700 0.068 0.000 1.074 242 W N 0.790 122.076 121.300 -0.024 0.000 2.335 242 W HA -0.056 4.604 4.660 0.000 0.000 0.311 242 W C -0.067 176.442 176.519 -0.017 0.000 1.213 242 W CA 1.376 58.709 57.345 -0.020 0.000 1.274 242 W CB -0.520 28.930 29.460 -0.018 0.000 1.148 242 W HN 0.294 nan 8.180 nan 0.000 0.498 243 N N 0.651 119.524 118.700 0.288 0.000 2.258 243 N HA 0.215 4.955 4.740 0.000 0.000 0.299 243 N C -2.513 173.044 175.510 0.078 0.000 1.047 243 N CA -1.161 51.978 53.050 0.150 0.000 0.814 243 N CB 1.915 40.441 38.487 0.066 0.000 1.413 243 N HN -0.184 nan 8.380 nan 0.000 0.478 244 P HA 0.099 nan 4.420 nan 0.000 0.268 244 P C -0.325 177.019 177.300 0.074 0.000 1.205 244 P CA -0.124 63.010 63.100 0.056 0.000 0.771 244 P CB 0.608 32.326 31.700 0.029 0.000 0.858 245 S N 3.237 118.989 115.700 0.086 0.000 3.864 245 S HA 0.126 4.596 4.470 0.000 0.000 0.202 245 S C 0.641 175.262 174.600 0.036 0.000 1.402 245 S CA -0.405 57.843 58.200 0.080 0.000 1.072 245 S CB -0.934 62.328 63.200 0.103 0.000 1.383 245 S HN 0.502 nan 8.310 nan 0.000 0.458 246 R N -1.771 118.742 120.500 0.022 0.000 2.712 246 R HA 0.500 4.840 4.340 0.000 0.000 0.272 246 R C -1.959 174.340 176.300 -0.002 0.000 1.032 246 R CA -0.996 55.108 56.100 0.007 0.000 0.874 246 R CB 0.618 30.924 30.300 0.009 0.000 1.256 246 R HN -0.008 nan 8.270 nan 0.000 0.468 247 V N 2.216 122.124 119.914 -0.010 0.000 2.383 247 V HA 0.356 4.476 4.120 0.000 0.000 0.275 247 V C 0.573 176.652 176.094 -0.024 0.000 1.036 247 V CA -0.569 61.719 62.300 -0.020 0.000 0.889 247 V CB 1.110 32.919 31.823 -0.023 0.000 0.985 247 V HN 0.543 nan 8.190 nan 0.000 0.459 248 R N 2.571 123.052 120.500 -0.032 0.000 2.594 248 R HA 0.119 4.459 4.340 0.000 0.000 0.272 248 R C 1.489 177.756 176.300 -0.055 0.000 1.074 248 R CA 0.381 56.458 56.100 -0.037 0.000 1.105 248 R CB 0.829 31.105 30.300 -0.040 0.000 1.008 248 R HN 0.908 nan 8.270 nan 0.000 0.472 249 S N -0.066 115.607 115.700 -0.046 0.000 2.547 249 S HA -0.121 4.349 4.470 0.000 0.000 0.235 249 S C 1.533 176.070 174.600 -0.104 0.000 0.980 249 S CA 1.260 59.428 58.200 -0.052 0.000 0.941 249 S CB -0.234 62.954 63.200 -0.020 0.000 0.763 249 S HN 0.810 nan 8.310 nan 0.000 0.532 250 T N 0.155 114.639 114.554 -0.117 0.000 3.113 250 T HA 0.205 4.555 4.350 0.000 0.000 0.256 250 T C 0.684 175.220 174.700 -0.274 0.000 1.131 250 T CA 0.195 62.191 62.100 -0.174 0.000 1.074 250 T CB -0.865 67.936 68.868 -0.111 0.000 0.944 250 T HN 0.503 nan 8.240 nan 0.000 0.516 251 V N 0.694 120.465 119.914 -0.238 0.000 2.583 251 V HA 0.473 4.593 4.120 0.000 0.000 0.287 251 V C -2.467 173.368 176.094 -0.430 0.000 1.051 251 V CA -2.666 59.475 62.300 -0.265 0.000 1.010 251 V CB 0.467 32.197 31.823 -0.156 0.000 0.988 251 V HN 0.088 nan 8.190 nan 0.000 0.478 252 P HA 0.238 nan 4.420 nan 0.000 0.265 252 P C -0.727 176.380 177.300 -0.321 0.000 1.222 252 P CA 0.275 62.873 63.100 -0.836 0.000 0.767 252 P CB 0.556 31.939 31.700 -0.528 0.000 0.801 253 Q N 0.738 120.439 119.800 -0.164 0.000 2.528 253 Q HA 0.263 4.603 4.340 0.000 0.000 0.289 253 Q C -0.027 176.129 176.000 0.260 0.000 1.091 253 Q CA -1.021 54.826 55.803 0.073 0.000 0.797 253 Q CB 1.868 30.628 28.738 0.035 0.000 1.466 253 Q HN 0.469 nan 8.270 nan 0.000 0.436 254 Q N 0.225 120.130 119.800 0.176 0.000 2.524 254 Q HA 0.358 4.698 4.340 0.000 0.000 0.246 254 Q C -0.325 175.771 176.000 0.160 0.000 1.063 254 Q CA 1.106 57.005 55.803 0.160 0.000 0.945 254 Q CB 0.477 29.274 28.738 0.099 0.000 1.292 254 Q HN 0.810 nan 8.270 nan 0.000 0.518 255 G N 1.296 110.170 108.800 0.122 0.000 2.352 255 G HA2 -0.058 3.902 3.960 0.000 0.000 0.283 255 G HA3 -0.058 3.902 3.960 0.000 0.000 0.283 255 G C -1.539 173.411 174.900 0.083 0.000 1.308 255 G CA -0.808 44.357 45.100 0.108 0.000 0.892 255 G HN 0.546 nan 8.290 nan 0.000 0.504 256 Q N 0.864 120.721 119.800 0.095 0.000 2.311 256 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 256 Q C 0.221 176.294 176.000 0.122 0.000 1.012 256 Q CA 0.906 56.766 55.803 0.096 0.000 0.891 256 Q CB 0.775 29.596 28.738 0.138 0.000 1.201 256 Q HN 1.021 nan 8.270 nan 0.000 0.391 257 T N -0.152 114.420 114.554 0.030 0.000 2.921 257 T HA 0.721 5.071 4.350 0.000 0.000 0.297 257 T C 0.017 174.594 174.700 -0.206 0.000 1.013 257 T CA 0.157 62.249 62.100 -0.013 0.000 0.990 257 T CB 1.614 70.451 68.868 -0.052 0.000 1.023 257 T HN 0.840 nan 8.240 nan 0.000 0.447 258 G N 2.051 110.532 108.800 -0.532 0.000 2.712 258 G HA2 0.206 4.166 3.960 0.000 0.000 0.683 258 G HA3 0.206 4.166 3.960 0.000 0.000 0.683 258 G C -0.339 174.134 174.900 -0.711 0.000 1.320 258 G CA 0.004 44.780 45.100 -0.540 0.000 0.847 258 G HN 2.155 nan 8.290 nan 0.000 0.553 259 Y N 0.067 120.086 120.300 -0.468 0.000 3.234 259 Y HA -0.223 4.327 4.550 0.000 0.000 0.207 259 Y C 0.569 176.332 175.900 -0.228 0.000 1.316 259 Y CA 1.866 59.799 58.100 -0.278 0.000 1.309 259 Y CB -1.744 36.607 38.460 -0.182 0.000 1.408 259 Y HN 0.891 nan 8.280 nan 0.000 0.544 260 H N -0.514 118.479 119.070 -0.129 0.000 2.731 260 H HA 0.459 5.015 4.556 0.000 0.000 0.368 260 H C -0.196 175.028 175.328 -0.174 0.000 1.168 260 H CA -0.820 55.153 56.048 -0.126 0.000 1.181 260 H CB 1.227 30.954 29.762 -0.059 0.000 1.743 260 H HN 0.372 nan 8.280 nan 0.000 0.547 261 Q N 2.163 121.954 119.800 -0.016 0.000 2.293 261 Q HA 0.286 4.626 4.340 0.000 0.000 0.251 261 Q C -0.768 175.217 176.000 -0.026 0.000 0.930 261 Q CA -0.669 55.080 55.803 -0.090 0.000 0.893 261 Q CB 0.644 29.309 28.738 -0.121 0.000 1.215 261 Q HN 0.484 nan 8.270 nan 0.000 0.425 262 R N 2.238 122.702 120.500 -0.061 0.000 2.673 262 R HA 0.418 4.758 4.340 0.000 0.000 0.281 262 R C -1.364 174.904 176.300 -0.053 0.000 0.991 262 R CA -0.669 55.429 56.100 -0.003 0.000 0.896 262 R CB 2.391 32.694 30.300 0.004 0.000 1.201 262 R HN 0.647 nan 8.270 nan 0.000 0.457 263 T N 1.852 116.405 114.554 -0.003 0.000 2.977 263 T HA 0.201 4.551 4.350 0.000 0.000 0.346 263 T C -0.359 174.364 174.700 0.039 0.000 1.140 263 T CA -0.486 61.612 62.100 -0.003 0.000 1.040 263 T CB 0.917 69.796 68.868 0.018 0.000 1.046 263 T HN 0.298 nan 8.240 nan 0.000 0.494 264 E N 2.994 123.208 120.200 0.023 0.000 2.180 264 E HA 0.333 4.683 4.350 0.000 0.000 0.283 264 E C -0.379 176.253 176.600 0.054 0.000 1.061 264 E CA -0.507 55.913 56.400 0.034 0.000 0.861 264 E CB 0.302 30.006 29.700 0.008 0.000 1.056 264 E HN 0.289 nan 8.360 nan 0.000 0.407 265 L N 3.915 125.170 121.223 0.054 0.000 2.439 265 L HA 0.187 4.527 4.340 0.000 0.000 0.261 265 L C 0.217 177.122 176.870 0.058 0.000 1.153 265 L CA 0.001 54.873 54.840 0.055 0.000 0.808 265 L CB 0.257 42.335 42.059 0.032 0.000 1.126 265 L HN 0.609 nan 8.230 nan 0.000 0.460 266 N N 0.827 119.568 118.700 0.067 0.000 2.678 266 N HA -0.201 4.539 4.740 0.000 0.000 0.268 266 N C -0.750 174.874 175.510 0.190 0.000 1.010 266 N CA 0.690 53.786 53.050 0.077 0.000 0.784 266 N CB -0.904 37.518 38.487 -0.109 0.000 0.905 266 N HN 0.390 nan 8.380 nan 0.000 0.552 267 K N 1.089 121.626 120.400 0.228 0.000 2.248 267 K HA 0.210 4.530 4.320 0.000 0.000 0.281 267 K C 0.787 177.542 176.600 0.259 0.000 1.054 267 K CA -0.404 56.007 56.287 0.208 0.000 0.903 267 K CB 1.612 34.193 32.500 0.135 0.000 1.077 267 K HN 0.270 nan 8.250 nan 0.000 0.474 268 R N 3.704 124.344 120.500 0.232 0.000 2.389 268 R HA 0.189 4.529 4.340 0.000 0.000 0.295 268 R C -0.302 175.973 176.300 -0.041 0.000 1.075 268 R CA -0.383 55.712 56.100 -0.008 0.000 1.005 268 R CB 0.379 30.656 30.300 -0.039 0.000 0.987 268 R HN 0.494 nan 8.270 nan 0.000 0.452 269 L N 6.689 127.845 121.223 -0.111 0.000 2.325 269 L HA 0.111 4.451 4.340 0.000 0.000 0.284 269 L C 1.197 178.014 176.870 -0.088 0.000 1.089 269 L CA -0.511 54.273 54.840 -0.092 0.000 0.836 269 L CB 0.985 42.964 42.059 -0.133 0.000 1.184 269 L HN 0.703 nan 8.230 nan 0.000 0.444 270 I N 1.186 121.730 120.570 -0.043 0.000 2.584 270 I HA 0.055 4.225 4.170 0.000 0.000 0.255 270 I C 0.464 176.567 176.117 -0.023 0.000 1.145 270 I CA 1.113 62.398 61.300 -0.026 0.000 1.462 270 I CB -0.508 37.497 38.000 0.009 0.000 1.102 270 I HN 0.670 nan 8.210 nan 0.000 0.433 271 D N -0.645 119.741 120.400 -0.024 0.000 2.745 271 D HA 0.375 5.015 4.640 0.000 0.000 0.221 271 D C -1.243 175.000 176.300 -0.096 0.000 1.237 271 D CA -0.336 53.644 54.000 -0.034 0.000 0.781 271 D CB 1.550 42.370 40.800 0.033 0.000 1.575 271 D HN -0.082 nan 8.370 nan 0.000 0.482 272 I N 2.961 123.422 120.570 -0.181 0.000 2.411 272 I HA 0.731 4.901 4.170 0.000 0.000 0.284 272 I C 0.775 176.646 176.117 -0.410 0.000 1.012 272 I CA -0.428 60.686 61.300 -0.309 0.000 1.119 272 I CB 1.588 39.437 38.000 -0.250 0.000 1.261 272 I HN 0.429 nan 8.210 nan 0.000 0.448 273 G N 4.681 112.993 108.800 -0.814 0.000 3.183 273 G HA2 0.717 4.677 3.960 0.000 0.000 0.247 273 G HA3 0.717 4.677 3.960 0.000 0.000 0.247 273 G C -1.534 172.928 174.900 -0.730 0.000 1.211 273 G CA -0.284 44.390 45.100 -0.710 0.000 0.835 273 G HN 0.548 nan 8.290 nan 0.000 0.604 274 E N -1.880 118.116 120.200 -0.340 0.000 2.378 274 E HA 0.500 4.850 4.350 0.000 0.000 0.283 274 E C -0.148 176.573 176.600 0.201 0.000 0.979 274 E CA 0.157 56.545 56.400 -0.020 0.000 0.795 274 E CB 1.374 31.052 29.700 -0.036 0.000 1.221 274 E HN 1.838 nan 8.360 nan 0.000 0.428 275 G N 3.047 112.005 108.800 0.264 0.000 2.250 275 G HA2 -0.049 3.911 3.960 0.000 0.000 0.189 275 G HA3 -0.049 3.911 3.960 0.000 0.000 0.189 275 G C -0.797 174.206 174.900 0.171 0.000 1.298 275 G CA 0.189 45.404 45.100 0.191 0.000 1.246 275 G HN 0.742 nan 8.290 nan 0.000 0.513 276 D N -0.333 120.125 120.400 0.096 0.000 2.636 276 D HA 0.290 4.930 4.640 0.000 0.000 0.270 276 D C 1.024 177.299 176.300 -0.041 0.000 1.430 276 D CA 0.408 54.422 54.000 0.022 0.000 0.796 276 D CB 0.424 41.244 40.800 0.034 0.000 1.117 276 D HN 0.373 nan 8.370 nan 0.000 0.480 277 E N 1.468 121.643 120.200 -0.041 0.000 2.085 277 E HA -0.092 4.258 4.350 0.000 0.000 0.194 277 E C -0.645 175.852 176.600 -0.172 0.000 0.994 277 E CA 1.794 58.152 56.400 -0.070 0.000 0.801 277 E CB -0.887 28.822 29.700 0.015 0.000 0.743 277 E HN 0.396 nan 8.360 nan 0.000 0.453 278 P HA 0.004 nan 4.420 nan 0.000 0.235 278 P C -0.128 177.128 177.300 -0.073 0.000 1.177 278 P CA 0.604 63.549 63.100 -0.259 0.000 0.785 278 P CB 0.221 31.633 31.700 -0.480 0.000 0.885 279 T N 1.240 115.772 114.554 -0.037 0.000 2.946 279 T HA 0.115 4.465 4.350 0.000 0.000 0.311 279 T C 0.449 174.989 174.700 -0.265 0.000 1.063 279 T CA 0.341 62.435 62.100 -0.010 0.000 1.139 279 T CB 0.543 69.438 68.868 0.044 0.000 0.994 279 T HN -0.230 nan 8.240 nan 0.000 0.547 280 V N 3.751 123.292 119.914 -0.622 0.000 2.743 280 V HA 0.187 4.307 4.120 0.000 0.000 0.301 280 V C 0.365 176.275 176.094 -0.307 0.000 1.057 280 V CA -0.869 61.126 62.300 -0.508 0.000 1.006 280 V CB 1.563 32.942 31.823 -0.740 0.000 1.024 280 V HN 0.824 nan 8.190 nan 0.000 0.473 281 D N 2.506 122.792 120.400 -0.190 0.000 2.455 281 D HA 0.361 5.001 4.640 0.000 0.000 0.241 281 D C 1.145 177.380 176.300 -0.107 0.000 1.138 281 D CA 1.447 55.378 54.000 -0.115 0.000 0.877 281 D CB 1.134 41.891 40.800 -0.073 0.000 1.187 281 D HN 0.932 nan 8.370 nan 0.000 0.451 282 G N 1.098 109.855 108.800 -0.071 0.000 2.284 282 G HA2 -0.059 3.901 3.960 0.000 0.000 0.247 282 G HA3 -0.059 3.901 3.960 0.000 0.000 0.247 282 G C 0.669 175.543 174.900 -0.043 0.000 1.012 282 G CA 0.276 45.347 45.100 -0.048 0.000 0.618 282 G HN 1.424 nan 8.290 nan 0.000 0.521 283 G N -1.239 107.509 108.800 -0.087 0.000 2.712 283 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 283 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 283 G C -0.250 174.623 174.900 -0.046 0.000 1.181 283 G CA -0.146 44.930 45.100 -0.041 0.000 0.762 283 G HN 1.242 nan 8.290 nan 0.000 0.641 284 F N 0.271 120.278 119.950 0.095 0.000 2.578 284 F HA 0.294 4.821 4.527 0.000 0.000 0.376 284 F C 1.676 177.544 175.800 0.114 0.000 1.085 284 F CA 0.110 58.171 58.000 0.102 0.000 1.260 284 F CB 0.828 39.914 39.000 0.143 0.000 1.095 284 F HN 0.367 nan 8.300 nan 0.000 0.573 285 V N 5.743 125.788 119.914 0.218 0.000 2.557 285 V HA -0.095 4.025 4.120 0.000 0.000 0.301 285 V C 0.776 176.977 176.094 0.178 0.000 1.026 285 V CA -0.045 62.344 62.300 0.149 0.000 1.137 285 V CB -0.066 31.814 31.823 0.095 0.000 0.917 285 V HN 0.962 nan 8.190 nan 0.000 0.484 286 N N 2.426 121.209 118.700 0.139 0.000 2.800 286 N HA -0.255 4.485 4.740 0.000 0.000 0.250 286 N C 0.034 175.658 175.510 0.191 0.000 1.078 286 N CA 1.828 54.953 53.050 0.126 0.000 0.804 286 N CB -0.918 37.631 38.487 0.103 0.000 1.135 286 N HN 0.902 nan 8.380 nan 0.000 0.565 287 Y N -0.687 119.662 120.300 0.083 0.000 3.224 287 Y HA 0.514 5.064 4.550 0.000 0.000 0.184 287 Y C 1.422 177.370 175.900 0.079 0.000 0.891 287 Y CA 1.786 59.930 58.100 0.073 0.000 1.736 287 Y CB 0.366 38.878 38.460 0.085 0.000 1.411 287 Y HN 0.141 nan 8.280 nan 0.000 0.402 288 G N 0.396 109.298 108.800 0.169 0.000 2.334 288 G HA2 0.123 4.083 3.960 0.000 0.000 0.249 288 G HA3 0.123 4.083 3.960 0.000 0.000 0.249 288 G C -1.673 173.381 174.900 0.257 0.000 1.327 288 G CA -0.781 44.347 45.100 0.046 0.000 0.979 288 G HN 0.151 nan 8.290 nan 0.000 0.471 289 E N -0.556 119.732 120.200 0.146 0.000 2.179 289 E HA 0.548 4.898 4.350 0.000 0.000 0.275 289 E C -0.741 175.994 176.600 0.224 0.000 0.945 289 E CA -0.763 55.757 56.400 0.201 0.000 0.792 289 E CB 2.821 32.576 29.700 0.092 0.000 1.125 289 E HN 0.305 nan 8.360 nan 0.000 0.397 290 V N 2.527 122.614 119.914 0.289 0.000 2.407 290 V HA 0.204 4.324 4.120 0.000 0.000 0.278 290 V C -0.465 175.711 176.094 0.138 0.000 1.037 290 V CA -0.167 62.266 62.300 0.222 0.000 0.900 290 V CB 1.290 33.234 31.823 0.201 0.000 0.983 290 V HN 0.730 nan 8.190 nan 0.000 0.459 291 D N 3.263 123.741 120.400 0.130 0.000 2.752 291 D HA 0.552 5.192 4.640 0.000 0.000 0.242 291 D C -0.103 176.272 176.300 0.125 0.000 1.295 291 D CA 0.618 54.685 54.000 0.112 0.000 0.846 291 D CB 0.464 41.312 40.800 0.080 0.000 1.454 291 D HN 0.824 nan 8.370 nan 0.000 0.535 292 G N 1.223 110.128 108.800 0.174 0.000 2.348 292 G HA2 0.357 4.317 3.960 0.000 0.000 0.296 292 G HA3 0.357 4.317 3.960 0.000 0.000 0.296 292 G C -2.997 172.023 174.900 0.201 0.000 1.258 292 G CA -0.811 44.382 45.100 0.156 0.000 0.868 292 G HN 0.045 nan 8.290 nan 0.000 0.488 293 P HA 0.403 nan 4.420 nan 0.000 0.267 293 P C -1.215 176.159 177.300 0.124 0.000 1.209 293 P CA 0.400 63.531 63.100 0.052 0.000 0.763 293 P CB 0.053 31.776 31.700 0.038 0.000 0.816 294 Y N 0.033 120.342 120.300 0.015 0.000 2.644 294 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 294 Y C -0.993 174.884 175.900 -0.040 0.000 1.119 294 Y CA -1.141 56.963 58.100 0.007 0.000 1.060 294 Y CB 0.845 39.314 38.460 0.015 0.000 1.294 294 Y HN 0.122 nan 8.280 nan 0.000 0.472 295 T N 3.020 117.676 114.554 0.170 0.000 2.893 295 T HA 0.547 4.897 4.350 0.000 0.000 0.293 295 T C -1.147 173.649 174.700 0.161 0.000 1.027 295 T CA -0.676 61.438 62.100 0.025 0.000 0.988 295 T CB 1.300 70.059 68.868 -0.180 0.000 1.043 295 T HN 0.649 nan 8.240 nan 0.000 0.461 296 L N 2.932 124.226 121.223 0.119 0.000 2.276 296 L HA 0.574 4.914 4.340 0.000 0.000 0.286 296 L C -0.536 176.368 176.870 0.057 0.000 1.024 296 L CA -0.990 53.913 54.840 0.105 0.000 0.826 296 L CB 1.347 43.475 42.059 0.115 0.000 1.211 296 L HN 0.336 nan 8.230 nan 0.000 0.422 297 V N 3.583 123.540 119.914 0.073 0.000 2.407 297 V HA 0.187 4.307 4.120 0.000 0.000 0.278 297 V C 0.437 176.567 176.094 0.060 0.000 1.037 297 V CA -0.819 61.527 62.300 0.077 0.000 0.900 297 V CB 1.664 33.560 31.823 0.121 0.000 0.983 297 V HN 0.644 nan 8.190 nan 0.000 0.459 298 K N 3.972 124.407 120.400 0.058 0.000 2.447 298 K HA 0.412 4.732 4.320 0.000 0.000 0.281 298 K C 0.833 177.469 176.600 0.061 0.000 1.031 298 K CA 1.137 57.460 56.287 0.061 0.000 1.019 298 K CB -0.134 32.410 32.500 0.074 0.000 0.918 298 K HN 1.122 nan 8.250 nan 0.000 0.476 299 G N 2.605 111.437 108.800 0.052 0.000 2.553 299 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 299 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 299 G C -0.576 174.340 174.900 0.026 0.000 1.277 299 G CA -0.140 44.984 45.100 0.040 0.000 0.910 299 G HN 0.939 nan 8.290 nan 0.000 0.576 300 S N -1.307 114.401 115.700 0.015 0.000 2.646 300 S HA 0.754 5.224 4.470 0.000 0.000 0.276 300 S C -0.331 174.260 174.600 -0.016 0.000 1.222 300 S CA -0.147 58.051 58.200 -0.004 0.000 1.014 300 S CB 2.237 65.431 63.200 -0.010 0.000 0.991 300 S HN 1.613 nan 8.310 nan 0.000 0.533 301 V N 3.039 122.930 119.914 -0.038 0.000 2.638 301 V HA 0.497 4.617 4.120 0.000 0.000 0.306 301 V C -2.273 173.774 176.094 -0.079 0.000 1.052 301 V CA -1.972 60.288 62.300 -0.066 0.000 0.885 301 V CB 2.055 33.825 31.823 -0.088 0.000 0.999 301 V HN 0.914 nan 8.190 nan 0.000 0.424 302 P HA 0.386 nan 4.420 nan 0.000 0.268 302 P C 0.097 177.336 177.300 -0.102 0.000 1.205 302 P CA 0.862 63.907 63.100 -0.092 0.000 0.771 302 P CB 0.878 32.520 31.700 -0.098 0.000 0.858 303 G N 2.885 111.635 108.800 -0.083 0.000 2.587 303 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 303 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 303 G C -3.323 171.551 174.900 -0.044 0.000 1.236 303 G CA -0.861 44.198 45.100 -0.069 0.000 0.820 303 G HN 0.564 nan 8.290 nan 0.000 0.645 304 P HA 0.368 nan 4.420 nan 0.000 0.281 304 P C -0.673 176.631 177.300 0.006 0.000 1.264 304 P CA -0.539 62.562 63.100 0.002 0.000 0.824 304 P CB 0.912 32.628 31.700 0.027 0.000 1.092 305 D N 1.463 121.870 120.400 0.011 0.000 2.488 305 D HA -0.018 4.622 4.640 0.000 0.000 0.238 305 D C 0.895 177.271 176.300 0.126 0.000 1.138 305 D CA 0.725 54.730 54.000 0.007 0.000 0.873 305 D CB 0.308 41.130 40.800 0.037 0.000 1.183 305 D HN 0.463 nan 8.370 nan 0.000 0.458 306 K N -0.409 120.102 120.400 0.185 0.000 3.612 306 K HA -0.176 4.144 4.320 0.000 0.000 0.260 306 K C 0.722 177.482 176.600 0.267 0.000 1.072 306 K CA 0.575 57.037 56.287 0.291 0.000 1.056 306 K CB -0.651 31.975 32.500 0.211 0.000 1.294 306 K HN 0.389 nan 8.250 nan 0.000 0.532 307 R N 1.666 122.261 120.500 0.157 0.000 2.641 307 R HA 0.258 4.598 4.340 0.000 0.000 0.269 307 R C -0.303 176.043 176.300 0.076 0.000 1.074 307 R CA -0.369 55.803 56.100 0.120 0.000 1.133 307 R CB 0.410 30.727 30.300 0.028 0.000 1.029 307 R HN 0.110 nan 8.270 nan 0.000 0.488 308 L N 4.812 126.028 121.223 -0.012 0.000 2.367 308 L HA 0.232 4.572 4.340 0.000 0.000 0.275 308 L C -0.824 175.879 176.870 -0.277 0.000 1.129 308 L CA 0.002 54.666 54.840 -0.294 0.000 0.839 308 L CB 1.238 43.135 42.059 -0.270 0.000 1.133 308 L HN 0.388 nan 8.230 nan 0.000 0.453 309 V N 3.188 122.894 119.914 -0.347 0.000 2.769 309 V HA 0.719 4.839 4.120 0.000 0.000 0.312 309 V C -0.298 175.537 176.094 -0.431 0.000 1.061 309 V CA -0.958 61.114 62.300 -0.380 0.000 0.931 309 V CB 1.815 33.385 31.823 -0.421 0.000 1.010 309 V HN 0.774 nan 8.190 nan 0.000 0.433 310 R N 2.411 122.662 120.500 -0.414 0.000 2.562 310 R HA 0.647 4.987 4.340 0.000 0.000 0.298 310 R C -1.621 174.638 176.300 -0.068 0.000 0.961 310 R CA -0.339 55.655 56.100 -0.176 0.000 0.881 310 R CB 2.132 32.352 30.300 -0.132 0.000 1.159 310 R HN 0.752 nan 8.270 nan 0.000 0.450 311 F N 1.680 121.816 119.950 0.311 0.000 2.470 311 F HA 0.560 5.087 4.527 0.000 0.000 0.329 311 F C 0.799 176.819 175.800 0.367 0.000 1.072 311 F CA -0.655 57.477 58.000 0.219 0.000 0.989 311 F CB 1.272 40.167 39.000 -0.175 0.000 1.193 311 F HN 0.161 nan 8.300 nan 0.000 0.481 312 R N 2.323 123.098 120.500 0.458 0.000 2.566 312 R HA 0.406 4.746 4.340 0.000 0.000 0.271 312 R C -3.487 173.049 176.300 0.393 0.000 1.071 312 R CA -1.960 54.289 56.100 0.248 0.000 0.915 312 R CB 2.418 32.333 30.300 -0.640 0.000 1.228 312 R HN 0.256 nan 8.270 nan 0.000 0.449 313 P HA 0.030 nan 4.420 nan 0.000 0.263 313 P C -0.622 176.782 177.300 0.173 0.000 1.195 313 P CA 0.230 63.494 63.100 0.274 0.000 0.762 313 P CB 0.739 32.466 31.700 0.046 0.000 0.799 314 A N 3.818 126.760 122.820 0.203 0.000 2.591 314 A HA -0.004 4.316 4.320 0.000 0.000 0.244 314 A C 1.465 179.094 177.584 0.076 0.000 1.031 314 A CA 0.431 52.551 52.037 0.138 0.000 0.767 314 A CB -0.543 18.561 19.000 0.173 0.000 0.942 314 A HN 0.579 nan 8.150 nan 0.000 0.514 315 V N 1.108 121.044 119.914 0.037 0.000 3.235 315 V HA 0.176 4.296 4.120 0.000 0.000 0.259 315 V C 0.880 176.981 176.094 0.012 0.000 1.133 315 V CA 1.252 63.562 62.300 0.017 0.000 1.128 315 V CB -0.869 30.948 31.823 -0.011 0.000 0.757 315 V HN 0.946 nan 8.190 nan 0.000 0.469 316 R N -0.061 120.445 120.500 0.010 0.000 2.684 316 R HA 0.543 4.883 4.340 0.000 0.000 0.252 316 R C -3.274 173.012 176.300 -0.024 0.000 1.628 316 R CA -1.338 54.759 56.100 -0.006 0.000 1.622 316 R CB 0.053 30.346 30.300 -0.011 0.000 1.418 316 R HN 0.261 nan 8.270 nan 0.000 0.697 317 P HA 0.237 nan 4.420 nan 0.000 0.274 317 P C -0.267 176.969 177.300 -0.106 0.000 1.231 317 P CA -0.562 62.487 63.100 -0.085 0.000 0.790 317 P CB 0.884 32.577 31.700 -0.012 0.000 0.951 318 N N 0.110 118.698 118.700 -0.187 0.000 2.439 318 N HA 0.043 4.783 4.740 0.000 0.000 0.176 318 N C -0.150 175.293 175.510 -0.112 0.000 1.029 318 N CA 0.869 53.841 53.050 -0.130 0.000 0.886 318 N CB 0.212 38.620 38.487 -0.132 0.000 1.057 318 N HN 0.480 nan 8.380 nan 0.000 0.437 319 D N 0.687 120.980 120.400 -0.179 0.000 2.272 319 D HA 0.173 4.813 4.640 0.000 0.000 0.247 319 D C -0.066 176.274 176.300 0.067 0.000 0.990 319 D CA -0.361 53.607 54.000 -0.052 0.000 0.931 319 D CB 1.618 42.402 40.800 -0.026 0.000 1.195 319 D HN -0.143 nan 8.370 nan 0.000 0.477 320 Q N 0.719 120.581 119.800 0.103 0.000 2.340 320 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 320 Q C -2.479 173.636 176.000 0.192 0.000 0.957 320 Q CA -1.141 54.734 55.803 0.120 0.000 0.882 320 Q CB 0.661 29.441 28.738 0.071 0.000 1.235 320 Q HN 0.035 nan 8.270 nan 0.000 0.439 321 P HA 0.216 nan 4.420 nan 0.000 0.276 321 P C -1.281 176.045 177.300 0.043 0.000 1.230 321 P CA -0.049 63.109 63.100 0.096 0.000 0.776 321 P CB 0.699 32.431 31.700 0.052 0.000 0.888 322 R N 2.616 123.118 120.500 0.003 0.000 2.402 322 R HA 0.332 4.672 4.340 0.000 0.000 0.290 322 R C -0.251 176.027 176.300 -0.036 0.000 1.321 322 R CA -0.380 55.719 56.100 -0.002 0.000 1.283 322 R CB 0.056 30.366 30.300 0.017 0.000 1.111 322 R HN 0.442 nan 8.270 nan 0.000 0.578 323 L N 1.980 123.185 121.223 -0.031 0.000 2.516 323 L HA -0.015 4.325 4.340 0.000 0.000 0.288 323 L C 0.048 176.897 176.870 -0.035 0.000 1.246 323 L CA 0.227 55.043 54.840 -0.040 0.000 0.844 323 L CB 0.151 42.191 42.059 -0.030 0.000 1.106 323 L HN 0.668 nan 8.230 nan 0.000 0.509 324 D N 0.658 121.033 120.400 -0.042 0.000 3.060 324 D HA -0.145 4.495 4.640 0.000 0.000 0.209 324 D C -2.360 173.926 176.300 -0.023 0.000 1.232 324 D CA 0.051 54.031 54.000 -0.034 0.000 0.841 324 D CB -0.948 39.835 40.800 -0.029 0.000 0.863 324 D HN 0.305 nan 8.370 nan 0.000 0.389 325 P HA 0.043 nan 4.420 nan 0.000 0.271 325 P C -0.131 177.169 177.300 0.000 0.000 1.216 325 P CA -0.211 62.882 63.100 -0.010 0.000 0.776 325 P CB 0.654 32.346 31.700 -0.013 0.000 0.881 326 E N 2.029 122.234 120.200 0.009 0.000 2.166 326 E HA 0.163 4.513 4.350 0.000 0.000 0.279 326 E C -0.926 175.689 176.600 0.025 0.000 1.095 326 E CA -0.403 56.006 56.400 0.016 0.000 0.888 326 E CB 0.289 29.999 29.700 0.018 0.000 1.041 326 E HN 0.108 nan 8.360 nan 0.000 0.414 327 V N 7.067 126.997 119.914 0.026 0.000 2.334 327 V HA 0.166 4.286 4.120 0.000 0.000 0.267 327 V C 1.198 177.323 176.094 0.051 0.000 1.040 327 V CA -0.173 62.148 62.300 0.035 0.000 0.866 327 V CB 0.867 32.705 31.823 0.026 0.000 1.019 327 V HN 0.745 nan 8.190 nan 0.000 0.468 328 R N 2.883 123.427 120.500 0.073 0.000 2.246 328 R HA 0.144 4.484 4.340 0.000 0.000 0.199 328 R C -0.339 176.072 176.300 0.185 0.000 0.984 328 R CA 0.583 56.742 56.100 0.099 0.000 1.015 328 R CB 0.404 30.755 30.300 0.084 0.000 0.930 328 R HN 0.640 nan 8.270 nan 0.000 0.475 329 Y N -0.864 119.433 120.300 -0.005 0.000 2.474 329 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 329 Y C -1.767 174.103 175.900 -0.051 0.000 1.160 329 Y CA -1.235 56.850 58.100 -0.025 0.000 1.056 329 Y CB 1.512 39.957 38.460 -0.025 0.000 1.330 329 Y HN -0.378 nan 8.280 nan 0.000 0.447 330 V N 4.909 124.314 119.914 -0.848 0.000 2.407 330 V HA 0.387 4.507 4.120 0.000 0.000 0.291 330 V C -0.145 175.270 176.094 -1.132 0.000 1.018 330 V CA -0.809 61.055 62.300 -0.726 0.000 0.842 330 V CB 1.593 33.203 31.823 -0.354 0.000 0.996 330 V HN 0.808 nan 8.190 nan 0.000 0.426 331 S N 4.043 119.150 115.700 -0.987 0.000 2.531 331 S HA 0.221 4.691 4.470 0.000 0.000 0.279 331 S C 0.815 175.182 174.600 -0.388 0.000 1.305 331 S CA -0.249 57.522 58.200 -0.714 0.000 1.058 331 S CB 0.182 62.903 63.200 -0.799 0.000 0.899 331 S HN 0.767 nan 8.310 nan 0.000 0.493 332 N N 2.737 121.296 118.700 -0.235 0.000 2.177 332 N HA 0.064 4.804 4.740 0.000 0.000 0.218 332 N C -0.172 175.266 175.510 -0.119 0.000 1.182 332 N CA -0.144 52.800 53.050 -0.176 0.000 0.882 332 N CB 0.483 38.890 38.487 -0.132 0.000 1.052 332 N HN 0.780 nan 8.380 nan 0.000 0.519 333 E N 1.514 121.675 120.200 -0.066 0.000 2.452 333 E HA 0.001 4.351 4.350 0.000 0.000 0.261 333 E C 0.009 176.574 176.600 -0.058 0.000 0.987 333 E CA 0.063 56.450 56.400 -0.021 0.000 0.926 333 E CB 0.694 30.424 29.700 0.049 0.000 0.934 333 E HN -0.038 nan 8.360 nan 0.000 0.452 334 S N 3.052 118.719 115.700 -0.054 0.000 2.554 334 S HA -0.070 4.400 4.470 0.000 0.000 0.290 334 S C 0.619 175.187 174.600 -0.053 0.000 1.309 334 S CA -0.159 57.999 58.200 -0.070 0.000 1.047 334 S CB 0.261 63.436 63.200 -0.042 0.000 0.828 334 S HN 0.591 nan 8.310 nan 0.000 0.509 335 N N 2.411 121.069 118.700 -0.070 0.000 2.270 335 N HA 0.131 4.871 4.740 0.000 0.000 0.198 335 N C -0.590 174.915 175.510 -0.009 0.000 1.117 335 N CA 0.231 53.262 53.050 -0.031 0.000 0.845 335 N CB 0.365 38.833 38.487 -0.033 0.000 0.980 335 N HN 0.621 nan 8.380 nan 0.000 0.486 336 Q N 0.092 119.883 119.800 -0.015 0.000 2.400 336 Q HA 0.619 4.959 4.340 0.000 0.000 0.255 336 Q C 0.104 176.102 176.000 -0.003 0.000 1.008 336 Q CA -0.640 55.160 55.803 -0.005 0.000 0.841 336 Q CB 1.662 30.396 28.738 -0.006 0.000 1.220 336 Q HN 0.202 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.801 108.800 0.001 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.101 45.100 0.002 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925