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 3dug_1_D DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIXFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.111 176.300 -0.315 0.000 2.045 5 D CA 0.000 53.933 54.000 -0.112 0.000 0.868 5 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 6 F N 0.643 120.598 119.950 0.008 0.000 2.556 6 F HA 0.507 5.035 4.527 0.002 0.000 0.314 6 F C -0.672 175.129 175.800 0.001 0.000 1.106 6 F CA -0.801 57.204 58.000 0.009 0.000 0.911 6 F CB 1.947 40.963 39.000 0.027 0.000 1.190 6 F HN 0.029 nan 8.300 nan 0.000 0.448 7 L N 5.714 127.041 121.223 0.173 0.000 2.319 7 L HA 0.523 4.864 4.340 0.002 0.000 0.281 7 L C -1.108 175.810 176.870 0.080 0.000 1.005 7 L CA -0.590 54.304 54.840 0.091 0.000 0.828 7 L CB 1.276 43.356 42.059 0.035 0.000 1.227 7 L HN 0.445 nan 8.230 nan 0.000 0.415 8 I N 5.564 126.159 120.570 0.042 0.000 2.287 8 I HA 0.221 4.392 4.170 0.002 0.000 0.290 8 I C 0.351 176.448 176.117 -0.033 0.000 1.069 8 I CA -0.654 60.635 61.300 -0.019 0.000 1.237 8 I CB 0.622 38.594 38.000 -0.047 0.000 1.418 8 I HN 0.340 nan 8.210 nan 0.000 0.481 9 K N 4.453 124.827 120.400 -0.044 0.000 2.310 9 K HA 0.299 4.620 4.320 0.002 0.000 0.290 9 K C 0.168 176.729 176.600 -0.065 0.000 1.077 9 K CA -0.022 56.241 56.287 -0.040 0.000 0.922 9 K CB 1.363 33.844 32.500 -0.032 0.000 1.057 9 K HN 0.628 nan 8.250 nan 0.000 0.479 10 S N 1.766 117.441 115.700 -0.041 0.000 2.549 10 S HA 0.248 4.719 4.470 0.002 0.000 0.280 10 S C 0.765 175.354 174.600 -0.019 0.000 1.109 10 S CA -0.802 57.373 58.200 -0.042 0.000 0.905 10 S CB 1.705 64.894 63.200 -0.018 0.000 1.081 10 S HN 0.623 nan 8.310 nan 0.000 0.477 11 K N 1.677 122.062 120.400 -0.026 0.000 2.280 11 K HA 0.147 4.468 4.320 0.002 0.000 0.202 11 K C 0.639 177.228 176.600 -0.018 0.000 1.047 11 K CA 1.080 57.354 56.287 -0.022 0.000 0.942 11 K CB -0.352 32.132 32.500 -0.027 0.000 0.739 11 K HN 0.967 nan 8.250 nan 0.000 0.457 12 G N -0.061 108.740 108.800 0.000 0.000 2.312 12 G HA2 -0.008 3.953 3.960 0.002 0.000 0.322 12 G HA3 -0.008 3.953 3.960 0.002 0.000 0.322 12 G C -1.407 173.506 174.900 0.022 0.000 1.645 12 G CA -0.615 44.483 45.100 -0.005 0.000 0.919 12 G HN 0.219 nan 8.290 nan 0.000 0.699 13 Y N 1.279 121.558 120.300 -0.035 0.000 2.354 13 Y HA 0.828 5.379 4.550 0.001 0.000 0.322 13 Y C 0.031 175.907 175.900 -0.041 0.000 1.253 13 Y CA -1.922 56.157 58.100 -0.035 0.000 1.272 13 Y CB 1.462 39.903 38.460 -0.031 0.000 1.255 13 Y HN 0.703 nan 8.280 nan 0.000 0.500 14 L N 3.544 124.770 121.223 0.006 0.000 2.281 14 L HA 0.296 4.637 4.340 0.002 0.000 0.285 14 L C -0.819 176.051 176.870 -0.000 0.000 1.074 14 L CA -0.192 54.593 54.840 -0.092 0.000 0.817 14 L CB 0.273 42.306 42.059 -0.042 0.000 1.168 14 L HN 0.853 nan 8.230 nan 0.000 0.434 15 D N 3.880 124.188 120.400 -0.153 0.000 2.339 15 D HA 0.044 4.685 4.640 0.002 0.000 0.256 15 D C 0.863 177.156 176.300 -0.012 0.000 1.214 15 D CA 0.283 54.282 54.000 -0.002 0.000 0.877 15 D CB 0.632 41.398 40.800 -0.058 0.000 1.111 15 D HN 0.636 nan 8.370 nan 0.000 0.478 16 I N 2.934 123.512 120.570 0.014 0.000 3.684 16 I HA -0.069 4.102 4.170 0.002 0.000 0.304 16 I C 1.345 177.461 176.117 -0.002 0.000 1.278 16 I CA 0.291 61.590 61.300 -0.002 0.000 1.272 16 I CB 0.144 38.145 38.000 0.003 0.000 1.029 16 I HN 0.428 nan 8.210 nan 0.000 0.458 17 Q N -0.356 119.441 119.800 -0.006 0.000 2.163 17 Q HA -0.018 4.323 4.340 0.002 0.000 0.198 17 Q C 2.141 178.137 176.000 -0.007 0.000 0.954 17 Q CA 1.927 57.727 55.803 -0.005 0.000 0.851 17 Q CB -0.335 28.397 28.738 -0.010 0.000 0.928 17 Q HN 0.582 nan 8.270 nan 0.000 0.459 18 T N -4.793 109.750 114.554 -0.017 0.000 3.056 18 T HA 0.399 4.750 4.350 0.002 0.000 0.243 18 T C 1.410 176.093 174.700 -0.028 0.000 0.995 18 T CA 0.962 63.049 62.100 -0.022 0.000 1.091 18 T CB 0.703 69.553 68.868 -0.029 0.000 0.990 18 T HN 0.328 nan 8.240 nan 0.000 0.464 19 G N 1.834 110.609 108.800 -0.042 0.000 2.211 19 G HA2 -0.142 3.819 3.960 0.002 0.000 0.201 19 G HA3 -0.142 3.819 3.960 0.002 0.000 0.201 19 G C -0.162 174.697 174.900 -0.069 0.000 0.997 19 G CA 0.055 45.126 45.100 -0.047 0.000 0.652 19 G HN 0.953 nan 8.290 nan 0.000 0.500 20 E N 0.538 120.688 120.200 -0.083 0.000 2.319 20 E HA 0.654 5.005 4.350 0.002 0.000 0.268 20 E C -0.125 176.374 176.600 -0.168 0.000 1.050 20 E CA -0.988 55.349 56.400 -0.104 0.000 0.878 20 E CB 0.988 30.635 29.700 -0.088 0.000 1.066 20 E HN 0.176 nan 8.360 nan 0.000 0.406 21 I N 2.585 123.052 120.570 -0.172 0.000 2.282 21 I HA 0.200 4.371 4.170 0.002 0.000 0.290 21 I C -0.352 175.597 176.117 -0.280 0.000 1.090 21 I CA -0.208 60.952 61.300 -0.234 0.000 1.231 21 I CB 0.036 37.945 38.000 -0.151 0.000 1.434 21 I HN 0.508 nan 8.210 nan 0.000 0.487 22 I N 5.223 125.504 120.570 -0.480 0.000 2.587 22 I HA 0.006 4.177 4.170 0.002 0.000 0.284 22 I C 0.829 176.786 176.117 -0.266 0.000 1.134 22 I CA -0.316 60.741 61.300 -0.406 0.000 1.410 22 I CB 0.305 38.002 38.000 -0.505 0.000 1.392 22 I HN 0.422 nan 8.210 nan 0.000 0.545 23 K N 6.364 126.696 120.400 -0.112 0.000 2.315 23 K HA 0.523 4.844 4.320 0.002 0.000 0.291 23 K C -0.610 176.007 176.600 0.029 0.000 1.074 23 K CA 0.093 56.359 56.287 -0.035 0.000 0.936 23 K CB 0.296 32.777 32.500 -0.031 0.000 1.049 23 K HN 0.712 nan 8.250 nan 0.000 0.471 24 A N 3.462 126.339 122.820 0.095 0.000 2.581 24 A HA 0.606 4.927 4.320 0.002 0.000 0.290 24 A C -1.603 176.041 177.584 0.100 0.000 1.119 24 A CA -0.915 51.197 52.037 0.125 0.000 0.670 24 A CB 1.126 20.265 19.000 0.231 0.000 1.280 24 A HN 0.581 nan 8.150 nan 0.000 0.425 25 D N -0.044 120.392 120.400 0.059 0.000 2.433 25 D HA 0.687 5.328 4.640 0.002 0.000 0.236 25 D C -1.068 175.233 176.300 0.002 0.000 1.026 25 D CA -0.002 54.014 54.000 0.027 0.000 0.884 25 D CB 1.773 42.582 40.800 0.015 0.000 1.384 25 D HN 0.445 nan 8.370 nan 0.000 0.477 26 L N 1.237 122.453 121.223 -0.012 0.000 2.346 26 L HA 0.515 4.856 4.340 0.002 0.000 0.276 26 L C -0.775 176.097 176.870 0.005 0.000 1.006 26 L CA -1.078 53.742 54.840 -0.033 0.000 0.817 26 L CB 1.885 43.903 42.059 -0.068 0.000 1.272 26 L HN 0.082 nan 8.230 nan 0.000 0.421 27 L N 4.215 125.443 121.223 0.007 0.000 2.296 27 L HA 0.575 4.916 4.340 0.002 0.000 0.286 27 L C -0.824 176.077 176.870 0.052 0.000 1.023 27 L CA -0.138 54.723 54.840 0.035 0.000 0.812 27 L CB 1.181 43.254 42.059 0.023 0.000 1.223 27 L HN 0.327 nan 8.230 nan 0.000 0.421 28 I N 5.849 126.478 120.570 0.098 0.000 2.355 28 I HA 0.493 4.664 4.170 0.002 0.000 0.288 28 I C -0.180 176.011 176.117 0.123 0.000 0.999 28 I CA -0.363 61.007 61.300 0.116 0.000 1.163 28 I CB 1.141 39.236 38.000 0.157 0.000 1.316 28 I HN 0.738 nan 8.210 nan 0.000 0.454 29 R N 4.834 125.385 120.500 0.086 0.000 2.698 29 R HA 0.526 4.867 4.340 0.002 0.000 0.275 29 R C -0.230 176.108 176.300 0.063 0.000 1.001 29 R CA -0.605 55.540 56.100 0.074 0.000 0.896 29 R CB 1.354 31.683 30.300 0.048 0.000 1.218 29 R HN 0.454 nan 8.270 nan 0.000 0.462 30 N N 0.757 119.493 118.700 0.060 0.000 2.714 30 N HA -0.205 4.536 4.740 0.002 0.000 0.250 30 N C 0.596 176.137 175.510 0.051 0.000 1.117 30 N CA 1.726 54.805 53.050 0.049 0.000 0.719 30 N CB -0.871 37.639 38.487 0.037 0.000 1.081 30 N HN 1.220 nan 8.380 nan 0.000 0.557 31 G N -1.283 107.554 108.800 0.062 0.000 2.155 31 G HA2 -0.368 3.593 3.960 0.002 0.000 0.257 31 G HA3 -0.368 3.593 3.960 0.002 0.000 0.257 31 G C 0.168 175.103 174.900 0.057 0.000 0.983 31 G CA 1.390 46.525 45.100 0.058 0.000 0.676 31 G HN 0.539 nan 8.290 nan 0.000 0.528 32 K N -0.791 119.644 120.400 0.059 0.000 2.306 32 K HA 0.769 5.090 4.320 0.002 0.000 0.236 32 K C 0.321 176.959 176.600 0.063 0.000 1.013 32 K CA -1.019 55.307 56.287 0.064 0.000 0.857 32 K CB 1.473 34.010 32.500 0.061 0.000 1.214 32 K HN 0.119 nan 8.250 nan 0.000 0.449 33 I N 2.327 122.935 120.570 0.064 0.000 2.322 33 I HA 0.098 4.269 4.170 0.002 0.000 0.292 33 I C 0.799 176.934 176.117 0.030 0.000 1.060 33 I CA -0.076 61.243 61.300 0.033 0.000 1.309 33 I CB 1.228 39.227 38.000 -0.002 0.000 1.415 33 I HN 0.781 nan 8.210 nan 0.000 0.492 34 A N 5.725 128.560 122.820 0.025 0.000 1.874 34 A HA 0.131 4.452 4.320 0.002 0.000 0.214 34 A C 0.863 178.452 177.584 0.009 0.000 1.189 34 A CA 1.048 53.099 52.037 0.023 0.000 0.615 34 A CB 0.190 19.206 19.000 0.027 0.000 0.830 34 A HN 0.660 nan 8.150 nan 0.000 0.443 35 E N -1.076 119.122 120.200 -0.004 0.000 2.343 35 E HA 0.563 4.914 4.350 0.002 0.000 0.278 35 E C -1.782 174.795 176.600 -0.037 0.000 0.910 35 E CA -0.367 56.024 56.400 -0.014 0.000 0.757 35 E CB 1.983 31.681 29.700 -0.003 0.000 1.218 35 E HN 0.319 nan 8.360 nan 0.000 0.435 36 I N 1.304 121.847 120.570 -0.045 0.000 2.406 36 I HA 0.652 4.823 4.170 0.002 0.000 0.290 36 I C 0.742 176.856 176.117 -0.005 0.000 0.999 36 I CA -0.263 61.000 61.300 -0.061 0.000 1.124 36 I CB 1.731 39.660 38.000 -0.119 0.000 1.289 36 I HN 0.786 nan 8.210 nan 0.000 0.441 37 G N 5.461 114.271 108.800 0.018 0.000 2.181 37 G HA2 -0.001 3.960 3.960 0.002 0.000 0.098 37 G HA3 -0.001 3.960 3.960 0.002 0.000 0.098 37 G C -1.084 173.832 174.900 0.025 0.000 1.237 37 G CA -0.743 44.378 45.100 0.035 0.000 1.238 37 G HN 0.459 nan 8.290 nan 0.000 0.468 38 K N 0.675 121.085 120.400 0.017 0.000 2.705 38 K HA 0.538 4.859 4.320 0.002 0.000 0.238 38 K C -0.659 175.945 176.600 0.007 0.000 0.996 38 K CA -0.433 55.860 56.287 0.011 0.000 1.007 38 K CB 1.040 33.546 32.500 0.010 0.000 1.206 38 K HN 0.531 nan 8.250 nan 0.000 0.488 39 I N -0.326 120.247 120.570 0.005 0.000 3.204 39 I HA 0.361 4.532 4.170 0.002 0.000 0.313 39 I C 0.350 176.467 176.117 0.001 0.000 1.082 39 I CA -1.157 60.145 61.300 0.003 0.000 1.033 39 I CB 0.561 38.563 38.000 0.003 0.000 1.304 39 I HN 0.285 nan 8.210 nan 0.000 0.536 40 N N 0.873 119.572 118.700 -0.000 0.000 2.452 40 N HA 0.005 4.746 4.740 0.002 0.000 0.266 40 N C -0.147 175.360 175.510 -0.004 0.000 1.209 40 N CA 0.173 53.221 53.050 -0.003 0.000 0.929 40 N CB 0.309 38.794 38.487 -0.003 0.000 1.063 40 N HN 0.783 nan 8.380 nan 0.000 0.472 41 T N 2.732 117.282 114.554 -0.006 0.000 2.825 41 T HA 0.030 4.381 4.350 0.002 0.000 0.270 41 T C 0.912 175.604 174.700 -0.014 0.000 0.919 41 T CA 0.279 62.373 62.100 -0.009 0.000 1.159 41 T CB -0.143 68.719 68.868 -0.010 0.000 0.889 41 T HN 0.713 nan 8.240 nan 0.000 0.565 42 K N 2.874 123.264 120.400 -0.016 0.000 2.306 42 K HA 0.160 4.481 4.320 0.002 0.000 0.200 42 K C 1.089 177.673 176.600 -0.026 0.000 1.083 42 K CA 0.228 56.505 56.287 -0.017 0.000 0.959 42 K CB 0.382 32.874 32.500 -0.012 0.000 0.994 42 K HN 0.590 nan 8.250 nan 0.000 0.492 43 D N -0.844 119.536 120.400 -0.034 0.000 2.931 43 D HA 0.281 4.922 4.640 0.002 0.000 0.241 43 D C 0.907 177.166 176.300 -0.069 0.000 1.494 43 D CA 0.868 54.840 54.000 -0.046 0.000 1.260 43 D CB 0.478 41.252 40.800 -0.044 0.000 0.953 43 D HN 0.169 nan 8.370 nan 0.000 0.240 44 A N -0.979 121.779 122.820 -0.103 0.000 2.579 44 A HA 0.536 4.857 4.320 0.002 0.000 0.220 44 A C 0.250 177.722 177.584 -0.187 0.000 2.352 44 A CA 0.903 52.844 52.037 -0.160 0.000 1.183 44 A CB -0.333 18.527 19.000 -0.233 0.000 1.311 44 A HN 0.423 nan 8.150 nan 0.000 0.534 45 T N -2.859 111.522 114.554 -0.288 0.000 2.883 45 T HA 0.620 4.971 4.350 0.002 0.000 0.301 45 T C -1.277 173.324 174.700 -0.166 0.000 1.158 45 T CA -0.557 61.393 62.100 -0.250 0.000 1.007 45 T CB 1.556 70.222 68.868 -0.337 0.000 1.186 45 T HN 0.475 nan 8.240 nan 0.000 0.499 46 V N 1.865 121.758 119.914 -0.035 0.000 2.444 46 V HA 0.432 4.553 4.120 0.002 0.000 0.294 46 V C -0.328 175.823 176.094 0.095 0.000 1.022 46 V CA -0.856 61.468 62.300 0.039 0.000 0.850 46 V CB 1.387 33.213 31.823 0.006 0.000 0.992 46 V HN 0.836 nan 8.190 nan 0.000 0.426 47 I N 3.835 124.491 120.570 0.143 0.000 2.308 47 I HA 0.188 4.359 4.170 0.002 0.000 0.293 47 I C 0.701 176.800 176.117 -0.030 0.000 1.078 47 I CA 0.380 61.715 61.300 0.059 0.000 1.292 47 I CB 1.206 39.199 38.000 -0.012 0.000 1.423 47 I HN 0.567 nan 8.210 nan 0.000 0.493 48 S N 7.797 123.481 115.700 -0.027 0.000 2.399 48 S HA 0.461 4.932 4.470 0.002 0.000 0.301 48 S C -0.386 174.167 174.600 -0.077 0.000 1.093 48 S CA -0.390 57.784 58.200 -0.044 0.000 1.077 48 S CB -0.076 63.111 63.200 -0.021 0.000 0.980 48 S HN 0.500 nan 8.310 nan 0.000 0.494 49 I N 8.502 129.001 120.570 -0.118 0.000 2.563 49 I HA 0.388 4.559 4.170 0.002 0.000 0.276 49 I C -1.939 174.121 176.117 -0.096 0.000 1.074 49 I CA -2.059 59.162 61.300 -0.132 0.000 1.124 49 I CB 2.192 40.050 38.000 -0.236 0.000 1.225 49 I HN 0.472 nan 8.210 nan 0.000 0.482 50 P HA 0.088 nan 4.420 nan 0.000 0.230 50 P C 0.282 177.561 177.300 -0.035 0.000 1.168 50 P CA 0.851 63.926 63.100 -0.041 0.000 0.793 50 P CB 0.262 31.945 31.700 -0.029 0.000 0.851 51 D N -0.633 119.747 120.400 -0.033 0.000 2.350 51 D HA 0.092 4.733 4.640 0.002 0.000 0.213 51 D C 0.473 176.758 176.300 -0.025 0.000 1.031 51 D CA 0.310 54.296 54.000 -0.024 0.000 0.861 51 D CB -0.083 40.707 40.800 -0.015 0.000 0.926 51 D HN 0.165 nan 8.370 nan 0.000 0.520 52 L N 1.364 122.566 121.223 -0.035 0.000 2.282 52 L HA 0.413 4.754 4.340 0.002 0.000 0.288 52 L C -0.379 176.476 176.870 -0.024 0.000 1.033 52 L CA -0.977 53.847 54.840 -0.028 0.000 0.807 52 L CB 1.434 43.473 42.059 -0.033 0.000 1.209 52 L HN -0.154 nan 8.230 nan 0.000 0.423 53 I N 3.986 124.547 120.570 -0.015 0.000 2.395 53 I HA 0.151 4.322 4.170 0.002 0.000 0.289 53 I C -0.111 176.013 176.117 0.011 0.000 1.023 53 I CA -0.052 61.242 61.300 -0.011 0.000 1.350 53 I CB 0.934 38.916 38.000 -0.030 0.000 1.409 53 I HN 0.284 nan 8.210 nan 0.000 0.507 54 L N 7.841 129.090 121.223 0.043 0.000 2.307 54 L HA 0.588 4.929 4.340 0.002 0.000 0.282 54 L C -0.151 176.765 176.870 0.076 0.000 1.051 54 L CA -0.256 54.631 54.840 0.079 0.000 0.804 54 L CB 1.004 43.129 42.059 0.109 0.000 1.197 54 L HN 0.461 nan 8.230 nan 0.000 0.431 55 I N 0.612 121.208 120.570 0.044 0.000 2.828 55 I HA 0.720 4.891 4.170 0.002 0.000 0.302 55 I C -2.646 173.473 176.117 0.005 0.000 1.101 55 I CA -2.509 58.795 61.300 0.007 0.000 1.031 55 I CB 2.015 39.973 38.000 -0.070 0.000 1.231 55 I HN 0.323 nan 8.210 nan 0.000 0.427 56 P HA 0.155 nan 4.420 nan 0.000 0.269 56 P C 0.132 177.411 177.300 -0.034 0.000 1.215 56 P CA -0.001 63.102 63.100 0.004 0.000 0.780 56 P CB 0.394 32.106 31.700 0.020 0.000 0.898 57 G N 2.141 110.930 108.800 -0.019 0.000 2.321 57 G HA2 0.154 4.115 3.960 0.002 0.000 0.237 57 G HA3 0.154 4.115 3.960 0.002 0.000 0.237 57 G C -0.231 174.621 174.900 -0.080 0.000 1.282 57 G CA -0.356 44.711 45.100 -0.054 0.000 0.886 57 G HN 0.387 nan 8.290 nan 0.000 0.528 58 L N 1.527 122.622 121.223 -0.213 0.000 2.418 58 L HA 0.464 4.805 4.340 0.002 0.000 0.265 58 L C 0.720 177.615 176.870 0.042 0.000 1.143 58 L CA -0.160 54.502 54.840 -0.298 0.000 0.809 58 L CB 1.107 42.617 42.059 -0.914 0.000 1.124 58 L HN 0.363 nan 8.230 nan 0.000 0.456 59 M N 1.926 121.682 119.600 0.259 0.000 2.464 59 M HA 0.358 4.839 4.480 0.002 0.000 0.308 59 M C -1.284 175.421 176.300 0.676 0.000 1.127 59 M CA -0.596 54.992 55.300 0.480 0.000 0.913 59 M CB 2.366 35.108 32.600 0.236 0.000 1.689 59 M HN 0.384 nan 8.290 nan 0.000 0.445 60 D N 0.761 121.522 120.400 0.601 0.000 2.391 60 D HA 0.294 4.935 4.640 0.002 0.000 0.245 60 D C 0.274 176.830 176.300 0.428 0.000 1.069 60 D CA -0.060 54.202 54.000 0.437 0.000 0.831 60 D CB 1.727 42.579 40.800 0.087 0.000 1.204 60 D HN 0.698 nan 8.370 nan 0.000 0.503 61 S N 2.420 118.352 115.700 0.385 0.000 2.575 61 S HA 0.030 4.501 4.470 0.002 0.000 0.215 61 S C 0.425 175.127 174.600 0.171 0.000 0.966 61 S CA 0.037 58.491 58.200 0.424 0.000 0.911 61 S CB -0.138 63.305 63.200 0.405 0.000 0.780 61 S HN 0.576 nan 8.310 nan 0.000 0.514 62 H N 0.417 119.465 119.070 -0.036 0.000 3.059 62 H HA 0.526 5.083 4.556 0.001 0.000 0.302 62 H C -1.017 174.181 175.328 -0.218 0.000 1.264 62 H CA -0.576 55.377 56.048 -0.159 0.000 1.615 62 H CB 1.218 30.874 29.762 -0.176 0.000 1.795 62 H HN 0.263 nan 8.280 nan 0.000 0.556 63 V N 0.916 120.657 119.914 -0.287 0.000 3.102 63 V HA 0.551 4.672 4.120 0.002 0.000 0.312 63 V C -0.578 175.223 176.094 -0.489 0.000 1.135 63 V CA -0.847 61.304 62.300 -0.247 0.000 1.022 63 V CB 2.553 34.311 31.823 -0.109 0.000 1.056 63 V HN 0.720 nan 8.190 nan 0.000 0.436 64 H N 2.547 121.632 119.070 0.025 0.000 2.448 64 H HA 0.499 5.056 4.556 0.001 0.000 0.237 64 H C 0.636 175.990 175.328 0.044 0.000 1.391 64 H CA -0.260 55.788 56.048 0.001 0.000 1.477 64 H CB 1.445 31.194 29.762 -0.022 0.000 1.520 64 H HN 0.640 nan 8.280 nan 0.000 0.502 65 I N 0.614 121.159 120.570 -0.043 0.000 2.286 65 I HA -0.138 4.033 4.170 0.002 0.000 0.245 65 I C 1.204 177.220 176.117 -0.169 0.000 1.104 65 I CA 0.973 62.081 61.300 -0.319 0.000 1.397 65 I CB 0.503 38.336 38.000 -0.279 0.000 1.072 65 I HN 0.158 nan 8.210 nan 0.000 0.417 66 V N 1.456 121.335 119.914 -0.060 0.000 2.461 66 V HA 0.724 4.845 4.120 0.002 0.000 0.275 66 V C -0.086 176.009 176.094 0.001 0.000 1.047 66 V CA 0.174 62.465 62.300 -0.015 0.000 0.955 66 V CB 0.361 32.173 31.823 -0.019 0.000 0.988 66 V HN 0.347 nan 8.190 nan 0.000 0.471 67 G N 4.418 113.224 108.800 0.010 0.000 2.386 67 G HA2 0.094 4.055 3.960 0.002 0.000 0.302 67 G HA3 0.094 4.055 3.960 0.002 0.000 0.302 67 G C -1.385 173.471 174.900 -0.074 0.000 1.629 67 G CA -0.889 44.189 45.100 -0.038 0.000 0.917 67 G HN 0.929 nan 8.290 nan 0.000 0.676 68 N N 0.707 119.340 118.700 -0.111 0.000 2.431 68 N HA 0.206 4.947 4.740 0.002 0.000 0.265 68 N C 0.181 175.372 175.510 -0.532 0.000 1.184 68 N CA -0.221 52.705 53.050 -0.207 0.000 0.943 68 N CB 1.159 39.607 38.487 -0.065 0.000 1.080 68 N HN 0.430 nan 8.380 nan 0.000 0.477 69 D N 0.746 120.357 120.400 -1.315 0.000 2.349 69 D HA 0.052 4.693 4.640 0.002 0.000 0.214 69 D C -0.244 175.541 176.300 -0.858 0.000 1.063 69 D CA 0.260 53.498 54.000 -1.270 0.000 0.847 69 D CB 0.271 40.004 40.800 -1.778 0.000 0.933 69 D HN 0.319 nan 8.370 nan 0.000 0.513 70 S N 1.463 116.898 115.700 -0.442 0.000 2.549 70 S HA 0.173 4.644 4.470 0.002 0.000 0.279 70 S C 0.579 175.155 174.600 -0.041 0.000 1.321 70 S CA -0.115 58.100 58.200 0.025 0.000 1.054 70 S CB 1.343 64.704 63.200 0.268 0.000 0.899 70 S HN -0.025 nan 8.310 nan 0.000 0.497 71 K N 1.109 121.507 120.400 -0.004 0.000 2.313 71 K HA 0.815 5.136 4.320 0.002 0.000 0.235 71 K C 0.558 177.164 176.600 0.009 0.000 1.035 71 K CA -0.376 55.901 56.287 -0.016 0.000 0.868 71 K CB 1.176 33.662 32.500 -0.023 0.000 1.232 71 K HN 0.912 nan 8.250 nan 0.000 0.459 72 G N 0.687 109.487 108.800 -0.001 0.000 2.757 72 G HA2 -0.231 3.730 3.960 0.002 0.000 0.638 72 G HA3 -0.231 3.730 3.960 0.002 0.000 0.638 72 G C 0.399 175.301 174.900 0.003 0.000 1.344 72 G CA 0.063 45.165 45.100 0.004 0.000 0.855 72 G HN 0.554 nan 8.290 nan 0.000 0.537 73 E N 0.504 120.706 120.200 0.003 0.000 2.150 73 E HA -0.058 4.293 4.350 0.002 0.000 0.193 73 E C 2.299 178.902 176.600 0.005 0.000 0.985 73 E CA 1.609 58.009 56.400 0.000 0.000 0.814 73 E CB -0.110 29.590 29.700 0.001 0.000 0.752 73 E HN 0.817 nan 8.360 nan 0.000 0.466 74 E N 0.809 121.017 120.200 0.013 0.000 2.333 74 E HA -0.140 4.211 4.350 0.002 0.000 0.198 74 E C 1.580 178.195 176.600 0.024 0.000 1.007 74 E CA 1.360 57.772 56.400 0.019 0.000 0.845 74 E CB -0.065 29.651 29.700 0.027 0.000 0.766 74 E HN 0.163 nan 8.360 nan 0.000 0.507 75 S N -0.578 115.136 115.700 0.023 0.000 2.557 75 S HA 0.141 4.612 4.470 0.002 0.000 0.223 75 S C 1.508 176.110 174.600 0.004 0.000 0.969 75 S CA -0.437 57.779 58.200 0.027 0.000 0.927 75 S CB 0.022 63.244 63.200 0.037 0.000 0.806 75 S HN 0.176 nan 8.310 nan 0.000 0.489 76 I N 2.134 122.700 120.570 -0.006 0.000 2.394 76 I HA 0.191 4.362 4.170 0.002 0.000 0.251 76 I C 2.001 178.099 176.117 -0.032 0.000 1.136 76 I CA 1.129 62.415 61.300 -0.023 0.000 1.425 76 I CB -0.199 37.787 38.000 -0.023 0.000 1.079 76 I HN 0.457 nan 8.210 nan 0.000 0.425 77 A N -0.766 122.042 122.820 -0.020 0.000 2.574 77 A HA 0.237 4.558 4.320 0.002 0.000 0.283 77 A C 0.179 177.756 177.584 -0.012 0.000 1.270 77 A CA -0.416 51.607 52.037 -0.023 0.000 0.945 77 A CB -0.568 18.423 19.000 -0.015 0.000 1.127 77 A HN 0.201 nan 8.150 nan 0.000 0.522 78 D N 1.839 122.237 120.400 -0.003 0.000 2.472 78 D HA 0.210 4.851 4.640 0.002 0.000 0.237 78 D C 1.080 177.385 176.300 0.008 0.000 1.141 78 D CA 0.706 54.717 54.000 0.018 0.000 0.875 78 D CB 1.057 41.880 40.800 0.038 0.000 1.192 78 D HN 0.441 nan 8.370 nan 0.000 0.450 79 S N 0.467 116.188 115.700 0.034 0.000 2.634 79 S HA 0.111 4.582 4.470 0.002 0.000 0.261 79 S C 1.378 175.983 174.600 0.009 0.000 1.271 79 S CA 0.041 58.263 58.200 0.037 0.000 0.985 79 S CB 1.012 64.280 63.200 0.114 0.000 0.968 79 S HN 0.386 nan 8.310 nan 0.000 0.568 80 S N -0.243 115.418 115.700 -0.066 0.000 2.507 80 S HA -0.094 4.377 4.470 0.002 0.000 0.235 80 S C 1.426 175.920 174.600 -0.176 0.000 0.988 80 S CA 0.560 58.671 58.200 -0.148 0.000 0.944 80 S CB -0.906 62.159 63.200 -0.225 0.000 0.762 80 S HN 0.817 nan 8.310 nan 0.000 0.526 81 H N 0.261 119.335 119.070 0.006 0.000 2.462 81 H HA 0.137 4.695 4.556 0.002 0.000 0.292 81 H C 1.939 177.285 175.328 0.031 0.000 1.049 81 H CA 1.488 57.543 56.048 0.011 0.000 1.334 81 H CB -0.247 29.515 29.762 0.001 0.000 1.404 81 H HN 0.464 nan 8.280 nan 0.000 0.544 82 M N 0.833 120.521 119.600 0.147 0.000 2.213 82 M HA -0.028 4.453 4.480 0.002 0.000 0.263 82 M C 2.326 178.775 176.300 0.248 0.000 1.062 82 M CA 1.461 56.860 55.300 0.166 0.000 1.105 82 M CB -0.623 32.080 32.600 0.172 0.000 1.385 82 M HN 0.161 nan 8.290 nan 0.000 0.417 83 G N -1.732 107.164 108.800 0.161 0.000 2.443 83 G HA2 -0.147 3.814 3.960 0.002 0.000 0.219 83 G HA3 -0.147 3.814 3.960 0.002 0.000 0.219 83 G C 1.390 176.367 174.900 0.128 0.000 1.131 83 G CA 1.270 46.457 45.100 0.144 0.000 0.775 83 G HN 0.506 nan 8.290 nan 0.000 0.547 84 T N 0.721 115.324 114.554 0.082 0.000 2.851 84 T HA -0.053 4.298 4.350 0.002 0.000 0.262 84 T C 2.592 177.326 174.700 0.058 0.000 1.043 84 T CA 0.957 63.092 62.100 0.059 0.000 1.140 84 T CB -0.193 68.712 68.868 0.060 0.000 0.872 84 T HN 0.050 nan 8.240 nan 0.000 0.446 85 V N 0.126 120.069 119.914 0.049 0.000 2.282 85 V HA -0.234 3.887 4.120 0.002 0.000 0.249 85 V C 2.087 178.136 176.094 -0.076 0.000 1.057 85 V CA 1.673 63.947 62.300 -0.044 0.000 1.032 85 V CB -0.764 30.993 31.823 -0.109 0.000 0.645 85 V HN 0.597 nan 8.190 nan 0.000 0.447 86 W N 0.429 121.717 121.300 -0.020 0.000 2.374 86 W HA -0.040 4.621 4.660 0.002 0.000 0.288 86 W C 2.511 178.990 176.519 -0.066 0.000 1.218 86 W CA 1.269 58.595 57.345 -0.031 0.000 1.245 86 W CB -0.807 28.640 29.460 -0.022 0.000 1.126 86 W HN 0.310 nan 8.180 nan 0.000 0.545 87 G N -0.007 108.882 108.800 0.149 0.000 2.440 87 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 87 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 87 G C 1.416 176.306 174.900 -0.017 0.000 1.154 87 G CA 1.622 46.736 45.100 0.024 0.000 0.767 87 G HN 0.143 nan 8.290 nan 0.000 0.552 88 V N 0.549 120.455 119.914 -0.013 0.000 2.237 88 V HA -0.198 3.923 4.120 0.002 0.000 0.245 88 V C 3.015 179.085 176.094 -0.040 0.000 1.046 88 V CA 1.643 63.921 62.300 -0.035 0.000 1.007 88 V CB -0.764 31.033 31.823 -0.043 0.000 0.638 88 V HN 0.242 nan 8.190 nan 0.000 0.445 89 V N 0.920 120.807 119.914 -0.045 0.000 2.282 89 V HA -0.304 3.817 4.120 0.002 0.000 0.249 89 V C 2.289 178.394 176.094 0.019 0.000 1.057 89 V CA 2.446 64.729 62.300 -0.028 0.000 1.032 89 V CB -0.902 30.872 31.823 -0.082 0.000 0.645 89 V HN 0.596 nan 8.190 nan 0.000 0.447 90 N N 0.025 118.738 118.700 0.022 0.000 2.331 90 N HA -0.026 4.715 4.740 0.002 0.000 0.180 90 N C 1.782 177.211 175.510 -0.135 0.000 1.019 90 N CA 1.358 54.361 53.050 -0.078 0.000 0.881 90 N CB -0.340 37.951 38.487 -0.326 0.000 0.972 90 N HN 0.519 nan 8.380 nan 0.000 0.435 91 A N 1.092 123.848 122.820 -0.108 0.000 1.898 91 A HA -0.146 4.175 4.320 0.002 0.000 0.216 91 A C 2.191 179.735 177.584 -0.067 0.000 1.181 91 A CA 1.481 53.461 52.037 -0.096 0.000 0.620 91 A CB -0.483 18.468 19.000 -0.083 0.000 0.819 91 A HN 0.380 nan 8.150 nan 0.000 0.442 92 E N 0.150 120.320 120.200 -0.049 0.000 2.031 92 E HA -0.221 4.130 4.350 0.002 0.000 0.193 92 E C 1.940 178.538 176.600 -0.003 0.000 0.994 92 E CA 1.623 58.000 56.400 -0.038 0.000 0.800 92 E CB -0.167 29.521 29.700 -0.019 0.000 0.752 92 E HN 0.562 nan 8.360 nan 0.000 0.447 93 K N -0.426 119.990 120.400 0.028 0.000 2.113 93 K HA -0.146 4.175 4.320 0.002 0.000 0.208 93 K C 2.215 178.872 176.600 0.096 0.000 1.047 93 K CA 1.830 58.161 56.287 0.074 0.000 0.928 93 K CB -0.163 32.401 32.500 0.108 0.000 0.716 93 K HN 0.207 nan 8.250 nan 0.000 0.446 94 T N 1.571 116.166 114.554 0.068 0.000 2.777 94 T HA -0.113 4.238 4.350 0.002 0.000 0.266 94 T C 1.706 176.501 174.700 0.159 0.000 1.040 94 T CA 0.896 63.058 62.100 0.103 0.000 1.141 94 T CB -0.156 68.729 68.868 0.028 0.000 0.868 94 T HN 0.086 nan 8.240 nan 0.000 0.444 95 L N 1.022 122.276 121.223 0.051 0.000 2.027 95 L HA 0.050 4.391 4.340 0.002 0.000 0.206 95 L C 2.124 179.003 176.870 0.013 0.000 1.074 95 L CA 1.693 56.529 54.840 -0.008 0.000 0.745 95 L CB -0.667 41.287 42.059 -0.175 0.000 0.898 95 L HN 0.126 nan 8.230 nan 0.000 0.433 96 M N -0.539 119.076 119.600 0.026 0.000 2.358 96 M HA -0.064 4.417 4.480 0.002 0.000 0.264 96 M C 2.050 178.402 176.300 0.087 0.000 1.064 96 M CA 1.355 56.684 55.300 0.047 0.000 1.093 96 M CB -1.640 30.992 32.600 0.055 0.000 1.401 96 M HN 0.459 nan 8.290 nan 0.000 0.440 97 A N -0.728 122.187 122.820 0.157 0.000 2.238 97 A HA 0.427 4.748 4.320 0.002 0.000 0.208 97 A C 1.639 179.337 177.584 0.190 0.000 1.177 97 A CA 0.858 53.036 52.037 0.234 0.000 0.804 97 A CB -0.608 18.612 19.000 0.367 0.000 0.823 97 A HN 0.623 nan 8.150 nan 0.000 0.482 98 G N -2.005 106.843 108.800 0.080 0.000 2.131 98 G HA2 -0.220 3.741 3.960 0.002 0.000 0.223 98 G HA3 -0.220 3.741 3.960 0.002 0.000 0.223 98 G C -0.163 174.602 174.900 -0.226 0.000 0.990 98 G CA -0.061 44.978 45.100 -0.101 0.000 0.671 98 G HN 0.326 nan 8.290 nan 0.000 0.521 99 F N 1.612 121.585 119.950 0.039 0.000 2.385 99 F HA 0.511 5.039 4.527 0.002 0.000 0.360 99 F C 1.632 177.448 175.800 0.026 0.000 1.122 99 F CA 0.306 58.343 58.000 0.061 0.000 1.090 99 F CB 1.848 40.911 39.000 0.105 0.000 1.150 99 F HN 0.106 nan 8.300 nan 0.000 0.472 100 T N -2.347 112.296 114.554 0.148 0.000 2.990 100 T HA 0.164 4.514 4.350 0.002 0.000 0.249 100 T C 0.514 175.280 174.700 0.111 0.000 1.039 100 T CA 0.146 62.293 62.100 0.078 0.000 1.036 100 T CB 0.134 69.023 68.868 0.035 0.000 0.994 100 T HN 0.387 nan 8.240 nan 0.000 0.489 101 T N 2.517 117.188 114.554 0.196 0.000 2.937 101 T HA 0.654 5.004 4.350 0.002 0.000 0.297 101 T C -0.718 174.179 174.700 0.329 0.000 0.991 101 T CA -0.684 61.552 62.100 0.228 0.000 0.990 101 T CB 1.932 70.967 68.868 0.279 0.000 0.991 101 T HN 0.447 nan 8.240 nan 0.000 0.440 102 V N 1.162 121.172 119.914 0.160 0.000 3.074 102 V HA 0.765 4.886 4.120 0.002 0.000 0.314 102 V C -0.497 175.478 176.094 -0.197 0.000 1.117 102 V CA -1.526 60.838 62.300 0.107 0.000 1.014 102 V CB 2.199 34.055 31.823 0.054 0.000 1.057 102 V HN 0.804 nan 8.190 nan 0.000 0.438 103 R N 2.113 122.458 120.500 -0.259 0.000 2.272 103 R HA 0.413 4.754 4.340 0.002 0.000 0.323 103 R C -0.392 175.740 176.300 -0.280 0.000 1.002 103 R CA -0.289 55.561 56.100 -0.417 0.000 0.900 103 R CB 0.406 30.380 30.300 -0.543 0.000 1.151 103 R HN 0.968 nan 8.270 nan 0.000 0.507 104 N N 1.877 120.426 118.700 -0.252 0.000 2.470 104 N HA 0.015 4.756 4.740 0.002 0.000 0.268 104 N C 0.123 175.467 175.510 -0.277 0.000 1.136 104 N CA 0.010 52.907 53.050 -0.255 0.000 0.961 104 N CB 1.419 39.804 38.487 -0.170 0.000 1.067 104 N HN 0.296 nan 8.380 nan 0.000 0.468 105 V N 1.891 121.561 119.914 -0.408 0.000 3.346 105 V HA 0.516 4.637 4.120 0.002 0.000 0.309 105 V C 0.125 176.124 176.094 -0.157 0.000 1.457 105 V CA 0.390 62.469 62.300 -0.368 0.000 1.069 105 V CB -0.164 31.280 31.823 -0.632 0.000 0.944 105 V HN 0.802 nan 8.190 nan 0.000 0.449 106 G N 0.198 108.982 108.800 -0.027 0.000 2.139 106 G HA2 0.671 4.632 3.960 0.002 0.000 0.315 106 G HA3 0.671 4.632 3.960 0.002 0.000 0.315 106 G C -1.061 173.899 174.900 0.099 0.000 1.599 106 G CA 0.356 45.513 45.100 0.094 0.000 0.960 106 G HN 0.724 nan 8.290 nan 0.000 0.615 107 A N 0.624 123.432 122.820 -0.019 0.000 2.612 107 A HA 1.054 5.375 4.320 0.002 0.000 0.293 107 A C -0.191 177.312 177.584 -0.134 0.000 1.075 107 A CA 0.006 52.009 52.037 -0.057 0.000 0.680 107 A CB 1.298 20.272 19.000 -0.043 0.000 1.279 107 A HN 2.435 nan 8.150 nan 0.000 0.411 108 A N 0.685 123.420 122.820 -0.141 0.000 2.306 108 A HA 0.689 5.010 4.320 0.002 0.000 0.330 108 A C 0.522 177.980 177.584 -0.210 0.000 1.146 108 A CA -0.010 51.915 52.037 -0.188 0.000 0.827 108 A CB 0.025 18.940 19.000 -0.142 0.000 1.178 108 A HN 1.588 nan 8.150 nan 0.000 0.490 109 N N -0.591 117.946 118.700 -0.273 0.000 2.828 109 N HA -0.253 4.488 4.740 0.002 0.000 0.248 109 N C -0.511 174.973 175.510 -0.043 0.000 1.044 109 N CA 1.701 54.649 53.050 -0.169 0.000 0.851 109 N CB -1.950 36.465 38.487 -0.120 0.000 1.136 109 N HN 0.996 nan 8.380 nan 0.000 0.572 110 Y N -3.089 117.175 120.300 -0.060 0.000 4.177 110 Y HA -0.309 4.242 4.550 0.002 0.000 0.227 110 Y C 1.578 177.453 175.900 -0.042 0.000 1.154 110 Y CA 0.854 58.930 58.100 -0.040 0.000 1.887 110 Y CB -2.095 36.342 38.460 -0.039 0.000 1.594 110 Y HN 0.414 nan 8.280 nan 0.000 0.668 111 A N 0.374 123.206 122.820 0.019 0.000 2.015 111 A HA -0.195 4.126 4.320 0.002 0.000 0.219 111 A C 2.066 179.655 177.584 0.008 0.000 1.163 111 A CA 1.625 53.664 52.037 0.002 0.000 0.646 111 A CB -0.347 18.627 19.000 -0.043 0.000 0.806 111 A HN 0.621 nan 8.150 nan 0.000 0.448 112 D N 0.635 121.036 120.400 0.001 0.000 2.117 112 D HA -0.170 4.471 4.640 0.002 0.000 0.197 112 D C 1.891 178.201 176.300 0.017 0.000 0.987 112 D CA 1.884 55.881 54.000 -0.005 0.000 0.829 112 D CB -1.362 39.423 40.800 -0.025 0.000 0.961 112 D HN 0.593 nan 8.370 nan 0.000 0.460 113 V N -0.610 119.343 119.914 0.065 0.000 2.515 113 V HA -0.148 3.973 4.120 0.002 0.000 0.250 113 V C 2.182 178.300 176.094 0.040 0.000 1.058 113 V CA 1.929 64.267 62.300 0.063 0.000 1.064 113 V CB -0.602 31.283 31.823 0.103 0.000 0.675 113 V HN 0.111 nan 8.190 nan 0.000 0.461 114 S N 0.518 116.243 115.700 0.043 0.000 2.355 114 S HA -0.105 4.366 4.470 0.002 0.000 0.222 114 S C 1.952 176.561 174.600 0.015 0.000 1.031 114 S CA 1.670 59.887 58.200 0.030 0.000 0.993 114 S CB -0.291 62.930 63.200 0.035 0.000 0.859 114 S HN 0.538 nan 8.310 nan 0.000 0.453 115 V N 2.220 122.137 119.914 0.006 0.000 2.343 115 V HA -0.168 3.953 4.120 0.002 0.000 0.247 115 V C 2.530 178.615 176.094 -0.015 0.000 1.051 115 V CA 1.832 64.126 62.300 -0.009 0.000 1.036 115 V CB -0.671 31.140 31.823 -0.021 0.000 0.654 115 V HN 0.403 nan 8.190 nan 0.000 0.451 116 R N 0.237 120.728 120.500 -0.014 0.000 2.083 116 R HA -0.212 4.129 4.340 0.002 0.000 0.237 116 R C 2.010 178.304 176.300 -0.009 0.000 1.137 116 R CA 2.337 58.426 56.100 -0.019 0.000 0.951 116 R CB -0.436 29.853 30.300 -0.019 0.000 0.851 116 R HN 0.486 nan 8.270 nan 0.000 0.434 117 D N 0.299 120.699 120.400 0.000 0.000 2.144 117 D HA -0.092 4.549 4.640 0.002 0.000 0.200 117 D C 1.753 178.056 176.300 0.004 0.000 0.978 117 D CA 1.436 55.439 54.000 0.004 0.000 0.833 117 D CB -0.285 40.521 40.800 0.010 0.000 0.961 117 D HN 0.404 nan 8.370 nan 0.000 0.470 118 A N 0.572 123.394 122.820 0.003 0.000 1.933 118 A HA -0.150 4.171 4.320 0.002 0.000 0.218 118 A C 2.331 179.915 177.584 0.001 0.000 1.175 118 A CA 0.927 52.966 52.037 0.003 0.000 0.628 118 A CB -0.699 18.302 19.000 0.001 0.000 0.814 118 A HN 0.196 nan 8.150 nan 0.000 0.444 119 I N -0.768 119.797 120.570 -0.008 0.000 2.179 119 I HA -0.230 3.941 4.170 0.002 0.000 0.242 119 I C 2.628 178.746 176.117 0.002 0.000 1.088 119 I CA 1.609 62.902 61.300 -0.013 0.000 1.357 119 I CB -0.295 37.686 38.000 -0.033 0.000 1.051 119 I HN 0.410 nan 8.210 nan 0.000 0.409 120 E N 1.366 121.567 120.200 0.002 0.000 2.118 120 E HA -0.229 4.122 4.350 0.002 0.000 0.195 120 E C 2.160 178.770 176.600 0.018 0.000 0.992 120 E CA 1.309 57.715 56.400 0.010 0.000 0.804 120 E CB 0.053 29.756 29.700 0.006 0.000 0.741 120 E HN 0.446 nan 8.360 nan 0.000 0.458 121 R N -1.181 119.328 120.500 0.016 0.000 2.299 121 R HA 0.034 4.375 4.340 0.002 0.000 0.197 121 R C 1.322 177.637 176.300 0.025 0.000 0.971 121 R CA 0.536 56.647 56.100 0.019 0.000 1.030 121 R CB 0.187 30.496 30.300 0.014 0.000 0.932 121 R HN 0.268 nan 8.270 nan 0.000 0.477 122 G N 0.364 109.182 108.800 0.031 0.000 2.147 122 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 122 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 122 G C 0.706 175.629 174.900 0.037 0.000 1.005 122 G CA 0.302 45.430 45.100 0.045 0.000 0.713 122 G HN 0.200 nan 8.290 nan 0.000 0.515 123 V N 0.112 120.041 119.914 0.024 0.000 2.453 123 V HA 0.200 4.321 4.120 0.002 0.000 0.247 123 V C 1.597 177.701 176.094 0.016 0.000 1.048 123 V CA 2.123 64.434 62.300 0.017 0.000 1.049 123 V CB -0.486 31.343 31.823 0.010 0.000 0.672 123 V HN 0.830 nan 8.190 nan 0.000 0.457 124 I N -3.241 117.336 120.570 0.012 0.000 3.074 124 I HA 0.599 4.770 4.170 0.002 0.000 0.310 124 I C -1.141 174.975 176.117 -0.002 0.000 1.153 124 I CA -1.068 60.235 61.300 0.004 0.000 0.993 124 I CB 2.070 40.062 38.000 -0.013 0.000 1.237 124 I HN -0.153 nan 8.210 nan 0.000 0.443 125 N N 1.763 120.453 118.700 -0.017 0.000 2.479 125 N HA 0.785 5.526 4.740 0.002 0.000 0.285 125 N C -0.179 175.244 175.510 -0.145 0.000 1.075 125 N CA -0.197 52.797 53.050 -0.093 0.000 0.967 125 N CB 1.767 40.208 38.487 -0.077 0.000 1.137 125 N HN 1.068 nan 8.380 nan 0.000 0.472 126 G N 0.760 109.428 108.800 -0.221 0.000 2.349 126 G HA2 0.304 4.265 3.960 0.002 0.000 0.294 126 G HA3 0.304 4.265 3.960 0.002 0.000 0.294 126 G C -3.311 171.489 174.900 -0.167 0.000 1.380 126 G CA -0.706 44.294 45.100 -0.167 0.000 0.811 126 G HN 0.288 nan 8.290 nan 0.000 0.519 127 P HA 0.316 nan 4.420 nan 0.000 0.276 127 P C 0.032 177.313 177.300 -0.033 0.000 1.252 127 P CA 0.037 63.111 63.100 -0.042 0.000 0.802 127 P CB 0.620 32.338 31.700 0.029 0.000 1.035 128 T N 2.451 117.002 114.554 -0.005 0.000 2.817 128 T HA 0.192 4.543 4.350 0.002 0.000 0.295 128 T C 0.583 175.270 174.700 -0.021 0.000 0.958 128 T CA 0.399 62.496 62.100 -0.005 0.000 1.157 128 T CB -0.608 68.271 68.868 0.019 0.000 0.898 128 T HN 0.243 nan 8.240 nan 0.000 0.536 129 M N 3.976 123.547 119.600 -0.049 0.000 2.264 129 M HA 0.404 4.885 4.480 0.002 0.000 0.352 129 M C -0.350 175.881 176.300 -0.116 0.000 1.173 129 M CA -0.503 54.744 55.300 -0.087 0.000 1.075 129 M CB 1.157 33.709 32.600 -0.079 0.000 1.621 129 M HN 0.293 nan 8.290 nan 0.000 0.457 130 L N 4.474 125.577 121.223 -0.201 0.000 2.280 130 L HA 0.584 4.925 4.340 0.002 0.000 0.287 130 L C -0.414 176.345 176.870 -0.184 0.000 1.023 130 L CA -0.949 53.764 54.840 -0.211 0.000 0.819 130 L CB 1.141 42.989 42.059 -0.351 0.000 1.212 130 L HN 0.523 nan 8.230 nan 0.000 0.420 131 V N 0.163 120.012 119.914 -0.108 0.000 2.769 131 V HA 0.572 4.693 4.120 0.002 0.000 0.312 131 V C 0.603 176.670 176.094 -0.045 0.000 1.058 131 V CA -0.137 62.115 62.300 -0.080 0.000 0.952 131 V CB 1.759 33.558 31.823 -0.039 0.000 1.019 131 V HN 0.800 nan 8.190 nan 0.000 0.445 132 S N 1.125 116.799 115.700 -0.043 0.000 2.506 132 S HA 0.538 5.009 4.470 0.002 0.000 0.219 132 S C 1.211 175.823 174.600 0.021 0.000 1.031 132 S CA 0.663 58.853 58.200 -0.016 0.000 0.911 132 S CB -0.283 62.892 63.200 -0.042 0.000 0.812 132 S HN 2.617 nan 8.310 nan 0.000 0.497 133 G N 1.915 110.720 108.800 0.008 0.000 2.645 133 G HA2 -0.146 3.815 3.960 0.002 0.000 0.239 133 G HA3 -0.146 3.815 3.960 0.002 0.000 0.239 133 G C -3.158 171.661 174.900 -0.135 0.000 1.331 133 G CA -0.582 44.483 45.100 -0.058 0.000 0.890 133 G HN 0.453 nan 8.290 nan 0.000 0.572 134 P HA 0.467 nan 4.420 nan 0.000 0.267 134 P C 0.289 177.565 177.300 -0.041 0.000 1.205 134 P CA 0.788 63.793 63.100 -0.158 0.000 0.765 134 P CB 0.802 32.377 31.700 -0.209 0.000 0.828 135 A N 4.671 127.485 122.820 -0.010 0.000 2.445 135 A HA 0.321 4.642 4.320 0.002 0.000 0.242 135 A C 0.045 177.689 177.584 0.100 0.000 1.075 135 A CA -0.264 51.808 52.037 0.058 0.000 0.777 135 A CB -0.259 18.773 19.000 0.054 0.000 1.013 135 A HN 0.500 nan 8.150 nan 0.000 0.493 136 L N 1.940 123.282 121.223 0.199 0.000 2.307 136 L HA 0.690 5.031 4.340 0.002 0.000 0.282 136 L C 0.682 177.801 176.870 0.416 0.000 1.051 136 L CA -0.225 54.773 54.840 0.263 0.000 0.804 136 L CB 1.105 43.306 42.059 0.236 0.000 1.197 136 L HN 0.849 nan 8.230 nan 0.000 0.431 137 G N 2.215 111.191 108.800 0.293 0.000 2.684 137 G HA2 0.606 4.567 3.960 0.002 0.000 0.290 137 G HA3 0.606 4.567 3.960 0.002 0.000 0.290 137 G C -0.879 173.874 174.900 -0.246 0.000 1.425 137 G CA -0.825 44.310 45.100 0.058 0.000 0.822 137 G HN 0.655 nan 8.290 nan 0.000 0.482 138 I N -1.663 118.539 120.570 -0.614 0.000 2.945 138 I HA 0.539 4.710 4.170 0.002 0.000 0.292 138 I C 0.412 176.405 176.117 -0.206 0.000 1.093 138 I CA -0.528 60.498 61.300 -0.455 0.000 1.336 138 I CB 0.775 38.469 38.000 -0.510 0.000 1.435 138 I HN 0.310 nan 8.210 nan 0.000 0.593 139 T N 3.915 118.387 114.554 -0.137 0.000 2.831 139 T HA 0.279 4.630 4.350 0.002 0.000 0.291 139 T C 1.095 175.745 174.700 -0.082 0.000 0.981 139 T CA 1.214 63.261 62.100 -0.089 0.000 1.174 139 T CB 0.192 69.024 68.868 -0.060 0.000 0.929 139 T HN 1.218 nan 8.240 nan 0.000 0.532 140 G N 2.814 111.574 108.800 -0.066 0.000 2.184 140 G HA2 -0.196 3.765 3.960 0.002 0.000 0.264 140 G HA3 -0.196 3.765 3.960 0.002 0.000 0.264 140 G C 0.592 175.465 174.900 -0.046 0.000 0.975 140 G CA 0.043 45.113 45.100 -0.049 0.000 0.642 140 G HN 1.122 nan 8.290 nan 0.000 0.536 141 G N -1.389 107.371 108.800 -0.066 0.000 2.570 141 G HA2 0.408 4.369 3.960 0.002 0.000 0.276 141 G HA3 0.408 4.369 3.960 0.002 0.000 0.276 141 G C 0.666 175.571 174.900 0.008 0.000 1.346 141 G CA 0.677 45.755 45.100 -0.037 0.000 1.034 141 G HN 0.629 nan 8.290 nan 0.000 0.512 142 H N -1.546 117.498 119.070 -0.044 0.000 2.389 142 H HA -0.086 4.471 4.556 0.002 0.000 0.299 142 H C 2.295 177.566 175.328 -0.094 0.000 1.081 142 H CA 1.967 57.972 56.048 -0.072 0.000 1.345 142 H CB -0.303 29.397 29.762 -0.103 0.000 1.393 142 H HN 0.273 nan 8.280 nan 0.000 0.520 143 c N 0.521 119.027 118.600 -0.156 0.000 2.448 143 c HA 0.006 4.577 4.570 0.002 0.000 0.280 143 c C 1.001 175.016 174.090 -0.125 0.000 1.398 143 c CA 0.128 56.359 56.329 -0.164 0.000 1.774 143 c CB -0.686 41.815 42.510 -0.014 0.000 1.888 143 c HN 0.582 nan 8.230 nan 0.000 0.519 144 D N -0.568 119.775 120.400 -0.094 0.000 2.344 144 D HA 0.096 4.737 4.640 0.002 0.000 0.244 144 D C -0.315 175.979 176.300 -0.010 0.000 1.134 144 D CA 0.070 54.035 54.000 -0.059 0.000 0.930 144 D CB 0.386 41.147 40.800 -0.066 0.000 1.175 144 D HN 0.451 nan 8.370 nan 0.000 0.437 145 H N 1.980 121.027 119.070 -0.038 0.000 2.690 145 H HA 0.327 4.884 4.556 0.002 0.000 0.289 145 H C -0.506 174.856 175.328 0.056 0.000 1.089 145 H CA -0.447 55.623 56.048 0.036 0.000 1.299 145 H CB 0.035 29.923 29.762 0.209 0.000 1.405 145 H HN 0.121 nan 8.280 nan 0.000 0.463 146 N N 5.528 124.068 118.700 -0.267 0.000 2.558 146 N HA 0.073 4.814 4.740 0.002 0.000 0.281 146 N C -0.102 175.233 175.510 -0.292 0.000 1.219 146 N CA 0.070 53.002 53.050 -0.197 0.000 0.942 146 N CB 0.556 38.978 38.487 -0.109 0.000 1.241 146 N HN 0.600 nan 8.380 nan 0.000 0.511 147 L N -0.526 120.370 121.223 -0.545 0.000 2.731 147 L HA 0.352 4.692 4.340 0.002 0.000 0.240 147 L C 0.357 177.103 176.870 -0.206 0.000 1.120 147 L CA 0.412 55.015 54.840 -0.395 0.000 0.913 147 L CB 0.387 42.143 42.059 -0.505 0.000 1.213 147 L HN 0.123 nan 8.230 nan 0.000 0.515 148 L N -0.115 121.027 121.223 -0.136 0.000 2.334 148 L HA 0.453 4.794 4.340 0.002 0.000 0.275 148 L C -1.860 175.030 176.870 0.034 0.000 1.036 148 L CA -1.936 52.842 54.840 -0.104 0.000 0.807 148 L CB 1.011 42.968 42.059 -0.171 0.000 1.231 148 L HN -0.136 nan 8.230 nan 0.000 0.438 149 P HA 0.039 nan 4.420 nan 0.000 0.268 149 P C -2.066 175.379 177.300 0.242 0.000 1.208 149 P CA -0.853 62.368 63.100 0.202 0.000 0.777 149 P CB -0.004 31.873 31.700 0.296 0.000 0.875 150 P HA -0.109 nan 4.420 nan 0.000 0.226 150 P C 0.804 178.168 177.300 0.105 0.000 1.153 150 P CA 1.139 64.307 63.100 0.114 0.000 0.777 150 P CB 0.277 32.014 31.700 0.062 0.000 0.794 151 E N -0.606 119.645 120.200 0.084 0.000 2.153 151 E HA -0.116 4.235 4.350 0.002 0.000 0.194 151 E C 1.561 178.102 176.600 -0.098 0.000 0.988 151 E CA 1.106 57.480 56.400 -0.042 0.000 0.811 151 E CB -0.889 28.725 29.700 -0.143 0.000 0.746 151 E HN 0.311 nan 8.360 nan 0.000 0.466 152 F N 0.189 120.166 119.950 0.045 0.000 2.325 152 F HA 0.021 4.549 4.527 0.001 0.000 0.299 152 F C 0.904 176.762 175.800 0.096 0.000 1.090 152 F CA 0.737 58.778 58.000 0.067 0.000 1.392 152 F CB -0.397 38.648 39.000 0.075 0.000 1.053 152 F HN -0.065 nan 8.300 nan 0.000 0.521 153 N N -0.561 118.289 118.700 0.250 0.000 2.714 153 N HA -0.326 4.415 4.740 0.002 0.000 0.252 153 N C -0.580 175.049 175.510 0.197 0.000 1.014 153 N CA 0.074 53.224 53.050 0.167 0.000 0.735 153 N CB -1.309 37.233 38.487 0.092 0.000 0.924 153 N HN 0.375 nan 8.380 nan 0.000 0.540 154 Y N 0.440 120.819 120.300 0.132 0.000 2.365 154 Y HA 0.509 5.060 4.550 0.002 0.000 0.340 154 Y C -0.190 175.752 175.900 0.070 0.000 1.016 154 Y CA -0.306 57.854 58.100 0.100 0.000 1.196 154 Y CB 0.819 39.341 38.460 0.103 0.000 1.167 154 Y HN 0.087 nan 8.280 nan 0.000 0.509 155 S N 3.975 119.329 115.700 -0.577 0.000 2.503 155 S HA 0.464 4.935 4.470 0.002 0.000 0.301 155 S C -0.622 173.399 174.600 -0.966 0.000 1.087 155 S CA -0.821 57.024 58.200 -0.592 0.000 1.042 155 S CB 1.121 64.166 63.200 -0.257 0.000 1.043 155 S HN 0.841 nan 8.310 nan 0.000 0.489 156 S N 1.388 116.693 115.700 -0.658 0.000 2.634 156 S HA 0.269 4.740 4.470 0.002 0.000 0.261 156 S C 1.035 175.504 174.600 -0.217 0.000 1.271 156 S CA -0.464 57.492 58.200 -0.408 0.000 0.985 156 S CB 0.289 63.413 63.200 -0.125 0.000 0.968 156 S HN 0.804 nan 8.310 nan 0.000 0.568 157 E N 0.721 120.846 120.200 -0.125 0.000 2.118 157 E HA -0.111 4.240 4.350 0.002 0.000 0.195 157 E C 1.647 178.216 176.600 -0.051 0.000 0.992 157 E CA 1.267 57.617 56.400 -0.083 0.000 0.804 157 E CB -0.681 28.958 29.700 -0.100 0.000 0.741 157 E HN 0.887 nan 8.360 nan 0.000 0.458 158 G N -0.180 108.593 108.800 -0.045 0.000 3.233 158 G HA2 0.108 4.069 3.960 0.002 0.000 0.234 158 G HA3 0.108 4.069 3.960 0.002 0.000 0.234 158 G C 0.116 175.036 174.900 0.034 0.000 1.137 158 G CA -0.313 44.791 45.100 0.007 0.000 0.763 158 G HN -0.001 nan 8.290 nan 0.000 0.549 159 V N 2.004 121.912 119.914 -0.011 0.000 2.458 159 V HA 0.262 4.383 4.120 0.002 0.000 0.287 159 V C 0.432 176.545 176.094 0.031 0.000 1.009 159 V CA -0.056 62.237 62.300 -0.011 0.000 1.091 159 V CB 0.335 32.116 31.823 -0.070 0.000 0.960 159 V HN 0.260 nan 8.190 nan 0.000 0.476 160 V N 1.740 121.704 119.914 0.084 0.000 2.876 160 V HA 0.695 4.816 4.120 0.002 0.000 0.312 160 V C -0.375 175.799 176.094 0.133 0.000 1.085 160 V CA -0.710 61.661 62.300 0.119 0.000 0.945 160 V CB 2.565 34.483 31.823 0.158 0.000 1.017 160 V HN 0.678 nan 8.190 nan 0.000 0.428 161 D N 2.004 122.465 120.400 0.102 0.000 2.692 161 D HA 0.288 4.929 4.640 0.002 0.000 0.290 161 D C 0.144 176.497 176.300 0.089 0.000 1.455 161 D CA 0.567 54.615 54.000 0.080 0.000 0.796 161 D CB 1.327 42.142 40.800 0.026 0.000 1.131 161 D HN 0.901 nan 8.370 nan 0.000 0.467 162 S N -0.972 114.788 115.700 0.101 0.000 2.565 162 S HA 0.446 4.917 4.470 0.002 0.000 0.269 162 S C -2.621 171.984 174.600 0.009 0.000 1.153 162 S CA -0.949 57.293 58.200 0.070 0.000 0.835 162 S CB 2.666 65.928 63.200 0.103 0.000 1.122 162 S HN -0.340 nan 8.310 nan 0.000 0.462 163 P HA 0.014 nan 4.420 nan 0.000 0.215 163 P C 0.683 177.796 177.300 -0.312 0.000 1.153 163 P CA 1.282 64.200 63.100 -0.304 0.000 0.853 163 P CB -0.088 31.318 31.700 -0.489 0.000 0.788 164 W N 0.161 121.452 121.300 -0.015 0.000 2.402 164 W HA -0.034 4.627 4.660 0.002 0.000 0.286 164 W C 2.347 178.865 176.519 -0.002 0.000 1.221 164 W CA 0.535 57.874 57.345 -0.010 0.000 1.257 164 W CB -0.615 28.843 29.460 -0.004 0.000 1.120 164 W HN 0.036 nan 8.180 nan 0.000 0.551 165 E N 0.304 120.621 120.200 0.196 0.000 2.077 165 E HA -0.198 4.153 4.350 0.002 0.000 0.193 165 E C 2.354 179.004 176.600 0.083 0.000 0.989 165 E CA 1.289 57.766 56.400 0.129 0.000 0.800 165 E CB -0.375 29.390 29.700 0.107 0.000 0.746 165 E HN 0.239 nan 8.360 nan 0.000 0.452 166 A N 1.230 124.068 122.820 0.029 0.000 1.902 166 A HA -0.195 4.126 4.320 0.002 0.000 0.217 166 A C 2.082 179.635 177.584 -0.051 0.000 1.181 166 A CA 1.412 53.424 52.037 -0.042 0.000 0.623 166 A CB -0.364 18.530 19.000 -0.177 0.000 0.818 166 A HN 0.004 nan 8.150 nan 0.000 0.443 167 R N 0.032 120.504 120.500 -0.048 0.000 2.096 167 R HA -0.162 4.178 4.340 0.002 0.000 0.240 167 R C 2.231 178.577 176.300 0.077 0.000 1.139 167 R CA 2.204 58.310 56.100 0.011 0.000 0.952 167 R CB -0.413 29.941 30.300 0.090 0.000 0.854 167 R HN 0.627 nan 8.270 nan 0.000 0.436 168 K N -0.955 119.509 120.400 0.107 0.000 2.097 168 K HA -0.134 4.187 4.320 0.002 0.000 0.205 168 K C 1.873 178.515 176.600 0.070 0.000 1.050 168 K CA 1.516 57.861 56.287 0.097 0.000 0.938 168 K CB -0.078 32.485 32.500 0.106 0.000 0.718 168 K HN 0.046 nan 8.250 nan 0.000 0.442 169 M N 0.519 120.160 119.600 0.068 0.000 2.229 169 M HA -0.086 4.395 4.480 0.002 0.000 0.264 169 M C 1.615 177.956 176.300 0.067 0.000 1.063 169 M CA 1.183 56.529 55.300 0.076 0.000 1.114 169 M CB 0.048 32.693 32.600 0.075 0.000 1.387 169 M HN -0.040 nan 8.290 nan 0.000 0.420 170 V N 0.150 120.087 119.914 0.038 0.000 2.261 170 V HA -0.309 3.812 4.120 0.002 0.000 0.246 170 V C 2.334 178.423 176.094 -0.008 0.000 1.047 170 V CA 2.127 64.443 62.300 0.027 0.000 1.015 170 V CB -0.733 31.104 31.823 0.022 0.000 0.642 170 V HN 0.448 nan 8.190 nan 0.000 0.446 171 R N -0.040 120.450 120.500 -0.015 0.000 2.105 171 R HA -0.202 4.139 4.340 0.002 0.000 0.239 171 R C 2.445 178.674 176.300 -0.118 0.000 1.135 171 R CA 1.714 57.756 56.100 -0.097 0.000 0.967 171 R CB -0.358 29.930 30.300 -0.020 0.000 0.861 171 R HN 0.460 nan 8.270 nan 0.000 0.442 172 K N 0.384 120.764 120.400 -0.033 0.000 2.103 172 K HA -0.097 4.224 4.320 0.002 0.000 0.204 172 K C 1.569 178.189 176.600 0.034 0.000 1.052 172 K CA 1.222 57.497 56.287 -0.019 0.000 0.945 172 K CB 0.092 32.667 32.500 0.125 0.000 0.722 172 K HN 0.061 nan 8.250 nan 0.000 0.443 173 N N 0.978 119.760 118.700 0.136 0.000 2.120 173 N HA -0.150 4.590 4.740 0.002 0.000 0.188 173 N C 1.724 177.274 175.510 0.068 0.000 1.024 173 N CA 0.905 54.100 53.050 0.242 0.000 0.852 173 N CB -0.196 38.411 38.487 0.200 0.000 1.003 173 N HN 0.187 nan 8.380 nan 0.000 0.424 174 R N 1.360 121.826 120.500 -0.058 0.000 2.081 174 R HA -0.107 4.234 4.340 0.002 0.000 0.235 174 R C 1.996 178.174 176.300 -0.204 0.000 1.131 174 R CA 1.328 57.344 56.100 -0.140 0.000 0.960 174 R CB -0.099 30.035 30.300 -0.275 0.000 0.856 174 R HN 0.206 nan 8.270 nan 0.000 0.436 175 K N -0.308 119.906 120.400 -0.311 0.000 2.063 175 K HA -0.193 4.128 4.320 0.002 0.000 0.208 175 K C 0.969 177.226 176.600 -0.571 0.000 1.048 175 K CA 1.676 57.671 56.287 -0.488 0.000 0.928 175 K CB -0.140 31.945 32.500 -0.692 0.000 0.713 175 K HN 0.319 nan 8.250 nan 0.000 0.442 176 Y N -0.470 119.646 120.300 -0.306 0.000 2.532 176 Y HA 0.215 4.765 4.550 0.001 0.000 0.283 176 Y C 0.951 176.682 175.900 -0.283 0.000 1.181 176 Y CA -0.052 57.766 58.100 -0.470 0.000 1.256 176 Y CB 1.061 38.827 38.460 -1.157 0.000 1.112 176 Y HN 0.384 nan 8.280 nan 0.000 0.521 177 G N 0.227 108.992 108.800 -0.059 0.000 2.141 177 G HA2 -0.147 3.814 3.960 0.002 0.000 0.195 177 G HA3 -0.147 3.814 3.960 0.002 0.000 0.195 177 G C 0.121 175.044 174.900 0.039 0.000 1.012 177 G CA -0.260 44.836 45.100 -0.008 0.000 0.696 177 G HN 0.553 nan 8.290 nan 0.000 0.508 178 A N -0.244 122.618 122.820 0.071 0.000 2.407 178 A HA 0.600 4.921 4.320 0.002 0.000 0.248 178 A C 1.150 178.751 177.584 0.029 0.000 1.082 178 A CA 0.670 52.754 52.037 0.078 0.000 0.785 178 A CB 0.420 19.491 19.000 0.119 0.000 1.020 178 A HN 0.215 nan 8.150 nan 0.000 0.489 179 D N 0.163 120.570 120.400 0.012 0.000 2.201 179 D HA 0.115 4.756 4.640 0.002 0.000 0.209 179 D C 0.812 177.119 176.300 0.012 0.000 0.961 179 D CA 1.295 55.294 54.000 -0.001 0.000 0.861 179 D CB 0.033 40.813 40.800 -0.034 0.000 0.997 179 D HN 0.635 nan 8.370 nan 0.000 0.486 180 L N -2.062 119.165 121.223 0.006 0.000 2.257 180 L HA 0.557 4.898 4.340 0.002 0.000 0.257 180 L C -0.661 176.233 176.870 0.039 0.000 1.033 180 L CA -0.991 53.865 54.840 0.027 0.000 0.835 180 L CB 1.934 43.996 42.059 0.005 0.000 1.398 180 L HN -0.326 nan 8.230 nan 0.000 0.429 184 c N 2.980 121.871 118.600 0.485 0.000 2.373 184 c HA 0.685 5.256 4.570 0.002 0.000 0.354 184 c C 1.400 175.819 174.090 0.549 0.000 1.249 184 c CA 0.458 57.036 56.329 0.416 0.000 1.784 184 c CB -0.173 42.529 42.510 0.320 0.000 2.408 184 c HN 0.978 nan 8.230 nan 0.000 0.542 185 A N 3.019 126.050 122.820 0.351 0.000 2.115 185 A HA 0.297 4.618 4.320 0.002 0.000 0.211 185 A C 1.078 178.812 177.584 0.249 0.000 1.169 185 A CA 0.911 53.177 52.037 0.382 0.000 0.787 185 A CB 0.003 19.127 19.000 0.207 0.000 0.858 185 A HN 0.825 nan 8.150 nan 0.000 0.474 186 T N -4.546 110.130 114.554 0.204 0.000 2.804 186 T HA 0.612 4.963 4.350 0.002 0.000 0.290 186 T C 0.514 175.342 174.700 0.214 0.000 1.099 186 T CA -0.130 62.062 62.100 0.152 0.000 1.011 186 T CB 0.953 69.865 68.868 0.074 0.000 1.291 186 T HN 0.584 nan 8.240 nan 0.000 0.523 187 G N -1.268 107.626 108.800 0.156 0.000 2.651 187 G HA2 0.556 4.517 3.960 0.002 0.000 0.260 187 G HA3 0.556 4.517 3.960 0.002 0.000 0.260 187 G C 0.172 175.157 174.900 0.142 0.000 1.216 187 G CA -0.242 44.946 45.100 0.146 0.000 0.913 187 G HN 1.084 nan 8.290 nan 0.000 0.535 188 G N -2.365 106.400 108.800 -0.058 0.000 2.798 188 G HA2 0.452 4.413 3.960 0.002 0.000 0.286 188 G HA3 0.452 4.413 3.960 0.002 0.000 0.286 188 G C 0.455 175.286 174.900 -0.116 0.000 1.389 188 G CA 0.007 44.944 45.100 -0.272 0.000 0.894 188 G HN 0.556 nan 8.290 nan 0.000 0.488 189 V N 0.666 120.502 119.914 -0.129 0.000 2.346 189 V HA -0.033 4.088 4.120 0.002 0.000 0.244 189 V C 2.613 178.704 176.094 -0.005 0.000 1.037 189 V CA 1.185 63.419 62.300 -0.109 0.000 1.029 189 V CB -0.300 31.416 31.823 -0.177 0.000 0.663 189 V HN 0.534 nan 8.190 nan 0.000 0.454 190 M N 0.634 120.281 119.600 0.078 0.000 2.492 190 M HA 0.092 4.573 4.480 0.002 0.000 0.262 190 M C 1.179 177.511 176.300 0.052 0.000 1.090 190 M CA 0.493 55.831 55.300 0.063 0.000 1.110 190 M CB -0.974 31.660 32.600 0.057 0.000 1.407 190 M HN 0.526 nan 8.290 nan 0.000 0.470 191 S N 0.664 116.440 115.700 0.127 0.000 2.632 191 S HA 0.482 4.953 4.470 0.002 0.000 0.271 191 S C 0.167 174.774 174.600 0.013 0.000 1.260 191 S CA -0.865 57.362 58.200 0.046 0.000 1.010 191 S CB 2.011 65.268 63.200 0.094 0.000 0.965 191 S HN 0.329 nan 8.310 nan 0.000 0.534 192 R N 0.984 121.461 120.500 -0.039 0.000 2.349 192 R HA 0.182 4.523 4.340 0.002 0.000 0.299 192 R C -0.240 176.039 176.300 -0.034 0.000 1.027 192 R CA -0.128 55.944 56.100 -0.048 0.000 0.958 192 R CB 0.074 30.322 30.300 -0.087 0.000 1.047 192 R HN 0.892 nan 8.270 nan 0.000 0.468 193 N N 1.929 120.616 118.700 -0.022 0.000 2.746 193 N HA -0.151 4.590 4.740 0.002 0.000 0.250 193 N C -1.795 173.716 175.510 0.001 0.000 1.055 193 N CA 1.460 54.501 53.050 -0.015 0.000 0.699 193 N CB -0.752 37.720 38.487 -0.025 0.000 0.919 193 N HN 0.789 nan 8.380 nan 0.000 0.548 194 T N -2.043 112.521 114.554 0.018 0.000 2.886 194 T HA 0.437 4.788 4.350 0.002 0.000 0.292 194 T C -0.696 174.021 174.700 0.028 0.000 1.012 194 T CA -0.980 61.142 62.100 0.038 0.000 0.982 194 T CB 2.417 71.340 68.868 0.091 0.000 1.018 194 T HN 0.069 nan 8.240 nan 0.000 0.451 195 D N 2.093 122.510 120.400 0.028 0.000 2.313 195 D HA 0.276 4.917 4.640 0.002 0.000 0.239 195 D C 1.172 177.497 176.300 0.042 0.000 1.142 195 D CA -0.649 53.364 54.000 0.022 0.000 0.847 195 D CB 1.334 42.141 40.800 0.013 0.000 1.082 195 D HN 0.290 nan 8.370 nan 0.000 0.480 196 V N 4.244 124.182 119.914 0.039 0.000 2.469 196 V HA -0.241 3.880 4.120 0.002 0.000 0.251 196 V C 1.511 177.680 176.094 0.125 0.000 1.064 196 V CA 1.797 64.142 62.300 0.074 0.000 1.066 196 V CB -0.500 31.341 31.823 0.030 0.000 0.667 196 V HN 0.599 nan 8.190 nan 0.000 0.461 197 N N -0.584 118.159 118.700 0.072 0.000 2.353 197 N HA 0.263 5.004 4.740 0.002 0.000 0.185 197 N C 0.370 175.903 175.510 0.039 0.000 1.098 197 N CA 0.392 53.469 53.050 0.047 0.000 0.872 197 N CB 0.182 38.637 38.487 -0.054 0.000 0.970 197 N HN 0.452 nan 8.380 nan 0.000 0.467 198 A N 1.028 123.874 122.820 0.044 0.000 2.331 198 A HA 0.217 4.538 4.320 0.002 0.000 0.283 198 A C 0.146 177.768 177.584 0.064 0.000 1.142 198 A CA -0.429 51.633 52.037 0.041 0.000 0.812 198 A CB 0.460 19.477 19.000 0.029 0.000 1.074 198 A HN 0.124 nan 8.150 nan 0.000 0.497 199 K N 2.133 122.573 120.400 0.066 0.000 2.350 199 K HA 0.199 4.520 4.320 0.002 0.000 0.279 199 K C -0.440 176.213 176.600 0.088 0.000 1.027 199 K CA 0.207 56.550 56.287 0.093 0.000 0.969 199 K CB 0.289 32.845 32.500 0.093 0.000 0.954 199 K HN 0.807 nan 8.250 nan 0.000 0.474 200 Q N 2.938 122.810 119.800 0.120 0.000 2.337 200 Q HA 0.417 4.758 4.340 0.002 0.000 0.266 200 Q C -1.337 174.759 176.000 0.159 0.000 1.023 200 Q CA -0.854 54.980 55.803 0.053 0.000 0.829 200 Q CB 1.285 30.024 28.738 0.001 0.000 1.306 200 Q HN 0.539 nan 8.270 nan 0.000 0.449 201 F N -0.788 119.206 119.950 0.073 0.000 2.177 201 F HA -0.226 4.301 4.527 0.000 0.000 0.381 201 F C 0.366 176.177 175.800 0.019 0.000 1.294 201 F CA 0.271 58.290 58.000 0.032 0.000 1.154 201 F CB -0.995 38.017 39.000 0.020 0.000 3.826 201 F HN 0.638 nan 8.300 nan 0.000 0.380 202 T N 0.934 115.625 114.554 0.228 0.000 2.860 202 T HA 0.447 4.798 4.350 0.002 0.000 0.299 202 T C 0.922 175.661 174.700 0.065 0.000 1.045 202 T CA -0.324 61.842 62.100 0.110 0.000 1.071 202 T CB 1.225 70.130 68.868 0.063 0.000 0.985 202 T HN 0.757 nan 8.240 nan 0.000 0.537 203 L N 0.673 121.914 121.223 0.031 0.000 2.046 203 L HA 0.002 4.343 4.340 0.002 0.000 0.208 203 L C 2.749 179.577 176.870 -0.070 0.000 1.077 203 L CA 2.009 56.845 54.840 -0.007 0.000 0.747 203 L CB -0.960 41.102 42.059 0.004 0.000 0.896 203 L HN 0.986 nan 8.230 nan 0.000 0.432 204 E N -0.508 119.652 120.200 -0.067 0.000 2.070 204 E HA -0.300 4.051 4.350 0.002 0.000 0.197 204 E C 2.023 178.510 176.600 -0.188 0.000 1.004 204 E CA 1.855 58.187 56.400 -0.113 0.000 0.805 204 E CB -0.091 29.558 29.700 -0.086 0.000 0.744 204 E HN 0.650 nan 8.360 nan 0.000 0.451 205 E N -0.152 119.947 120.200 -0.169 0.000 2.051 205 E HA -0.203 4.148 4.350 0.002 0.000 0.192 205 E C 2.210 178.494 176.600 -0.527 0.000 0.991 205 E CA 1.433 57.664 56.400 -0.280 0.000 0.799 205 E CB -0.075 29.574 29.700 -0.085 0.000 0.748 205 E HN 0.351 nan 8.360 nan 0.000 0.449 206 M N 0.441 119.746 119.600 -0.492 0.000 2.117 206 M HA -0.194 4.287 4.480 0.002 0.000 0.262 206 M C 2.128 178.165 176.300 -0.439 0.000 1.065 206 M CA 1.482 56.409 55.300 -0.622 0.000 1.114 206 M CB -0.191 32.251 32.600 -0.263 0.000 1.361 206 M HN -0.024 nan 8.290 nan 0.000 0.408 207 K N 0.161 120.393 120.400 -0.280 0.000 2.097 207 K HA -0.068 4.253 4.320 0.002 0.000 0.205 207 K C 2.106 178.548 176.600 -0.263 0.000 1.050 207 K CA 1.345 57.504 56.287 -0.214 0.000 0.938 207 K CB -0.219 32.192 32.500 -0.149 0.000 0.718 207 K HN 0.282 nan 8.250 nan 0.000 0.442 208 A N 1.622 124.248 122.820 -0.324 0.000 1.902 208 A HA -0.149 4.172 4.320 0.002 0.000 0.217 208 A C 2.120 179.506 177.584 -0.329 0.000 1.181 208 A CA 1.242 53.068 52.037 -0.351 0.000 0.623 208 A CB -0.586 18.155 19.000 -0.431 0.000 0.818 208 A HN 0.157 nan 8.150 nan 0.000 0.443 209 I N -0.514 119.805 120.570 -0.420 0.000 2.127 209 I HA -0.252 3.918 4.170 0.002 0.000 0.241 209 I C 2.386 178.327 176.117 -0.294 0.000 1.075 209 I CA 1.439 62.498 61.300 -0.401 0.000 1.334 209 I CB -0.406 37.180 38.000 -0.691 0.000 1.040 209 I HN 0.167 nan 8.210 nan 0.000 0.405 210 V N 0.706 120.428 119.914 -0.319 0.000 2.307 210 V HA -0.329 3.792 4.120 0.002 0.000 0.245 210 V C 2.187 178.060 176.094 -0.369 0.000 1.045 210 V CA 2.394 64.481 62.300 -0.355 0.000 1.024 210 V CB -0.658 30.997 31.823 -0.281 0.000 0.651 210 V HN 0.478 nan 8.190 nan 0.000 0.449 211 D N -0.226 120.039 120.400 -0.225 0.000 2.104 211 D HA -0.247 4.394 4.640 0.002 0.000 0.194 211 D C 2.108 178.353 176.300 -0.091 0.000 0.994 211 D CA 1.676 55.599 54.000 -0.127 0.000 0.830 211 D CB -0.026 40.703 40.800 -0.119 0.000 0.959 211 D HN 0.432 nan 8.370 nan 0.000 0.452 212 E N -0.126 120.014 120.200 -0.100 0.000 2.047 212 E HA -0.079 4.272 4.350 0.002 0.000 0.191 212 E C 1.896 178.538 176.600 0.069 0.000 0.987 212 E CA 1.458 57.847 56.400 -0.018 0.000 0.799 212 E CB -0.605 29.100 29.700 0.007 0.000 0.752 212 E HN 0.311 nan 8.360 nan 0.000 0.449 213 A N -0.086 122.748 122.820 0.024 0.000 1.883 213 A HA -0.237 4.084 4.320 0.002 0.000 0.217 213 A C 2.048 179.730 177.584 0.162 0.000 1.186 213 A CA 1.976 54.066 52.037 0.088 0.000 0.624 213 A CB -1.057 17.945 19.000 0.004 0.000 0.822 213 A HN 0.524 nan 8.150 nan 0.000 0.444 214 H N -1.371 117.715 119.070 0.027 0.000 2.389 214 H HA -0.129 4.428 4.556 0.002 0.000 0.299 214 H C 2.222 177.535 175.328 -0.025 0.000 1.081 214 H CA 1.023 57.077 56.048 0.010 0.000 1.345 214 H CB -0.011 29.751 29.762 -0.000 0.000 1.393 214 H HN 0.662 nan 8.280 nan 0.000 0.520 215 N N 0.454 119.178 118.700 0.040 0.000 2.272 215 N HA -0.178 4.563 4.740 0.002 0.000 0.185 215 N C 1.179 176.553 175.510 -0.227 0.000 1.014 215 N CA 1.150 54.121 53.050 -0.131 0.000 0.870 215 N CB -0.009 38.333 38.487 -0.243 0.000 0.975 215 N HN 0.405 nan 8.380 nan 0.000 0.433 216 H N -1.363 117.738 119.070 0.051 0.000 2.529 216 H HA 0.261 4.818 4.556 0.001 0.000 0.277 216 H C 1.047 176.399 175.328 0.040 0.000 1.004 216 H CA 0.589 56.657 56.048 0.035 0.000 1.167 216 H CB 0.107 29.884 29.762 0.025 0.000 1.445 216 H HN 0.363 nan 8.280 nan 0.000 0.554 217 G N 1.711 110.587 108.800 0.125 0.000 2.198 217 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 217 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 217 G C 0.199 175.167 174.900 0.113 0.000 1.025 217 G CA 0.340 45.495 45.100 0.092 0.000 0.769 217 G HN 0.272 nan 8.290 nan 0.000 0.507 218 M N -0.568 119.131 119.600 0.164 0.000 2.318 218 M HA 0.520 5.001 4.480 0.002 0.000 0.347 218 M C 0.547 176.977 176.300 0.216 0.000 1.175 218 M CA -0.447 54.943 55.300 0.149 0.000 1.075 218 M CB 1.547 34.223 32.600 0.127 0.000 1.614 218 M HN 0.039 nan 8.290 nan 0.000 0.456 219 K N 1.116 121.614 120.400 0.164 0.000 2.098 219 K HA 0.616 4.937 4.320 0.002 0.000 0.257 219 K C -1.123 175.573 176.600 0.159 0.000 0.999 219 K CA -0.556 55.852 56.287 0.201 0.000 0.924 219 K CB 1.411 33.997 32.500 0.144 0.000 1.028 219 K HN 0.437 nan 8.250 nan 0.000 0.466 220 V N 1.747 121.765 119.914 0.172 0.000 2.409 220 V HA 0.513 4.634 4.120 0.002 0.000 0.291 220 V C -0.486 175.658 176.094 0.082 0.000 1.020 220 V CA -1.046 61.325 62.300 0.119 0.000 0.848 220 V CB 1.332 33.219 31.823 0.106 0.000 0.990 220 V HN 0.871 nan 8.190 nan 0.000 0.430 221 A N 3.734 126.572 122.820 0.030 0.000 2.312 221 A HA 0.940 5.261 4.320 0.002 0.000 0.326 221 A C 0.072 177.533 177.584 -0.204 0.000 1.172 221 A CA -0.317 51.694 52.037 -0.042 0.000 0.821 221 A CB 1.327 20.309 19.000 -0.030 0.000 1.166 221 A HN 1.439 nan 8.150 nan 0.000 0.493 222 A N 1.616 124.258 122.820 -0.296 0.000 2.332 222 A HA 0.555 4.876 4.320 0.002 0.000 0.300 222 A C -0.444 176.989 177.584 -0.252 0.000 1.153 222 A CA -0.557 51.124 52.037 -0.594 0.000 0.764 222 A CB -0.011 18.511 19.000 -0.797 0.000 1.174 222 A HN 1.193 nan 8.150 nan 0.000 0.467 223 H N 2.332 121.279 119.070 -0.206 0.000 3.091 223 H HA 0.457 5.014 4.556 0.001 0.000 0.289 223 H C -0.019 175.250 175.328 -0.099 0.000 0.995 223 H CA 1.078 57.110 56.048 -0.027 0.000 1.461 223 H CB 0.412 30.237 29.762 0.106 0.000 1.510 223 H HN 0.838 nan 8.280 nan 0.000 0.546 224 A N 5.977 128.464 122.820 -0.555 0.000 2.497 224 A HA 0.232 4.553 4.320 0.002 0.000 0.280 224 A C -0.453 176.848 177.584 -0.471 0.000 1.065 224 A CA -0.741 51.038 52.037 -0.429 0.000 0.781 224 A CB 0.573 19.472 19.000 -0.168 0.000 1.289 224 A HN 0.944 nan 8.150 nan 0.000 0.415 225 H N 2.442 121.300 119.070 -0.352 0.000 2.320 225 H HA 0.101 4.658 4.556 0.001 0.000 0.309 225 H C 1.717 177.043 175.328 -0.004 0.000 1.057 225 H CA 1.443 57.332 56.048 -0.266 0.000 1.374 225 H CB 0.087 29.678 29.762 -0.285 0.000 1.421 225 H HN 0.735 nan 8.280 nan 0.000 0.532 226 G N 1.074 110.032 108.800 0.264 0.000 2.441 226 G HA2 0.151 4.112 3.960 0.002 0.000 0.243 226 G HA3 0.151 4.112 3.960 0.002 0.000 0.243 226 G C 1.119 176.139 174.900 0.200 0.000 1.281 226 G CA -0.253 45.040 45.100 0.322 0.000 0.854 226 G HN 0.246 nan 8.290 nan 0.000 0.560 227 L N 3.227 124.567 121.223 0.195 0.000 2.046 227 L HA -0.059 4.282 4.340 0.002 0.000 0.208 227 L C 2.427 179.344 176.870 0.079 0.000 1.077 227 L CA 1.613 56.529 54.840 0.125 0.000 0.747 227 L CB -0.411 41.707 42.059 0.098 0.000 0.896 227 L HN 0.646 nan 8.230 nan 0.000 0.432 228 I N -0.900 119.710 120.570 0.066 0.000 2.493 228 I HA -0.142 4.029 4.170 0.002 0.000 0.254 228 I C 2.082 178.241 176.117 0.069 0.000 1.160 228 I CA 1.304 62.638 61.300 0.056 0.000 1.445 228 I CB -0.369 37.657 38.000 0.042 0.000 1.086 228 I HN 0.371 nan 8.210 nan 0.000 0.433 229 G N 0.551 109.399 108.800 0.079 0.000 2.426 229 G HA2 -0.100 3.861 3.960 0.002 0.000 0.214 229 G HA3 -0.100 3.861 3.960 0.002 0.000 0.214 229 G C 1.572 176.516 174.900 0.073 0.000 1.156 229 G CA 0.457 45.612 45.100 0.092 0.000 0.802 229 G HN 0.397 nan 8.290 nan 0.000 0.534 230 I N 0.702 121.301 120.570 0.048 0.000 2.163 230 I HA -0.214 3.957 4.170 0.002 0.000 0.243 230 I C 2.783 178.926 176.117 0.043 0.000 1.085 230 I CA 1.297 62.614 61.300 0.029 0.000 1.347 230 I CB -0.175 37.840 38.000 0.026 0.000 1.044 230 I HN 0.086 nan 8.210 nan 0.000 0.408 231 K N 0.933 121.364 120.400 0.051 0.000 2.044 231 K HA -0.210 4.111 4.320 0.002 0.000 0.210 231 K C 2.294 178.927 176.600 0.056 0.000 1.049 231 K CA 1.759 58.075 56.287 0.048 0.000 0.927 231 K CB -0.375 32.152 32.500 0.045 0.000 0.713 231 K HN 0.362 nan 8.250 nan 0.000 0.443 232 A N 1.553 124.416 122.820 0.071 0.000 1.877 232 A HA -0.105 4.216 4.320 0.002 0.000 0.216 232 A C 2.416 180.062 177.584 0.104 0.000 1.186 232 A CA 1.842 53.930 52.037 0.084 0.000 0.620 232 A CB -0.698 18.367 19.000 0.107 0.000 0.822 232 A HN 0.348 nan 8.150 nan 0.000 0.443 233 A N -0.028 122.866 122.820 0.123 0.000 1.883 233 A HA -0.113 4.208 4.320 0.002 0.000 0.217 233 A C 2.127 179.772 177.584 0.102 0.000 1.186 233 A CA 1.629 53.755 52.037 0.149 0.000 0.624 233 A CB -0.650 18.392 19.000 0.069 0.000 0.822 233 A HN 0.502 nan 8.150 nan 0.000 0.444 234 I N -0.755 119.855 120.570 0.067 0.000 2.226 234 I HA -0.251 3.920 4.170 0.002 0.000 0.245 234 I C 2.535 178.685 176.117 0.056 0.000 1.100 234 I CA 1.804 63.138 61.300 0.056 0.000 1.374 234 I CB -0.222 37.803 38.000 0.043 0.000 1.057 234 I HN 0.317 nan 8.210 nan 0.000 0.413 235 K N 1.033 121.464 120.400 0.052 0.000 2.147 235 K HA -0.150 4.171 4.320 0.002 0.000 0.205 235 K C 2.121 178.742 176.600 0.035 0.000 1.049 235 K CA 1.320 57.631 56.287 0.040 0.000 0.936 235 K CB -0.055 32.466 32.500 0.035 0.000 0.722 235 K HN 0.325 nan 8.250 nan 0.000 0.446 236 A N 0.046 122.893 122.820 0.045 0.000 2.014 236 A HA 0.090 4.411 4.320 0.002 0.000 0.218 236 A C 1.273 178.872 177.584 0.025 0.000 1.163 236 A CA 1.258 53.307 52.037 0.020 0.000 0.652 236 A CB -0.278 18.738 19.000 0.026 0.000 0.808 236 A HN 0.496 nan 8.150 nan 0.000 0.449 237 G N -0.842 107.996 108.800 0.064 0.000 2.181 237 G HA2 0.035 3.996 3.960 0.002 0.000 0.152 237 G HA3 0.035 3.996 3.960 0.002 0.000 0.152 237 G C 0.185 175.168 174.900 0.139 0.000 1.026 237 G CA 0.141 45.300 45.100 0.098 0.000 0.699 237 G HN 1.632 nan 8.290 nan 0.000 0.497 238 V N -2.346 117.640 119.914 0.120 0.000 3.096 238 V HA 0.576 4.697 4.120 0.002 0.000 0.306 238 V C 1.154 177.332 176.094 0.139 0.000 1.088 238 V CA 1.026 63.403 62.300 0.128 0.000 1.129 238 V CB 1.049 32.926 31.823 0.090 0.000 1.014 238 V HN 0.167 nan 8.190 nan 0.000 0.486 239 D N 1.292 121.787 120.400 0.157 0.000 2.271 239 D HA 0.127 4.768 4.640 0.002 0.000 0.206 239 D C 0.684 177.037 176.300 0.088 0.000 0.967 239 D CA 1.322 55.403 54.000 0.135 0.000 0.867 239 D CB 0.151 41.049 40.800 0.163 0.000 0.960 239 D HN 0.937 nan 8.370 nan 0.000 0.509 240 S N -0.602 115.137 115.700 0.065 0.000 2.541 240 S HA 0.567 5.038 4.470 0.002 0.000 0.271 240 S C -1.035 173.558 174.600 -0.012 0.000 1.133 240 S CA -1.025 57.197 58.200 0.036 0.000 0.876 240 S CB 2.017 65.250 63.200 0.055 0.000 1.105 240 S HN -0.148 nan 8.310 nan 0.000 0.470 241 V N 3.022 122.920 119.914 -0.027 0.000 2.347 241 V HA 0.439 4.560 4.120 0.002 0.000 0.280 241 V C -0.233 175.802 176.094 -0.098 0.000 1.021 241 V CA -0.591 61.665 62.300 -0.073 0.000 0.847 241 V CB 1.151 32.938 31.823 -0.060 0.000 0.990 241 V HN 0.883 nan 8.190 nan 0.000 0.444 242 E N 4.364 124.486 120.200 -0.131 0.000 2.366 242 E HA 0.259 4.610 4.350 0.002 0.000 0.266 242 E C 0.870 177.251 176.600 -0.366 0.000 1.051 242 E CA -0.025 56.217 56.400 -0.263 0.000 0.884 242 E CB 0.377 29.973 29.700 -0.173 0.000 1.006 242 E HN 0.820 nan 8.360 nan 0.000 0.417 243 H N 1.391 120.298 119.070 -0.270 0.000 4.955 243 H HA -0.352 4.205 4.556 0.001 0.000 0.059 243 H C 0.832 176.013 175.328 -0.245 0.000 0.580 243 H CA 1.871 57.724 56.048 -0.326 0.000 0.969 243 H CB -1.397 28.009 29.762 -0.593 0.000 0.469 243 H HN 0.751 nan 8.280 nan 0.000 0.792 244 A N 0.503 123.244 122.820 -0.131 0.000 2.704 244 A HA -0.253 4.068 4.320 0.002 0.000 0.299 244 A C 1.739 179.259 177.584 -0.106 0.000 1.507 244 A CA 1.694 53.672 52.037 -0.098 0.000 0.776 244 A CB -1.902 17.065 19.000 -0.054 0.000 1.027 244 A HN 0.668 nan 8.150 nan 0.000 0.475 245 S N -1.521 114.062 115.700 -0.194 0.000 2.402 245 S HA 0.013 4.484 4.470 0.002 0.000 0.229 245 S C 0.620 174.922 174.600 -0.496 0.000 1.021 245 S CA 1.637 59.596 58.200 -0.403 0.000 0.974 245 S CB -0.206 62.630 63.200 -0.607 0.000 0.800 245 S HN 0.756 nan 8.310 nan 0.000 0.484 246 F N 0.814 120.774 119.950 0.017 0.000 2.928 246 F HA 0.487 5.016 4.527 0.003 0.000 0.337 246 F C 0.034 175.839 175.800 0.009 0.000 1.259 246 F CA -1.301 56.703 58.000 0.007 0.000 1.267 246 F CB -0.227 38.774 39.000 0.001 0.000 0.986 246 F HN 0.036 nan 8.300 nan 0.000 0.507 247 I N 2.603 123.242 120.570 0.116 0.000 2.416 247 I HA 0.101 4.272 4.170 0.002 0.000 0.288 247 I C 0.066 176.231 176.117 0.081 0.000 1.051 247 I CA -0.312 61.037 61.300 0.082 0.000 1.375 247 I CB 0.195 38.221 38.000 0.042 0.000 1.407 247 I HN 0.226 nan 8.210 nan 0.000 0.516 248 D N 4.881 125.324 120.400 0.071 0.000 2.478 248 D HA 0.132 4.773 4.640 0.002 0.000 0.263 248 D C 0.487 176.812 176.300 0.041 0.000 1.153 248 D CA -0.435 53.600 54.000 0.058 0.000 1.038 248 D CB 0.637 41.468 40.800 0.051 0.000 1.120 248 D HN 0.412 nan 8.370 nan 0.000 0.564 249 D N -0.128 120.293 120.400 0.035 0.000 2.116 249 D HA -0.187 4.453 4.640 0.002 0.000 0.193 249 D C 1.675 177.988 176.300 0.022 0.000 0.998 249 D CA 1.550 55.565 54.000 0.026 0.000 0.836 249 D CB -0.068 40.745 40.800 0.023 0.000 0.951 249 D HN 0.595 nan 8.370 nan 0.000 0.449 250 E N -0.442 119.772 120.200 0.023 0.000 2.110 250 E HA -0.131 4.220 4.350 0.002 0.000 0.193 250 E C 2.023 178.636 176.600 0.022 0.000 0.988 250 E CA 1.625 58.037 56.400 0.020 0.000 0.804 250 E CB -0.135 29.577 29.700 0.020 0.000 0.745 250 E HN 0.433 nan 8.360 nan 0.000 0.458 251 T N -1.521 113.049 114.554 0.026 0.000 3.057 251 T HA 0.118 4.469 4.350 0.002 0.000 0.254 251 T C 1.889 176.604 174.700 0.025 0.000 1.094 251 T CA -0.088 62.028 62.100 0.028 0.000 1.088 251 T CB -0.118 68.771 68.868 0.034 0.000 0.934 251 T HN -0.001 nan 8.240 nan 0.000 0.497 252 I N 2.059 122.643 120.570 0.023 0.000 2.226 252 I HA -0.125 4.046 4.170 0.002 0.000 0.245 252 I C 2.074 178.199 176.117 0.013 0.000 1.100 252 I CA 1.369 62.679 61.300 0.017 0.000 1.374 252 I CB -0.241 37.768 38.000 0.015 0.000 1.057 252 I HN 0.145 nan 8.210 nan 0.000 0.413 253 D N 0.341 120.748 120.400 0.013 0.000 2.178 253 D HA -0.160 4.481 4.640 0.002 0.000 0.202 253 D C 2.249 178.557 176.300 0.014 0.000 0.974 253 D CA 1.240 55.246 54.000 0.010 0.000 0.841 253 D CB -0.167 40.639 40.800 0.009 0.000 0.953 253 D HN 0.307 nan 8.370 nan 0.000 0.478 254 M N 0.418 120.028 119.600 0.018 0.000 2.117 254 M HA -0.133 4.348 4.480 0.002 0.000 0.262 254 M C 2.231 178.545 176.300 0.022 0.000 1.065 254 M CA 1.422 56.734 55.300 0.021 0.000 1.114 254 M CB -0.087 32.528 32.600 0.024 0.000 1.361 254 M HN 0.005 nan 8.290 nan 0.000 0.408 255 A N 0.404 123.237 122.820 0.022 0.000 1.902 255 A HA -0.144 4.177 4.320 0.002 0.000 0.217 255 A C 2.007 179.604 177.584 0.021 0.000 1.181 255 A CA 1.475 53.526 52.037 0.024 0.000 0.623 255 A CB -0.877 18.137 19.000 0.022 0.000 0.818 255 A HN 0.456 nan 8.150 nan 0.000 0.443 256 I N -0.557 120.022 120.570 0.016 0.000 2.179 256 I HA -0.263 3.908 4.170 0.002 0.000 0.242 256 I C 2.539 178.664 176.117 0.013 0.000 1.088 256 I CA 1.823 63.130 61.300 0.012 0.000 1.357 256 I CB -0.207 37.795 38.000 0.004 0.000 1.051 256 I HN 0.322 nan 8.210 nan 0.000 0.409 257 K N 0.680 121.089 120.400 0.014 0.000 2.147 257 K HA -0.161 4.160 4.320 0.002 0.000 0.205 257 K C 1.379 177.990 176.600 0.018 0.000 1.049 257 K CA 1.342 57.637 56.287 0.014 0.000 0.936 257 K CB 0.020 32.528 32.500 0.014 0.000 0.722 257 K HN 0.348 nan 8.250 nan 0.000 0.446 258 N N 0.808 119.521 118.700 0.023 0.000 2.236 258 N HA -0.014 4.727 4.740 0.002 0.000 0.196 258 N C -0.408 175.120 175.510 0.031 0.000 1.114 258 N CA 0.120 53.187 53.050 0.028 0.000 0.859 258 N CB 0.457 38.966 38.487 0.036 0.000 0.982 258 N HN 0.164 nan 8.380 nan 0.000 0.493 259 N N 0.758 119.474 118.700 0.027 0.000 2.741 259 N HA -0.124 4.617 4.740 0.002 0.000 0.250 259 N C -0.943 174.589 175.510 0.037 0.000 1.115 259 N CA 0.795 53.862 53.050 0.028 0.000 0.724 259 N CB -1.596 36.905 38.487 0.024 0.000 1.090 259 N HN 0.147 nan 8.380 nan 0.000 0.558 260 T N 0.510 115.087 114.554 0.039 0.000 2.752 260 T HA 0.313 4.664 4.350 0.002 0.000 0.295 260 T C 0.953 175.676 174.700 0.039 0.000 0.923 260 T CA -0.397 61.729 62.100 0.043 0.000 1.112 260 T CB 1.531 70.424 68.868 0.041 0.000 0.884 260 T HN -0.061 nan 8.240 nan 0.000 0.525 261 V N 4.734 124.675 119.914 0.045 0.000 2.715 261 V HA 0.139 4.260 4.120 0.002 0.000 0.299 261 V C 0.159 176.274 176.094 0.035 0.000 1.054 261 V CA -0.588 61.739 62.300 0.045 0.000 1.077 261 V CB 0.713 32.570 31.823 0.057 0.000 0.972 261 V HN 0.576 nan 8.190 nan 0.000 0.484 262 L N 4.199 125.445 121.223 0.037 0.000 2.277 262 L HA 0.343 4.684 4.340 0.002 0.000 0.284 262 L C 0.429 177.316 176.870 0.029 0.000 1.028 262 L CA 0.524 55.379 54.840 0.024 0.000 0.835 262 L CB 1.177 43.256 42.059 0.033 0.000 1.215 262 L HN 0.664 nan 8.230 nan 0.000 0.425 263 S N 5.697 121.391 115.700 -0.010 0.000 2.473 263 S HA 0.545 5.016 4.470 0.002 0.000 0.312 263 S C -0.134 174.386 174.600 -0.134 0.000 1.087 263 S CA -0.525 57.656 58.200 -0.032 0.000 1.077 263 S CB -0.315 62.883 63.200 -0.004 0.000 1.065 263 S HN 0.479 nan 8.310 nan 0.000 0.510 264 M N 4.203 123.748 119.600 -0.092 0.000 2.205 264 M HA 0.327 4.808 4.480 0.002 0.000 0.344 264 M C -0.792 175.349 176.300 -0.265 0.000 1.085 264 M CA -0.826 54.388 55.300 -0.143 0.000 1.001 264 M CB 1.540 34.157 32.600 0.029 0.000 1.626 264 M HN 0.470 nan 8.290 nan 0.000 0.442 265 D N 4.588 124.808 120.400 -0.300 0.000 2.518 265 D HA 0.179 4.820 4.640 0.002 0.000 0.230 265 D C 0.909 177.024 176.300 -0.309 0.000 1.138 265 D CA -0.425 53.386 54.000 -0.315 0.000 0.964 265 D CB -0.107 40.526 40.800 -0.279 0.000 1.011 265 D HN 0.749 nan 8.370 nan 0.000 0.517 266 I N -2.492 117.832 120.570 -0.411 0.000 2.617 266 I HA 0.024 4.195 4.170 0.002 0.000 0.256 266 I C 1.740 177.627 176.117 -0.382 0.000 1.167 266 I CA 0.088 61.126 61.300 -0.438 0.000 1.469 266 I CB -0.373 37.234 38.000 -0.656 0.000 1.098 266 I HN 0.082 nan 8.210 nan 0.000 0.436 267 F N 2.011 121.584 119.950 -0.630 0.000 2.128 267 F HA -0.047 4.481 4.527 0.002 0.000 0.295 267 F C 2.304 177.728 175.800 -0.627 0.000 1.100 267 F CA 1.530 58.953 58.000 -0.961 0.000 1.260 267 F CB -0.653 37.713 39.000 -1.056 0.000 1.009 267 F HN -0.105 nan 8.300 nan 0.000 0.476 268 V N -0.227 119.206 119.914 -0.802 0.000 2.568 268 V HA -0.264 3.857 4.120 0.002 0.000 0.253 268 V C 2.594 178.415 176.094 -0.455 0.000 1.072 268 V CA 2.255 64.120 62.300 -0.726 0.000 1.084 268 V CB -0.830 30.878 31.823 -0.193 0.000 0.676 268 V HN 0.621 nan 8.190 nan 0.000 0.469 269 S N -0.337 115.149 115.700 -0.358 0.000 2.400 269 S HA -0.236 4.235 4.470 0.002 0.000 0.232 269 S C 1.623 176.102 174.600 -0.201 0.000 1.025 269 S CA 2.082 60.146 58.200 -0.227 0.000 0.993 269 S CB -0.468 62.615 63.200 -0.195 0.000 0.808 269 S HN 0.781 nan 8.310 nan 0.000 0.478 270 D N -0.753 119.489 120.400 -0.263 0.000 2.183 270 D HA -0.003 4.638 4.640 0.002 0.000 0.203 270 D C 1.435 177.633 176.300 -0.169 0.000 0.969 270 D CA 0.772 54.683 54.000 -0.149 0.000 0.842 270 D CB -0.313 40.476 40.800 -0.019 0.000 0.957 270 D HN 0.625 nan 8.370 nan 0.000 0.484 271 Y N 0.932 120.976 120.300 -0.427 0.000 2.220 271 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 271 Y C 1.982 177.780 175.900 -0.171 0.000 1.129 271 Y CA 1.283 59.205 58.100 -0.297 0.000 1.161 271 Y CB -0.156 38.078 38.460 -0.376 0.000 0.997 271 Y HN -0.105 nan 8.280 nan 0.000 0.522 272 I N -0.166 120.354 120.570 -0.083 0.000 2.179 272 I HA -0.324 3.847 4.170 0.002 0.000 0.242 272 I C 2.172 178.194 176.117 -0.158 0.000 1.088 272 I CA 1.443 62.683 61.300 -0.099 0.000 1.357 272 I CB -0.443 37.534 38.000 -0.040 0.000 1.051 272 I HN 0.235 nan 8.210 nan 0.000 0.409 273 L N 0.105 121.248 121.223 -0.133 0.000 2.156 273 L HA -0.033 4.308 4.340 0.002 0.000 0.208 273 L C 2.356 179.153 176.870 -0.120 0.000 1.095 273 L CA 1.157 55.932 54.840 -0.108 0.000 0.770 273 L CB -0.889 41.123 42.059 -0.077 0.000 0.914 273 L HN 0.306 nan 8.230 nan 0.000 0.439 274 G N -0.646 108.062 108.800 -0.153 0.000 2.682 274 G HA2 -0.077 3.884 3.960 0.002 0.000 0.221 274 G HA3 -0.077 3.884 3.960 0.002 0.000 0.221 274 G C 1.272 176.040 174.900 -0.219 0.000 1.386 274 G CA -0.098 44.914 45.100 -0.146 0.000 0.909 274 G HN 0.137 nan 8.290 nan 0.000 0.558 275 E N 0.862 120.850 120.200 -0.353 0.000 2.150 275 E HA -0.054 4.297 4.350 0.002 0.000 0.193 275 E C 2.571 178.857 176.600 -0.524 0.000 0.985 275 E CA 1.008 57.143 56.400 -0.441 0.000 0.814 275 E CB -0.379 28.975 29.700 -0.577 0.000 0.752 275 E HN 0.379 nan 8.360 nan 0.000 0.466 276 G N 1.083 109.482 108.800 -0.668 0.000 2.511 276 G HA2 -0.011 3.950 3.960 0.002 0.000 0.217 276 G HA3 -0.011 3.950 3.960 0.002 0.000 0.217 276 G C 1.700 176.477 174.900 -0.205 0.000 1.133 276 G CA 0.592 45.434 45.100 -0.429 0.000 0.792 276 G HN 0.323 nan 8.290 nan 0.000 0.539 277 A N 0.519 123.229 122.820 -0.184 0.000 1.972 277 A HA 0.031 4.352 4.320 0.002 0.000 0.219 277 A C 2.115 179.644 177.584 -0.091 0.000 1.169 277 A CA 1.903 53.870 52.037 -0.115 0.000 0.635 277 A CB -0.207 18.732 19.000 -0.101 0.000 0.810 277 A HN 0.359 nan 8.150 nan 0.000 0.446 278 K N -1.216 119.124 120.400 -0.099 0.000 2.354 278 K HA 0.356 4.677 4.320 0.002 0.000 0.194 278 K C 1.707 178.270 176.600 -0.063 0.000 1.038 278 K CA 0.597 56.842 56.287 -0.070 0.000 1.052 278 K CB 0.038 32.502 32.500 -0.060 0.000 0.861 278 K HN 0.350 nan 8.250 nan 0.000 0.535 279 A N 0.259 123.029 122.820 -0.083 0.000 2.066 279 A HA 0.130 4.451 4.320 0.002 0.000 0.218 279 A C 1.313 178.875 177.584 -0.037 0.000 1.157 279 A CA 1.266 53.271 52.037 -0.054 0.000 0.670 279 A CB -0.152 18.814 19.000 -0.058 0.000 0.804 279 A HN 0.429 nan 8.150 nan 0.000 0.453 280 G N -1.548 107.226 108.800 -0.045 0.000 2.200 280 G HA2 -0.065 3.896 3.960 0.002 0.000 0.145 280 G HA3 -0.065 3.896 3.960 0.002 0.000 0.145 280 G C -0.024 174.853 174.900 -0.039 0.000 1.021 280 G CA -0.197 44.880 45.100 -0.037 0.000 0.720 280 G HN 0.286 nan 8.290 nan 0.000 0.494 281 I N 1.848 122.391 120.570 -0.043 0.000 2.496 281 I HA 0.258 4.429 4.170 0.002 0.000 0.285 281 I C 1.336 177.427 176.117 -0.044 0.000 1.080 281 I CA -0.505 60.770 61.300 -0.041 0.000 1.404 281 I CB 0.614 38.589 38.000 -0.041 0.000 1.403 281 I HN 0.047 nan 8.210 nan 0.000 0.539 282 R N 3.868 124.344 120.500 -0.040 0.000 2.734 282 R HA -0.031 4.310 4.340 0.002 0.000 0.266 282 R C 1.149 177.424 176.300 -0.040 0.000 1.044 282 R CA -0.410 55.666 56.100 -0.040 0.000 1.128 282 R CB 0.526 30.802 30.300 -0.040 0.000 1.010 282 R HN 0.536 nan 8.270 nan 0.000 0.461 283 E N 1.791 121.968 120.200 -0.037 0.000 2.118 283 E HA -0.236 4.115 4.350 0.002 0.000 0.195 283 E C 1.499 178.077 176.600 -0.036 0.000 0.992 283 E CA 1.413 57.792 56.400 -0.036 0.000 0.804 283 E CB 0.030 29.712 29.700 -0.031 0.000 0.741 283 E HN 0.582 nan 8.360 nan 0.000 0.458 284 E N -0.268 119.911 120.200 -0.035 0.000 2.153 284 E HA -0.109 4.242 4.350 0.002 0.000 0.194 284 E C 1.859 178.436 176.600 -0.037 0.000 0.988 284 E CA 1.022 57.402 56.400 -0.033 0.000 0.811 284 E CB 0.139 29.821 29.700 -0.031 0.000 0.746 284 E HN 0.049 nan 8.360 nan 0.000 0.466 285 S N 0.439 116.116 115.700 -0.039 0.000 2.387 285 S HA -0.025 4.446 4.470 0.002 0.000 0.226 285 S C 1.928 176.495 174.600 -0.055 0.000 1.026 285 S CA 0.489 58.663 58.200 -0.043 0.000 0.972 285 S CB -0.044 63.134 63.200 -0.037 0.000 0.814 285 S HN 0.256 nan 8.310 nan 0.000 0.477 286 L N 1.589 122.781 121.223 -0.052 0.000 2.141 286 L HA -0.083 4.258 4.340 0.002 0.000 0.209 286 L C 2.061 178.899 176.870 -0.054 0.000 1.094 286 L CA 0.768 55.573 54.840 -0.057 0.000 0.763 286 L CB -0.619 41.407 42.059 -0.054 0.000 0.908 286 L HN 0.224 nan 8.230 nan 0.000 0.437 287 N N 0.349 119.021 118.700 -0.047 0.000 2.188 287 N HA -0.135 4.606 4.740 0.002 0.000 0.184 287 N C 1.722 177.204 175.510 -0.046 0.000 1.018 287 N CA 1.127 54.152 53.050 -0.041 0.000 0.858 287 N CB -0.053 38.413 38.487 -0.034 0.000 0.989 287 N HN 0.291 nan 8.380 nan 0.000 0.426 288 K N 0.288 120.653 120.400 -0.058 0.000 2.288 288 K HA -0.059 4.262 4.320 0.002 0.000 0.201 288 K C 1.473 178.005 176.600 -0.113 0.000 1.048 288 K CA 0.534 56.776 56.287 -0.076 0.000 0.956 288 K CB 0.153 32.603 32.500 -0.083 0.000 0.746 288 K HN 0.035 nan 8.250 nan 0.000 0.461 289 E N 1.416 121.552 120.200 -0.107 0.000 2.107 289 E HA -0.095 4.256 4.350 0.002 0.000 0.191 289 E C 1.611 178.153 176.600 -0.098 0.000 0.982 289 E CA 1.251 57.577 56.400 -0.125 0.000 0.809 289 E CB 0.137 29.775 29.700 -0.104 0.000 0.756 289 E HN 0.113 nan 8.360 nan 0.000 0.459 290 R N -0.589 119.872 120.500 -0.064 0.000 2.148 290 R HA -0.030 4.311 4.340 0.002 0.000 0.223 290 R C 1.955 178.247 176.300 -0.013 0.000 1.088 290 R CA 0.726 56.803 56.100 -0.038 0.000 0.985 290 R CB -0.142 30.140 30.300 -0.029 0.000 0.880 290 R HN 0.167 nan 8.270 nan 0.000 0.451 291 L N -0.485 120.736 121.223 -0.004 0.000 2.156 291 L HA -0.094 4.247 4.340 0.002 0.000 0.208 291 L C 1.962 178.929 176.870 0.161 0.000 1.095 291 L CA 1.251 56.133 54.840 0.070 0.000 0.770 291 L CB 0.025 42.123 42.059 0.065 0.000 0.914 291 L HN -0.049 nan 8.230 nan 0.000 0.439 292 V N -1.587 118.313 119.914 -0.022 0.000 2.581 292 V HA 0.112 4.233 4.120 0.002 0.000 0.240 292 V C 2.357 178.316 176.094 -0.225 0.000 1.054 292 V CA 1.157 63.321 62.300 -0.227 0.000 1.076 292 V CB -0.659 30.891 31.823 -0.455 0.000 0.748 292 V HN 0.442 nan 8.190 nan 0.000 0.474 293 G N 0.382 109.083 108.800 -0.164 0.000 2.587 293 G HA2 -0.376 3.584 3.960 0.002 0.000 0.217 293 G HA3 -0.376 3.584 3.960 0.002 0.000 0.217 293 G C 1.580 176.387 174.900 -0.154 0.000 1.240 293 G CA 1.526 46.531 45.100 -0.159 0.000 0.794 293 G HN 0.463 nan 8.290 nan 0.000 0.580 294 K N 0.325 120.675 120.400 -0.082 0.000 2.097 294 K HA -0.107 4.213 4.320 0.002 0.000 0.206 294 K C 2.447 179.000 176.600 -0.080 0.000 1.049 294 K CA 1.683 57.939 56.287 -0.052 0.000 0.933 294 K CB -0.157 32.359 32.500 0.026 0.000 0.717 294 K HN 0.246 nan 8.250 nan 0.000 0.442 295 K N 0.760 121.139 120.400 -0.035 0.000 2.217 295 K HA -0.123 4.198 4.320 0.002 0.000 0.202 295 K C 2.167 178.713 176.600 -0.090 0.000 1.051 295 K CA 1.099 57.395 56.287 0.015 0.000 0.952 295 K CB 0.078 32.699 32.500 0.200 0.000 0.736 295 K HN 0.226 nan 8.250 nan 0.000 0.453 296 Q N 0.337 120.012 119.800 -0.210 0.000 2.079 296 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 296 Q C 1.702 177.557 176.000 -0.242 0.000 0.974 296 Q CA 1.402 57.060 55.803 -0.241 0.000 0.840 296 Q CB 0.121 28.696 28.738 -0.272 0.000 0.898 296 Q HN 0.310 nan 8.270 nan 0.000 0.430 297 R N 0.060 120.286 120.500 -0.457 0.000 2.115 297 R HA -0.079 4.262 4.340 0.002 0.000 0.226 297 R C 2.055 178.018 176.300 -0.561 0.000 1.100 297 R CA 1.284 56.888 56.100 -0.827 0.000 0.980 297 R CB -0.168 29.042 30.300 -1.816 0.000 0.875 297 R HN 0.350 nan 8.270 nan 0.000 0.445 298 E N 0.936 120.945 120.200 -0.318 0.000 2.077 298 E HA -0.128 4.223 4.350 0.002 0.000 0.193 298 E C 1.665 178.333 176.600 0.114 0.000 0.989 298 E CA 0.930 57.379 56.400 0.081 0.000 0.800 298 E CB -0.046 29.725 29.700 0.118 0.000 0.746 298 E HN 0.311 nan 8.360 nan 0.000 0.452 299 N N 0.311 119.042 118.700 0.052 0.000 2.270 299 N HA -0.119 4.622 4.740 0.002 0.000 0.181 299 N C 1.575 177.145 175.510 0.100 0.000 1.016 299 N CA 0.587 53.680 53.050 0.071 0.000 0.870 299 N CB -0.218 38.295 38.487 0.043 0.000 0.979 299 N HN 0.133 nan 8.380 nan 0.000 0.431 300 F N 1.580 121.500 119.950 -0.050 0.000 2.102 300 F HA -0.096 4.432 4.527 0.001 0.000 0.298 300 F C 2.455 178.314 175.800 0.098 0.000 1.105 300 F CA 1.221 59.213 58.000 -0.013 0.000 1.239 300 F CB -0.289 38.652 39.000 -0.099 0.000 0.991 300 F HN -0.088 nan 8.300 nan 0.000 0.474 301 M N 0.390 120.094 119.600 0.174 0.000 2.086 301 M HA -0.248 4.233 4.480 0.002 0.000 0.261 301 M C 2.066 178.413 176.300 0.078 0.000 1.067 301 M CA 2.276 57.677 55.300 0.168 0.000 1.116 301 M CB -0.515 32.341 32.600 0.428 0.000 1.348 301 M HN 0.315 nan 8.290 nan 0.000 0.407 302 N N 0.425 119.177 118.700 0.086 0.000 2.166 302 N HA -0.077 4.664 4.740 0.002 0.000 0.186 302 N C 1.506 177.021 175.510 0.008 0.000 1.019 302 N CA 1.935 55.016 53.050 0.052 0.000 0.856 302 N CB -0.208 38.319 38.487 0.065 0.000 0.993 302 N HN 0.430 nan 8.380 nan 0.000 0.426 303 A N -0.882 121.932 122.820 -0.010 0.000 1.929 303 A HA -0.121 4.200 4.320 0.002 0.000 0.216 303 A C 2.138 179.694 177.584 -0.047 0.000 1.176 303 A CA 1.643 53.664 52.037 -0.026 0.000 0.628 303 A CB -1.040 17.949 19.000 -0.018 0.000 0.816 303 A HN 0.600 nan 8.150 nan 0.000 0.444 304 H N -0.466 118.477 119.070 -0.212 0.000 2.326 304 H HA -0.062 4.495 4.556 0.001 0.000 0.301 304 H C 2.218 177.485 175.328 -0.103 0.000 1.081 304 H CA 2.011 57.934 56.048 -0.209 0.000 1.334 304 H CB -0.083 29.471 29.762 -0.347 0.000 1.385 304 H HN 0.254 nan 8.280 nan 0.000 0.504 305 R N 0.665 121.054 120.500 -0.185 0.000 2.083 305 R HA 0.004 4.345 4.340 0.002 0.000 0.237 305 R C 2.470 178.679 176.300 -0.151 0.000 1.137 305 R CA 1.583 57.569 56.100 -0.191 0.000 0.951 305 R CB -0.367 29.899 30.300 -0.058 0.000 0.851 305 R HN 0.378 nan 8.270 nan 0.000 0.434 306 R N -1.354 119.092 120.500 -0.090 0.000 2.237 306 R HA 0.024 4.365 4.340 0.002 0.000 0.219 306 R C 0.650 176.907 176.300 -0.071 0.000 1.080 306 R CA 0.965 57.029 56.100 -0.060 0.000 0.995 306 R CB 0.086 30.369 30.300 -0.029 0.000 0.875 306 R HN 0.482 nan 8.270 nan 0.000 0.462 307 G N -0.399 108.337 108.800 -0.106 0.000 2.141 307 G HA2 -0.188 3.773 3.960 0.002 0.000 0.164 307 G HA3 -0.188 3.773 3.960 0.002 0.000 0.164 307 G C -0.102 174.772 174.900 -0.044 0.000 1.009 307 G CA -0.195 44.848 45.100 -0.094 0.000 0.677 307 G HN 0.460 nan 8.290 nan 0.000 0.508 308 A N 0.084 122.887 122.820 -0.029 0.000 2.354 308 A HA 0.761 5.082 4.320 0.002 0.000 0.269 308 A C 0.640 178.242 177.584 0.030 0.000 1.109 308 A CA -0.410 51.629 52.037 0.003 0.000 0.800 308 A CB 0.344 19.346 19.000 0.004 0.000 1.045 308 A HN 0.835 nan 8.150 nan 0.000 0.489 309 I N 2.454 123.046 120.570 0.037 0.000 2.587 309 I HA 0.090 4.261 4.170 0.002 0.000 0.284 309 I C -0.275 175.880 176.117 0.063 0.000 1.134 309 I CA 0.914 62.246 61.300 0.054 0.000 1.410 309 I CB -0.020 38.007 38.000 0.045 0.000 1.392 309 I HN 0.397 nan 8.210 nan 0.000 0.545 310 I N 6.229 126.851 120.570 0.086 0.000 2.418 310 I HA 0.300 4.471 4.170 0.002 0.000 0.287 310 I C 0.332 176.528 176.117 0.132 0.000 1.008 310 I CA -0.451 60.913 61.300 0.108 0.000 1.104 310 I CB 1.930 39.998 38.000 0.113 0.000 1.264 310 I HN 0.593 nan 8.210 nan 0.000 0.438 311 T N 1.833 116.459 114.554 0.121 0.000 2.944 311 T HA 0.433 4.784 4.350 0.002 0.000 0.284 311 T C -0.419 174.386 174.700 0.175 0.000 1.010 311 T CA -0.571 61.611 62.100 0.136 0.000 1.025 311 T CB 1.553 70.474 68.868 0.089 0.000 1.079 311 T HN 0.258 nan 8.240 nan 0.000 0.516 312 F N 1.768 121.747 119.950 0.048 0.000 2.464 312 F HA 0.535 5.063 4.527 0.002 0.000 0.353 312 F C 0.560 176.377 175.800 0.028 0.000 1.191 312 F CA -0.259 57.751 58.000 0.016 0.000 1.147 312 F CB -0.494 38.521 39.000 0.025 0.000 1.294 312 F HN 0.865 nan 8.300 nan 0.000 0.583 313 G N 2.796 111.433 108.800 -0.271 0.000 2.590 313 G HA2 0.405 4.366 3.960 0.002 0.000 0.310 313 G HA3 0.405 4.366 3.960 0.002 0.000 0.310 313 G C 0.231 174.891 174.900 -0.400 0.000 1.347 313 G CA -0.163 44.811 45.100 -0.211 0.000 0.963 313 G HN 0.585 nan 8.290 nan 0.000 0.494 314 T N -1.290 113.087 114.554 -0.294 0.000 2.971 314 T HA 0.161 4.512 4.350 0.002 0.000 0.252 314 T C 0.709 175.437 174.700 0.048 0.000 1.022 314 T CA 0.763 62.755 62.100 -0.180 0.000 0.980 314 T CB 0.180 69.037 68.868 -0.019 0.000 1.044 314 T HN 0.510 nan 8.240 nan 0.000 0.501 315 D N 1.700 122.099 120.400 -0.002 0.000 2.716 315 D HA -0.125 4.516 4.640 0.002 0.000 0.239 315 D C 0.138 176.391 176.300 -0.078 0.000 1.125 315 D CA 0.733 54.801 54.000 0.114 0.000 0.681 315 D CB -1.445 39.393 40.800 0.064 0.000 1.070 315 D HN 0.875 nan 8.370 nan 0.000 0.432 316 A N -0.284 122.335 122.820 -0.336 0.000 2.488 316 A HA 0.579 4.900 4.320 0.002 0.000 0.249 316 A C 1.681 178.821 177.584 -0.740 0.000 1.083 316 A CA 1.300 52.700 52.037 -1.062 0.000 0.768 316 A CB 0.791 19.291 19.000 -0.832 0.000 1.017 316 A HN 1.085 nan 8.150 nan 0.000 0.496 317 G N 1.284 109.443 108.800 -1.070 0.000 3.465 317 G HA2 -0.195 3.766 3.960 0.002 0.000 0.196 317 G HA3 -0.195 3.766 3.960 0.002 0.000 0.196 317 G C 1.015 175.662 174.900 -0.422 0.000 1.170 317 G CA 0.234 45.021 45.100 -0.522 0.000 0.887 317 G HN 0.551 nan 8.290 nan 0.000 0.444 318 I N 1.640 121.985 120.570 -0.374 0.000 2.110 318 I HA 0.136 4.307 4.170 0.002 0.000 0.236 318 I C 1.909 177.749 176.117 -0.462 0.000 1.068 318 I CA 1.505 62.658 61.300 -0.245 0.000 1.333 318 I CB -0.516 37.436 38.000 -0.080 0.000 1.054 318 I HN 0.361 nan 8.210 nan 0.000 0.402 319 F N 0.869 120.362 119.950 -0.761 0.000 2.348 319 F HA 0.424 4.952 4.527 0.001 0.000 0.308 319 F C -0.065 175.383 175.800 -0.587 0.000 1.175 319 F CA -1.402 55.921 58.000 -1.129 0.000 1.080 319 F CB -0.297 38.107 39.000 -0.993 0.000 1.341 319 F HN -0.154 nan 8.300 nan 0.000 0.518 320 D N 0.242 120.513 120.400 -0.215 0.000 2.390 320 D HA 0.079 4.720 4.640 0.002 0.000 0.249 320 D C -0.185 175.977 176.300 -0.230 0.000 1.144 320 D CA 0.178 54.083 54.000 -0.157 0.000 0.880 320 D CB 0.045 40.888 40.800 0.072 0.000 1.182 320 D HN 0.378 nan 8.370 nan 0.000 0.451 321 H N 1.532 120.513 119.070 -0.148 0.000 2.929 321 H HA 0.311 4.867 4.556 0.002 0.000 0.317 321 H C 1.500 176.836 175.328 0.013 0.000 1.031 321 H CA 1.009 56.985 56.048 -0.121 0.000 1.466 321 H CB 0.976 30.682 29.762 -0.093 0.000 1.482 321 H HN 0.763 nan 8.280 nan 0.000 0.561 322 G N 3.771 112.660 108.800 0.149 0.000 2.307 322 G HA2 -0.229 3.732 3.960 0.002 0.000 0.210 322 G HA3 -0.229 3.732 3.960 0.002 0.000 0.210 322 G C 0.613 175.639 174.900 0.210 0.000 1.005 322 G CA -0.027 45.181 45.100 0.180 0.000 0.634 322 G HN 0.527 nan 8.290 nan 0.000 0.496 323 D N 1.208 121.753 120.400 0.241 0.000 2.336 323 D HA 0.165 4.806 4.640 0.002 0.000 0.228 323 D C 1.797 178.209 176.300 0.188 0.000 1.120 323 D CA 0.058 54.193 54.000 0.224 0.000 0.839 323 D CB -0.154 40.797 40.800 0.251 0.000 0.932 323 D HN 0.431 nan 8.370 nan 0.000 0.509 324 N N 1.155 120.013 118.700 0.262 0.000 2.223 324 N HA -0.136 4.605 4.740 0.002 0.000 0.185 324 N C 1.698 177.329 175.510 0.202 0.000 1.016 324 N CA 1.070 54.217 53.050 0.162 0.000 0.863 324 N CB -0.210 38.087 38.487 -0.318 0.000 0.983 324 N HN 0.147 nan 8.380 nan 0.000 0.429 325 A N 0.724 123.778 122.820 0.390 0.000 2.209 325 A HA -0.039 4.282 4.320 0.002 0.000 0.212 325 A C 1.806 179.543 177.584 0.255 0.000 1.158 325 A CA 0.758 53.107 52.037 0.520 0.000 0.742 325 A CB -0.289 19.042 19.000 0.552 0.000 0.790 325 A HN 0.195 nan 8.150 nan 0.000 0.472 326 K N -0.546 119.776 120.400 -0.130 0.000 2.280 326 K HA -0.184 4.137 4.320 0.002 0.000 0.202 326 K C 2.065 178.433 176.600 -0.386 0.000 1.047 326 K CA 1.379 57.450 56.287 -0.359 0.000 0.942 326 K CB -0.063 31.940 32.500 -0.829 0.000 0.739 326 K HN 0.701 nan 8.250 nan 0.000 0.457 327 Q N 0.021 119.541 119.800 -0.468 0.000 2.297 327 Q HA -0.107 4.234 4.340 0.002 0.000 0.204 327 Q C 1.374 177.441 176.000 0.111 0.000 0.962 327 Q CA 0.949 56.576 55.803 -0.293 0.000 0.879 327 Q CB 0.044 28.479 28.738 -0.504 0.000 0.947 327 Q HN 0.169 nan 8.270 nan 0.000 0.462 328 F N 0.344 120.483 119.950 0.315 0.000 2.126 328 F HA -0.203 4.325 4.527 0.002 0.000 0.299 328 F C 2.375 178.294 175.800 0.198 0.000 1.096 328 F CA 1.258 59.409 58.000 0.252 0.000 1.255 328 F CB -0.871 38.195 39.000 0.110 0.000 0.997 328 F HN 0.204 nan 8.300 nan 0.000 0.479 329 A N -0.964 122.074 122.820 0.362 0.000 1.902 329 A HA -0.227 4.094 4.320 0.002 0.000 0.217 329 A C 2.041 179.751 177.584 0.211 0.000 1.181 329 A CA 1.554 53.727 52.037 0.226 0.000 0.623 329 A CB -1.453 17.636 19.000 0.148 0.000 0.818 329 A HN 0.477 nan 8.150 nan 0.000 0.443 330 Y N -1.564 118.824 120.300 0.146 0.000 2.352 330 Y HA -0.106 4.445 4.550 0.001 0.000 0.292 330 Y C 2.494 178.537 175.900 0.238 0.000 1.136 330 Y CA 1.417 59.639 58.100 0.205 0.000 1.227 330 Y CB -0.252 38.289 38.460 0.135 0.000 0.991 330 Y HN 0.291 nan 8.280 nan 0.000 0.545 331 M N -0.543 119.263 119.600 0.344 0.000 2.200 331 M HA -0.138 4.343 4.480 0.002 0.000 0.265 331 M C 2.218 178.745 176.300 0.377 0.000 1.066 331 M CA 1.250 56.750 55.300 0.333 0.000 1.127 331 M CB -0.069 32.740 32.600 0.349 0.000 1.379 331 M HN 0.240 nan 8.290 nan 0.000 0.420 332 V N -2.654 117.427 119.914 0.278 0.000 2.488 332 V HA -0.136 3.985 4.120 0.002 0.000 0.246 332 V C 1.847 178.026 176.094 0.143 0.000 1.046 332 V CA 1.894 64.307 62.300 0.189 0.000 1.053 332 V CB -1.100 30.800 31.823 0.129 0.000 0.679 332 V HN 0.571 nan 8.190 nan 0.000 0.458 333 E N -0.339 119.929 120.200 0.114 0.000 2.153 333 E HA -0.209 4.142 4.350 0.002 0.000 0.194 333 E C 1.291 177.809 176.600 -0.136 0.000 0.988 333 E CA 1.582 57.950 56.400 -0.054 0.000 0.811 333 E CB -0.136 29.487 29.700 -0.127 0.000 0.746 333 E HN 0.835 nan 8.360 nan 0.000 0.466 334 W N -0.273 121.135 121.300 0.181 0.000 3.151 334 W HA 0.339 5.000 4.660 0.002 0.000 0.424 334 W C 0.847 177.539 176.519 0.287 0.000 1.012 334 W CA 0.405 57.911 57.345 0.267 0.000 2.018 334 W CB 0.976 30.651 29.460 0.357 0.000 1.087 334 W HN 0.237 nan 8.180 nan 0.000 0.740 335 G N -0.384 108.596 108.800 0.300 0.000 2.192 335 G HA2 -0.222 3.739 3.960 0.002 0.000 0.193 335 G HA3 -0.222 3.739 3.960 0.002 0.000 0.193 335 G C 0.076 175.070 174.900 0.157 0.000 0.999 335 G CA -0.708 44.519 45.100 0.211 0.000 0.659 335 G HN 0.099 nan 8.290 nan 0.000 0.503 336 M N 2.197 121.853 119.600 0.092 0.000 2.367 336 M HA 0.463 4.944 4.480 0.002 0.000 0.339 336 M C 1.167 177.517 176.300 0.083 0.000 1.177 336 M CA -0.215 55.073 55.300 -0.021 0.000 1.068 336 M CB 1.446 34.007 32.600 -0.065 0.000 1.602 336 M HN 0.361 nan 8.290 nan 0.000 0.457 337 T N -0.668 113.939 114.554 0.089 0.000 2.918 337 T HA 0.218 4.569 4.350 0.002 0.000 0.302 337 T C -2.124 172.617 174.700 0.068 0.000 1.045 337 T CA -1.476 60.668 62.100 0.074 0.000 1.114 337 T CB 0.619 69.527 68.868 0.068 0.000 0.965 337 T HN 0.384 nan 8.240 nan 0.000 0.540 338 P HA -0.156 nan 4.420 nan 0.000 0.218 338 P C 1.630 178.937 177.300 0.012 0.000 1.154 338 P CA 0.610 63.729 63.100 0.031 0.000 0.872 338 P CB -0.061 31.639 31.700 -0.000 0.000 0.790 339 L N 0.124 121.354 121.223 0.011 0.000 2.017 339 L HA -0.170 4.171 4.340 0.002 0.000 0.208 339 L C 2.077 178.969 176.870 0.035 0.000 1.073 339 L CA 1.943 56.787 54.840 0.006 0.000 0.745 339 L CB -1.294 40.768 42.059 0.006 0.000 0.894 339 L HN -0.057 nan 8.230 nan 0.000 0.432 340 E N -0.549 119.688 120.200 0.062 0.000 2.110 340 E HA -0.209 4.142 4.350 0.002 0.000 0.193 340 E C 2.133 178.798 176.600 0.109 0.000 0.988 340 E CA 1.071 57.521 56.400 0.084 0.000 0.804 340 E CB -0.270 29.483 29.700 0.088 0.000 0.745 340 E HN 0.679 nan 8.360 nan 0.000 0.458 341 A N 0.721 123.627 122.820 0.143 0.000 1.968 341 A HA -0.111 4.210 4.320 0.002 0.000 0.217 341 A C 2.073 179.839 177.584 0.303 0.000 1.169 341 A CA 0.869 53.071 52.037 0.275 0.000 0.638 341 A CB -0.332 18.885 19.000 0.361 0.000 0.812 341 A HN 0.135 nan 8.150 nan 0.000 0.446 342 I N -0.934 119.700 120.570 0.106 0.000 2.500 342 I HA -0.204 3.967 4.170 0.002 0.000 0.252 342 I C 2.591 178.730 176.117 0.038 0.000 1.142 342 I CA 0.871 62.165 61.300 -0.011 0.000 1.451 342 I CB -0.316 37.583 38.000 -0.169 0.000 1.093 342 I HN 0.361 nan 8.210 nan 0.000 0.430 343 Q N 0.859 120.693 119.800 0.056 0.000 2.119 343 Q HA -0.140 4.201 4.340 0.002 0.000 0.201 343 Q C 2.456 178.504 176.000 0.080 0.000 0.972 343 Q CA 1.599 57.436 55.803 0.056 0.000 0.847 343 Q CB -0.222 28.550 28.738 0.057 0.000 0.903 343 Q HN 0.576 nan 8.270 nan 0.000 0.433 344 A N -0.077 122.821 122.820 0.131 0.000 2.070 344 A HA -0.117 4.204 4.320 0.002 0.000 0.220 344 A C 2.008 179.699 177.584 0.177 0.000 1.159 344 A CA 1.552 53.690 52.037 0.167 0.000 0.656 344 A CB -0.214 18.933 19.000 0.244 0.000 0.800 344 A HN 0.237 nan 8.150 nan 0.000 0.453 345 S N -1.884 113.906 115.700 0.149 0.000 2.540 345 S HA 0.104 4.575 4.470 0.002 0.000 0.218 345 S C 1.355 175.979 174.600 0.040 0.000 0.977 345 S CA 1.094 59.356 58.200 0.103 0.000 0.918 345 S CB -0.215 62.975 63.200 -0.017 0.000 0.806 345 S HN 0.802 nan 8.310 nan 0.000 0.496 346 T N -0.224 114.339 114.554 0.016 0.000 3.413 346 T HA 0.242 4.593 4.350 0.002 0.000 0.187 346 T C 1.657 176.350 174.700 -0.013 0.000 0.961 346 T CA 0.458 62.557 62.100 -0.002 0.000 1.085 346 T CB -1.003 67.867 68.868 0.003 0.000 1.345 346 T HN 0.262 nan 8.240 nan 0.000 0.326 347 I N 0.500 121.078 120.570 0.013 0.000 2.439 347 I HA 0.272 4.443 4.170 0.002 0.000 0.251 347 I C 2.427 178.542 176.117 -0.004 0.000 1.139 347 I CA 1.063 62.378 61.300 0.025 0.000 1.438 347 I CB -0.437 37.590 38.000 0.044 0.000 1.085 347 I HN 0.041 nan 8.210 nan 0.000 0.427 348 K N 1.629 122.025 120.400 -0.007 0.000 2.031 348 K HA -0.068 4.253 4.320 0.002 0.000 0.205 348 K C 2.297 178.840 176.600 -0.095 0.000 1.049 348 K CA 2.287 58.566 56.287 -0.013 0.000 0.939 348 K CB -0.908 31.612 32.500 0.033 0.000 0.717 348 K HN 0.625 nan 8.250 nan 0.000 0.438 349 T N -1.087 113.351 114.554 -0.193 0.000 2.746 349 T HA -0.116 4.235 4.350 0.002 0.000 0.267 349 T C 2.058 176.313 174.700 -0.742 0.000 1.039 349 T CA 1.246 63.011 62.100 -0.557 0.000 1.142 349 T CB -0.658 67.806 68.868 -0.673 0.000 0.866 349 T HN 0.120 nan 8.240 nan 0.000 0.444 350 A N 1.940 124.531 122.820 -0.381 0.000 1.917 350 A HA -0.126 4.195 4.320 0.002 0.000 0.219 350 A C 2.627 180.182 177.584 -0.048 0.000 1.182 350 A CA 2.349 54.288 52.037 -0.164 0.000 0.633 350 A CB -1.558 17.425 19.000 -0.029 0.000 0.819 350 A HN 0.598 nan 8.150 nan 0.000 0.448 351 T N -0.079 114.451 114.554 -0.041 0.000 2.777 351 T HA -0.101 4.250 4.350 0.002 0.000 0.266 351 T C 1.837 176.562 174.700 0.042 0.000 1.040 351 T CA 1.329 63.437 62.100 0.012 0.000 1.141 351 T CB -0.407 68.471 68.868 0.016 0.000 0.868 351 T HN 0.322 nan 8.240 nan 0.000 0.444 352 L N 0.816 122.050 121.223 0.019 0.000 2.012 352 L HA -0.039 4.301 4.340 0.002 0.000 0.210 352 L C 1.891 178.929 176.870 0.280 0.000 1.073 352 L CA 1.838 56.745 54.840 0.112 0.000 0.748 352 L CB -0.974 41.140 42.059 0.092 0.000 0.891 352 L HN 0.123 nan 8.230 nan 0.000 0.431 353 F N 0.856 120.832 119.950 0.044 0.000 2.365 353 F HA 0.193 4.721 4.527 0.001 0.000 0.300 353 F C 2.133 177.948 175.800 0.025 0.000 1.090 353 F CA 0.535 58.556 58.000 0.035 0.000 1.408 353 F CB -1.493 37.529 39.000 0.038 0.000 1.060 353 F HN 0.315 nan 8.300 nan 0.000 0.534 354 G N 1.051 109.974 108.800 0.205 0.000 2.176 354 G HA2 -0.307 3.654 3.960 0.002 0.000 0.252 354 G HA3 -0.307 3.654 3.960 0.002 0.000 0.252 354 G C 0.065 175.018 174.900 0.088 0.000 1.024 354 G CA 0.162 45.328 45.100 0.109 0.000 0.755 354 G HN 0.348 nan 8.290 nan 0.000 0.507 355 I N 0.366 121.002 120.570 0.110 0.000 2.362 355 I HA 0.419 4.590 4.170 0.002 0.000 0.289 355 I C 0.502 176.618 176.117 -0.003 0.000 0.994 355 I CA -0.803 60.534 61.300 0.061 0.000 1.158 355 I CB 1.389 39.452 38.000 0.105 0.000 1.315 355 I HN 0.090 nan 8.210 nan 0.000 0.451 356 E N 4.719 124.881 120.200 -0.063 0.000 2.312 356 E HA 0.300 4.651 4.350 0.002 0.000 0.259 356 E C -0.047 176.357 176.600 -0.326 0.000 1.122 356 E CA -0.532 55.768 56.400 -0.167 0.000 0.922 356 E CB 0.500 30.115 29.700 -0.141 0.000 1.109 356 E HN 0.533 nan 8.360 nan 0.000 0.442 357 N N -0.222 118.025 118.700 -0.755 0.000 2.782 357 N HA -0.178 4.563 4.740 0.002 0.000 0.251 357 N C -0.758 174.365 175.510 -0.645 0.000 1.101 357 N CA 1.344 53.679 53.050 -1.191 0.000 0.764 357 N CB -1.746 36.401 38.487 -0.566 0.000 1.122 357 N HN 0.487 nan 8.380 nan 0.000 0.561 358 I N -6.719 113.661 120.570 -0.317 0.000 3.145 358 I HA 0.765 4.936 4.170 0.002 0.000 0.313 358 I C 1.408 177.671 176.117 0.243 0.000 1.122 358 I CA -0.286 61.051 61.300 0.062 0.000 0.987 358 I CB 1.754 39.785 38.000 0.052 0.000 1.236 358 I HN -0.047 nan 8.210 nan 0.000 0.453 359 G N 1.281 110.205 108.800 0.206 0.000 2.179 359 G HA2 -0.210 3.751 3.960 0.002 0.000 0.260 359 G HA3 -0.210 3.751 3.960 0.002 0.000 0.260 359 G C -0.047 174.939 174.900 0.143 0.000 0.977 359 G CA 0.254 45.443 45.100 0.148 0.000 0.641 359 G HN 0.803 nan 8.290 nan 0.000 0.533 360 Q N -0.730 119.190 119.800 0.201 0.000 2.331 360 Q HA 0.589 4.930 4.340 0.002 0.000 0.272 360 Q C -0.221 175.725 176.000 -0.091 0.000 1.062 360 Q CA -0.962 54.819 55.803 -0.036 0.000 0.806 360 Q CB 2.095 30.628 28.738 -0.341 0.000 1.312 360 Q HN 0.314 nan 8.270 nan 0.000 0.431 361 I N 2.686 123.194 120.570 -0.103 0.000 2.293 361 I HA 0.194 4.365 4.170 0.002 0.000 0.299 361 I C -0.027 175.902 176.117 -0.313 0.000 1.153 361 I CA 0.431 61.621 61.300 -0.184 0.000 1.302 361 I CB -0.164 37.712 38.000 -0.207 0.000 1.460 361 I HN 0.309 nan 8.210 nan 0.000 0.552 362 K N 4.674 124.870 120.400 -0.339 0.000 2.556 362 K HA 0.392 4.713 4.320 0.002 0.000 0.274 362 K C -0.936 175.557 176.600 -0.178 0.000 0.966 362 K CA -0.809 55.244 56.287 -0.389 0.000 0.865 362 K CB 2.175 34.186 32.500 -0.815 0.000 1.444 362 K HN 0.342 nan 8.250 nan 0.000 0.433 363 E N 0.037 120.178 120.200 -0.098 0.000 2.344 363 E HA 0.221 4.572 4.350 0.002 0.000 0.270 363 E C 0.567 177.245 176.600 0.131 0.000 1.021 363 E CA 1.216 57.622 56.400 0.010 0.000 0.887 363 E CB 0.874 30.573 29.700 -0.002 0.000 0.997 363 E HN 0.836 nan 8.360 nan 0.000 0.429 364 G N 3.437 112.328 108.800 0.151 0.000 2.284 364 G HA2 -0.300 3.661 3.960 0.002 0.000 0.230 364 G HA3 -0.300 3.661 3.960 0.002 0.000 0.230 364 G C 0.141 175.176 174.900 0.226 0.000 1.021 364 G CA -0.488 44.720 45.100 0.180 0.000 0.619 364 G HN 0.510 nan 8.290 nan 0.000 0.510 365 F N 2.226 122.175 119.950 -0.002 0.000 2.490 365 F HA 0.391 4.919 4.527 0.001 0.000 0.336 365 F C 0.942 176.746 175.800 0.006 0.000 1.178 365 F CA -0.443 57.559 58.000 0.003 0.000 1.301 365 F CB 0.441 39.438 39.000 -0.004 0.000 1.175 365 F HN -0.015 nan 8.300 nan 0.000 0.593 366 D N 1.230 121.697 120.400 0.111 0.000 2.443 366 D HA 0.154 4.795 4.640 0.002 0.000 0.239 366 D C -0.023 176.337 176.300 0.100 0.000 1.136 366 D CA 0.139 54.185 54.000 0.078 0.000 0.879 366 D CB 0.937 41.761 40.800 0.040 0.000 1.195 366 D HN 0.520 nan 8.370 nan 0.000 0.443 367 A N 2.561 125.425 122.820 0.074 0.000 3.077 367 A HA 0.089 4.410 4.320 0.002 0.000 0.255 367 A C -0.430 177.186 177.584 0.053 0.000 1.728 367 A CA -0.347 51.728 52.037 0.063 0.000 1.383 367 A CB -0.351 18.683 19.000 0.055 0.000 1.097 367 A HN 0.245 nan 8.150 nan 0.000 0.634 368 D N 1.076 121.511 120.400 0.059 0.000 2.467 368 D HA 0.480 5.121 4.640 0.002 0.000 0.220 368 D C -0.600 175.718 176.300 0.031 0.000 1.103 368 D CA 0.470 54.495 54.000 0.042 0.000 0.886 368 D CB 0.809 41.641 40.800 0.052 0.000 1.025 368 D HN 0.373 nan 8.370 nan 0.000 0.514 369 I N 1.488 122.068 120.570 0.016 0.000 2.533 369 I HA 0.267 4.438 4.170 0.002 0.000 0.290 369 I C -0.665 175.466 176.117 0.024 0.000 1.056 369 I CA -0.896 60.434 61.300 0.051 0.000 1.057 369 I CB 2.603 40.678 38.000 0.125 0.000 1.240 369 I HN -0.103 nan 8.210 nan 0.000 0.423 370 V N 4.951 124.891 119.914 0.044 0.000 2.448 370 V HA 0.614 4.735 4.120 0.002 0.000 0.295 370 V C 0.407 176.592 176.094 0.151 0.000 1.025 370 V CA -0.557 61.762 62.300 0.032 0.000 0.859 370 V CB 1.664 33.444 31.823 -0.072 0.000 0.988 370 V HN 0.850 nan 8.190 nan 0.000 0.431 371 G N 3.095 112.081 108.800 0.310 0.000 2.332 371 G HA2 0.579 4.540 3.960 0.002 0.000 0.310 371 G HA3 0.579 4.540 3.960 0.002 0.000 0.310 371 G C -1.141 173.830 174.900 0.119 0.000 1.123 371 G CA -0.347 44.898 45.100 0.242 0.000 0.873 371 G HN 0.583 nan 8.290 nan 0.000 0.460 372 V N 3.450 123.392 119.914 0.046 0.000 2.876 372 V HA 0.377 4.498 4.120 0.002 0.000 0.312 372 V C 0.965 177.060 176.094 0.001 0.000 1.085 372 V CA -0.722 61.584 62.300 0.010 0.000 0.945 372 V CB 1.944 33.746 31.823 -0.035 0.000 1.017 372 V HN 0.740 nan 8.190 nan 0.000 0.428 373 I N 2.344 122.914 120.570 0.001 0.000 2.110 373 I HA -0.062 4.109 4.170 0.002 0.000 0.236 373 I C 1.191 177.300 176.117 -0.013 0.000 1.068 373 I CA 1.246 62.545 61.300 -0.002 0.000 1.333 373 I CB -0.020 37.983 38.000 0.005 0.000 1.054 373 I HN 0.688 nan 8.210 nan 0.000 0.402 374 E N 0.765 120.954 120.200 -0.018 0.000 2.561 374 E HA 0.129 4.480 4.350 0.002 0.000 0.254 374 E C -0.096 176.482 176.600 -0.036 0.000 1.213 374 E CA -0.734 55.651 56.400 -0.024 0.000 0.995 374 E CB 0.381 30.067 29.700 -0.022 0.000 1.233 374 E HN 0.140 nan 8.360 nan 0.000 0.556 375 N N 1.343 120.020 118.700 -0.039 0.000 2.430 375 N HA 0.053 4.794 4.740 0.002 0.000 0.265 375 N C -2.004 173.470 175.510 -0.060 0.000 1.100 375 N CA -1.468 51.552 53.050 -0.050 0.000 0.961 375 N CB 1.045 39.504 38.487 -0.046 0.000 1.075 375 N HN 0.132 nan 8.380 nan 0.000 0.478 376 P HA -0.018 nan 4.420 nan 0.000 0.221 376 P C 1.263 178.508 177.300 -0.092 0.000 1.150 376 P CA 0.579 63.613 63.100 -0.111 0.000 0.800 376 P CB 0.423 32.026 31.700 -0.160 0.000 0.787 377 L N -1.259 119.921 121.223 -0.072 0.000 2.313 377 L HA 0.035 4.376 4.340 0.002 0.000 0.214 377 L C 2.334 179.182 176.870 -0.036 0.000 1.119 377 L CA 1.195 56.005 54.840 -0.051 0.000 0.809 377 L CB -1.257 40.773 42.059 -0.047 0.000 0.933 377 L HN -0.084 nan 8.230 nan 0.000 0.449 378 A N -0.670 122.128 122.820 -0.038 0.000 1.850 378 A HA -0.004 4.317 4.320 0.002 0.000 0.212 378 A C 1.044 178.614 177.584 -0.024 0.000 1.208 378 A CA 0.858 52.878 52.037 -0.028 0.000 0.609 378 A CB -0.263 18.720 19.000 -0.028 0.000 0.860 378 A HN 0.396 nan 8.150 nan 0.000 0.448 379 N N -0.966 117.716 118.700 -0.030 0.000 2.491 379 N HA 0.376 5.117 4.740 0.002 0.000 0.274 379 N C -0.141 175.346 175.510 -0.038 0.000 1.023 379 N CA -0.376 52.660 53.050 -0.024 0.000 0.902 379 N CB 1.037 39.514 38.487 -0.017 0.000 1.267 379 N HN 0.216 nan 8.380 nan 0.000 0.503 380 I N 2.724 123.275 120.570 -0.030 0.000 2.928 380 I HA 0.046 4.217 4.170 0.002 0.000 0.266 380 I C 1.439 177.532 176.117 -0.041 0.000 1.234 380 I CA 0.504 61.767 61.300 -0.062 0.000 1.483 380 I CB 0.187 38.173 38.000 -0.024 0.000 1.097 380 I HN 0.507 nan 8.210 nan 0.000 0.455 381 R N -0.189 120.315 120.500 0.007 0.000 2.339 381 R HA -0.029 4.312 4.340 0.002 0.000 0.199 381 R C 1.564 177.873 176.300 0.015 0.000 1.018 381 R CA 1.111 57.232 56.100 0.035 0.000 1.036 381 R CB -0.308 30.017 30.300 0.043 0.000 0.899 381 R HN 0.406 nan 8.270 nan 0.000 0.473 382 T N 0.378 114.919 114.554 -0.022 0.000 2.985 382 T HA 0.001 4.352 4.350 0.002 0.000 0.266 382 T C 1.770 176.449 174.700 -0.035 0.000 1.076 382 T CA 0.544 62.630 62.100 -0.025 0.000 1.135 382 T CB 0.032 68.875 68.868 -0.041 0.000 0.890 382 T HN 0.193 nan 8.240 nan 0.000 0.480 383 L N 0.956 122.131 121.223 -0.080 0.000 2.191 383 L HA -0.053 4.288 4.340 0.002 0.000 0.212 383 L C 2.525 179.423 176.870 0.047 0.000 1.103 383 L CA 1.218 55.997 54.840 -0.102 0.000 0.769 383 L CB -0.723 41.136 42.059 -0.333 0.000 0.908 383 L HN 0.352 nan 8.230 nan 0.000 0.438 384 E N 0.124 120.377 120.200 0.088 0.000 2.338 384 E HA -0.141 4.210 4.350 0.002 0.000 0.197 384 E C 0.591 177.248 176.600 0.095 0.000 1.007 384 E CA 0.463 56.935 56.400 0.119 0.000 0.849 384 E CB 0.171 29.931 29.700 0.100 0.000 0.774 384 E HN 0.369 nan 8.360 nan 0.000 0.506 385 E N 1.020 121.258 120.200 0.063 0.000 2.761 385 E HA 0.122 4.473 4.350 0.002 0.000 0.266 385 E C -0.889 175.735 176.600 0.041 0.000 1.097 385 E CA -0.421 56.014 56.400 0.059 0.000 0.773 385 E CB 1.114 30.846 29.700 0.054 0.000 1.453 385 E HN -0.001 nan 8.360 nan 0.000 0.388 386 V N 0.513 120.451 119.914 0.040 0.000 2.881 386 V HA 0.692 4.813 4.120 0.002 0.000 0.303 386 V C 0.691 176.816 176.094 0.052 0.000 1.070 386 V CA 0.629 62.945 62.300 0.027 0.000 1.074 386 V CB 1.512 33.334 31.823 -0.001 0.000 1.012 386 V HN 0.577 nan 8.190 nan 0.000 0.482 387 A N 2.971 125.836 122.820 0.075 0.000 2.211 387 A HA 0.564 4.885 4.320 0.002 0.000 0.208 387 A C 0.297 177.991 177.584 0.183 0.000 1.250 387 A CA 0.152 52.251 52.037 0.104 0.000 0.935 387 A CB 0.117 19.169 19.000 0.088 0.000 0.982 387 A HN 1.144 nan 8.150 nan 0.000 0.490 388 F N 0.177 120.126 119.950 -0.002 0.000 2.557 388 F HA 0.610 5.138 4.527 0.002 0.000 0.316 388 F C -1.474 174.326 175.800 -0.001 0.000 1.141 388 F CA -1.123 56.875 58.000 -0.004 0.000 0.922 388 F CB 2.059 41.050 39.000 -0.016 0.000 1.194 388 F HN -0.173 nan 8.300 nan 0.000 0.443 389 V N 7.670 127.167 119.914 -0.695 0.000 2.483 389 V HA 0.459 4.580 4.120 0.002 0.000 0.297 389 V C -0.535 175.107 176.094 -0.753 0.000 1.027 389 V CA -0.635 61.331 62.300 -0.558 0.000 0.855 389 V CB 1.671 33.379 31.823 -0.192 0.000 0.995 389 V HN 0.899 nan 8.190 nan 0.000 0.424 390 M N 5.180 124.403 119.600 -0.629 0.000 2.253 390 M HA 0.565 5.046 4.480 0.002 0.000 0.314 390 M C -0.960 175.307 176.300 -0.055 0.000 1.019 390 M CA -0.487 54.613 55.300 -0.334 0.000 0.932 390 M CB 1.436 33.871 32.600 -0.275 0.000 1.606 390 M HN 0.618 nan 8.290 nan 0.000 0.430 391 K N 4.102 124.584 120.400 0.135 0.000 2.413 391 K HA 0.274 4.595 4.320 0.002 0.000 0.257 391 K C -0.680 176.019 176.600 0.165 0.000 0.946 391 K CA -0.039 56.338 56.287 0.151 0.000 0.823 391 K CB 1.038 33.605 32.500 0.112 0.000 1.109 391 K HN 0.891 nan 8.250 nan 0.000 0.427 392 E N 2.175 122.429 120.200 0.090 0.000 2.360 392 E HA -0.261 4.090 4.350 0.002 0.000 0.238 392 E C 0.388 177.021 176.600 0.056 0.000 1.186 392 E CA 0.718 57.162 56.400 0.074 0.000 0.719 392 E CB -1.387 28.362 29.700 0.082 0.000 1.236 392 E HN 1.159 nan 8.360 nan 0.000 0.386 393 G N -0.117 108.700 108.800 0.030 0.000 2.148 393 G HA2 -0.362 3.599 3.960 0.002 0.000 0.254 393 G HA3 -0.362 3.599 3.960 0.002 0.000 0.254 393 G C 0.072 174.922 174.900 -0.084 0.000 0.981 393 G CA 0.762 45.863 45.100 0.002 0.000 0.670 393 G HN 0.237 nan 8.290 nan 0.000 0.528 394 K N -0.047 120.275 120.400 -0.130 0.000 2.292 394 K HA 0.584 4.905 4.320 0.002 0.000 0.257 394 K C -0.242 176.061 176.600 -0.496 0.000 0.940 394 K CA -0.799 55.290 56.287 -0.329 0.000 0.811 394 K CB 2.945 35.203 32.500 -0.403 0.000 1.120 394 K HN 0.232 nan 8.250 nan 0.000 0.428 395 V N 4.929 124.523 119.914 -0.533 0.000 2.432 395 V HA 0.130 4.251 4.120 0.002 0.000 0.271 395 V C -0.509 175.288 176.094 -0.495 0.000 1.046 395 V CA 0.352 62.381 62.300 -0.452 0.000 0.945 395 V CB 0.114 31.779 31.823 -0.264 0.000 0.992 395 V HN 0.752 nan 8.190 nan 0.000 0.471 396 Y N 4.481 124.652 120.300 -0.215 0.000 2.462 396 Y HA 0.448 4.999 4.550 0.002 0.000 0.253 396 Y C 1.090 176.927 175.900 -0.106 0.000 1.095 396 Y CA -0.075 57.949 58.100 -0.127 0.000 1.283 396 Y CB 0.622 39.016 38.460 -0.110 0.000 1.138 396 Y HN 0.500 nan 8.280 nan 0.000 0.522 397 K N 0.833 121.212 120.400 -0.035 0.000 2.535 397 K HA 0.518 4.839 4.320 0.002 0.000 0.250 397 K C -0.927 175.701 176.600 0.048 0.000 0.948 397 K CA -0.559 55.727 56.287 -0.002 0.000 0.796 397 K CB 1.768 34.265 32.500 -0.005 0.000 1.216 397 K HN -0.043 nan 8.250 nan 0.000 0.432 398 R N 0.000 120.561 120.500 0.101 0.000 2.786 398 R HA 0.000 4.341 4.340 0.002 0.000 0.208 398 R CA 0.000 56.194 56.100 0.156 0.000 0.921 398 R CB 0.000 30.401 30.300 0.169 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535