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_H 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 0.000 175.978 176.300 -0.537 0.000 2.045 5 D CA 0.000 53.810 54.000 -0.317 0.000 0.868 5 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 6 F N 0.661 120.618 119.950 0.012 0.000 2.581 6 F HA 0.481 5.008 4.527 0.001 0.000 0.311 6 F C -0.924 174.883 175.800 0.011 0.000 1.113 6 F CA -0.798 57.211 58.000 0.015 0.000 0.935 6 F CB 1.903 40.920 39.000 0.029 0.000 1.232 6 F HN 0.122 nan 8.300 nan 0.000 0.445 7 L N 5.555 126.915 121.223 0.229 0.000 2.318 7 L HA 0.543 4.884 4.340 0.001 0.000 0.277 7 L C -0.854 176.065 176.870 0.081 0.000 1.008 7 L CA -0.354 54.556 54.840 0.116 0.000 0.846 7 L CB 0.855 42.955 42.059 0.070 0.000 1.220 7 L HN 0.554 nan 8.230 nan 0.000 0.423 8 I N 5.380 125.979 120.570 0.049 0.000 2.301 8 I HA 0.199 4.369 4.170 0.001 0.000 0.292 8 I C 0.272 176.371 176.117 -0.030 0.000 1.046 8 I CA -0.228 61.062 61.300 -0.015 0.000 1.282 8 I CB 0.646 38.628 38.000 -0.030 0.000 1.409 8 I HN 0.369 nan 8.210 nan 0.000 0.484 9 K N 6.041 126.411 120.400 -0.050 0.000 2.316 9 K HA 0.427 4.748 4.320 0.001 0.000 0.267 9 K C -0.269 176.286 176.600 -0.075 0.000 1.025 9 K CA -0.354 55.907 56.287 -0.043 0.000 0.896 9 K CB 1.686 34.170 32.500 -0.026 0.000 1.124 9 K HN 0.742 nan 8.250 nan 0.000 0.451 10 S N 1.103 116.766 115.700 -0.060 0.000 2.810 10 S HA 0.293 4.764 4.470 0.001 0.000 0.315 10 S C 0.968 175.542 174.600 -0.042 0.000 1.138 10 S CA -0.859 57.296 58.200 -0.075 0.000 0.889 10 S CB 1.750 64.897 63.200 -0.087 0.000 1.236 10 S HN 0.604 nan 8.310 nan 0.000 0.548 11 K N -0.143 120.229 120.400 -0.046 0.000 2.147 11 K HA 0.198 4.519 4.320 0.001 0.000 0.205 11 K C 0.828 177.411 176.600 -0.029 0.000 1.049 11 K CA 1.284 57.550 56.287 -0.036 0.000 0.936 11 K CB -0.672 31.804 32.500 -0.039 0.000 0.722 11 K HN 0.928 nan 8.250 nan 0.000 0.446 12 G N -1.432 107.361 108.800 -0.013 0.000 2.341 12 G HA2 0.168 4.129 3.960 0.001 0.000 0.293 12 G HA3 0.168 4.129 3.960 0.001 0.000 0.293 12 G C -2.083 172.854 174.900 0.062 0.000 1.298 12 G CA -0.487 44.611 45.100 -0.004 0.000 0.868 12 G HN 0.225 nan 8.290 nan 0.000 0.540 13 Y N -1.090 119.184 120.300 -0.043 0.000 2.512 13 Y HA 0.810 5.361 4.550 0.001 0.000 0.348 13 Y C -0.696 175.176 175.900 -0.047 0.000 0.990 13 Y CA -1.743 56.331 58.100 -0.043 0.000 1.033 13 Y CB 1.966 40.403 38.460 -0.038 0.000 1.259 13 Y HN 0.764 nan 8.280 nan 0.000 0.461 14 L N 4.528 125.807 121.223 0.094 0.000 2.361 14 L HA 0.232 4.573 4.340 0.001 0.000 0.278 14 L C -0.082 176.850 176.870 0.104 0.000 1.113 14 L CA 0.214 55.055 54.840 0.001 0.000 0.849 14 L CB 0.186 42.243 42.059 -0.003 0.000 1.155 14 L HN 0.839 nan 8.230 nan 0.000 0.452 15 D N 4.533 124.899 120.400 -0.057 0.000 2.338 15 D HA -0.063 4.578 4.640 0.001 0.000 0.255 15 D C 1.214 177.522 176.300 0.015 0.000 1.237 15 D CA -0.199 53.822 54.000 0.036 0.000 0.883 15 D CB 0.877 41.641 40.800 -0.060 0.000 1.087 15 D HN 0.674 nan 8.370 nan 0.000 0.485 16 I N 4.241 124.831 120.570 0.033 0.000 2.700 16 I HA -0.218 3.953 4.170 0.001 0.000 0.261 16 I C 1.996 178.112 176.117 -0.002 0.000 1.219 16 I CA 1.321 62.623 61.300 0.004 0.000 1.463 16 I CB 0.005 38.005 38.000 0.000 0.000 1.092 16 I HN 0.431 nan 8.210 nan 0.000 0.452 17 Q N -0.697 119.102 119.800 -0.002 0.000 2.134 17 Q HA -0.057 4.284 4.340 0.001 0.000 0.195 17 Q C 2.273 178.269 176.000 -0.006 0.000 0.958 17 Q CA 1.991 57.792 55.803 -0.002 0.000 0.840 17 Q CB -0.068 28.667 28.738 -0.005 0.000 0.918 17 Q HN 0.608 nan 8.270 nan 0.000 0.467 18 T N -4.741 109.804 114.554 -0.016 0.000 3.031 18 T HA 0.253 4.604 4.350 0.001 0.000 0.254 18 T C 1.414 176.097 174.700 -0.028 0.000 1.060 18 T CA 0.691 62.778 62.100 -0.023 0.000 1.135 18 T CB 0.293 69.140 68.868 -0.035 0.000 0.896 18 T HN 0.390 nan 8.240 nan 0.000 0.472 19 G N 0.667 109.446 108.800 -0.036 0.000 2.157 19 G HA2 -0.182 3.778 3.960 0.001 0.000 0.239 19 G HA3 -0.182 3.778 3.960 0.001 0.000 0.239 19 G C -0.198 174.666 174.900 -0.061 0.000 0.982 19 G CA 0.131 45.206 45.100 -0.041 0.000 0.650 19 G HN 0.747 nan 8.290 nan 0.000 0.527 20 E N 0.042 120.193 120.200 -0.081 0.000 2.250 20 E HA 0.649 5.000 4.350 0.001 0.000 0.269 20 E C 0.543 177.045 176.600 -0.162 0.000 1.018 20 E CA -0.909 55.427 56.400 -0.107 0.000 0.873 20 E CB 0.484 30.120 29.700 -0.106 0.000 1.134 20 E HN 0.109 nan 8.360 nan 0.000 0.403 21 I N 4.529 124.999 120.570 -0.166 0.000 2.307 21 I HA 0.187 4.358 4.170 0.001 0.000 0.287 21 I C -0.374 175.572 176.117 -0.284 0.000 1.054 21 I CA -0.601 60.571 61.300 -0.215 0.000 1.218 21 I CB -0.078 37.840 38.000 -0.135 0.000 1.398 21 I HN 0.366 nan 8.210 nan 0.000 0.475 22 I N 6.110 126.366 120.570 -0.523 0.000 2.441 22 I HA 0.161 4.332 4.170 0.001 0.000 0.287 22 I C 0.805 176.714 176.117 -0.346 0.000 1.049 22 I CA -0.450 60.538 61.300 -0.519 0.000 1.381 22 I CB 0.310 37.792 38.000 -0.863 0.000 1.409 22 I HN 0.349 nan 8.210 nan 0.000 0.523 23 K N 5.689 125.995 120.400 -0.157 0.000 2.285 23 K HA 0.695 5.016 4.320 0.001 0.000 0.286 23 K C -0.328 176.277 176.600 0.010 0.000 1.072 23 K CA -0.253 56.000 56.287 -0.056 0.000 0.913 23 K CB 1.266 33.739 32.500 -0.044 0.000 1.067 23 K HN 0.802 nan 8.250 nan 0.000 0.479 24 A N 2.981 125.852 122.820 0.084 0.000 2.586 24 A HA 0.371 4.692 4.320 0.001 0.000 0.290 24 A C -1.586 176.054 177.584 0.093 0.000 1.086 24 A CA -1.045 51.059 52.037 0.111 0.000 0.665 24 A CB 1.083 20.201 19.000 0.198 0.000 1.279 24 A HN 0.593 nan 8.150 nan 0.000 0.423 25 D N 0.276 120.710 120.400 0.057 0.000 2.294 25 D HA 0.576 5.217 4.640 0.001 0.000 0.250 25 D C -0.691 175.622 176.300 0.022 0.000 1.058 25 D CA 0.097 54.117 54.000 0.034 0.000 0.950 25 D CB 1.350 42.164 40.800 0.023 0.000 1.158 25 D HN 0.399 nan 8.370 nan 0.000 0.453 26 L N 1.668 122.896 121.223 0.009 0.000 2.342 26 L HA 0.300 4.640 4.340 0.001 0.000 0.276 26 L C -0.650 176.236 176.870 0.026 0.000 0.997 26 L CA -0.935 53.900 54.840 -0.008 0.000 0.838 26 L CB 1.593 43.630 42.059 -0.037 0.000 1.224 26 L HN 0.062 nan 8.230 nan 0.000 0.416 27 L N 5.153 126.391 121.223 0.025 0.000 2.305 27 L HA 0.494 4.834 4.340 0.001 0.000 0.281 27 L C -0.480 176.424 176.870 0.056 0.000 1.085 27 L CA 0.084 54.951 54.840 0.044 0.000 0.813 27 L CB 0.747 42.823 42.059 0.028 0.000 1.157 27 L HN 0.313 nan 8.230 nan 0.000 0.436 28 I N 5.932 126.557 120.570 0.092 0.000 2.406 28 I HA 0.515 4.685 4.170 0.001 0.000 0.290 28 I C -0.152 176.009 176.117 0.074 0.000 0.999 28 I CA -0.407 60.959 61.300 0.111 0.000 1.124 28 I CB 1.281 39.405 38.000 0.206 0.000 1.289 28 I HN 0.657 nan 8.210 nan 0.000 0.441 29 R N 5.636 126.168 120.500 0.054 0.000 2.533 29 R HA 0.305 4.646 4.340 0.001 0.000 0.288 29 R C -0.625 175.694 176.300 0.031 0.000 1.039 29 R CA -0.534 55.581 56.100 0.024 0.000 0.909 29 R CB 1.227 31.532 30.300 0.009 0.000 1.195 29 R HN 0.675 nan 8.270 nan 0.000 0.438 30 N N 2.274 120.987 118.700 0.022 0.000 2.714 30 N HA -0.219 4.522 4.740 0.001 0.000 0.252 30 N C 0.590 176.127 175.510 0.044 0.000 1.014 30 N CA 1.534 54.600 53.050 0.027 0.000 0.735 30 N CB -1.198 37.299 38.487 0.017 0.000 0.924 30 N HN 1.105 nan 8.380 nan 0.000 0.540 31 G N -1.927 106.913 108.800 0.066 0.000 2.189 31 G HA2 -0.388 3.573 3.960 0.001 0.000 0.267 31 G HA3 -0.388 3.573 3.960 0.001 0.000 0.267 31 G C 0.101 175.046 174.900 0.075 0.000 0.975 31 G CA 1.230 46.376 45.100 0.078 0.000 0.644 31 G HN 0.587 nan 8.290 nan 0.000 0.537 32 K N -0.588 119.853 120.400 0.069 0.000 2.267 32 K HA 0.717 5.038 4.320 0.001 0.000 0.246 32 K C 0.327 176.972 176.600 0.076 0.000 0.954 32 K CA -0.987 55.344 56.287 0.074 0.000 0.824 32 K CB 1.641 34.179 32.500 0.062 0.000 1.167 32 K HN 0.124 nan 8.250 nan 0.000 0.431 33 I N 2.932 123.551 120.570 0.081 0.000 2.389 33 I HA 0.007 4.178 4.170 0.001 0.000 0.295 33 I C 0.984 177.128 176.117 0.044 0.000 1.117 33 I CA 0.062 61.392 61.300 0.050 0.000 1.317 33 I CB 0.730 38.739 38.000 0.014 0.000 1.431 33 I HN 0.790 nan 8.210 nan 0.000 0.521 34 A N 5.708 128.550 122.820 0.037 0.000 1.874 34 A HA 0.081 4.401 4.320 0.001 0.000 0.214 34 A C 0.865 178.461 177.584 0.019 0.000 1.189 34 A CA 0.991 53.047 52.037 0.031 0.000 0.615 34 A CB 0.075 19.091 19.000 0.027 0.000 0.830 34 A HN 0.672 nan 8.150 nan 0.000 0.443 35 E N -1.134 119.073 120.200 0.011 0.000 2.293 35 E HA 0.603 4.954 4.350 0.001 0.000 0.270 35 E C -1.757 174.838 176.600 -0.008 0.000 0.879 35 E CA -0.447 55.956 56.400 0.005 0.000 0.756 35 E CB 2.104 31.811 29.700 0.010 0.000 1.208 35 E HN 0.325 nan 8.360 nan 0.000 0.428 36 I N 2.206 122.770 120.570 -0.010 0.000 2.411 36 I HA 0.646 4.817 4.170 0.001 0.000 0.284 36 I C 0.361 176.497 176.117 0.032 0.000 1.012 36 I CA -0.304 60.993 61.300 -0.004 0.000 1.119 36 I CB 1.607 39.587 38.000 -0.033 0.000 1.261 36 I HN 0.683 nan 8.210 nan 0.000 0.448 37 G N 5.034 113.858 108.800 0.041 0.000 2.360 37 G HA2 0.142 4.103 3.960 0.001 0.000 0.276 37 G HA3 0.142 4.103 3.960 0.001 0.000 0.276 37 G C -1.544 173.375 174.900 0.032 0.000 1.256 37 G CA -0.890 44.234 45.100 0.040 0.000 0.890 37 G HN 0.342 nan 8.290 nan 0.000 0.486 38 K N 0.424 120.838 120.400 0.022 0.000 2.349 38 K HA 0.479 4.800 4.320 0.001 0.000 0.289 38 K C -0.724 175.884 176.600 0.014 0.000 1.064 38 K CA 0.125 56.421 56.287 0.016 0.000 0.947 38 K CB 0.279 32.786 32.500 0.010 0.000 1.007 38 K HN 0.293 nan 8.250 nan 0.000 0.478 39 I N 3.573 124.152 120.570 0.014 0.000 2.418 39 I HA 0.103 4.273 4.170 0.001 0.000 0.287 39 I C -0.233 175.890 176.117 0.011 0.000 1.008 39 I CA -0.974 60.334 61.300 0.013 0.000 1.104 39 I CB 1.613 39.622 38.000 0.015 0.000 1.264 39 I HN 0.417 nan 8.210 nan 0.000 0.438 40 N N 3.622 122.327 118.700 0.008 0.000 2.394 40 N HA -0.067 4.674 4.740 0.001 0.000 0.277 40 N C 0.294 175.808 175.510 0.007 0.000 1.346 40 N CA 0.329 53.382 53.050 0.006 0.000 0.910 40 N CB 0.417 38.906 38.487 0.004 0.000 1.201 40 N HN 0.569 nan 8.380 nan 0.000 0.488 41 T N 1.666 116.225 114.554 0.008 0.000 2.933 41 T HA 0.063 4.413 4.350 0.001 0.000 0.263 41 T C 1.003 175.706 174.700 0.005 0.000 0.925 41 T CA 0.250 62.356 62.100 0.010 0.000 1.156 41 T CB -0.033 68.843 68.868 0.013 0.000 0.916 41 T HN 0.455 nan 8.240 nan 0.000 0.601 42 K N 2.663 123.064 120.400 0.002 0.000 2.290 42 K HA 0.197 4.518 4.320 0.001 0.000 0.225 42 K C 1.668 178.264 176.600 -0.007 0.000 1.060 42 K CA 0.053 56.339 56.287 -0.002 0.000 0.903 42 K CB 0.410 32.908 32.500 -0.003 0.000 1.158 42 K HN 0.475 nan 8.250 nan 0.000 0.460 43 D N 0.132 120.524 120.400 -0.014 0.000 2.110 43 D HA 0.062 4.703 4.640 0.001 0.000 0.202 43 D C 0.455 176.740 176.300 -0.026 0.000 0.975 43 D CA 1.130 55.117 54.000 -0.022 0.000 0.839 43 D CB 0.741 41.522 40.800 -0.031 0.000 0.996 43 D HN 0.286 nan 8.370 nan 0.000 0.464 44 A N -0.665 122.138 122.820 -0.030 0.000 2.375 44 A HA 0.391 4.712 4.320 0.001 0.000 0.299 44 A C -1.091 176.472 177.584 -0.035 0.000 1.044 44 A CA -0.460 51.553 52.037 -0.039 0.000 0.585 44 A CB 0.929 19.883 19.000 -0.077 0.000 1.438 44 A HN -0.055 nan 8.150 nan 0.000 0.574 45 T N -0.035 114.493 114.554 -0.045 0.000 2.895 45 T HA 0.585 4.935 4.350 0.001 0.000 0.283 45 T C -0.859 173.959 174.700 0.196 0.000 1.014 45 T CA -0.214 61.921 62.100 0.057 0.000 1.037 45 T CB 0.921 69.822 68.868 0.055 0.000 1.006 45 T HN 0.987 nan 8.240 nan 0.000 0.468 46 V N 5.768 125.770 119.914 0.146 0.000 2.439 46 V HA 0.460 4.580 4.120 0.001 0.000 0.282 46 V C 0.026 176.181 176.094 0.102 0.000 1.039 46 V CA -0.570 61.799 62.300 0.115 0.000 0.913 46 V CB 1.319 33.175 31.823 0.055 0.000 0.983 46 V HN 0.747 nan 8.190 nan 0.000 0.460 47 I N 4.047 124.652 120.570 0.059 0.000 2.337 47 I HA 0.242 4.412 4.170 0.001 0.000 0.285 47 I C 0.437 176.509 176.117 -0.075 0.000 1.041 47 I CA 0.153 61.432 61.300 -0.035 0.000 1.199 47 I CB 1.491 39.423 38.000 -0.114 0.000 1.370 47 I HN 0.574 nan 8.210 nan 0.000 0.470 48 S N 8.287 123.949 115.700 -0.063 0.000 2.411 48 S HA 0.480 4.951 4.470 0.001 0.000 0.304 48 S C 0.030 174.562 174.600 -0.113 0.000 1.098 48 S CA -0.549 57.609 58.200 -0.071 0.000 1.068 48 S CB -0.241 62.936 63.200 -0.039 0.000 1.032 48 S HN 0.529 nan 8.310 nan 0.000 0.511 49 I N 3.521 123.994 120.570 -0.162 0.000 2.905 49 I HA 0.422 4.593 4.170 0.001 0.000 0.297 49 I C -2.582 173.450 176.117 -0.143 0.000 1.358 49 I CA -2.308 58.874 61.300 -0.197 0.000 0.975 49 I CB 1.362 39.126 38.000 -0.393 0.000 1.857 49 I HN 0.269 nan 8.210 nan 0.000 0.612 50 P HA -0.009 nan 4.420 nan 0.000 0.229 50 P C 0.592 177.858 177.300 -0.056 0.000 1.160 50 P CA 0.968 64.030 63.100 -0.065 0.000 0.777 50 P CB 0.191 31.864 31.700 -0.046 0.000 0.814 51 D N -0.801 119.565 120.400 -0.057 0.000 2.348 51 D HA 0.050 4.691 4.640 0.001 0.000 0.211 51 D C 0.685 176.958 176.300 -0.045 0.000 0.998 51 D CA 0.483 54.458 54.000 -0.042 0.000 0.873 51 D CB 0.471 41.252 40.800 -0.032 0.000 0.925 51 D HN 0.254 nan 8.370 nan 0.000 0.524 52 L N 1.226 122.409 121.223 -0.067 0.000 2.322 52 L HA 0.399 4.740 4.340 0.001 0.000 0.279 52 L C 0.124 176.963 176.870 -0.053 0.000 1.036 52 L CA -0.704 54.099 54.840 -0.062 0.000 0.807 52 L CB 2.309 44.308 42.059 -0.101 0.000 1.226 52 L HN -0.291 nan 8.230 nan 0.000 0.433 53 I N 3.242 123.795 120.570 -0.029 0.000 2.396 53 I HA 0.198 4.369 4.170 0.001 0.000 0.292 53 I C -0.648 175.475 176.117 0.009 0.000 0.999 53 I CA -0.593 60.698 61.300 -0.015 0.000 1.310 53 I CB 1.412 39.398 38.000 -0.023 0.000 1.404 53 I HN 0.247 nan 8.210 nan 0.000 0.496 54 L N 7.486 128.735 121.223 0.043 0.000 2.295 54 L HA 0.548 4.888 4.340 0.001 0.000 0.285 54 L C -0.119 176.800 176.870 0.082 0.000 1.035 54 L CA -0.358 54.526 54.840 0.074 0.000 0.806 54 L CB 1.116 43.225 42.059 0.084 0.000 1.214 54 L HN 0.402 nan 8.230 nan 0.000 0.426 55 I N 0.804 121.402 120.570 0.046 0.000 2.957 55 I HA 0.759 4.929 4.170 0.001 0.000 0.310 55 I C -2.583 173.534 176.117 0.000 0.000 1.063 55 I CA -2.610 58.697 61.300 0.011 0.000 1.033 55 I CB 2.045 40.011 38.000 -0.056 0.000 1.230 55 I HN 0.331 nan 8.210 nan 0.000 0.447 56 P HA 0.166 nan 4.420 nan 0.000 0.271 56 P C 0.034 177.309 177.300 -0.042 0.000 1.218 56 P CA -0.011 63.082 63.100 -0.011 0.000 0.780 56 P CB 0.454 32.153 31.700 -0.002 0.000 0.901 57 G N 2.561 111.347 108.800 -0.024 0.000 2.353 57 G HA2 0.161 4.122 3.960 0.001 0.000 0.239 57 G HA3 0.161 4.122 3.960 0.001 0.000 0.239 57 G C -0.194 174.648 174.900 -0.097 0.000 1.295 57 G CA -0.353 44.713 45.100 -0.057 0.000 0.884 57 G HN 0.392 nan 8.290 nan 0.000 0.537 58 L N 1.392 122.470 121.223 -0.242 0.000 2.439 58 L HA 0.477 4.818 4.340 0.001 0.000 0.261 58 L C 0.763 177.600 176.870 -0.056 0.000 1.153 58 L CA -0.156 54.470 54.840 -0.357 0.000 0.808 58 L CB 1.017 42.494 42.059 -0.970 0.000 1.126 58 L HN 0.363 nan 8.230 nan 0.000 0.460 59 M N 1.496 121.194 119.600 0.164 0.000 2.530 59 M HA 0.369 4.850 4.480 0.001 0.000 0.307 59 M C -1.371 175.333 176.300 0.673 0.000 1.161 59 M CA -0.612 54.947 55.300 0.432 0.000 0.903 59 M CB 2.390 35.108 32.600 0.197 0.000 1.711 59 M HN 0.385 nan 8.290 nan 0.000 0.451 60 D N 0.574 121.359 120.400 0.642 0.000 2.502 60 D HA 0.315 4.956 4.640 0.001 0.000 0.249 60 D C 0.206 176.778 176.300 0.453 0.000 1.092 60 D CA -0.073 54.224 54.000 0.495 0.000 0.839 60 D CB 1.809 42.718 40.800 0.181 0.000 1.264 60 D HN 0.694 nan 8.370 nan 0.000 0.511 61 S N 2.328 118.266 115.700 0.397 0.000 2.575 61 S HA 0.035 4.506 4.470 0.001 0.000 0.215 61 S C 0.469 175.177 174.600 0.181 0.000 0.966 61 S CA 0.061 58.519 58.200 0.430 0.000 0.911 61 S CB -0.103 63.337 63.200 0.401 0.000 0.780 61 S HN 0.576 nan 8.310 nan 0.000 0.514 62 H N 0.596 119.652 119.070 -0.022 0.000 2.895 62 H HA 0.527 5.083 4.556 0.001 0.000 0.282 62 H C -0.933 174.267 175.328 -0.213 0.000 1.338 62 H CA -0.578 55.381 56.048 -0.148 0.000 1.595 62 H CB 1.106 30.771 29.762 -0.162 0.000 1.771 62 H HN 0.274 nan 8.280 nan 0.000 0.573 63 V N 0.544 120.298 119.914 -0.266 0.000 3.074 63 V HA 0.561 4.681 4.120 0.001 0.000 0.314 63 V C -0.454 175.345 176.094 -0.490 0.000 1.117 63 V CA -0.806 61.350 62.300 -0.240 0.000 1.014 63 V CB 2.485 34.252 31.823 -0.093 0.000 1.057 63 V HN 0.684 nan 8.190 nan 0.000 0.438 64 H N 2.591 121.683 119.070 0.036 0.000 2.380 64 H HA 0.491 5.047 4.556 0.001 0.000 0.231 64 H C 0.667 176.030 175.328 0.058 0.000 1.415 64 H CA -0.265 55.789 56.048 0.010 0.000 1.433 64 H CB 1.382 31.134 29.762 -0.017 0.000 1.544 64 H HN 0.641 nan 8.280 nan 0.000 0.503 65 I N 0.561 121.112 120.570 -0.030 0.000 2.252 65 I HA -0.143 4.027 4.170 0.001 0.000 0.245 65 I C 1.197 177.216 176.117 -0.163 0.000 1.102 65 I CA 1.042 62.154 61.300 -0.312 0.000 1.385 65 I CB 0.484 38.321 38.000 -0.272 0.000 1.064 65 I HN 0.152 nan 8.210 nan 0.000 0.414 66 V N 1.435 121.316 119.914 -0.054 0.000 2.406 66 V HA 0.734 4.854 4.120 0.001 0.000 0.272 66 V C -0.109 175.985 176.094 0.000 0.000 1.043 66 V CA 0.144 62.436 62.300 -0.014 0.000 0.915 66 V CB 0.369 32.181 31.823 -0.018 0.000 0.988 66 V HN 0.353 nan 8.190 nan 0.000 0.466 67 G N 4.460 113.265 108.800 0.007 0.000 2.351 67 G HA2 0.079 4.040 3.960 0.001 0.000 0.296 67 G HA3 0.079 4.040 3.960 0.001 0.000 0.296 67 G C -1.340 173.507 174.900 -0.088 0.000 1.685 67 G CA -0.874 44.201 45.100 -0.042 0.000 0.936 67 G HN 0.950 nan 8.290 nan 0.000 0.714 68 N N 0.835 119.468 118.700 -0.111 0.000 2.416 68 N HA 0.193 4.934 4.740 0.001 0.000 0.265 68 N C 0.338 175.529 175.510 -0.531 0.000 1.195 68 N CA -0.221 52.714 53.050 -0.190 0.000 0.943 68 N CB 1.076 39.541 38.487 -0.037 0.000 1.115 68 N HN 0.433 nan 8.380 nan 0.000 0.481 69 D N 0.742 120.323 120.400 -1.365 0.000 2.349 69 D HA 0.038 4.679 4.640 0.001 0.000 0.214 69 D C -0.210 175.612 176.300 -0.796 0.000 1.063 69 D CA 0.304 53.525 54.000 -1.298 0.000 0.847 69 D CB 0.244 39.918 40.800 -1.877 0.000 0.933 69 D HN 0.339 nan 8.370 nan 0.000 0.513 70 S N 1.531 117.043 115.700 -0.313 0.000 2.549 70 S HA 0.136 4.606 4.470 0.001 0.000 0.283 70 S C 0.620 175.225 174.600 0.008 0.000 1.320 70 S CA -0.029 58.251 58.200 0.133 0.000 1.058 70 S CB 1.259 64.669 63.200 0.350 0.000 0.882 70 S HN -0.014 nan 8.310 nan 0.000 0.498 71 K N 1.076 121.495 120.400 0.031 0.000 2.316 71 K HA 0.817 5.137 4.320 0.001 0.000 0.234 71 K C 0.574 177.188 176.600 0.023 0.000 1.054 71 K CA -0.367 55.923 56.287 0.005 0.000 0.879 71 K CB 1.098 33.595 32.500 -0.006 0.000 1.252 71 K HN 0.911 nan 8.250 nan 0.000 0.471 72 G N 0.652 109.457 108.800 0.009 0.000 2.757 72 G HA2 -0.230 3.731 3.960 0.001 0.000 0.638 72 G HA3 -0.230 3.731 3.960 0.001 0.000 0.638 72 G C 0.398 175.303 174.900 0.008 0.000 1.344 72 G CA 0.085 45.191 45.100 0.011 0.000 0.855 72 G HN 0.546 nan 8.290 nan 0.000 0.537 73 E N 0.513 120.717 120.200 0.007 0.000 2.150 73 E HA -0.061 4.290 4.350 0.001 0.000 0.193 73 E C 2.288 178.893 176.600 0.008 0.000 0.985 73 E CA 1.638 58.040 56.400 0.004 0.000 0.814 73 E CB -0.124 29.578 29.700 0.003 0.000 0.752 73 E HN 0.826 nan 8.360 nan 0.000 0.466 74 E N 0.912 121.121 120.200 0.016 0.000 2.333 74 E HA -0.151 4.199 4.350 0.001 0.000 0.198 74 E C 1.657 178.272 176.600 0.026 0.000 1.007 74 E CA 1.387 57.800 56.400 0.021 0.000 0.845 74 E CB -0.096 29.620 29.700 0.027 0.000 0.766 74 E HN 0.183 nan 8.360 nan 0.000 0.507 75 S N -0.542 115.174 115.700 0.028 0.000 2.540 75 S HA 0.121 4.592 4.470 0.001 0.000 0.218 75 S C 1.594 176.201 174.600 0.012 0.000 0.977 75 S CA -0.380 57.841 58.200 0.034 0.000 0.918 75 S CB -0.013 63.216 63.200 0.049 0.000 0.806 75 S HN 0.179 nan 8.310 nan 0.000 0.496 76 I N 2.227 122.797 120.570 -0.001 0.000 2.394 76 I HA 0.156 4.327 4.170 0.001 0.000 0.251 76 I C 1.965 178.066 176.117 -0.028 0.000 1.136 76 I CA 1.194 62.483 61.300 -0.018 0.000 1.425 76 I CB -0.220 37.768 38.000 -0.020 0.000 1.079 76 I HN 0.456 nan 8.210 nan 0.000 0.425 77 A N -0.595 122.216 122.820 -0.016 0.000 2.630 77 A HA 0.246 4.566 4.320 0.001 0.000 0.290 77 A C 0.048 177.627 177.584 -0.009 0.000 1.267 77 A CA -0.440 51.584 52.037 -0.021 0.000 0.950 77 A CB -0.592 18.399 19.000 -0.015 0.000 1.144 77 A HN 0.177 nan 8.150 nan 0.000 0.527 78 D N 1.782 122.182 120.400 -0.000 0.000 2.414 78 D HA 0.241 4.882 4.640 0.001 0.000 0.242 78 D C 1.058 177.365 176.300 0.012 0.000 1.129 78 D CA 0.595 54.608 54.000 0.020 0.000 0.885 78 D CB 1.253 42.078 40.800 0.042 0.000 1.198 78 D HN 0.446 nan 8.370 nan 0.000 0.437 79 S N 0.429 116.151 115.700 0.037 0.000 2.634 79 S HA 0.094 4.565 4.470 0.001 0.000 0.261 79 S C 1.431 176.044 174.600 0.022 0.000 1.271 79 S CA 0.041 58.267 58.200 0.043 0.000 0.985 79 S CB 1.020 64.291 63.200 0.117 0.000 0.968 79 S HN 0.392 nan 8.310 nan 0.000 0.568 80 S N -0.151 115.524 115.700 -0.042 0.000 2.447 80 S HA -0.138 4.333 4.470 0.001 0.000 0.233 80 S C 1.501 176.020 174.600 -0.135 0.000 1.006 80 S CA 0.776 58.905 58.200 -0.119 0.000 0.957 80 S CB -1.006 62.075 63.200 -0.198 0.000 0.773 80 S HN 0.823 nan 8.310 nan 0.000 0.507 81 H N 0.208 119.281 119.070 0.004 0.000 2.491 81 H HA 0.083 4.640 4.556 0.001 0.000 0.290 81 H C 1.936 177.280 175.328 0.027 0.000 1.050 81 H CA 1.571 57.625 56.048 0.009 0.000 1.309 81 H CB -0.243 29.518 29.762 -0.002 0.000 1.392 81 H HN 0.465 nan 8.280 nan 0.000 0.554 82 M N 0.643 120.330 119.600 0.145 0.000 2.175 82 M HA -0.020 4.461 4.480 0.001 0.000 0.264 82 M C 2.410 178.856 176.300 0.243 0.000 1.063 82 M CA 1.457 56.853 55.300 0.159 0.000 1.119 82 M CB -0.587 32.116 32.600 0.171 0.000 1.377 82 M HN 0.164 nan 8.290 nan 0.000 0.415 83 G N -1.521 107.377 108.800 0.163 0.000 2.422 83 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 83 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 83 G C 1.417 176.394 174.900 0.128 0.000 1.146 83 G CA 1.393 46.579 45.100 0.143 0.000 0.769 83 G HN 0.501 nan 8.290 nan 0.000 0.547 84 T N 0.808 115.406 114.554 0.074 0.000 2.777 84 T HA -0.088 4.263 4.350 0.001 0.000 0.266 84 T C 2.569 177.307 174.700 0.063 0.000 1.040 84 T CA 1.117 63.250 62.100 0.055 0.000 1.141 84 T CB -0.253 68.642 68.868 0.046 0.000 0.868 84 T HN 0.061 nan 8.240 nan 0.000 0.444 85 V N -0.056 119.892 119.914 0.057 0.000 2.287 85 V HA -0.212 3.908 4.120 0.001 0.000 0.248 85 V C 2.092 178.156 176.094 -0.049 0.000 1.053 85 V CA 1.597 63.878 62.300 -0.032 0.000 1.027 85 V CB -0.756 31.002 31.823 -0.109 0.000 0.646 85 V HN 0.601 nan 8.190 nan 0.000 0.447 86 W N 0.463 121.751 121.300 -0.020 0.000 2.374 86 W HA -0.066 4.594 4.660 0.001 0.000 0.288 86 W C 2.492 178.971 176.519 -0.066 0.000 1.218 86 W CA 1.220 58.546 57.345 -0.031 0.000 1.245 86 W CB -0.749 28.698 29.460 -0.022 0.000 1.126 86 W HN 0.316 nan 8.180 nan 0.000 0.545 87 G N -0.058 108.840 108.800 0.162 0.000 2.440 87 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 87 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 87 G C 1.412 176.307 174.900 -0.009 0.000 1.154 87 G CA 1.618 46.737 45.100 0.031 0.000 0.767 87 G HN 0.147 nan 8.290 nan 0.000 0.552 88 V N 0.519 120.432 119.914 -0.002 0.000 2.295 88 V HA -0.191 3.930 4.120 0.001 0.000 0.246 88 V C 3.033 179.111 176.094 -0.027 0.000 1.049 88 V CA 1.600 63.886 62.300 -0.024 0.000 1.024 88 V CB -0.588 31.217 31.823 -0.031 0.000 0.648 88 V HN 0.251 nan 8.190 nan 0.000 0.447 89 V N 0.763 120.666 119.914 -0.019 0.000 2.287 89 V HA -0.250 3.871 4.120 0.001 0.000 0.248 89 V C 2.279 178.391 176.094 0.031 0.000 1.053 89 V CA 2.268 64.567 62.300 -0.002 0.000 1.027 89 V CB -0.827 30.983 31.823 -0.022 0.000 0.646 89 V HN 0.582 nan 8.190 nan 0.000 0.447 90 N N 0.191 118.905 118.700 0.024 0.000 2.331 90 N HA -0.019 4.722 4.740 0.001 0.000 0.180 90 N C 1.830 177.252 175.510 -0.146 0.000 1.019 90 N CA 1.363 54.360 53.050 -0.089 0.000 0.881 90 N CB -0.345 37.929 38.487 -0.355 0.000 0.972 90 N HN 0.491 nan 8.380 nan 0.000 0.435 91 A N 1.215 123.965 122.820 -0.116 0.000 1.898 91 A HA -0.173 4.147 4.320 0.001 0.000 0.216 91 A C 2.190 179.735 177.584 -0.065 0.000 1.181 91 A CA 1.623 53.602 52.037 -0.097 0.000 0.620 91 A CB -0.550 18.401 19.000 -0.081 0.000 0.819 91 A HN 0.403 nan 8.150 nan 0.000 0.442 92 E N 0.092 120.264 120.200 -0.047 0.000 2.031 92 E HA -0.226 4.125 4.350 0.001 0.000 0.193 92 E C 1.945 178.544 176.600 -0.002 0.000 0.994 92 E CA 1.638 58.017 56.400 -0.034 0.000 0.800 92 E CB -0.165 29.527 29.700 -0.015 0.000 0.752 92 E HN 0.582 nan 8.360 nan 0.000 0.447 93 K N -0.394 120.021 120.400 0.025 0.000 2.113 93 K HA -0.136 4.184 4.320 0.001 0.000 0.208 93 K C 2.228 178.877 176.600 0.081 0.000 1.047 93 K CA 1.787 58.113 56.287 0.065 0.000 0.928 93 K CB -0.163 32.395 32.500 0.097 0.000 0.716 93 K HN 0.191 nan 8.250 nan 0.000 0.446 94 T N 1.649 116.234 114.554 0.052 0.000 2.737 94 T HA -0.117 4.233 4.350 0.001 0.000 0.265 94 T C 1.724 176.511 174.700 0.144 0.000 1.038 94 T CA 0.959 63.106 62.100 0.078 0.000 1.144 94 T CB -0.158 68.718 68.868 0.014 0.000 0.866 94 T HN 0.096 nan 8.240 nan 0.000 0.434 95 L N 0.988 122.241 121.223 0.051 0.000 2.027 95 L HA 0.047 4.388 4.340 0.001 0.000 0.206 95 L C 2.109 178.993 176.870 0.024 0.000 1.074 95 L CA 1.678 56.518 54.840 0.000 0.000 0.745 95 L CB -0.626 41.334 42.059 -0.165 0.000 0.898 95 L HN 0.128 nan 8.230 nan 0.000 0.433 96 M N -0.507 119.112 119.600 0.032 0.000 2.446 96 M HA -0.044 4.437 4.480 0.001 0.000 0.263 96 M C 2.041 178.401 176.300 0.099 0.000 1.066 96 M CA 1.304 56.637 55.300 0.055 0.000 1.087 96 M CB -1.645 30.989 32.600 0.057 0.000 1.406 96 M HN 0.459 nan 8.290 nan 0.000 0.459 97 A N -0.522 122.399 122.820 0.168 0.000 2.238 97 A HA 0.427 4.748 4.320 0.001 0.000 0.208 97 A C 1.633 179.371 177.584 0.257 0.000 1.177 97 A CA 0.821 53.011 52.037 0.254 0.000 0.804 97 A CB -0.670 18.541 19.000 0.351 0.000 0.823 97 A HN 0.629 nan 8.150 nan 0.000 0.482 98 G N -1.944 106.939 108.800 0.138 0.000 2.131 98 G HA2 -0.228 3.732 3.960 0.001 0.000 0.223 98 G HA3 -0.228 3.732 3.960 0.001 0.000 0.223 98 G C -0.164 174.642 174.900 -0.156 0.000 0.990 98 G CA -0.032 45.049 45.100 -0.033 0.000 0.671 98 G HN 0.339 nan 8.290 nan 0.000 0.521 99 F N 1.521 121.501 119.950 0.050 0.000 2.385 99 F HA 0.504 5.032 4.527 0.001 0.000 0.360 99 F C 1.618 177.440 175.800 0.037 0.000 1.122 99 F CA 0.263 58.305 58.000 0.070 0.000 1.090 99 F CB 1.853 40.919 39.000 0.110 0.000 1.150 99 F HN 0.104 nan 8.300 nan 0.000 0.472 100 T N -2.394 112.248 114.554 0.148 0.000 2.990 100 T HA 0.160 4.510 4.350 0.001 0.000 0.249 100 T C 0.510 175.281 174.700 0.118 0.000 1.039 100 T CA 0.122 62.273 62.100 0.085 0.000 1.036 100 T CB 0.160 69.054 68.868 0.045 0.000 0.994 100 T HN 0.385 nan 8.240 nan 0.000 0.489 101 T N 2.557 117.231 114.554 0.199 0.000 2.937 101 T HA 0.653 5.004 4.350 0.001 0.000 0.297 101 T C -0.760 174.149 174.700 0.350 0.000 0.991 101 T CA -0.688 61.557 62.100 0.242 0.000 0.990 101 T CB 1.931 70.975 68.868 0.294 0.000 0.991 101 T HN 0.432 nan 8.240 nan 0.000 0.440 102 V N 1.199 121.229 119.914 0.193 0.000 3.001 102 V HA 0.765 4.885 4.120 0.001 0.000 0.314 102 V C -0.547 175.456 176.094 -0.152 0.000 1.099 102 V CA -1.513 60.872 62.300 0.142 0.000 0.989 102 V CB 2.234 34.109 31.823 0.086 0.000 1.040 102 V HN 0.803 nan 8.190 nan 0.000 0.434 103 R N 2.201 122.570 120.500 -0.219 0.000 2.272 103 R HA 0.420 4.761 4.340 0.001 0.000 0.323 103 R C -0.437 175.703 176.300 -0.267 0.000 1.002 103 R CA -0.289 55.572 56.100 -0.398 0.000 0.900 103 R CB 0.478 30.457 30.300 -0.534 0.000 1.151 103 R HN 0.968 nan 8.270 nan 0.000 0.507 104 N N 2.091 120.646 118.700 -0.242 0.000 2.470 104 N HA 0.028 4.769 4.740 0.001 0.000 0.268 104 N C 0.100 175.450 175.510 -0.267 0.000 1.136 104 N CA -0.046 52.856 53.050 -0.247 0.000 0.961 104 N CB 1.469 39.861 38.487 -0.159 0.000 1.067 104 N HN 0.307 nan 8.380 nan 0.000 0.468 105 V N 2.059 121.729 119.914 -0.407 0.000 3.380 105 V HA 0.516 4.637 4.120 0.001 0.000 0.307 105 V C 0.173 176.194 176.094 -0.123 0.000 1.434 105 V CA 0.387 62.474 62.300 -0.355 0.000 1.075 105 V CB -0.198 31.255 31.823 -0.617 0.000 0.954 105 V HN 0.801 nan 8.190 nan 0.000 0.444 106 G N 0.197 109.007 108.800 0.017 0.000 2.139 106 G HA2 0.662 4.622 3.960 0.001 0.000 0.315 106 G HA3 0.662 4.622 3.960 0.001 0.000 0.315 106 G C -1.062 173.903 174.900 0.108 0.000 1.599 106 G CA 0.345 45.514 45.100 0.115 0.000 0.960 106 G HN 0.705 nan 8.290 nan 0.000 0.615 107 A N 0.673 123.487 122.820 -0.010 0.000 2.612 107 A HA 1.050 5.371 4.320 0.001 0.000 0.293 107 A C -0.086 177.422 177.584 -0.127 0.000 1.075 107 A CA 0.031 52.038 52.037 -0.050 0.000 0.680 107 A CB 1.330 20.309 19.000 -0.036 0.000 1.279 107 A HN 2.414 nan 8.150 nan 0.000 0.411 108 A N 0.724 123.460 122.820 -0.140 0.000 2.282 108 A HA 0.681 5.001 4.320 0.001 0.000 0.319 108 A C 0.594 178.042 177.584 -0.225 0.000 1.121 108 A CA 0.007 51.928 52.037 -0.192 0.000 0.836 108 A CB -0.009 18.904 19.000 -0.145 0.000 1.146 108 A HN 1.569 nan 8.150 nan 0.000 0.494 109 N N -0.781 117.742 118.700 -0.295 0.000 2.753 109 N HA -0.260 4.481 4.740 0.001 0.000 0.251 109 N C -0.606 174.845 175.510 -0.097 0.000 1.097 109 N CA 1.702 54.627 53.050 -0.208 0.000 0.786 109 N CB -1.876 36.528 38.487 -0.140 0.000 1.137 109 N HN 0.959 nan 8.380 nan 0.000 0.566 110 Y N -3.203 117.062 120.300 -0.059 0.000 4.079 110 Y HA -0.307 4.244 4.550 0.001 0.000 0.223 110 Y C 1.556 177.429 175.900 -0.044 0.000 1.155 110 Y CA 0.799 58.875 58.100 -0.039 0.000 1.805 110 Y CB -2.116 36.323 38.460 -0.035 0.000 1.571 110 Y HN 0.418 nan 8.280 nan 0.000 0.654 111 A N 0.293 123.118 122.820 0.007 0.000 2.014 111 A HA -0.174 4.146 4.320 0.001 0.000 0.218 111 A C 2.074 179.661 177.584 0.004 0.000 1.163 111 A CA 1.487 53.519 52.037 -0.008 0.000 0.652 111 A CB -0.313 18.653 19.000 -0.057 0.000 0.808 111 A HN 0.602 nan 8.150 nan 0.000 0.449 112 D N 0.683 121.083 120.400 0.000 0.000 2.144 112 D HA -0.169 4.471 4.640 0.001 0.000 0.199 112 D C 1.882 178.194 176.300 0.020 0.000 0.984 112 D CA 1.853 55.852 54.000 -0.002 0.000 0.834 112 D CB -1.301 39.489 40.800 -0.018 0.000 0.955 112 D HN 0.579 nan 8.370 nan 0.000 0.465 113 V N -0.574 119.380 119.914 0.066 0.000 2.548 113 V HA -0.125 3.996 4.120 0.001 0.000 0.249 113 V C 2.166 178.284 176.094 0.041 0.000 1.055 113 V CA 1.842 64.180 62.300 0.064 0.000 1.065 113 V CB -0.552 31.333 31.823 0.103 0.000 0.681 113 V HN 0.099 nan 8.190 nan 0.000 0.462 114 S N 0.534 116.260 115.700 0.043 0.000 2.368 114 S HA -0.100 4.370 4.470 0.001 0.000 0.224 114 S C 1.939 176.549 174.600 0.016 0.000 1.029 114 S CA 1.663 59.881 58.200 0.030 0.000 0.988 114 S CB -0.239 62.981 63.200 0.033 0.000 0.838 114 S HN 0.539 nan 8.310 nan 0.000 0.462 115 V N 2.108 122.026 119.914 0.008 0.000 2.307 115 V HA -0.131 3.990 4.120 0.001 0.000 0.245 115 V C 2.542 178.629 176.094 -0.011 0.000 1.045 115 V CA 1.714 64.011 62.300 -0.005 0.000 1.024 115 V CB -0.633 31.179 31.823 -0.017 0.000 0.651 115 V HN 0.402 nan 8.190 nan 0.000 0.449 116 R N 0.273 120.766 120.500 -0.011 0.000 2.083 116 R HA -0.220 4.121 4.340 0.001 0.000 0.237 116 R C 1.963 178.260 176.300 -0.004 0.000 1.137 116 R CA 2.346 58.438 56.100 -0.014 0.000 0.951 116 R CB -0.433 29.858 30.300 -0.015 0.000 0.851 116 R HN 0.487 nan 8.270 nan 0.000 0.434 117 D N 0.249 120.652 120.400 0.005 0.000 2.144 117 D HA -0.081 4.559 4.640 0.001 0.000 0.200 117 D C 1.738 178.043 176.300 0.009 0.000 0.978 117 D CA 1.403 55.408 54.000 0.008 0.000 0.833 117 D CB -0.240 40.568 40.800 0.013 0.000 0.961 117 D HN 0.399 nan 8.370 nan 0.000 0.470 118 A N 0.565 123.389 122.820 0.007 0.000 1.902 118 A HA -0.138 4.182 4.320 0.001 0.000 0.217 118 A C 2.323 179.911 177.584 0.006 0.000 1.181 118 A CA 0.899 52.941 52.037 0.007 0.000 0.623 118 A CB -0.698 18.306 19.000 0.005 0.000 0.818 118 A HN 0.187 nan 8.150 nan 0.000 0.443 119 I N -0.693 119.876 120.570 -0.002 0.000 2.142 119 I HA -0.241 3.929 4.170 0.001 0.000 0.240 119 I C 2.627 178.749 176.117 0.009 0.000 1.078 119 I CA 1.632 62.929 61.300 -0.006 0.000 1.343 119 I CB -0.324 37.661 38.000 -0.025 0.000 1.046 119 I HN 0.409 nan 8.210 nan 0.000 0.405 120 E N 1.368 121.573 120.200 0.009 0.000 2.118 120 E HA -0.241 4.109 4.350 0.001 0.000 0.195 120 E C 2.182 178.796 176.600 0.024 0.000 0.992 120 E CA 1.405 57.815 56.400 0.017 0.000 0.804 120 E CB 0.035 29.742 29.700 0.011 0.000 0.741 120 E HN 0.449 nan 8.360 nan 0.000 0.458 121 R N -1.274 119.239 120.500 0.021 0.000 2.299 121 R HA 0.035 4.375 4.340 0.001 0.000 0.197 121 R C 1.352 177.671 176.300 0.031 0.000 0.971 121 R CA 0.553 56.667 56.100 0.023 0.000 1.030 121 R CB 0.196 30.507 30.300 0.018 0.000 0.932 121 R HN 0.269 nan 8.270 nan 0.000 0.477 122 G N 0.286 109.109 108.800 0.037 0.000 2.147 122 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 122 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 122 G C 0.691 175.617 174.900 0.043 0.000 1.005 122 G CA 0.277 45.408 45.100 0.053 0.000 0.713 122 G HN 0.193 nan 8.290 nan 0.000 0.515 123 V N 0.134 120.065 119.914 0.029 0.000 2.379 123 V HA 0.195 4.315 4.120 0.001 0.000 0.245 123 V C 1.614 177.721 176.094 0.022 0.000 1.044 123 V CA 2.126 64.440 62.300 0.022 0.000 1.036 123 V CB -0.444 31.388 31.823 0.014 0.000 0.664 123 V HN 0.811 nan 8.190 nan 0.000 0.453 124 I N -3.080 117.501 120.570 0.018 0.000 3.042 124 I HA 0.599 4.770 4.170 0.001 0.000 0.310 124 I C -1.020 175.101 176.117 0.007 0.000 1.117 124 I CA -1.063 60.244 61.300 0.011 0.000 1.003 124 I CB 1.951 39.947 38.000 -0.006 0.000 1.228 124 I HN -0.142 nan 8.210 nan 0.000 0.443 125 N N 1.825 120.521 118.700 -0.006 0.000 2.498 125 N HA 0.777 5.517 4.740 0.001 0.000 0.287 125 N C -0.143 175.287 175.510 -0.133 0.000 1.097 125 N CA -0.164 52.837 53.050 -0.082 0.000 0.973 125 N CB 1.718 40.166 38.487 -0.066 0.000 1.153 125 N HN 1.065 nan 8.380 nan 0.000 0.472 126 G N 0.608 109.283 108.800 -0.208 0.000 2.322 126 G HA2 0.292 4.253 3.960 0.001 0.000 0.295 126 G HA3 0.292 4.253 3.960 0.001 0.000 0.295 126 G C -3.295 171.512 174.900 -0.155 0.000 1.369 126 G CA -0.724 44.283 45.100 -0.154 0.000 0.821 126 G HN 0.292 nan 8.290 nan 0.000 0.536 127 P HA 0.302 nan 4.420 nan 0.000 0.274 127 P C 0.055 177.342 177.300 -0.021 0.000 1.246 127 P CA 0.064 63.146 63.100 -0.030 0.000 0.795 127 P CB 0.573 32.297 31.700 0.040 0.000 1.006 128 T N 2.272 116.832 114.554 0.009 0.000 2.817 128 T HA 0.197 4.547 4.350 0.001 0.000 0.295 128 T C 0.550 175.247 174.700 -0.005 0.000 0.958 128 T CA 0.416 62.521 62.100 0.009 0.000 1.157 128 T CB -0.592 68.296 68.868 0.033 0.000 0.898 128 T HN 0.238 nan 8.240 nan 0.000 0.536 129 M N 4.129 123.708 119.600 -0.036 0.000 2.209 129 M HA 0.404 4.884 4.480 0.001 0.000 0.355 129 M C -0.423 175.815 176.300 -0.104 0.000 1.171 129 M CA -0.533 54.723 55.300 -0.074 0.000 1.069 129 M CB 1.234 33.793 32.600 -0.067 0.000 1.622 129 M HN 0.291 nan 8.290 nan 0.000 0.459 130 L N 4.629 125.738 121.223 -0.190 0.000 2.265 130 L HA 0.581 4.921 4.340 0.001 0.000 0.289 130 L C -0.375 176.386 176.870 -0.181 0.000 1.033 130 L CA -0.946 53.770 54.840 -0.207 0.000 0.814 130 L CB 1.145 42.990 42.059 -0.356 0.000 1.203 130 L HN 0.514 nan 8.230 nan 0.000 0.423 131 V N 0.144 119.995 119.914 -0.104 0.000 2.769 131 V HA 0.556 4.676 4.120 0.001 0.000 0.312 131 V C 0.609 176.679 176.094 -0.040 0.000 1.058 131 V CA -0.142 62.114 62.300 -0.074 0.000 0.952 131 V CB 1.760 33.564 31.823 -0.032 0.000 1.019 131 V HN 0.801 nan 8.190 nan 0.000 0.445 132 S N 1.407 117.086 115.700 -0.036 0.000 2.497 132 S HA 0.526 4.997 4.470 0.001 0.000 0.218 132 S C 1.207 175.829 174.600 0.037 0.000 1.023 132 S CA 0.659 58.855 58.200 -0.007 0.000 0.913 132 S CB -0.347 62.835 63.200 -0.030 0.000 0.800 132 S HN 2.629 nan 8.310 nan 0.000 0.505 133 G N 1.870 110.689 108.800 0.032 0.000 2.698 133 G HA2 -0.145 3.815 3.960 0.001 0.000 0.233 133 G HA3 -0.145 3.815 3.960 0.001 0.000 0.233 133 G C -3.179 171.663 174.900 -0.096 0.000 1.352 133 G CA -0.581 44.513 45.100 -0.009 0.000 0.879 133 G HN 0.455 nan 8.290 nan 0.000 0.567 134 P HA 0.475 nan 4.420 nan 0.000 0.267 134 P C 0.268 177.554 177.300 -0.024 0.000 1.205 134 P CA 0.746 63.766 63.100 -0.133 0.000 0.765 134 P CB 0.844 32.433 31.700 -0.185 0.000 0.828 135 A N 4.726 127.547 122.820 0.001 0.000 2.462 135 A HA 0.292 4.613 4.320 0.001 0.000 0.243 135 A C 0.108 177.757 177.584 0.108 0.000 1.076 135 A CA -0.239 51.838 52.037 0.067 0.000 0.773 135 A CB -0.326 18.710 19.000 0.061 0.000 1.010 135 A HN 0.501 nan 8.150 nan 0.000 0.493 136 L N 2.108 123.454 121.223 0.205 0.000 2.312 136 L HA 0.675 5.016 4.340 0.001 0.000 0.281 136 L C 0.717 177.835 176.870 0.413 0.000 1.070 136 L CA -0.185 54.815 54.840 0.266 0.000 0.805 136 L CB 1.029 43.233 42.059 0.242 0.000 1.174 136 L HN 0.846 nan 8.230 nan 0.000 0.434 137 G N 2.187 111.158 108.800 0.286 0.000 2.684 137 G HA2 0.611 4.571 3.960 0.001 0.000 0.290 137 G HA3 0.611 4.571 3.960 0.001 0.000 0.290 137 G C -0.876 173.876 174.900 -0.247 0.000 1.425 137 G CA -0.828 44.309 45.100 0.061 0.000 0.822 137 G HN 0.645 nan 8.290 nan 0.000 0.482 138 I N -1.701 118.512 120.570 -0.594 0.000 2.945 138 I HA 0.529 4.700 4.170 0.001 0.000 0.292 138 I C 0.428 176.422 176.117 -0.206 0.000 1.093 138 I CA -0.550 60.480 61.300 -0.451 0.000 1.336 138 I CB 0.741 38.442 38.000 -0.499 0.000 1.435 138 I HN 0.304 nan 8.210 nan 0.000 0.593 139 T N 3.980 118.451 114.554 -0.139 0.000 2.792 139 T HA 0.294 4.644 4.350 0.001 0.000 0.286 139 T C 1.043 175.694 174.700 -0.081 0.000 0.970 139 T CA 1.176 63.221 62.100 -0.090 0.000 1.187 139 T CB -0.007 68.824 68.868 -0.061 0.000 0.915 139 T HN 1.232 nan 8.240 nan 0.000 0.529 140 G N 2.845 111.604 108.800 -0.068 0.000 2.143 140 G HA2 -0.159 3.802 3.960 0.001 0.000 0.249 140 G HA3 -0.159 3.802 3.960 0.001 0.000 0.249 140 G C 0.506 175.378 174.900 -0.046 0.000 0.981 140 G CA -0.153 44.917 45.100 -0.050 0.000 0.665 140 G HN 1.110 nan 8.290 nan 0.000 0.528 141 G N -1.570 107.191 108.800 -0.065 0.000 2.563 141 G HA2 0.450 4.411 3.960 0.001 0.000 0.283 141 G HA3 0.450 4.411 3.960 0.001 0.000 0.283 141 G C 0.635 175.540 174.900 0.007 0.000 1.309 141 G CA 0.560 45.639 45.100 -0.035 0.000 1.022 141 G HN 0.621 nan 8.290 nan 0.000 0.501 142 H N -1.475 117.571 119.070 -0.040 0.000 2.387 142 H HA -0.098 4.459 4.556 0.001 0.000 0.299 142 H C 2.245 177.517 175.328 -0.094 0.000 1.090 142 H CA 2.051 58.056 56.048 -0.071 0.000 1.332 142 H CB -0.253 29.447 29.762 -0.104 0.000 1.386 142 H HN 0.279 nan 8.280 nan 0.000 0.516 143 c N 0.543 119.050 118.600 -0.155 0.000 2.448 143 c HA 0.010 4.580 4.570 0.001 0.000 0.280 143 c C 0.959 174.974 174.090 -0.126 0.000 1.398 143 c CA 0.072 56.303 56.329 -0.163 0.000 1.774 143 c CB -0.708 41.796 42.510 -0.010 0.000 1.888 143 c HN 0.578 nan 8.230 nan 0.000 0.519 144 D N -0.513 119.829 120.400 -0.097 0.000 2.339 144 D HA 0.093 4.733 4.640 0.001 0.000 0.245 144 D C -0.298 175.991 176.300 -0.019 0.000 1.115 144 D CA 0.109 54.071 54.000 -0.063 0.000 0.917 144 D CB 0.383 41.142 40.800 -0.069 0.000 1.192 144 D HN 0.448 nan 8.370 nan 0.000 0.428 145 H N 2.119 121.161 119.070 -0.046 0.000 2.741 145 H HA 0.317 4.873 4.556 0.001 0.000 0.282 145 H C -0.438 174.922 175.328 0.054 0.000 1.122 145 H CA -0.447 55.618 56.048 0.029 0.000 1.293 145 H CB 0.017 29.894 29.762 0.191 0.000 1.415 145 H HN 0.126 nan 8.280 nan 0.000 0.472 146 N N 5.454 123.988 118.700 -0.275 0.000 2.558 146 N HA 0.058 4.799 4.740 0.001 0.000 0.281 146 N C -0.016 175.324 175.510 -0.283 0.000 1.219 146 N CA 0.089 53.021 53.050 -0.196 0.000 0.942 146 N CB 0.532 38.952 38.487 -0.112 0.000 1.241 146 N HN 0.595 nan 8.380 nan 0.000 0.511 147 L N -0.500 120.406 121.223 -0.529 0.000 2.664 147 L HA 0.334 4.675 4.340 0.001 0.000 0.233 147 L C 0.456 177.211 176.870 -0.193 0.000 1.113 147 L CA 0.436 55.044 54.840 -0.386 0.000 0.896 147 L CB 0.312 42.067 42.059 -0.506 0.000 1.163 147 L HN 0.123 nan 8.230 nan 0.000 0.497 148 L N -0.079 121.069 121.223 -0.125 0.000 2.334 148 L HA 0.426 4.766 4.340 0.001 0.000 0.275 148 L C -1.829 175.057 176.870 0.026 0.000 1.036 148 L CA -1.943 52.830 54.840 -0.112 0.000 0.807 148 L CB 0.877 42.819 42.059 -0.195 0.000 1.231 148 L HN -0.132 nan 8.230 nan 0.000 0.438 149 P HA 0.029 nan 4.420 nan 0.000 0.267 149 P C -2.027 175.418 177.300 0.242 0.000 1.201 149 P CA -0.839 62.380 63.100 0.198 0.000 0.775 149 P CB -0.009 31.872 31.700 0.301 0.000 0.854 150 P HA -0.140 nan 4.420 nan 0.000 0.222 150 P C 0.845 178.210 177.300 0.109 0.000 1.147 150 P CA 1.273 64.442 63.100 0.114 0.000 0.790 150 P CB 0.237 31.975 31.700 0.063 0.000 0.780 151 E N -0.710 119.544 120.200 0.089 0.000 2.153 151 E HA -0.118 4.233 4.350 0.001 0.000 0.194 151 E C 1.642 178.197 176.600 -0.075 0.000 0.988 151 E CA 1.055 57.437 56.400 -0.030 0.000 0.811 151 E CB -0.923 28.701 29.700 -0.127 0.000 0.746 151 E HN 0.309 nan 8.360 nan 0.000 0.466 152 F N 0.247 120.223 119.950 0.044 0.000 2.325 152 F HA -0.002 4.525 4.527 0.001 0.000 0.299 152 F C 0.903 176.760 175.800 0.094 0.000 1.090 152 F CA 0.823 58.862 58.000 0.065 0.000 1.392 152 F CB -0.403 38.640 39.000 0.073 0.000 1.053 152 F HN -0.058 nan 8.300 nan 0.000 0.521 153 N N -0.707 118.145 118.700 0.253 0.000 2.714 153 N HA -0.322 4.418 4.740 0.001 0.000 0.252 153 N C -0.613 175.015 175.510 0.197 0.000 1.014 153 N CA 0.057 53.208 53.050 0.168 0.000 0.735 153 N CB -1.296 37.248 38.487 0.094 0.000 0.924 153 N HN 0.373 nan 8.380 nan 0.000 0.540 154 Y N 0.452 120.828 120.300 0.128 0.000 2.365 154 Y HA 0.518 5.069 4.550 0.001 0.000 0.340 154 Y C -0.286 175.653 175.900 0.066 0.000 1.016 154 Y CA -0.327 57.830 58.100 0.096 0.000 1.196 154 Y CB 0.873 39.391 38.460 0.096 0.000 1.167 154 Y HN 0.082 nan 8.280 nan 0.000 0.509 155 S N 4.199 119.552 115.700 -0.579 0.000 2.500 155 S HA 0.440 4.910 4.470 0.001 0.000 0.301 155 S C -0.663 173.413 174.600 -0.873 0.000 1.092 155 S CA -0.868 56.992 58.200 -0.566 0.000 1.030 155 S CB 1.086 64.139 63.200 -0.245 0.000 1.031 155 S HN 0.837 nan 8.310 nan 0.000 0.483 156 S N 1.721 117.040 115.700 -0.634 0.000 2.617 156 S HA 0.253 4.723 4.470 0.001 0.000 0.259 156 S C 1.082 175.553 174.600 -0.215 0.000 1.301 156 S CA -0.515 57.440 58.200 -0.408 0.000 0.984 156 S CB 0.304 63.424 63.200 -0.134 0.000 0.954 156 S HN 0.807 nan 8.310 nan 0.000 0.572 157 E N 0.887 121.011 120.200 -0.127 0.000 2.097 157 E HA -0.127 4.224 4.350 0.001 0.000 0.196 157 E C 1.728 178.297 176.600 -0.051 0.000 1.000 157 E CA 1.299 57.648 56.400 -0.084 0.000 0.804 157 E CB -0.730 28.908 29.700 -0.103 0.000 0.740 157 E HN 0.886 nan 8.360 nan 0.000 0.454 158 G N -0.033 108.741 108.800 -0.044 0.000 3.233 158 G HA2 0.105 4.066 3.960 0.001 0.000 0.227 158 G HA3 0.105 4.066 3.960 0.001 0.000 0.227 158 G C 0.095 175.015 174.900 0.033 0.000 1.175 158 G CA -0.287 44.819 45.100 0.009 0.000 0.781 158 G HN 0.007 nan 8.290 nan 0.000 0.542 159 V N 1.851 121.758 119.914 -0.012 0.000 2.485 159 V HA 0.307 4.427 4.120 0.001 0.000 0.287 159 V C 0.394 176.502 176.094 0.025 0.000 1.022 159 V CA -0.243 62.050 62.300 -0.013 0.000 1.067 159 V CB 0.531 32.311 31.823 -0.072 0.000 0.967 159 V HN 0.243 nan 8.190 nan 0.000 0.479 160 V N 1.653 121.610 119.914 0.072 0.000 2.876 160 V HA 0.708 4.828 4.120 0.001 0.000 0.312 160 V C -0.418 175.744 176.094 0.113 0.000 1.085 160 V CA -0.700 61.665 62.300 0.109 0.000 0.945 160 V CB 2.599 34.516 31.823 0.156 0.000 1.017 160 V HN 0.665 nan 8.190 nan 0.000 0.428 161 D N 1.750 122.206 120.400 0.094 0.000 2.692 161 D HA 0.295 4.935 4.640 0.001 0.000 0.290 161 D C 0.098 176.449 176.300 0.085 0.000 1.455 161 D CA 0.636 54.678 54.000 0.070 0.000 0.796 161 D CB 1.302 42.114 40.800 0.020 0.000 1.131 161 D HN 0.931 nan 8.370 nan 0.000 0.467 162 S N -1.014 114.747 115.700 0.102 0.000 2.567 162 S HA 0.431 4.902 4.470 0.001 0.000 0.270 162 S C -2.634 171.977 174.600 0.020 0.000 1.152 162 S CA -0.912 57.335 58.200 0.078 0.000 0.835 162 S CB 2.540 65.806 63.200 0.110 0.000 1.115 162 S HN -0.337 nan 8.310 nan 0.000 0.459 163 P HA 0.008 nan 4.420 nan 0.000 0.216 163 P C 0.615 177.715 177.300 -0.333 0.000 1.150 163 P CA 1.312 64.239 63.100 -0.289 0.000 0.837 163 P CB -0.092 31.340 31.700 -0.447 0.000 0.786 164 W N 0.007 121.301 121.300 -0.010 0.000 2.518 164 W HA 0.015 4.674 4.660 -0.001 0.000 0.273 164 W C 2.312 178.832 176.519 0.001 0.000 1.247 164 W CA 0.463 57.803 57.345 -0.007 0.000 1.288 164 W CB -0.614 28.845 29.460 -0.002 0.000 1.107 164 W HN 0.030 nan 8.180 nan 0.000 0.586 165 E N 0.393 120.707 120.200 0.189 0.000 2.072 165 E HA -0.184 4.167 4.350 0.001 0.000 0.191 165 E C 2.361 179.008 176.600 0.079 0.000 0.985 165 E CA 1.279 57.755 56.400 0.125 0.000 0.801 165 E CB -0.356 29.407 29.700 0.106 0.000 0.750 165 E HN 0.228 nan 8.360 nan 0.000 0.452 166 A N 1.260 124.096 122.820 0.026 0.000 1.902 166 A HA -0.203 4.118 4.320 0.001 0.000 0.217 166 A C 2.091 179.639 177.584 -0.060 0.000 1.181 166 A CA 1.473 53.484 52.037 -0.044 0.000 0.623 166 A CB -0.376 18.521 19.000 -0.171 0.000 0.818 166 A HN 0.006 nan 8.150 nan 0.000 0.443 167 R N -0.041 120.420 120.500 -0.065 0.000 2.096 167 R HA -0.154 4.187 4.340 0.001 0.000 0.240 167 R C 2.252 178.587 176.300 0.059 0.000 1.139 167 R CA 2.176 58.267 56.100 -0.015 0.000 0.952 167 R CB -0.389 29.928 30.300 0.029 0.000 0.854 167 R HN 0.617 nan 8.270 nan 0.000 0.436 168 K N -0.865 119.592 120.400 0.096 0.000 2.097 168 K HA -0.151 4.170 4.320 0.001 0.000 0.205 168 K C 1.881 178.519 176.600 0.064 0.000 1.050 168 K CA 1.567 57.908 56.287 0.090 0.000 0.938 168 K CB -0.077 32.486 32.500 0.104 0.000 0.718 168 K HN 0.048 nan 8.250 nan 0.000 0.442 169 M N 0.416 120.054 119.600 0.063 0.000 2.254 169 M HA -0.086 4.395 4.480 0.001 0.000 0.265 169 M C 1.623 177.961 176.300 0.063 0.000 1.066 169 M CA 1.199 56.543 55.300 0.073 0.000 1.123 169 M CB 0.055 32.700 32.600 0.074 0.000 1.388 169 M HN -0.041 nan 8.290 nan 0.000 0.425 170 V N 0.092 120.025 119.914 0.032 0.000 2.261 170 V HA -0.292 3.829 4.120 0.001 0.000 0.246 170 V C 2.347 178.434 176.094 -0.011 0.000 1.047 170 V CA 2.043 64.356 62.300 0.021 0.000 1.015 170 V CB -0.670 31.160 31.823 0.011 0.000 0.642 170 V HN 0.446 nan 8.190 nan 0.000 0.446 171 R N -0.125 120.364 120.500 -0.019 0.000 2.105 171 R HA -0.202 4.139 4.340 0.001 0.000 0.239 171 R C 2.440 178.665 176.300 -0.125 0.000 1.135 171 R CA 1.682 57.722 56.100 -0.100 0.000 0.967 171 R CB -0.334 29.950 30.300 -0.026 0.000 0.861 171 R HN 0.451 nan 8.270 nan 0.000 0.442 172 K N 0.395 120.769 120.400 -0.044 0.000 2.057 172 K HA -0.102 4.219 4.320 0.001 0.000 0.206 172 K C 1.628 178.223 176.600 -0.008 0.000 1.050 172 K CA 1.262 57.526 56.287 -0.039 0.000 0.935 172 K CB 0.071 32.637 32.500 0.110 0.000 0.715 172 K HN 0.066 nan 8.250 nan 0.000 0.439 173 N N 0.963 119.731 118.700 0.113 0.000 2.104 173 N HA -0.174 4.566 4.740 0.001 0.000 0.190 173 N C 1.734 177.263 175.510 0.031 0.000 1.024 173 N CA 0.973 54.150 53.050 0.212 0.000 0.853 173 N CB -0.210 38.395 38.487 0.196 0.000 1.008 173 N HN 0.197 nan 8.380 nan 0.000 0.424 174 R N 1.297 121.748 120.500 -0.081 0.000 2.081 174 R HA -0.074 4.267 4.340 0.001 0.000 0.235 174 R C 1.999 178.167 176.300 -0.220 0.000 1.131 174 R CA 1.186 57.194 56.100 -0.154 0.000 0.960 174 R CB -0.075 30.060 30.300 -0.276 0.000 0.856 174 R HN 0.202 nan 8.270 nan 0.000 0.436 175 K N -0.324 119.878 120.400 -0.329 0.000 2.063 175 K HA -0.186 4.135 4.320 0.001 0.000 0.208 175 K C 0.858 177.117 176.600 -0.568 0.000 1.048 175 K CA 1.604 57.590 56.287 -0.501 0.000 0.928 175 K CB -0.091 31.980 32.500 -0.715 0.000 0.713 175 K HN 0.304 nan 8.250 nan 0.000 0.442 176 Y N -0.463 119.636 120.300 -0.334 0.000 2.532 176 Y HA 0.215 4.766 4.550 0.002 0.000 0.283 176 Y C 0.915 176.625 175.900 -0.317 0.000 1.181 176 Y CA -0.107 57.687 58.100 -0.509 0.000 1.256 176 Y CB 1.087 38.810 38.460 -1.229 0.000 1.112 176 Y HN 0.366 nan 8.280 nan 0.000 0.521 177 G N 0.263 109.015 108.800 -0.080 0.000 2.130 177 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 177 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 177 G C 0.178 175.097 174.900 0.031 0.000 0.999 177 G CA -0.221 44.868 45.100 -0.018 0.000 0.686 177 G HN 0.566 nan 8.290 nan 0.000 0.515 178 A N -0.315 122.541 122.820 0.059 0.000 2.386 178 A HA 0.597 4.918 4.320 0.001 0.000 0.248 178 A C 1.154 178.752 177.584 0.024 0.000 1.082 178 A CA 0.704 52.784 52.037 0.071 0.000 0.789 178 A CB 0.413 19.478 19.000 0.109 0.000 1.025 178 A HN 0.220 nan 8.150 nan 0.000 0.490 179 D N -0.097 120.309 120.400 0.010 0.000 2.259 179 D HA 0.132 4.773 4.640 0.001 0.000 0.216 179 D C 0.738 177.044 176.300 0.010 0.000 0.961 179 D CA 1.263 55.261 54.000 -0.003 0.000 0.878 179 D CB 0.047 40.827 40.800 -0.034 0.000 1.009 179 D HN 0.610 nan 8.370 nan 0.000 0.490 180 L N -2.029 119.197 121.223 0.005 0.000 2.277 180 L HA 0.564 4.905 4.340 0.001 0.000 0.254 180 L C -0.722 176.170 176.870 0.037 0.000 1.044 180 L CA -0.977 53.876 54.840 0.023 0.000 0.842 180 L CB 1.888 43.945 42.059 -0.003 0.000 1.422 180 L HN -0.328 nan 8.230 nan 0.000 0.422 184 c N 2.804 121.692 118.600 0.480 0.000 2.303 184 c HA 0.719 5.289 4.570 0.001 0.000 0.341 184 c C 1.334 175.742 174.090 0.530 0.000 1.244 184 c CA 0.474 57.045 56.329 0.404 0.000 1.765 184 c CB -0.053 42.648 42.510 0.318 0.000 2.379 184 c HN 0.978 nan 8.230 nan 0.000 0.530 185 A N 2.901 125.914 122.820 0.322 0.000 2.140 185 A HA 0.307 4.628 4.320 0.001 0.000 0.209 185 A C 1.046 178.776 177.584 0.243 0.000 1.181 185 A CA 0.834 53.083 52.037 0.354 0.000 0.824 185 A CB 0.011 19.116 19.000 0.174 0.000 0.879 185 A HN 0.822 nan 8.150 nan 0.000 0.480 186 T N -4.370 110.308 114.554 0.205 0.000 2.831 186 T HA 0.614 4.965 4.350 0.001 0.000 0.287 186 T C 0.506 175.343 174.700 0.228 0.000 1.070 186 T CA -0.131 62.066 62.100 0.161 0.000 1.010 186 T CB 0.981 69.900 68.868 0.085 0.000 1.264 186 T HN 0.584 nan 8.240 nan 0.000 0.532 187 G N -1.239 107.662 108.800 0.168 0.000 2.634 187 G HA2 0.545 4.506 3.960 0.001 0.000 0.255 187 G HA3 0.545 4.506 3.960 0.001 0.000 0.255 187 G C 0.168 175.163 174.900 0.158 0.000 1.205 187 G CA -0.248 44.948 45.100 0.159 0.000 0.884 187 G HN 1.053 nan 8.290 nan 0.000 0.549 188 G N -2.009 106.766 108.800 -0.041 0.000 2.730 188 G HA2 0.452 4.412 3.960 0.001 0.000 0.289 188 G HA3 0.452 4.412 3.960 0.001 0.000 0.289 188 G C 0.594 175.415 174.900 -0.133 0.000 1.341 188 G CA -0.085 44.849 45.100 -0.276 0.000 0.932 188 G HN 0.536 nan 8.290 nan 0.000 0.481 189 V N 0.767 120.574 119.914 -0.177 0.000 2.283 189 V HA -0.082 4.039 4.120 0.001 0.000 0.243 189 V C 2.715 178.799 176.094 -0.016 0.000 1.039 189 V CA 1.299 63.517 62.300 -0.138 0.000 1.016 189 V CB -0.361 31.338 31.823 -0.206 0.000 0.650 189 V HN 0.543 nan 8.190 nan 0.000 0.449 190 M N 0.644 120.286 119.600 0.070 0.000 2.476 190 M HA 0.059 4.540 4.480 0.001 0.000 0.262 190 M C 1.200 177.532 176.300 0.054 0.000 1.079 190 M CA 0.586 55.925 55.300 0.064 0.000 1.104 190 M CB -1.066 31.571 32.600 0.061 0.000 1.409 190 M HN 0.558 nan 8.290 nan 0.000 0.467 191 S N 0.557 116.335 115.700 0.129 0.000 2.632 191 S HA 0.484 4.954 4.470 0.001 0.000 0.271 191 S C 0.168 174.774 174.600 0.011 0.000 1.260 191 S CA -0.878 57.346 58.200 0.040 0.000 1.010 191 S CB 2.062 65.301 63.200 0.065 0.000 0.965 191 S HN 0.333 nan 8.310 nan 0.000 0.534 192 R N 0.923 121.397 120.500 -0.043 0.000 2.349 192 R HA 0.185 4.526 4.340 0.001 0.000 0.299 192 R C -0.255 176.023 176.300 -0.036 0.000 1.027 192 R CA -0.155 55.915 56.100 -0.051 0.000 0.958 192 R CB 0.092 30.338 30.300 -0.090 0.000 1.047 192 R HN 0.898 nan 8.270 nan 0.000 0.468 193 N N 1.952 120.638 118.700 -0.024 0.000 2.727 193 N HA -0.153 4.587 4.740 0.001 0.000 0.251 193 N C -1.812 173.699 175.510 0.001 0.000 1.040 193 N CA 1.488 54.529 53.050 -0.016 0.000 0.712 193 N CB -0.717 37.755 38.487 -0.025 0.000 0.912 193 N HN 0.786 nan 8.380 nan 0.000 0.545 194 T N -1.869 112.695 114.554 0.018 0.000 2.921 194 T HA 0.393 4.743 4.350 0.001 0.000 0.297 194 T C -0.707 174.011 174.700 0.031 0.000 1.013 194 T CA -0.986 61.138 62.100 0.040 0.000 0.990 194 T CB 2.310 71.236 68.868 0.095 0.000 1.023 194 T HN 0.065 nan 8.240 nan 0.000 0.447 195 D N 2.352 122.770 120.400 0.031 0.000 2.339 195 D HA 0.257 4.898 4.640 0.001 0.000 0.241 195 D C 1.225 177.553 176.300 0.047 0.000 1.183 195 D CA -0.567 53.448 54.000 0.026 0.000 0.859 195 D CB 1.269 42.079 40.800 0.017 0.000 1.067 195 D HN 0.299 nan 8.370 nan 0.000 0.484 196 V N 4.244 124.184 119.914 0.042 0.000 2.392 196 V HA -0.285 3.836 4.120 0.001 0.000 0.249 196 V C 1.881 178.056 176.094 0.134 0.000 1.059 196 V CA 2.349 64.696 62.300 0.078 0.000 1.051 196 V CB -0.704 31.135 31.823 0.027 0.000 0.658 196 V HN 0.737 nan 8.190 nan 0.000 0.455 197 N N 0.464 119.214 118.700 0.083 0.000 2.412 197 N HA 0.188 4.928 4.740 0.001 0.000 0.184 197 N C 0.366 175.903 175.510 0.045 0.000 1.101 197 N CA 0.713 53.795 53.050 0.054 0.000 0.881 197 N CB -0.014 38.441 38.487 -0.054 0.000 0.969 197 N HN 0.427 nan 8.380 nan 0.000 0.459 198 A N 0.594 123.444 122.820 0.049 0.000 2.309 198 A HA 0.292 4.612 4.320 0.001 0.000 0.298 198 A C -0.023 177.603 177.584 0.070 0.000 1.165 198 A CA -0.738 51.326 52.037 0.046 0.000 0.821 198 A CB 0.507 19.527 19.000 0.033 0.000 1.102 198 A HN 0.283 nan 8.150 nan 0.000 0.500 199 K N 2.149 122.592 120.400 0.071 0.000 2.322 199 K HA 0.225 4.545 4.320 0.001 0.000 0.283 199 K C -0.436 176.221 176.600 0.096 0.000 1.042 199 K CA 0.100 56.446 56.287 0.098 0.000 0.958 199 K CB 0.330 32.888 32.500 0.097 0.000 0.984 199 K HN 0.822 nan 8.250 nan 0.000 0.473 200 Q N 2.777 122.654 119.800 0.129 0.000 2.306 200 Q HA 0.411 4.751 4.340 0.001 0.000 0.265 200 Q C -1.218 174.896 176.000 0.191 0.000 1.022 200 Q CA -0.850 54.995 55.803 0.071 0.000 0.853 200 Q CB 1.211 29.960 28.738 0.019 0.000 1.327 200 Q HN 0.527 nan 8.270 nan 0.000 0.449 201 F N -0.712 119.287 119.950 0.082 0.000 2.149 201 F HA -0.234 4.294 4.527 0.002 0.000 0.497 201 F C 0.359 176.176 175.800 0.028 0.000 1.282 201 F CA 0.415 58.441 58.000 0.044 0.000 1.585 201 F CB -1.015 38.011 39.000 0.043 0.000 2.847 201 F HN 0.648 nan 8.300 nan 0.000 0.683 202 T N 1.117 115.814 114.554 0.239 0.000 2.868 202 T HA 0.449 4.799 4.350 0.001 0.000 0.292 202 T C 0.917 175.663 174.700 0.077 0.000 1.028 202 T CA -0.372 61.800 62.100 0.119 0.000 1.059 202 T CB 1.254 70.164 68.868 0.071 0.000 0.991 202 T HN 0.750 nan 8.240 nan 0.000 0.531 203 L N 0.682 121.930 121.223 0.041 0.000 2.042 203 L HA -0.016 4.325 4.340 0.001 0.000 0.210 203 L C 2.726 179.561 176.870 -0.058 0.000 1.076 203 L CA 2.011 56.853 54.840 0.003 0.000 0.749 203 L CB -0.939 41.127 42.059 0.011 0.000 0.893 203 L HN 0.984 nan 8.230 nan 0.000 0.432 204 E N -0.590 119.577 120.200 -0.054 0.000 2.085 204 E HA -0.282 4.069 4.350 0.001 0.000 0.194 204 E C 1.995 178.492 176.600 -0.171 0.000 0.994 204 E CA 1.671 58.011 56.400 -0.099 0.000 0.801 204 E CB -0.057 29.601 29.700 -0.069 0.000 0.743 204 E HN 0.661 nan 8.360 nan 0.000 0.453 205 E N -0.111 119.999 120.200 -0.150 0.000 2.047 205 E HA -0.184 4.166 4.350 0.001 0.000 0.191 205 E C 2.215 178.511 176.600 -0.506 0.000 0.987 205 E CA 1.320 57.568 56.400 -0.254 0.000 0.799 205 E CB -0.053 29.622 29.700 -0.041 0.000 0.752 205 E HN 0.339 nan 8.360 nan 0.000 0.449 206 M N 0.524 119.839 119.600 -0.474 0.000 2.108 206 M HA -0.203 4.278 4.480 0.001 0.000 0.261 206 M C 2.132 178.170 176.300 -0.436 0.000 1.066 206 M CA 1.539 56.471 55.300 -0.613 0.000 1.107 206 M CB -0.225 32.227 32.600 -0.247 0.000 1.356 206 M HN -0.032 nan 8.290 nan 0.000 0.406 207 K N 0.153 120.391 120.400 -0.270 0.000 2.097 207 K HA -0.073 4.248 4.320 0.001 0.000 0.205 207 K C 2.073 178.518 176.600 -0.259 0.000 1.050 207 K CA 1.344 57.506 56.287 -0.208 0.000 0.938 207 K CB -0.225 32.190 32.500 -0.141 0.000 0.718 207 K HN 0.293 nan 8.250 nan 0.000 0.442 208 A N 1.497 124.124 122.820 -0.321 0.000 1.930 208 A HA -0.122 4.199 4.320 0.001 0.000 0.217 208 A C 2.095 179.477 177.584 -0.337 0.000 1.175 208 A CA 1.118 52.944 52.037 -0.351 0.000 0.627 208 A CB -0.503 18.241 19.000 -0.426 0.000 0.815 208 A HN 0.145 nan 8.150 nan 0.000 0.443 209 I N -0.540 119.774 120.570 -0.426 0.000 2.127 209 I HA -0.238 3.932 4.170 0.001 0.000 0.241 209 I C 2.395 178.329 176.117 -0.306 0.000 1.075 209 I CA 1.383 62.434 61.300 -0.415 0.000 1.334 209 I CB -0.429 37.136 38.000 -0.725 0.000 1.040 209 I HN 0.159 nan 8.210 nan 0.000 0.405 210 V N 0.845 120.562 119.914 -0.329 0.000 2.295 210 V HA -0.346 3.774 4.120 0.001 0.000 0.246 210 V C 2.209 178.076 176.094 -0.379 0.000 1.049 210 V CA 2.455 64.535 62.300 -0.368 0.000 1.024 210 V CB -0.691 30.962 31.823 -0.283 0.000 0.648 210 V HN 0.492 nan 8.190 nan 0.000 0.447 211 D N -0.239 120.025 120.400 -0.226 0.000 2.104 211 D HA -0.252 4.388 4.640 0.001 0.000 0.194 211 D C 2.110 178.353 176.300 -0.095 0.000 0.994 211 D CA 1.713 55.638 54.000 -0.125 0.000 0.830 211 D CB -0.054 40.673 40.800 -0.121 0.000 0.959 211 D HN 0.448 nan 8.370 nan 0.000 0.452 212 E N -0.237 119.897 120.200 -0.111 0.000 2.072 212 E HA -0.052 4.298 4.350 0.001 0.000 0.191 212 E C 1.858 178.490 176.600 0.054 0.000 0.985 212 E CA 1.373 57.752 56.400 -0.033 0.000 0.801 212 E CB -0.529 29.164 29.700 -0.012 0.000 0.750 212 E HN 0.318 nan 8.360 nan 0.000 0.452 213 A N -0.186 122.637 122.820 0.004 0.000 1.877 213 A HA -0.204 4.117 4.320 0.001 0.000 0.216 213 A C 2.011 179.683 177.584 0.146 0.000 1.186 213 A CA 1.849 53.926 52.037 0.067 0.000 0.620 213 A CB -0.992 17.996 19.000 -0.020 0.000 0.822 213 A HN 0.502 nan 8.150 nan 0.000 0.443 214 H N -1.251 117.831 119.070 0.019 0.000 2.387 214 H HA -0.131 4.425 4.556 0.000 0.000 0.299 214 H C 2.222 177.532 175.328 -0.031 0.000 1.090 214 H CA 1.048 57.098 56.048 0.004 0.000 1.332 214 H CB 0.007 29.765 29.762 -0.006 0.000 1.386 214 H HN 0.657 nan 8.280 nan 0.000 0.516 215 N N 0.429 119.150 118.700 0.035 0.000 2.205 215 N HA -0.177 4.563 4.740 0.001 0.000 0.186 215 N C 1.265 176.641 175.510 -0.223 0.000 1.015 215 N CA 1.183 54.152 53.050 -0.134 0.000 0.862 215 N CB -0.019 38.319 38.487 -0.247 0.000 0.986 215 N HN 0.403 nan 8.380 nan 0.000 0.429 216 H N -1.365 117.733 119.070 0.047 0.000 2.551 216 H HA 0.256 4.813 4.556 0.002 0.000 0.271 216 H C 1.005 176.355 175.328 0.037 0.000 0.984 216 H CA 0.653 56.720 56.048 0.031 0.000 1.164 216 H CB 0.142 29.916 29.762 0.019 0.000 1.437 216 H HN 0.376 nan 8.280 nan 0.000 0.550 217 G N 1.604 110.480 108.800 0.128 0.000 2.198 217 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 217 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 217 G C 0.115 175.083 174.900 0.113 0.000 1.042 217 G CA 0.259 45.415 45.100 0.094 0.000 0.791 217 G HN 0.254 nan 8.290 nan 0.000 0.502 218 M N -0.538 119.157 119.600 0.159 0.000 2.404 218 M HA 0.531 5.011 4.480 0.001 0.000 0.338 218 M C 0.461 176.884 176.300 0.206 0.000 1.150 218 M CA -0.578 54.807 55.300 0.141 0.000 1.016 218 M CB 1.759 34.429 32.600 0.117 0.000 1.672 218 M HN 0.046 nan 8.290 nan 0.000 0.448 219 K N 1.151 121.647 120.400 0.160 0.000 2.118 219 K HA 0.603 4.923 4.320 0.001 0.000 0.264 219 K C -1.119 175.569 176.600 0.148 0.000 1.000 219 K CA -0.542 55.863 56.287 0.197 0.000 0.929 219 K CB 1.405 33.993 32.500 0.147 0.000 1.021 219 K HN 0.424 nan 8.250 nan 0.000 0.463 220 V N 1.938 121.946 119.914 0.157 0.000 2.409 220 V HA 0.502 4.623 4.120 0.001 0.000 0.291 220 V C -0.429 175.714 176.094 0.082 0.000 1.020 220 V CA -1.012 61.352 62.300 0.107 0.000 0.848 220 V CB 1.299 33.169 31.823 0.078 0.000 0.990 220 V HN 0.872 nan 8.190 nan 0.000 0.430 221 A N 3.854 126.696 122.820 0.036 0.000 2.312 221 A HA 0.935 5.256 4.320 0.001 0.000 0.326 221 A C 0.067 177.538 177.584 -0.187 0.000 1.172 221 A CA -0.327 51.690 52.037 -0.034 0.000 0.821 221 A CB 1.294 20.280 19.000 -0.024 0.000 1.166 221 A HN 1.390 nan 8.150 nan 0.000 0.493 222 A N 1.613 124.266 122.820 -0.278 0.000 2.332 222 A HA 0.564 4.884 4.320 0.001 0.000 0.300 222 A C -0.455 176.983 177.584 -0.244 0.000 1.153 222 A CA -0.562 51.134 52.037 -0.569 0.000 0.764 222 A CB 0.067 18.601 19.000 -0.778 0.000 1.174 222 A HN 1.188 nan 8.150 nan 0.000 0.467 223 H N 2.254 121.198 119.070 -0.210 0.000 3.026 223 H HA 0.482 5.039 4.556 0.001 0.000 0.289 223 H C -0.048 175.216 175.328 -0.108 0.000 1.022 223 H CA 1.020 57.048 56.048 -0.034 0.000 1.477 223 H CB 0.451 30.273 29.762 0.100 0.000 1.510 223 H HN 0.848 nan 8.280 nan 0.000 0.535 224 A N 5.907 128.389 122.820 -0.563 0.000 2.497 224 A HA 0.236 4.556 4.320 0.001 0.000 0.280 224 A C -0.503 176.788 177.584 -0.489 0.000 1.065 224 A CA -0.735 51.043 52.037 -0.432 0.000 0.781 224 A CB 0.620 19.515 19.000 -0.174 0.000 1.289 224 A HN 0.950 nan 8.150 nan 0.000 0.415 225 H N 2.437 121.302 119.070 -0.341 0.000 2.361 225 H HA 0.112 4.669 4.556 0.001 0.000 0.308 225 H C 1.675 177.003 175.328 -0.000 0.000 1.053 225 H CA 1.383 57.274 56.048 -0.261 0.000 1.377 225 H CB 0.186 29.780 29.762 -0.280 0.000 1.434 225 H HN 0.732 nan 8.280 nan 0.000 0.548 226 G N 1.240 110.197 108.800 0.261 0.000 2.441 226 G HA2 0.163 4.124 3.960 0.001 0.000 0.243 226 G HA3 0.163 4.124 3.960 0.001 0.000 0.243 226 G C 1.141 176.161 174.900 0.201 0.000 1.281 226 G CA -0.277 45.017 45.100 0.324 0.000 0.854 226 G HN 0.228 nan 8.290 nan 0.000 0.560 227 L N 3.566 124.912 121.223 0.206 0.000 2.013 227 L HA -0.148 4.193 4.340 0.001 0.000 0.212 227 L C 2.457 179.375 176.870 0.080 0.000 1.073 227 L CA 1.830 56.748 54.840 0.129 0.000 0.753 227 L CB -0.453 41.665 42.059 0.098 0.000 0.890 227 L HN 0.653 nan 8.230 nan 0.000 0.432 228 I N -0.948 119.662 120.570 0.068 0.000 2.361 228 I HA -0.163 4.008 4.170 0.001 0.000 0.251 228 I C 2.108 178.266 176.117 0.069 0.000 1.133 228 I CA 1.369 62.703 61.300 0.057 0.000 1.413 228 I CB -0.418 37.609 38.000 0.044 0.000 1.073 228 I HN 0.387 nan 8.210 nan 0.000 0.424 229 G N 0.563 109.410 108.800 0.079 0.000 2.408 229 G HA2 -0.112 3.849 3.960 0.001 0.000 0.215 229 G HA3 -0.112 3.849 3.960 0.001 0.000 0.215 229 G C 1.576 176.517 174.900 0.068 0.000 1.156 229 G CA 0.504 45.657 45.100 0.090 0.000 0.793 229 G HN 0.400 nan 8.290 nan 0.000 0.535 230 I N 0.722 121.318 120.570 0.044 0.000 2.127 230 I HA -0.231 3.940 4.170 0.001 0.000 0.241 230 I C 2.801 178.942 176.117 0.040 0.000 1.075 230 I CA 1.388 62.702 61.300 0.024 0.000 1.334 230 I CB -0.206 37.808 38.000 0.023 0.000 1.040 230 I HN 0.091 nan 8.210 nan 0.000 0.405 231 K N 0.930 121.359 120.400 0.048 0.000 2.034 231 K HA -0.248 4.073 4.320 0.001 0.000 0.214 231 K C 2.279 178.912 176.600 0.054 0.000 1.051 231 K CA 1.906 58.221 56.287 0.047 0.000 0.931 231 K CB -0.457 32.070 32.500 0.045 0.000 0.715 231 K HN 0.378 nan 8.250 nan 0.000 0.446 232 A N 1.477 124.338 122.820 0.068 0.000 1.902 232 A HA -0.123 4.198 4.320 0.001 0.000 0.217 232 A C 2.414 180.057 177.584 0.100 0.000 1.181 232 A CA 1.928 54.014 52.037 0.082 0.000 0.623 232 A CB -0.712 18.350 19.000 0.103 0.000 0.818 232 A HN 0.375 nan 8.150 nan 0.000 0.443 233 A N -0.072 122.816 122.820 0.114 0.000 1.902 233 A HA -0.094 4.226 4.320 0.001 0.000 0.217 233 A C 2.122 179.764 177.584 0.096 0.000 1.181 233 A CA 1.577 53.697 52.037 0.137 0.000 0.623 233 A CB -0.626 18.408 19.000 0.057 0.000 0.818 233 A HN 0.506 nan 8.150 nan 0.000 0.443 234 I N -0.745 119.863 120.570 0.063 0.000 2.179 234 I HA -0.250 3.920 4.170 0.001 0.000 0.242 234 I C 2.524 178.674 176.117 0.054 0.000 1.088 234 I CA 1.798 63.130 61.300 0.053 0.000 1.357 234 I CB -0.234 37.790 38.000 0.040 0.000 1.051 234 I HN 0.305 nan 8.210 nan 0.000 0.409 235 K N 1.025 121.455 120.400 0.050 0.000 2.147 235 K HA -0.144 4.177 4.320 0.001 0.000 0.205 235 K C 2.082 178.704 176.600 0.036 0.000 1.049 235 K CA 1.296 57.607 56.287 0.040 0.000 0.936 235 K CB -0.043 32.478 32.500 0.035 0.000 0.722 235 K HN 0.331 nan 8.250 nan 0.000 0.446 236 A N -0.062 122.785 122.820 0.045 0.000 2.067 236 A HA 0.118 4.439 4.320 0.001 0.000 0.217 236 A C 1.269 178.869 177.584 0.026 0.000 1.156 236 A CA 1.144 53.193 52.037 0.021 0.000 0.683 236 A CB -0.196 18.819 19.000 0.025 0.000 0.808 236 A HN 0.480 nan 8.150 nan 0.000 0.455 237 G N -0.802 108.036 108.800 0.063 0.000 2.173 237 G HA2 0.008 3.969 3.960 0.001 0.000 0.174 237 G HA3 0.008 3.969 3.960 0.001 0.000 0.174 237 G C 0.213 175.199 174.900 0.142 0.000 1.025 237 G CA 0.145 45.305 45.100 0.101 0.000 0.706 237 G HN 1.636 nan 8.290 nan 0.000 0.499 238 V N -2.183 117.801 119.914 0.116 0.000 2.963 238 V HA 0.550 4.671 4.120 0.001 0.000 0.306 238 V C 1.172 177.347 176.094 0.136 0.000 1.077 238 V CA 1.039 63.412 62.300 0.123 0.000 1.124 238 V CB 1.027 32.902 31.823 0.087 0.000 0.987 238 V HN 0.174 nan 8.190 nan 0.000 0.487 239 D N 1.590 122.084 120.400 0.157 0.000 2.249 239 D HA 0.105 4.745 4.640 0.001 0.000 0.205 239 D C 0.745 177.099 176.300 0.091 0.000 0.962 239 D CA 1.397 55.479 54.000 0.137 0.000 0.860 239 D CB 0.109 41.009 40.800 0.167 0.000 0.955 239 D HN 0.934 nan 8.370 nan 0.000 0.505 240 S N -0.648 115.093 115.700 0.068 0.000 2.546 240 S HA 0.591 5.061 4.470 0.001 0.000 0.274 240 S C -1.009 173.587 174.600 -0.006 0.000 1.121 240 S CA -1.029 57.196 58.200 0.041 0.000 0.887 240 S CB 2.126 65.362 63.200 0.061 0.000 1.094 240 S HN -0.148 nan 8.310 nan 0.000 0.474 241 V N 2.843 122.744 119.914 -0.023 0.000 2.357 241 V HA 0.450 4.571 4.120 0.001 0.000 0.284 241 V C -0.360 175.678 176.094 -0.093 0.000 1.018 241 V CA -0.591 61.667 62.300 -0.069 0.000 0.841 241 V CB 1.236 33.024 31.823 -0.059 0.000 0.991 241 V HN 0.885 nan 8.190 nan 0.000 0.437 242 E N 4.401 124.525 120.200 -0.126 0.000 2.343 242 E HA 0.311 4.662 4.350 0.001 0.000 0.269 242 E C 0.786 177.167 176.600 -0.365 0.000 1.047 242 E CA -0.088 56.161 56.400 -0.251 0.000 0.874 242 E CB 0.478 30.091 29.700 -0.146 0.000 1.033 242 E HN 0.818 nan 8.360 nan 0.000 0.409 243 H N 1.466 120.376 119.070 -0.266 0.000 4.884 243 H HA -0.344 4.212 4.556 0.001 0.000 0.061 243 H C 0.790 175.965 175.328 -0.255 0.000 0.590 243 H CA 1.781 57.629 56.048 -0.332 0.000 0.961 243 H CB -1.386 28.005 29.762 -0.618 0.000 0.443 243 H HN 0.752 nan 8.280 nan 0.000 0.794 244 A N 0.540 123.271 122.820 -0.149 0.000 2.704 244 A HA -0.246 4.074 4.320 0.001 0.000 0.299 244 A C 1.715 179.229 177.584 -0.117 0.000 1.507 244 A CA 1.697 53.668 52.037 -0.111 0.000 0.776 244 A CB -1.889 17.073 19.000 -0.062 0.000 1.027 244 A HN 0.665 nan 8.150 nan 0.000 0.475 245 S N -1.451 114.122 115.700 -0.212 0.000 2.402 245 S HA 0.021 4.491 4.470 0.001 0.000 0.229 245 S C 0.617 174.919 174.600 -0.497 0.000 1.021 245 S CA 1.629 59.582 58.200 -0.412 0.000 0.974 245 S CB -0.197 62.635 63.200 -0.613 0.000 0.800 245 S HN 0.760 nan 8.310 nan 0.000 0.484 246 F N 0.914 120.874 119.950 0.016 0.000 2.963 246 F HA 0.489 5.016 4.527 0.001 0.000 0.321 246 F C 0.023 175.827 175.800 0.007 0.000 1.234 246 F CA -1.301 56.703 58.000 0.007 0.000 1.296 246 F CB -0.274 38.728 39.000 0.003 0.000 0.981 246 F HN 0.037 nan 8.300 nan 0.000 0.507 247 I N 2.649 123.288 120.570 0.115 0.000 2.416 247 I HA 0.109 4.280 4.170 0.001 0.000 0.288 247 I C 0.015 176.179 176.117 0.078 0.000 1.051 247 I CA -0.303 61.045 61.300 0.080 0.000 1.375 247 I CB 0.195 38.218 38.000 0.038 0.000 1.407 247 I HN 0.239 nan 8.210 nan 0.000 0.516 248 D N 4.826 125.267 120.400 0.069 0.000 2.487 248 D HA 0.145 4.786 4.640 0.001 0.000 0.262 248 D C 0.473 176.797 176.300 0.040 0.000 1.130 248 D CA -0.453 53.581 54.000 0.056 0.000 1.038 248 D CB 0.631 41.461 40.800 0.051 0.000 1.142 248 D HN 0.398 nan 8.370 nan 0.000 0.575 249 D N -0.179 120.241 120.400 0.034 0.000 2.116 249 D HA -0.182 4.458 4.640 0.001 0.000 0.193 249 D C 1.654 177.966 176.300 0.020 0.000 0.998 249 D CA 1.515 55.529 54.000 0.024 0.000 0.836 249 D CB -0.030 40.783 40.800 0.022 0.000 0.951 249 D HN 0.586 nan 8.370 nan 0.000 0.449 250 E N -0.468 119.745 120.200 0.022 0.000 2.110 250 E HA -0.118 4.233 4.350 0.001 0.000 0.193 250 E C 2.017 178.630 176.600 0.020 0.000 0.988 250 E CA 1.577 57.988 56.400 0.019 0.000 0.804 250 E CB -0.107 29.605 29.700 0.020 0.000 0.745 250 E HN 0.424 nan 8.360 nan 0.000 0.458 251 T N -1.481 113.088 114.554 0.025 0.000 3.057 251 T HA 0.121 4.471 4.350 0.001 0.000 0.254 251 T C 1.912 176.625 174.700 0.023 0.000 1.094 251 T CA -0.103 62.012 62.100 0.026 0.000 1.088 251 T CB -0.129 68.759 68.868 0.032 0.000 0.934 251 T HN -0.004 nan 8.240 nan 0.000 0.497 252 I N 2.101 122.684 120.570 0.021 0.000 2.226 252 I HA -0.139 4.032 4.170 0.001 0.000 0.245 252 I C 2.112 178.235 176.117 0.010 0.000 1.100 252 I CA 1.438 62.747 61.300 0.014 0.000 1.374 252 I CB -0.271 37.736 38.000 0.011 0.000 1.057 252 I HN 0.148 nan 8.210 nan 0.000 0.413 253 D N 0.391 120.797 120.400 0.010 0.000 2.144 253 D HA -0.169 4.472 4.640 0.001 0.000 0.199 253 D C 2.259 178.566 176.300 0.012 0.000 0.984 253 D CA 1.256 55.261 54.000 0.008 0.000 0.834 253 D CB -0.196 40.608 40.800 0.008 0.000 0.955 253 D HN 0.298 nan 8.370 nan 0.000 0.465 254 M N 0.440 120.050 119.600 0.016 0.000 2.108 254 M HA -0.167 4.314 4.480 0.001 0.000 0.261 254 M C 2.231 178.544 176.300 0.021 0.000 1.066 254 M CA 1.566 56.877 55.300 0.019 0.000 1.107 254 M CB -0.127 32.487 32.600 0.023 0.000 1.356 254 M HN 0.016 nan 8.290 nan 0.000 0.406 255 A N 0.323 123.155 122.820 0.020 0.000 1.898 255 A HA -0.133 4.187 4.320 0.001 0.000 0.216 255 A C 2.001 179.596 177.584 0.019 0.000 1.181 255 A CA 1.420 53.470 52.037 0.021 0.000 0.620 255 A CB -0.855 18.157 19.000 0.019 0.000 0.819 255 A HN 0.459 nan 8.150 nan 0.000 0.442 256 I N -0.493 120.084 120.570 0.013 0.000 2.179 256 I HA -0.273 3.897 4.170 0.001 0.000 0.242 256 I C 2.544 178.667 176.117 0.011 0.000 1.088 256 I CA 1.863 63.169 61.300 0.009 0.000 1.357 256 I CB -0.222 37.779 38.000 0.001 0.000 1.051 256 I HN 0.328 nan 8.210 nan 0.000 0.409 257 K N 0.713 121.120 120.400 0.012 0.000 2.152 257 K HA -0.169 4.152 4.320 0.001 0.000 0.206 257 K C 1.409 178.019 176.600 0.016 0.000 1.048 257 K CA 1.402 57.697 56.287 0.013 0.000 0.933 257 K CB 0.003 32.511 32.500 0.013 0.000 0.721 257 K HN 0.348 nan 8.250 nan 0.000 0.447 258 N N 0.871 119.584 118.700 0.021 0.000 2.280 258 N HA -0.015 4.726 4.740 0.001 0.000 0.192 258 N C -0.415 175.112 175.510 0.029 0.000 1.109 258 N CA 0.113 53.179 53.050 0.027 0.000 0.855 258 N CB 0.415 38.923 38.487 0.034 0.000 0.974 258 N HN 0.175 nan 8.380 nan 0.000 0.482 259 N N 0.832 119.547 118.700 0.025 0.000 2.714 259 N HA -0.125 4.615 4.740 0.001 0.000 0.250 259 N C -0.930 174.602 175.510 0.037 0.000 1.117 259 N CA 0.822 53.889 53.050 0.027 0.000 0.719 259 N CB -1.561 36.940 38.487 0.023 0.000 1.081 259 N HN 0.157 nan 8.380 nan 0.000 0.557 260 T N 0.466 115.043 114.554 0.038 0.000 2.738 260 T HA 0.294 4.644 4.350 0.001 0.000 0.293 260 T C 0.940 175.663 174.700 0.038 0.000 0.913 260 T CA -0.399 61.727 62.100 0.043 0.000 1.103 260 T CB 1.470 70.362 68.868 0.040 0.000 0.880 260 T HN -0.063 nan 8.240 nan 0.000 0.526 261 V N 4.870 124.811 119.914 0.046 0.000 2.637 261 V HA 0.101 4.222 4.120 0.001 0.000 0.296 261 V C 0.210 176.327 176.094 0.037 0.000 1.046 261 V CA -0.509 61.820 62.300 0.047 0.000 1.066 261 V CB 0.605 32.465 31.823 0.062 0.000 0.968 261 V HN 0.583 nan 8.190 nan 0.000 0.483 262 L N 4.586 125.831 121.223 0.037 0.000 2.264 262 L HA 0.330 4.670 4.340 0.001 0.000 0.287 262 L C 0.466 177.356 176.870 0.034 0.000 1.039 262 L CA 0.578 55.432 54.840 0.024 0.000 0.829 262 L CB 1.133 43.208 42.059 0.027 0.000 1.211 262 L HN 0.659 nan 8.230 nan 0.000 0.427 263 S N 5.687 121.387 115.700 -0.001 0.000 2.473 263 S HA 0.564 5.034 4.470 0.001 0.000 0.312 263 S C -0.131 174.399 174.600 -0.116 0.000 1.087 263 S CA -0.529 57.661 58.200 -0.017 0.000 1.077 263 S CB -0.274 62.932 63.200 0.011 0.000 1.065 263 S HN 0.482 nan 8.310 nan 0.000 0.510 264 M N 4.180 123.740 119.600 -0.068 0.000 2.294 264 M HA 0.343 4.823 4.480 0.001 0.000 0.335 264 M C -0.878 175.281 176.300 -0.235 0.000 1.079 264 M CA -0.848 54.380 55.300 -0.119 0.000 0.982 264 M CB 1.626 34.259 32.600 0.054 0.000 1.651 264 M HN 0.486 nan 8.290 nan 0.000 0.437 265 D N 4.378 124.608 120.400 -0.284 0.000 2.499 265 D HA 0.207 4.848 4.640 0.001 0.000 0.225 265 D C 0.822 176.947 176.300 -0.292 0.000 1.124 265 D CA -0.459 53.361 54.000 -0.301 0.000 0.938 265 D CB -0.028 40.606 40.800 -0.277 0.000 1.014 265 D HN 0.735 nan 8.370 nan 0.000 0.517 266 I N -2.258 118.080 120.570 -0.387 0.000 2.716 266 I HA 0.052 4.223 4.170 0.001 0.000 0.259 266 I C 1.777 177.679 176.117 -0.358 0.000 1.172 266 I CA 0.000 61.053 61.300 -0.412 0.000 1.478 266 I CB -0.361 37.266 38.000 -0.622 0.000 1.104 266 I HN 0.099 nan 8.210 nan 0.000 0.439 267 F N 2.118 121.692 119.950 -0.627 0.000 2.128 267 F HA -0.069 4.459 4.527 0.001 0.000 0.295 267 F C 2.313 177.732 175.800 -0.635 0.000 1.100 267 F CA 1.567 58.979 58.000 -0.980 0.000 1.260 267 F CB -0.659 37.686 39.000 -1.092 0.000 1.009 267 F HN -0.109 nan 8.300 nan 0.000 0.476 268 V N 0.263 119.707 119.914 -0.784 0.000 2.688 268 V HA -0.273 3.848 4.120 0.001 0.000 0.256 268 V C 2.253 178.094 176.094 -0.421 0.000 1.084 268 V CA 2.382 64.263 62.300 -0.697 0.000 1.103 268 V CB -0.823 30.885 31.823 -0.193 0.000 0.688 268 V HN 0.552 nan 8.190 nan 0.000 0.480 269 S N -0.087 115.413 115.700 -0.333 0.000 2.399 269 S HA -0.201 4.269 4.470 0.001 0.000 0.231 269 S C 1.589 176.079 174.600 -0.183 0.000 1.022 269 S CA 1.591 59.666 58.200 -0.208 0.000 0.983 269 S CB -0.412 62.683 63.200 -0.174 0.000 0.803 269 S HN 0.683 nan 8.310 nan 0.000 0.480 270 D N 0.016 120.274 120.400 -0.236 0.000 2.183 270 D HA -0.017 4.623 4.640 0.001 0.000 0.203 270 D C 1.509 177.711 176.300 -0.163 0.000 0.969 270 D CA 0.607 54.527 54.000 -0.133 0.000 0.842 270 D CB -0.237 40.564 40.800 0.002 0.000 0.957 270 D HN 0.501 nan 8.370 nan 0.000 0.484 271 Y N 0.973 121.020 120.300 -0.422 0.000 2.163 271 Y HA -0.103 4.448 4.550 0.001 0.000 0.288 271 Y C 2.000 177.794 175.900 -0.176 0.000 1.136 271 Y CA 1.326 59.242 58.100 -0.307 0.000 1.147 271 Y CB -0.189 38.029 38.460 -0.403 0.000 0.987 271 Y HN -0.098 nan 8.280 nan 0.000 0.509 272 I N -0.166 120.348 120.570 -0.094 0.000 2.142 272 I HA -0.329 3.842 4.170 0.001 0.000 0.240 272 I C 2.200 178.219 176.117 -0.163 0.000 1.078 272 I CA 1.471 62.706 61.300 -0.109 0.000 1.343 272 I CB -0.466 37.509 38.000 -0.042 0.000 1.046 272 I HN 0.232 nan 8.210 nan 0.000 0.405 273 L N 0.121 121.263 121.223 -0.134 0.000 2.217 273 L HA -0.041 4.300 4.340 0.001 0.000 0.211 273 L C 2.312 179.109 176.870 -0.121 0.000 1.107 273 L CA 1.123 55.898 54.840 -0.109 0.000 0.783 273 L CB -0.876 41.138 42.059 -0.076 0.000 0.919 273 L HN 0.317 nan 8.230 nan 0.000 0.442 274 G N -0.686 108.020 108.800 -0.156 0.000 2.618 274 G HA2 -0.070 3.891 3.960 0.001 0.000 0.222 274 G HA3 -0.070 3.891 3.960 0.001 0.000 0.222 274 G C 1.246 176.012 174.900 -0.222 0.000 1.520 274 G CA -0.119 44.892 45.100 -0.149 0.000 0.930 274 G HN 0.125 nan 8.290 nan 0.000 0.547 275 E N 0.878 120.867 120.200 -0.353 0.000 2.150 275 E HA -0.067 4.284 4.350 0.001 0.000 0.193 275 E C 2.567 178.853 176.600 -0.523 0.000 0.985 275 E CA 1.066 57.202 56.400 -0.440 0.000 0.814 275 E CB -0.429 28.925 29.700 -0.576 0.000 0.752 275 E HN 0.378 nan 8.360 nan 0.000 0.466 276 G N 1.064 109.459 108.800 -0.675 0.000 2.511 276 G HA2 -0.015 3.945 3.960 0.001 0.000 0.217 276 G HA3 -0.015 3.945 3.960 0.001 0.000 0.217 276 G C 1.705 176.480 174.900 -0.209 0.000 1.133 276 G CA 0.611 45.449 45.100 -0.437 0.000 0.792 276 G HN 0.329 nan 8.290 nan 0.000 0.539 277 A N 0.572 123.279 122.820 -0.188 0.000 1.933 277 A HA 0.022 4.343 4.320 0.001 0.000 0.218 277 A C 2.122 179.651 177.584 -0.092 0.000 1.175 277 A CA 1.926 53.893 52.037 -0.117 0.000 0.628 277 A CB -0.219 18.719 19.000 -0.102 0.000 0.814 277 A HN 0.361 nan 8.150 nan 0.000 0.444 278 K N -1.159 119.182 120.400 -0.099 0.000 2.361 278 K HA 0.349 4.670 4.320 0.001 0.000 0.194 278 K C 1.714 178.277 176.600 -0.062 0.000 1.032 278 K CA 0.602 56.848 56.287 -0.069 0.000 1.048 278 K CB 0.014 32.478 32.500 -0.060 0.000 0.842 278 K HN 0.353 nan 8.250 nan 0.000 0.526 279 A N 0.220 122.991 122.820 -0.082 0.000 2.067 279 A HA 0.132 4.453 4.320 0.001 0.000 0.217 279 A C 1.335 178.897 177.584 -0.036 0.000 1.156 279 A CA 1.261 53.265 52.037 -0.054 0.000 0.683 279 A CB -0.150 18.815 19.000 -0.059 0.000 0.808 279 A HN 0.434 nan 8.150 nan 0.000 0.455 280 G N -1.569 107.204 108.800 -0.044 0.000 2.234 280 G HA2 -0.067 3.894 3.960 0.001 0.000 0.153 280 G HA3 -0.067 3.894 3.960 0.001 0.000 0.153 280 G C -0.005 174.872 174.900 -0.038 0.000 1.013 280 G CA -0.199 44.879 45.100 -0.036 0.000 0.712 280 G HN 0.287 nan 8.290 nan 0.000 0.491 281 I N 3.576 124.120 120.570 -0.044 0.000 2.533 281 I HA 0.227 4.397 4.170 0.001 0.000 0.284 281 I C 1.528 177.618 176.117 -0.044 0.000 1.109 281 I CA -0.749 60.526 61.300 -0.041 0.000 1.412 281 I CB 0.555 38.529 38.000 -0.043 0.000 1.396 281 I HN 0.253 nan 8.210 nan 0.000 0.543 282 R N 5.100 125.576 120.500 -0.040 0.000 2.738 282 R HA 0.071 4.411 4.340 0.001 0.000 0.268 282 R C 0.518 176.794 176.300 -0.040 0.000 1.062 282 R CA -0.553 55.523 56.100 -0.039 0.000 1.158 282 R CB 0.629 30.905 30.300 -0.040 0.000 1.046 282 R HN 0.519 nan 8.270 nan 0.000 0.493 283 E N 1.194 121.372 120.200 -0.037 0.000 2.110 283 E HA -0.211 4.139 4.350 0.001 0.000 0.193 283 E C 1.585 178.164 176.600 -0.036 0.000 0.988 283 E CA 1.466 57.844 56.400 -0.036 0.000 0.804 283 E CB -0.090 29.591 29.700 -0.031 0.000 0.745 283 E HN 0.739 nan 8.360 nan 0.000 0.458 284 E N -0.263 119.916 120.200 -0.035 0.000 2.150 284 E HA -0.095 4.255 4.350 0.001 0.000 0.193 284 E C 1.838 178.415 176.600 -0.038 0.000 0.985 284 E CA 0.959 57.339 56.400 -0.034 0.000 0.814 284 E CB 0.158 29.839 29.700 -0.031 0.000 0.752 284 E HN 0.044 nan 8.360 nan 0.000 0.466 285 S N 0.539 116.215 115.700 -0.040 0.000 2.387 285 S HA -0.028 4.442 4.470 0.001 0.000 0.226 285 S C 1.937 176.503 174.600 -0.056 0.000 1.026 285 S CA 0.506 58.679 58.200 -0.045 0.000 0.972 285 S CB -0.053 63.124 63.200 -0.038 0.000 0.814 285 S HN 0.258 nan 8.310 nan 0.000 0.477 286 L N 1.592 122.784 121.223 -0.053 0.000 2.141 286 L HA -0.082 4.259 4.340 0.001 0.000 0.209 286 L C 2.042 178.880 176.870 -0.054 0.000 1.094 286 L CA 0.755 55.561 54.840 -0.057 0.000 0.763 286 L CB -0.614 41.413 42.059 -0.054 0.000 0.908 286 L HN 0.226 nan 8.230 nan 0.000 0.437 287 N N 0.353 119.025 118.700 -0.046 0.000 2.188 287 N HA -0.130 4.611 4.740 0.001 0.000 0.184 287 N C 1.719 177.202 175.510 -0.045 0.000 1.018 287 N CA 1.107 54.133 53.050 -0.040 0.000 0.858 287 N CB -0.062 38.405 38.487 -0.033 0.000 0.989 287 N HN 0.290 nan 8.380 nan 0.000 0.426 288 K N 0.348 120.714 120.400 -0.057 0.000 2.288 288 K HA -0.067 4.253 4.320 0.001 0.000 0.201 288 K C 1.499 178.031 176.600 -0.112 0.000 1.048 288 K CA 0.569 56.811 56.287 -0.075 0.000 0.956 288 K CB 0.146 32.593 32.500 -0.087 0.000 0.746 288 K HN 0.039 nan 8.250 nan 0.000 0.461 289 E N 1.388 121.524 120.200 -0.106 0.000 2.107 289 E HA -0.092 4.259 4.350 0.001 0.000 0.191 289 E C 1.661 178.206 176.600 -0.092 0.000 0.982 289 E CA 1.246 57.573 56.400 -0.122 0.000 0.809 289 E CB 0.130 29.768 29.700 -0.103 0.000 0.756 289 E HN 0.102 nan 8.360 nan 0.000 0.459 290 R N -0.595 119.870 120.500 -0.059 0.000 2.148 290 R HA -0.052 4.288 4.340 0.001 0.000 0.227 290 R C 2.023 178.319 176.300 -0.007 0.000 1.103 290 R CA 0.840 56.920 56.100 -0.033 0.000 0.983 290 R CB -0.182 30.102 30.300 -0.025 0.000 0.874 290 R HN 0.172 nan 8.270 nan 0.000 0.451 291 L N -0.481 120.744 121.223 0.003 0.000 2.141 291 L HA -0.118 4.223 4.340 0.001 0.000 0.209 291 L C 1.988 178.960 176.870 0.171 0.000 1.094 291 L CA 1.319 56.206 54.840 0.079 0.000 0.763 291 L CB -0.065 42.039 42.059 0.075 0.000 0.908 291 L HN -0.034 nan 8.230 nan 0.000 0.437 292 V N -1.580 118.328 119.914 -0.010 0.000 2.581 292 V HA 0.103 4.224 4.120 0.001 0.000 0.240 292 V C 2.369 178.339 176.094 -0.207 0.000 1.054 292 V CA 1.163 63.339 62.300 -0.208 0.000 1.076 292 V CB -0.697 30.874 31.823 -0.419 0.000 0.748 292 V HN 0.447 nan 8.190 nan 0.000 0.474 293 G N 0.373 109.083 108.800 -0.151 0.000 2.628 293 G HA2 -0.382 3.578 3.960 0.001 0.000 0.217 293 G HA3 -0.382 3.578 3.960 0.001 0.000 0.217 293 G C 1.584 176.398 174.900 -0.144 0.000 1.240 293 G CA 1.548 46.560 45.100 -0.147 0.000 0.792 293 G HN 0.465 nan 8.290 nan 0.000 0.593 294 K N 0.365 120.721 120.400 -0.074 0.000 2.097 294 K HA -0.089 4.232 4.320 0.001 0.000 0.206 294 K C 2.449 179.004 176.600 -0.075 0.000 1.049 294 K CA 1.646 57.906 56.287 -0.045 0.000 0.933 294 K CB -0.163 32.356 32.500 0.031 0.000 0.717 294 K HN 0.269 nan 8.250 nan 0.000 0.442 295 K N 0.662 121.044 120.400 -0.030 0.000 2.217 295 K HA -0.124 4.196 4.320 0.001 0.000 0.202 295 K C 2.215 178.764 176.600 -0.086 0.000 1.051 295 K CA 1.069 57.367 56.287 0.019 0.000 0.952 295 K CB 0.092 32.717 32.500 0.208 0.000 0.736 295 K HN 0.212 nan 8.250 nan 0.000 0.453 296 Q N 0.514 120.192 119.800 -0.204 0.000 2.079 296 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 296 Q C 1.711 177.564 176.000 -0.244 0.000 0.974 296 Q CA 1.289 56.951 55.803 -0.235 0.000 0.840 296 Q CB 0.117 28.697 28.738 -0.263 0.000 0.898 296 Q HN 0.307 nan 8.270 nan 0.000 0.430 297 R N 0.052 120.273 120.500 -0.464 0.000 2.115 297 R HA -0.069 4.272 4.340 0.001 0.000 0.226 297 R C 1.753 177.665 176.300 -0.647 0.000 1.100 297 R CA 1.144 56.731 56.100 -0.854 0.000 0.980 297 R CB -0.347 28.880 30.300 -1.788 0.000 0.875 297 R HN 0.375 nan 8.270 nan 0.000 0.445 298 E N 1.224 121.206 120.200 -0.363 0.000 2.077 298 E HA -0.106 4.245 4.350 0.001 0.000 0.193 298 E C 1.678 178.341 176.600 0.103 0.000 0.989 298 E CA 0.930 57.363 56.400 0.056 0.000 0.800 298 E CB -0.061 29.704 29.700 0.108 0.000 0.746 298 E HN 0.332 nan 8.360 nan 0.000 0.452 299 N N 0.341 119.069 118.700 0.045 0.000 2.331 299 N HA -0.124 4.617 4.740 0.001 0.000 0.180 299 N C 1.550 177.115 175.510 0.093 0.000 1.019 299 N CA 0.610 53.700 53.050 0.066 0.000 0.881 299 N CB -0.214 38.297 38.487 0.041 0.000 0.972 299 N HN 0.140 nan 8.380 nan 0.000 0.435 300 F N 1.371 121.287 119.950 -0.058 0.000 2.134 300 F HA -0.069 4.458 4.527 0.001 0.000 0.299 300 F C 2.425 178.283 175.800 0.097 0.000 1.097 300 F CA 1.137 59.127 58.000 -0.017 0.000 1.264 300 F CB -0.219 38.719 39.000 -0.102 0.000 1.001 300 F HN -0.084 nan 8.300 nan 0.000 0.479 301 M N 0.359 120.083 119.600 0.207 0.000 2.117 301 M HA -0.220 4.260 4.480 0.001 0.000 0.262 301 M C 2.055 178.411 176.300 0.095 0.000 1.065 301 M CA 2.164 57.586 55.300 0.202 0.000 1.114 301 M CB -0.486 32.380 32.600 0.443 0.000 1.361 301 M HN 0.295 nan 8.290 nan 0.000 0.408 302 N N 0.485 119.240 118.700 0.093 0.000 2.120 302 N HA -0.086 4.655 4.740 0.001 0.000 0.188 302 N C 1.524 177.038 175.510 0.007 0.000 1.024 302 N CA 2.006 55.089 53.050 0.055 0.000 0.852 302 N CB -0.223 38.303 38.487 0.064 0.000 1.003 302 N HN 0.424 nan 8.380 nan 0.000 0.424 303 A N -0.850 121.961 122.820 -0.015 0.000 1.930 303 A HA -0.136 4.184 4.320 0.001 0.000 0.217 303 A C 2.141 179.688 177.584 -0.060 0.000 1.175 303 A CA 1.729 53.745 52.037 -0.036 0.000 0.627 303 A CB -1.081 17.900 19.000 -0.032 0.000 0.815 303 A HN 0.624 nan 8.150 nan 0.000 0.443 304 H N -0.039 118.901 119.070 -0.218 0.000 2.389 304 H HA -0.016 4.540 4.556 0.001 0.000 0.299 304 H C 2.215 177.482 175.328 -0.102 0.000 1.081 304 H CA 1.852 57.773 56.048 -0.210 0.000 1.345 304 H CB -0.006 29.549 29.762 -0.345 0.000 1.393 304 H HN 0.330 nan 8.280 nan 0.000 0.520 305 R N 0.381 120.771 120.500 -0.184 0.000 2.066 305 R HA -0.018 4.322 4.340 0.001 0.000 0.232 305 R C 2.378 178.585 176.300 -0.155 0.000 1.131 305 R CA 1.267 57.254 56.100 -0.188 0.000 0.955 305 R CB -0.377 29.892 30.300 -0.051 0.000 0.851 305 R HN 0.388 nan 8.270 nan 0.000 0.432 306 R N -0.172 120.272 120.500 -0.094 0.000 2.293 306 R HA -0.054 4.287 4.340 0.001 0.000 0.219 306 R C 0.861 177.115 176.300 -0.077 0.000 1.091 306 R CA 0.838 56.900 56.100 -0.065 0.000 1.004 306 R CB 0.010 30.290 30.300 -0.033 0.000 0.865 306 R HN 0.538 nan 8.270 nan 0.000 0.469 307 G N -0.387 108.343 108.800 -0.118 0.000 2.145 307 G HA2 -0.198 3.763 3.960 0.001 0.000 0.176 307 G HA3 -0.198 3.763 3.960 0.001 0.000 0.176 307 G C -0.077 174.790 174.900 -0.055 0.000 1.013 307 G CA -0.183 44.853 45.100 -0.107 0.000 0.689 307 G HN 0.467 nan 8.290 nan 0.000 0.506 308 A N -0.045 122.751 122.820 -0.041 0.000 2.354 308 A HA 0.765 5.086 4.320 0.001 0.000 0.269 308 A C 0.629 178.225 177.584 0.020 0.000 1.109 308 A CA -0.398 51.635 52.037 -0.007 0.000 0.800 308 A CB 0.379 19.377 19.000 -0.005 0.000 1.045 308 A HN 0.836 nan 8.150 nan 0.000 0.489 309 I N 2.279 122.867 120.570 0.030 0.000 2.505 309 I HA 0.119 4.290 4.170 0.001 0.000 0.287 309 I C -0.348 175.805 176.117 0.060 0.000 1.104 309 I CA 0.822 62.152 61.300 0.050 0.000 1.387 309 I CB 0.032 38.058 38.000 0.044 0.000 1.404 309 I HN 0.391 nan 8.210 nan 0.000 0.528 310 I N 6.262 126.882 120.570 0.082 0.000 2.418 310 I HA 0.289 4.460 4.170 0.001 0.000 0.287 310 I C 0.427 176.627 176.117 0.139 0.000 1.008 310 I CA -0.429 60.933 61.300 0.104 0.000 1.104 310 I CB 1.884 39.939 38.000 0.091 0.000 1.264 310 I HN 0.595 nan 8.210 nan 0.000 0.438 311 T N 1.844 116.478 114.554 0.133 0.000 2.912 311 T HA 0.426 4.777 4.350 0.001 0.000 0.280 311 T C -0.410 174.414 174.700 0.206 0.000 0.989 311 T CA -0.548 61.645 62.100 0.155 0.000 0.995 311 T CB 1.446 70.380 68.868 0.110 0.000 1.077 311 T HN 0.257 nan 8.240 nan 0.000 0.531 312 F N 1.591 121.586 119.950 0.075 0.000 2.423 312 F HA 0.553 5.081 4.527 0.001 0.000 0.356 312 F C 0.500 176.334 175.800 0.056 0.000 1.170 312 F CA -0.346 57.683 58.000 0.049 0.000 1.163 312 F CB -0.433 38.606 39.000 0.065 0.000 1.318 312 F HN 0.861 nan 8.300 nan 0.000 0.569 313 G N 2.765 111.419 108.800 -0.243 0.000 2.590 313 G HA2 0.408 4.369 3.960 0.001 0.000 0.310 313 G HA3 0.408 4.369 3.960 0.001 0.000 0.310 313 G C 0.227 174.891 174.900 -0.395 0.000 1.347 313 G CA -0.166 44.816 45.100 -0.197 0.000 0.963 313 G HN 0.589 nan 8.290 nan 0.000 0.494 314 T N -1.380 113.000 114.554 -0.290 0.000 2.969 314 T HA 0.160 4.511 4.350 0.001 0.000 0.250 314 T C 0.717 175.448 174.700 0.051 0.000 1.021 314 T CA 0.782 62.779 62.100 -0.172 0.000 1.003 314 T CB 0.178 69.042 68.868 -0.006 0.000 1.040 314 T HN 0.507 nan 8.240 nan 0.000 0.492 315 D N 1.737 122.136 120.400 -0.000 0.000 2.716 315 D HA -0.120 4.520 4.640 0.001 0.000 0.239 315 D C 0.126 176.388 176.300 -0.063 0.000 1.125 315 D CA 0.718 54.788 54.000 0.115 0.000 0.681 315 D CB -1.455 39.387 40.800 0.071 0.000 1.070 315 D HN 0.875 nan 8.370 nan 0.000 0.432 316 A N -0.291 122.332 122.820 -0.328 0.000 2.488 316 A HA 0.580 4.900 4.320 0.001 0.000 0.249 316 A C 1.700 178.829 177.584 -0.759 0.000 1.083 316 A CA 1.330 52.733 52.037 -1.058 0.000 0.768 316 A CB 0.763 19.250 19.000 -0.855 0.000 1.017 316 A HN 1.122 nan 8.150 nan 0.000 0.496 317 G N 1.320 109.462 108.800 -1.098 0.000 3.180 317 G HA2 -0.207 3.753 3.960 0.001 0.000 0.197 317 G HA3 -0.207 3.753 3.960 0.001 0.000 0.197 317 G C 1.030 175.679 174.900 -0.417 0.000 1.149 317 G CA 0.235 45.016 45.100 -0.531 0.000 0.847 317 G HN 0.567 nan 8.290 nan 0.000 0.469 318 I N 1.712 122.069 120.570 -0.356 0.000 2.090 318 I HA 0.126 4.297 4.170 0.001 0.000 0.236 318 I C 1.924 177.760 176.117 -0.468 0.000 1.064 318 I CA 1.612 62.770 61.300 -0.238 0.000 1.324 318 I CB -0.530 37.428 38.000 -0.070 0.000 1.044 318 I HN 0.375 nan 8.210 nan 0.000 0.399 319 F N 0.873 120.351 119.950 -0.788 0.000 2.348 319 F HA 0.420 4.948 4.527 0.001 0.000 0.308 319 F C -0.048 175.388 175.800 -0.608 0.000 1.175 319 F CA -1.435 55.861 58.000 -1.173 0.000 1.080 319 F CB -0.319 38.041 39.000 -1.067 0.000 1.341 319 F HN -0.149 nan 8.300 nan 0.000 0.518 320 D N 0.307 120.550 120.400 -0.262 0.000 2.425 320 D HA 0.074 4.714 4.640 0.001 0.000 0.247 320 D C -0.178 175.950 176.300 -0.286 0.000 1.147 320 D CA 0.208 54.093 54.000 -0.192 0.000 0.879 320 D CB 0.030 40.864 40.800 0.055 0.000 1.179 320 D HN 0.376 nan 8.370 nan 0.000 0.456 321 H N 1.532 120.486 119.070 -0.193 0.000 2.929 321 H HA 0.316 4.872 4.556 0.001 0.000 0.317 321 H C 1.504 176.818 175.328 -0.023 0.000 1.031 321 H CA 0.981 56.933 56.048 -0.160 0.000 1.466 321 H CB 1.034 30.724 29.762 -0.120 0.000 1.482 321 H HN 0.761 nan 8.280 nan 0.000 0.561 322 G N 3.744 112.609 108.800 0.108 0.000 2.307 322 G HA2 -0.230 3.731 3.960 0.001 0.000 0.210 322 G HA3 -0.230 3.731 3.960 0.001 0.000 0.210 322 G C 0.648 175.650 174.900 0.170 0.000 1.005 322 G CA -0.010 45.174 45.100 0.141 0.000 0.634 322 G HN 0.529 nan 8.290 nan 0.000 0.496 323 D N 1.159 121.683 120.400 0.206 0.000 2.325 323 D HA 0.150 4.791 4.640 0.001 0.000 0.225 323 D C 1.828 178.241 176.300 0.188 0.000 1.096 323 D CA 0.097 54.227 54.000 0.218 0.000 0.844 323 D CB -0.156 40.809 40.800 0.276 0.000 0.925 323 D HN 0.433 nan 8.370 nan 0.000 0.513 324 N N 1.197 120.018 118.700 0.202 0.000 2.205 324 N HA -0.144 4.597 4.740 0.001 0.000 0.186 324 N C 1.701 177.285 175.510 0.124 0.000 1.015 324 N CA 1.064 54.174 53.050 0.100 0.000 0.862 324 N CB -0.234 38.004 38.487 -0.415 0.000 0.986 324 N HN 0.139 nan 8.380 nan 0.000 0.429 325 A N 0.713 123.715 122.820 0.303 0.000 2.216 325 A HA -0.059 4.262 4.320 0.001 0.000 0.214 325 A C 1.830 179.528 177.584 0.190 0.000 1.160 325 A CA 0.844 53.144 52.037 0.438 0.000 0.725 325 A CB -0.301 19.016 19.000 0.528 0.000 0.784 325 A HN 0.210 nan 8.150 nan 0.000 0.472 326 K N -0.632 119.663 120.400 -0.176 0.000 2.283 326 K HA -0.160 4.160 4.320 0.001 0.000 0.202 326 K C 2.070 178.412 176.600 -0.429 0.000 1.048 326 K CA 1.290 57.346 56.287 -0.384 0.000 0.948 326 K CB -0.061 31.939 32.500 -0.833 0.000 0.742 326 K HN 0.684 nan 8.250 nan 0.000 0.458 327 Q N 0.030 119.503 119.800 -0.545 0.000 2.291 327 Q HA -0.120 4.221 4.340 0.001 0.000 0.205 327 Q C 1.352 177.404 176.000 0.087 0.000 0.970 327 Q CA 0.991 56.585 55.803 -0.349 0.000 0.876 327 Q CB 0.043 28.456 28.738 -0.542 0.000 0.935 327 Q HN 0.167 nan 8.270 nan 0.000 0.455 328 F N 0.285 120.413 119.950 0.297 0.000 2.095 328 F HA -0.206 4.321 4.527 0.001 0.000 0.298 328 F C 2.392 178.306 175.800 0.189 0.000 1.104 328 F CA 1.250 59.392 58.000 0.238 0.000 1.232 328 F CB -0.977 38.086 39.000 0.105 0.000 0.987 328 F HN 0.189 nan 8.300 nan 0.000 0.475 329 A N -0.983 122.047 122.820 0.349 0.000 1.908 329 A HA -0.234 4.087 4.320 0.001 0.000 0.218 329 A C 2.065 179.768 177.584 0.199 0.000 1.181 329 A CA 1.581 53.748 52.037 0.217 0.000 0.627 329 A CB -1.475 17.607 19.000 0.137 0.000 0.818 329 A HN 0.480 nan 8.150 nan 0.000 0.445 330 Y N -1.516 118.863 120.300 0.131 0.000 2.293 330 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 330 Y C 2.523 178.558 175.900 0.226 0.000 1.137 330 Y CA 1.507 59.720 58.100 0.189 0.000 1.202 330 Y CB -0.260 38.277 38.460 0.129 0.000 0.990 330 Y HN 0.290 nan 8.280 nan 0.000 0.537 331 M N -0.550 119.252 119.600 0.335 0.000 2.200 331 M HA -0.143 4.338 4.480 0.001 0.000 0.265 331 M C 2.239 178.755 176.300 0.360 0.000 1.066 331 M CA 1.306 56.796 55.300 0.317 0.000 1.127 331 M CB -0.084 32.729 32.600 0.355 0.000 1.379 331 M HN 0.247 nan 8.290 nan 0.000 0.420 332 V N -2.531 117.541 119.914 0.263 0.000 2.453 332 V HA -0.150 3.971 4.120 0.001 0.000 0.247 332 V C 1.843 178.013 176.094 0.127 0.000 1.048 332 V CA 1.952 64.358 62.300 0.175 0.000 1.049 332 V CB -1.090 30.805 31.823 0.119 0.000 0.672 332 V HN 0.578 nan 8.190 nan 0.000 0.457 333 E N -0.351 119.904 120.200 0.092 0.000 2.153 333 E HA -0.205 4.145 4.350 0.001 0.000 0.194 333 E C 1.334 177.837 176.600 -0.162 0.000 0.988 333 E CA 1.527 57.879 56.400 -0.080 0.000 0.811 333 E CB -0.145 29.457 29.700 -0.162 0.000 0.746 333 E HN 0.836 nan 8.360 nan 0.000 0.466 334 W N -0.244 121.154 121.300 0.164 0.000 3.269 334 W HA 0.325 4.985 4.660 0.001 0.000 0.413 334 W C 0.905 177.604 176.519 0.300 0.000 1.057 334 W CA 0.403 57.902 57.345 0.256 0.000 1.953 334 W CB 0.929 30.578 29.460 0.315 0.000 1.053 334 W HN 0.257 nan 8.180 nan 0.000 0.753 335 G N -0.581 108.404 108.800 0.308 0.000 2.205 335 G HA2 -0.223 3.738 3.960 0.001 0.000 0.180 335 G HA3 -0.223 3.738 3.960 0.001 0.000 0.180 335 G C 0.149 175.141 174.900 0.153 0.000 1.004 335 G CA -0.687 44.547 45.100 0.222 0.000 0.670 335 G HN 0.088 nan 8.290 nan 0.000 0.496 336 M N 2.234 121.890 119.600 0.093 0.000 2.367 336 M HA 0.462 4.942 4.480 0.001 0.000 0.339 336 M C 1.181 177.524 176.300 0.072 0.000 1.177 336 M CA -0.133 55.149 55.300 -0.030 0.000 1.068 336 M CB 1.364 33.930 32.600 -0.056 0.000 1.602 336 M HN 0.362 nan 8.290 nan 0.000 0.457 337 T N -0.857 113.742 114.554 0.075 0.000 2.913 337 T HA 0.230 4.581 4.350 0.001 0.000 0.297 337 T C -2.127 172.608 174.700 0.058 0.000 1.029 337 T CA -1.536 60.603 62.100 0.065 0.000 1.104 337 T CB 0.670 69.574 68.868 0.060 0.000 0.964 337 T HN 0.376 nan 8.240 nan 0.000 0.532 338 P HA -0.163 nan 4.420 nan 0.000 0.218 338 P C 1.658 178.956 177.300 -0.004 0.000 1.154 338 P CA 0.642 63.753 63.100 0.019 0.000 0.872 338 P CB -0.073 31.622 31.700 -0.008 0.000 0.790 339 L N 0.142 121.364 121.223 -0.001 0.000 2.012 339 L HA -0.181 4.159 4.340 0.001 0.000 0.210 339 L C 2.089 178.972 176.870 0.021 0.000 1.073 339 L CA 1.957 56.794 54.840 -0.005 0.000 0.748 339 L CB -1.298 40.762 42.059 0.000 0.000 0.891 339 L HN -0.052 nan 8.230 nan 0.000 0.431 340 E N -0.632 119.598 120.200 0.050 0.000 2.153 340 E HA -0.205 4.146 4.350 0.001 0.000 0.194 340 E C 2.139 178.796 176.600 0.095 0.000 0.988 340 E CA 0.995 57.438 56.400 0.072 0.000 0.811 340 E CB -0.247 29.497 29.700 0.073 0.000 0.746 340 E HN 0.688 nan 8.360 nan 0.000 0.466 341 A N 0.899 123.793 122.820 0.122 0.000 1.898 341 A HA -0.139 4.182 4.320 0.001 0.000 0.216 341 A C 2.105 179.835 177.584 0.244 0.000 1.181 341 A CA 0.984 53.169 52.037 0.247 0.000 0.620 341 A CB -0.416 18.774 19.000 0.316 0.000 0.819 341 A HN 0.139 nan 8.150 nan 0.000 0.442 342 I N -0.724 119.872 120.570 0.042 0.000 2.439 342 I HA -0.238 3.933 4.170 0.001 0.000 0.251 342 I C 2.620 178.737 176.117 0.000 0.000 1.139 342 I CA 1.032 62.284 61.300 -0.080 0.000 1.438 342 I CB -0.365 37.506 38.000 -0.215 0.000 1.085 342 I HN 0.386 nan 8.210 nan 0.000 0.427 343 Q N 0.787 120.607 119.800 0.033 0.000 2.167 343 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 343 Q C 2.472 178.513 176.000 0.069 0.000 0.970 343 Q CA 1.554 57.382 55.803 0.042 0.000 0.855 343 Q CB -0.214 28.553 28.738 0.048 0.000 0.911 343 Q HN 0.589 nan 8.270 nan 0.000 0.438 344 A N 0.033 122.926 122.820 0.123 0.000 2.015 344 A HA -0.118 4.203 4.320 0.001 0.000 0.219 344 A C 2.023 179.715 177.584 0.180 0.000 1.163 344 A CA 1.565 53.704 52.037 0.170 0.000 0.646 344 A CB -0.240 18.915 19.000 0.258 0.000 0.806 344 A HN 0.251 nan 8.150 nan 0.000 0.448 345 S N -1.699 114.085 115.700 0.139 0.000 2.556 345 S HA 0.080 4.551 4.470 0.001 0.000 0.216 345 S C 1.376 175.985 174.600 0.015 0.000 0.970 345 S CA 1.176 59.422 58.200 0.078 0.000 0.912 345 S CB -0.260 62.899 63.200 -0.069 0.000 0.790 345 S HN 0.784 nan 8.310 nan 0.000 0.504 346 T N -0.097 114.455 114.554 -0.002 0.000 3.431 346 T HA 0.250 4.601 4.350 0.001 0.000 0.207 346 T C 1.674 176.359 174.700 -0.024 0.000 0.979 346 T CA 0.455 62.543 62.100 -0.020 0.000 1.141 346 T CB -0.981 67.878 68.868 -0.016 0.000 1.278 346 T HN 0.287 nan 8.240 nan 0.000 0.334 347 I N 0.412 120.984 120.570 0.003 0.000 2.500 347 I HA 0.297 4.467 4.170 0.001 0.000 0.252 347 I C 2.424 178.538 176.117 -0.006 0.000 1.142 347 I CA 0.983 62.295 61.300 0.019 0.000 1.451 347 I CB -0.421 37.602 38.000 0.038 0.000 1.093 347 I HN 0.030 nan 8.210 nan 0.000 0.430 348 K N 1.672 122.067 120.400 -0.008 0.000 2.025 348 K HA -0.079 4.242 4.320 0.001 0.000 0.207 348 K C 2.304 178.852 176.600 -0.087 0.000 1.049 348 K CA 2.340 58.621 56.287 -0.010 0.000 0.933 348 K CB -0.902 31.619 32.500 0.036 0.000 0.714 348 K HN 0.625 nan 8.250 nan 0.000 0.438 349 T N -1.112 113.332 114.554 -0.183 0.000 2.746 349 T HA -0.126 4.225 4.350 0.001 0.000 0.267 349 T C 2.054 176.330 174.700 -0.707 0.000 1.039 349 T CA 1.257 63.038 62.100 -0.533 0.000 1.142 349 T CB -0.660 67.800 68.868 -0.679 0.000 0.866 349 T HN 0.125 nan 8.240 nan 0.000 0.444 350 A N 1.975 124.572 122.820 -0.372 0.000 1.917 350 A HA -0.133 4.188 4.320 0.001 0.000 0.219 350 A C 2.645 180.197 177.584 -0.054 0.000 1.182 350 A CA 2.419 54.353 52.037 -0.171 0.000 0.633 350 A CB -1.602 17.377 19.000 -0.036 0.000 0.819 350 A HN 0.596 nan 8.150 nan 0.000 0.448 351 T N -0.068 114.461 114.554 -0.041 0.000 2.777 351 T HA -0.114 4.237 4.350 0.001 0.000 0.266 351 T C 1.833 176.560 174.700 0.046 0.000 1.040 351 T CA 1.376 63.485 62.100 0.014 0.000 1.141 351 T CB -0.400 68.478 68.868 0.017 0.000 0.868 351 T HN 0.316 nan 8.240 nan 0.000 0.444 352 L N 0.717 121.956 121.223 0.028 0.000 2.042 352 L HA -0.017 4.324 4.340 0.001 0.000 0.210 352 L C 1.853 178.904 176.870 0.301 0.000 1.076 352 L CA 1.791 56.707 54.840 0.127 0.000 0.749 352 L CB -0.947 41.180 42.059 0.113 0.000 0.893 352 L HN 0.125 nan 8.230 nan 0.000 0.432 353 F N 0.688 120.666 119.950 0.047 0.000 2.407 353 F HA 0.227 4.755 4.527 0.001 0.000 0.299 353 F C 2.153 177.970 175.800 0.029 0.000 1.097 353 F CA 0.498 58.521 58.000 0.039 0.000 1.422 353 F CB -1.369 37.656 39.000 0.042 0.000 1.067 353 F HN 0.298 nan 8.300 nan 0.000 0.539 354 G N 0.939 109.865 108.800 0.210 0.000 2.147 354 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 354 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 354 G C 0.111 175.064 174.900 0.088 0.000 1.005 354 G CA 0.142 45.309 45.100 0.112 0.000 0.713 354 G HN 0.330 nan 8.290 nan 0.000 0.515 355 I N 0.275 120.912 120.570 0.112 0.000 2.354 355 I HA 0.505 4.676 4.170 0.001 0.000 0.292 355 I C 0.096 176.213 176.117 -0.000 0.000 0.989 355 I CA -1.030 60.307 61.300 0.062 0.000 1.188 355 I CB 1.482 39.546 38.000 0.107 0.000 1.342 355 I HN -0.112 nan 8.210 nan 0.000 0.457 356 E N 4.336 124.497 120.200 -0.064 0.000 2.254 356 E HA 0.359 4.710 4.350 0.001 0.000 0.258 356 E C 0.076 176.476 176.600 -0.334 0.000 1.033 356 E CA -0.422 55.875 56.400 -0.172 0.000 0.893 356 E CB 0.759 30.370 29.700 -0.148 0.000 1.204 356 E HN 0.541 nan 8.360 nan 0.000 0.425 357 N N -0.654 117.580 118.700 -0.777 0.000 2.782 357 N HA -0.193 4.547 4.740 0.001 0.000 0.251 357 N C -0.201 174.943 175.510 -0.610 0.000 1.101 357 N CA 1.219 53.552 53.050 -1.194 0.000 0.764 357 N CB -1.922 36.229 38.487 -0.561 0.000 1.122 357 N HN 0.500 nan 8.380 nan 0.000 0.561 358 I N -6.514 113.886 120.570 -0.283 0.000 3.042 358 I HA 0.783 4.954 4.170 0.001 0.000 0.310 358 I C 1.346 177.605 176.117 0.237 0.000 1.117 358 I CA -0.221 61.126 61.300 0.077 0.000 1.003 358 I CB 1.942 39.975 38.000 0.056 0.000 1.228 358 I HN -0.033 nan 8.210 nan 0.000 0.443 359 G N 1.687 110.608 108.800 0.203 0.000 2.195 359 G HA2 -0.192 3.768 3.960 0.001 0.000 0.246 359 G HA3 -0.192 3.768 3.960 0.001 0.000 0.246 359 G C -0.057 174.918 174.900 0.124 0.000 0.984 359 G CA 0.108 45.291 45.100 0.137 0.000 0.633 359 G HN 0.795 nan 8.290 nan 0.000 0.525 360 Q N -0.636 119.266 119.800 0.169 0.000 2.331 360 Q HA 0.592 4.932 4.340 0.001 0.000 0.272 360 Q C -0.320 175.583 176.000 -0.160 0.000 1.062 360 Q CA -0.939 54.815 55.803 -0.080 0.000 0.806 360 Q CB 2.175 30.694 28.738 -0.365 0.000 1.312 360 Q HN 0.306 nan 8.270 nan 0.000 0.431 361 I N 2.675 123.136 120.570 -0.182 0.000 2.293 361 I HA 0.189 4.360 4.170 0.001 0.000 0.299 361 I C -0.059 175.813 176.117 -0.408 0.000 1.153 361 I CA 0.420 61.541 61.300 -0.297 0.000 1.302 361 I CB -0.155 37.589 38.000 -0.427 0.000 1.460 361 I HN 0.288 nan 8.210 nan 0.000 0.552 362 K N 4.687 124.849 120.400 -0.397 0.000 2.532 362 K HA 0.383 4.704 4.320 0.001 0.000 0.265 362 K C -0.836 175.650 176.600 -0.190 0.000 0.948 362 K CA -0.804 55.231 56.287 -0.420 0.000 0.842 362 K CB 2.167 34.154 32.500 -0.854 0.000 1.392 362 K HN 0.333 nan 8.250 nan 0.000 0.436 363 E N 0.162 120.305 120.200 -0.096 0.000 2.376 363 E HA 0.164 4.514 4.350 0.001 0.000 0.266 363 E C 0.633 177.312 176.600 0.132 0.000 1.009 363 E CA 1.395 57.803 56.400 0.013 0.000 0.902 363 E CB 0.698 30.401 29.700 0.007 0.000 0.972 363 E HN 0.844 nan 8.360 nan 0.000 0.439 364 G N 3.418 112.310 108.800 0.153 0.000 2.284 364 G HA2 -0.305 3.656 3.960 0.001 0.000 0.230 364 G HA3 -0.305 3.656 3.960 0.001 0.000 0.230 364 G C 0.160 175.200 174.900 0.234 0.000 1.021 364 G CA -0.415 44.795 45.100 0.184 0.000 0.619 364 G HN 0.507 nan 8.290 nan 0.000 0.510 365 F N 1.967 121.915 119.950 -0.003 0.000 2.440 365 F HA 0.416 4.944 4.527 0.001 0.000 0.323 365 F C 0.947 176.751 175.800 0.006 0.000 1.192 365 F CA -0.441 57.559 58.000 0.001 0.000 1.252 365 F CB 0.429 39.423 39.000 -0.010 0.000 1.214 365 F HN -0.035 nan 8.300 nan 0.000 0.578 366 D N 0.825 121.307 120.400 0.136 0.000 2.372 366 D HA 0.199 4.839 4.640 0.001 0.000 0.243 366 D C -0.093 176.276 176.300 0.114 0.000 1.121 366 D CA 0.035 54.091 54.000 0.094 0.000 0.898 366 D CB 1.122 41.955 40.800 0.055 0.000 1.202 366 D HN 0.511 nan 8.370 nan 0.000 0.428 367 A N 2.467 125.344 122.820 0.095 0.000 3.051 367 A HA 0.091 4.412 4.320 0.001 0.000 0.257 367 A C -0.456 177.178 177.584 0.083 0.000 1.785 367 A CA -0.315 51.776 52.037 0.090 0.000 1.420 367 A CB -0.406 18.654 19.000 0.100 0.000 1.063 367 A HN 0.241 nan 8.150 nan 0.000 0.630 368 D N 1.071 121.518 120.400 0.078 0.000 2.467 368 D HA 0.485 5.125 4.640 0.001 0.000 0.220 368 D C -0.579 175.749 176.300 0.046 0.000 1.103 368 D CA 0.464 54.501 54.000 0.061 0.000 0.886 368 D CB 0.770 41.609 40.800 0.065 0.000 1.025 368 D HN 0.377 nan 8.370 nan 0.000 0.514 369 I N 1.469 122.067 120.570 0.046 0.000 2.533 369 I HA 0.275 4.445 4.170 0.001 0.000 0.290 369 I C -0.671 175.493 176.117 0.079 0.000 1.056 369 I CA -0.909 60.437 61.300 0.077 0.000 1.057 369 I CB 2.589 40.671 38.000 0.138 0.000 1.240 369 I HN -0.106 nan 8.210 nan 0.000 0.423 370 V N 4.884 124.847 119.914 0.081 0.000 2.448 370 V HA 0.623 4.744 4.120 0.001 0.000 0.295 370 V C 0.392 176.595 176.094 0.182 0.000 1.025 370 V CA -0.541 61.807 62.300 0.080 0.000 0.859 370 V CB 1.736 33.538 31.823 -0.034 0.000 0.988 370 V HN 0.850 nan 8.190 nan 0.000 0.431 371 G N 3.109 112.112 108.800 0.340 0.000 2.332 371 G HA2 0.580 4.541 3.960 0.001 0.000 0.310 371 G HA3 0.580 4.541 3.960 0.001 0.000 0.310 371 G C -1.135 173.839 174.900 0.122 0.000 1.123 371 G CA -0.331 44.907 45.100 0.230 0.000 0.873 371 G HN 0.578 nan 8.290 nan 0.000 0.460 372 V N 3.290 123.232 119.914 0.047 0.000 2.962 372 V HA 0.404 4.525 4.120 0.001 0.000 0.313 372 V C 0.908 177.004 176.094 0.003 0.000 1.099 372 V CA -0.725 61.584 62.300 0.017 0.000 0.971 372 V CB 1.997 33.807 31.823 -0.022 0.000 1.028 372 V HN 0.730 nan 8.190 nan 0.000 0.430 373 I N 2.040 122.612 120.570 0.003 0.000 2.141 373 I HA -0.010 4.161 4.170 0.001 0.000 0.236 373 I C 1.143 177.252 176.117 -0.012 0.000 1.071 373 I CA 1.080 62.380 61.300 -0.001 0.000 1.345 373 I CB 0.014 38.018 38.000 0.006 0.000 1.066 373 I HN 0.681 nan 8.210 nan 0.000 0.406 374 E N 0.735 120.925 120.200 -0.016 0.000 2.561 374 E HA 0.138 4.489 4.350 0.001 0.000 0.254 374 E C -0.130 176.450 176.600 -0.033 0.000 1.213 374 E CA -0.759 55.628 56.400 -0.022 0.000 0.995 374 E CB 0.424 30.113 29.700 -0.019 0.000 1.233 374 E HN 0.111 nan 8.360 nan 0.000 0.556 375 N N 1.383 120.061 118.700 -0.036 0.000 2.430 375 N HA 0.056 4.797 4.740 0.001 0.000 0.265 375 N C -2.012 173.465 175.510 -0.056 0.000 1.100 375 N CA -1.471 51.552 53.050 -0.046 0.000 0.961 375 N CB 1.031 39.492 38.487 -0.043 0.000 1.075 375 N HN 0.127 nan 8.380 nan 0.000 0.478 376 P HA -0.007 nan 4.420 nan 0.000 0.226 376 P C 1.144 178.389 177.300 -0.092 0.000 1.153 376 P CA 0.547 63.583 63.100 -0.106 0.000 0.777 376 P CB 0.438 32.046 31.700 -0.154 0.000 0.794 377 L N -1.444 119.737 121.223 -0.070 0.000 2.375 377 L HA 0.132 4.472 4.340 0.001 0.000 0.215 377 L C 2.309 179.157 176.870 -0.036 0.000 1.108 377 L CA 0.913 55.722 54.840 -0.051 0.000 0.830 377 L CB -1.170 40.862 42.059 -0.046 0.000 0.959 377 L HN -0.101 nan 8.230 nan 0.000 0.457 378 A N -0.544 122.254 122.820 -0.037 0.000 1.850 378 A HA -0.011 4.310 4.320 0.001 0.000 0.212 378 A C 1.045 178.615 177.584 -0.024 0.000 1.208 378 A CA 0.906 52.927 52.037 -0.028 0.000 0.609 378 A CB -0.281 18.702 19.000 -0.027 0.000 0.860 378 A HN 0.391 nan 8.150 nan 0.000 0.448 379 N N -0.896 117.787 118.700 -0.028 0.000 2.524 379 N HA 0.363 5.103 4.740 0.001 0.000 0.261 379 N C -0.070 175.420 175.510 -0.034 0.000 0.998 379 N CA -0.369 52.668 53.050 -0.021 0.000 0.915 379 N CB 0.920 39.398 38.487 -0.015 0.000 1.187 379 N HN 0.231 nan 8.380 nan 0.000 0.507 380 I N 2.717 123.270 120.570 -0.028 0.000 2.676 380 I HA -0.003 4.168 4.170 0.001 0.000 0.259 380 I C 1.450 177.549 176.117 -0.030 0.000 1.194 380 I CA 0.679 61.945 61.300 -0.057 0.000 1.473 380 I CB 0.194 38.179 38.000 -0.026 0.000 1.096 380 I HN 0.505 nan 8.210 nan 0.000 0.443 381 R N -0.192 120.318 120.500 0.016 0.000 2.346 381 R HA -0.025 4.315 4.340 0.001 0.000 0.199 381 R C 1.547 177.864 176.300 0.029 0.000 1.015 381 R CA 1.089 57.216 56.100 0.046 0.000 1.058 381 R CB -0.317 30.013 30.300 0.050 0.000 0.921 381 R HN 0.408 nan 8.270 nan 0.000 0.475 382 T N 0.435 114.986 114.554 -0.006 0.000 3.023 382 T HA 0.006 4.356 4.350 0.001 0.000 0.266 382 T C 1.754 176.448 174.700 -0.010 0.000 1.093 382 T CA 0.539 62.634 62.100 -0.008 0.000 1.129 382 T CB 0.041 68.893 68.868 -0.027 0.000 0.899 382 T HN 0.196 nan 8.240 nan 0.000 0.491 383 L N 0.906 122.103 121.223 -0.043 0.000 2.265 383 L HA -0.049 4.292 4.340 0.001 0.000 0.215 383 L C 2.504 179.433 176.870 0.098 0.000 1.117 383 L CA 1.206 56.020 54.840 -0.043 0.000 0.782 383 L CB -0.701 41.221 42.059 -0.229 0.000 0.914 383 L HN 0.342 nan 8.230 nan 0.000 0.441 384 E N 0.090 120.362 120.200 0.120 0.000 2.338 384 E HA -0.138 4.212 4.350 0.001 0.000 0.197 384 E C 0.581 177.247 176.600 0.111 0.000 1.007 384 E CA 0.457 56.940 56.400 0.138 0.000 0.849 384 E CB 0.200 29.967 29.700 0.111 0.000 0.774 384 E HN 0.353 nan 8.360 nan 0.000 0.506 385 E N 0.941 121.190 120.200 0.082 0.000 2.761 385 E HA 0.118 4.468 4.350 0.001 0.000 0.266 385 E C -0.928 175.708 176.600 0.059 0.000 1.097 385 E CA -0.429 56.016 56.400 0.074 0.000 0.773 385 E CB 1.097 30.835 29.700 0.063 0.000 1.453 385 E HN -0.002 nan 8.360 nan 0.000 0.388 386 V N 0.549 120.500 119.914 0.063 0.000 2.881 386 V HA 0.689 4.809 4.120 0.001 0.000 0.303 386 V C 0.695 176.829 176.094 0.067 0.000 1.070 386 V CA 0.619 62.950 62.300 0.051 0.000 1.074 386 V CB 1.515 33.357 31.823 0.033 0.000 1.012 386 V HN 0.578 nan 8.190 nan 0.000 0.482 387 A N 3.125 125.997 122.820 0.087 0.000 2.259 387 A HA 0.585 4.905 4.320 0.001 0.000 0.213 387 A C 0.237 177.934 177.584 0.187 0.000 1.209 387 A CA 0.134 52.237 52.037 0.109 0.000 0.910 387 A CB 0.092 19.145 19.000 0.089 0.000 0.946 387 A HN 1.187 nan 8.150 nan 0.000 0.497 388 F N -0.092 119.861 119.950 0.004 0.000 2.574 388 F HA 0.595 5.123 4.527 0.001 0.000 0.313 388 F C -1.607 174.200 175.800 0.011 0.000 1.130 388 F CA -0.975 57.025 58.000 0.001 0.000 0.936 388 F CB 1.984 40.975 39.000 -0.016 0.000 1.219 388 F HN -0.179 nan 8.300 nan 0.000 0.445 389 V N 7.578 127.096 119.914 -0.661 0.000 2.525 389 V HA 0.474 4.595 4.120 0.001 0.000 0.299 389 V C -0.592 175.097 176.094 -0.675 0.000 1.034 389 V CA -0.622 61.385 62.300 -0.489 0.000 0.863 389 V CB 1.733 33.464 31.823 -0.154 0.000 0.999 389 V HN 0.895 nan 8.190 nan 0.000 0.423 390 M N 5.245 124.539 119.600 -0.510 0.000 2.253 390 M HA 0.576 5.056 4.480 0.001 0.000 0.314 390 M C -1.077 175.225 176.300 0.002 0.000 1.019 390 M CA -0.512 54.640 55.300 -0.246 0.000 0.932 390 M CB 1.516 34.008 32.600 -0.179 0.000 1.606 390 M HN 0.629 nan 8.290 nan 0.000 0.430 391 K N 4.213 124.714 120.400 0.169 0.000 2.413 391 K HA 0.280 4.600 4.320 0.001 0.000 0.257 391 K C -0.688 176.029 176.600 0.195 0.000 0.946 391 K CA -0.020 56.371 56.287 0.173 0.000 0.823 391 K CB 1.048 33.627 32.500 0.132 0.000 1.109 391 K HN 0.900 nan 8.250 nan 0.000 0.427 392 E N 2.223 122.498 120.200 0.125 0.000 2.360 392 E HA -0.262 4.089 4.350 0.001 0.000 0.238 392 E C 0.386 177.056 176.600 0.116 0.000 1.186 392 E CA 0.726 57.193 56.400 0.112 0.000 0.719 392 E CB -1.386 28.380 29.700 0.109 0.000 1.236 392 E HN 1.162 nan 8.360 nan 0.000 0.386 393 G N -0.139 108.730 108.800 0.114 0.000 2.143 393 G HA2 -0.352 3.609 3.960 0.001 0.000 0.249 393 G HA3 -0.352 3.609 3.960 0.001 0.000 0.249 393 G C 0.055 175.028 174.900 0.120 0.000 0.981 393 G CA 0.682 45.871 45.100 0.149 0.000 0.665 393 G HN 0.223 nan 8.290 nan 0.000 0.528 394 K N 0.035 120.443 120.400 0.013 0.000 2.292 394 K HA 0.589 4.909 4.320 0.001 0.000 0.257 394 K C -0.271 176.100 176.600 -0.382 0.000 0.940 394 K CA -0.798 55.377 56.287 -0.186 0.000 0.811 394 K CB 2.983 35.323 32.500 -0.267 0.000 1.120 394 K HN 0.219 nan 8.250 nan 0.000 0.428 395 V N 4.711 124.356 119.914 -0.449 0.000 2.488 395 V HA 0.127 4.248 4.120 0.001 0.000 0.277 395 V C -0.497 175.280 176.094 -0.528 0.000 1.046 395 V CA 0.410 62.449 62.300 -0.434 0.000 0.986 395 V CB 0.211 31.865 31.823 -0.282 0.000 0.989 395 V HN 0.758 nan 8.190 nan 0.000 0.475 396 Y N 4.375 124.545 120.300 -0.217 0.000 2.483 396 Y HA 0.449 4.999 4.550 0.001 0.000 0.258 396 Y C 1.049 176.880 175.900 -0.116 0.000 1.083 396 Y CA -0.105 57.918 58.100 -0.129 0.000 1.283 396 Y CB 0.633 39.032 38.460 -0.102 0.000 1.178 396 Y HN 0.497 nan 8.280 nan 0.000 0.515 397 K N 0.852 121.218 120.400 -0.057 0.000 2.482 397 K HA 0.532 4.853 4.320 0.001 0.000 0.251 397 K C -0.922 175.679 176.600 0.002 0.000 0.936 397 K CA -0.570 55.703 56.287 -0.023 0.000 0.791 397 K CB 1.792 34.286 32.500 -0.010 0.000 1.213 397 K HN -0.050 nan 8.250 nan 0.000 0.428 398 R N 0.000 120.542 120.500 0.070 0.000 2.786 398 R HA 0.000 4.341 4.340 0.001 0.000 0.208 398 R CA 0.000 56.179 56.100 0.132 0.000 0.921 398 R CB 0.000 30.385 30.300 0.141 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535