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_G DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIXFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.104 176.300 -0.326 0.000 2.045 5 D CA 0.000 53.939 54.000 -0.101 0.000 0.868 5 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 6 F N 0.775 120.732 119.950 0.012 0.000 2.574 6 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 6 F C -1.029 174.776 175.800 0.008 0.000 1.130 6 F CA -0.799 57.210 58.000 0.015 0.000 0.936 6 F CB 1.886 40.905 39.000 0.032 0.000 1.219 6 F HN 0.084 nan 8.300 nan 0.000 0.445 7 L N 5.417 126.741 121.223 0.169 0.000 2.305 7 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 7 L C -0.787 176.133 176.870 0.083 0.000 1.013 7 L CA -0.475 54.420 54.840 0.092 0.000 0.819 7 L CB 1.351 43.433 42.059 0.038 0.000 1.227 7 L HN 0.559 nan 8.230 nan 0.000 0.417 8 I N 5.665 126.264 120.570 0.048 0.000 2.306 8 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 8 I C 0.076 176.180 176.117 -0.022 0.000 1.036 8 I CA -0.787 60.509 61.300 -0.006 0.000 1.221 8 I CB 0.768 38.751 38.000 -0.029 0.000 1.385 8 I HN 0.304 nan 8.210 nan 0.000 0.472 9 K N 4.761 125.140 120.400 -0.036 0.000 2.310 9 K HA 0.340 4.660 4.320 -0.000 0.000 0.290 9 K C -0.201 176.365 176.600 -0.056 0.000 1.077 9 K CA -0.037 56.230 56.287 -0.033 0.000 0.922 9 K CB 1.492 33.976 32.500 -0.027 0.000 1.057 9 K HN 0.556 nan 8.250 nan 0.000 0.479 10 S N 1.668 117.348 115.700 -0.033 0.000 2.600 10 S HA 0.256 4.726 4.470 -0.000 0.000 0.300 10 S C 0.995 175.582 174.600 -0.021 0.000 1.087 10 S CA -0.747 57.431 58.200 -0.035 0.000 0.965 10 S CB 1.689 64.889 63.200 -0.001 0.000 1.089 10 S HN 0.649 nan 8.310 nan 0.000 0.496 11 K N 1.434 121.818 120.400 -0.027 0.000 2.097 11 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 11 K C 0.656 177.243 176.600 -0.021 0.000 1.050 11 K CA 1.134 57.407 56.287 -0.024 0.000 0.938 11 K CB -0.273 32.210 32.500 -0.028 0.000 0.718 11 K HN 0.799 nan 8.250 nan 0.000 0.442 12 G N -0.744 108.051 108.800 -0.007 0.000 2.384 12 G HA2 0.188 4.148 3.960 -0.000 0.000 0.300 12 G HA3 0.188 4.148 3.960 -0.000 0.000 0.300 12 G C -2.008 172.911 174.900 0.033 0.000 1.582 12 G CA -0.710 44.381 45.100 -0.015 0.000 0.875 12 G HN 0.218 nan 8.290 nan 0.000 0.628 13 Y N 0.421 120.699 120.300 -0.036 0.000 2.420 13 Y HA 0.815 5.365 4.550 -0.000 0.000 0.334 13 Y C -0.278 175.597 175.900 -0.043 0.000 1.094 13 Y CA -1.832 56.246 58.100 -0.037 0.000 1.126 13 Y CB 1.914 40.355 38.460 -0.032 0.000 1.217 13 Y HN 0.616 nan 8.280 nan 0.000 0.462 14 L N 4.772 126.033 121.223 0.063 0.000 2.315 14 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 14 L C -0.211 176.704 176.870 0.075 0.000 1.089 14 L CA 0.072 54.894 54.840 -0.030 0.000 0.833 14 L CB 0.187 42.234 42.059 -0.020 0.000 1.170 14 L HN 0.853 nan 8.230 nan 0.000 0.442 15 D N 4.683 125.032 120.400 -0.085 0.000 2.359 15 D HA -0.054 4.585 4.640 -0.000 0.000 0.250 15 D C 1.169 177.474 176.300 0.008 0.000 1.264 15 D CA -0.117 53.908 54.000 0.041 0.000 0.911 15 D CB 0.763 41.537 40.800 -0.044 0.000 1.056 15 D HN 0.708 nan 8.370 nan 0.000 0.499 16 I N 3.995 124.582 120.570 0.028 0.000 2.830 16 I HA -0.198 3.972 4.170 -0.000 0.000 0.263 16 I C 2.014 178.132 176.117 0.001 0.000 1.230 16 I CA 0.984 62.286 61.300 0.004 0.000 1.480 16 I CB 0.020 38.023 38.000 0.004 0.000 1.095 16 I HN 0.365 nan 8.210 nan 0.000 0.455 17 Q N -0.086 119.714 119.800 -0.001 0.000 2.096 17 Q HA -0.110 4.230 4.340 -0.000 0.000 0.197 17 Q C 2.284 178.282 176.000 -0.003 0.000 0.964 17 Q CA 2.352 58.154 55.803 -0.001 0.000 0.838 17 Q CB -0.304 28.430 28.738 -0.008 0.000 0.906 17 Q HN 0.615 nan 8.270 nan 0.000 0.444 18 T N -5.516 109.030 114.554 -0.012 0.000 3.034 18 T HA 0.366 4.716 4.350 -0.000 0.000 0.248 18 T C 1.471 176.157 174.700 -0.024 0.000 1.040 18 T CA 0.795 62.884 62.100 -0.019 0.000 1.107 18 T CB 0.429 69.281 68.868 -0.028 0.000 0.932 18 T HN 0.376 nan 8.240 nan 0.000 0.474 19 G N 1.092 109.872 108.800 -0.034 0.000 2.232 19 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.226 19 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.226 19 G C -0.070 174.792 174.900 -0.064 0.000 0.996 19 G CA 0.119 45.195 45.100 -0.040 0.000 0.626 19 G HN 0.736 nan 8.290 nan 0.000 0.509 20 E N 1.853 122.007 120.200 -0.078 0.000 2.265 20 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 20 E C 0.560 177.059 176.600 -0.169 0.000 1.067 20 E CA -0.605 55.733 56.400 -0.104 0.000 0.900 20 E CB 0.047 29.689 29.700 -0.096 0.000 1.017 20 E HN 0.286 nan 8.360 nan 0.000 0.431 21 I N 6.927 127.401 120.570 -0.160 0.000 2.576 21 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 21 I C 0.604 176.562 176.117 -0.265 0.000 1.126 21 I CA 0.254 61.428 61.300 -0.211 0.000 1.362 21 I CB -0.560 37.359 38.000 -0.135 0.000 1.419 21 I HN 0.409 nan 8.210 nan 0.000 0.533 22 I N 6.873 127.158 120.570 -0.474 0.000 2.331 22 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 22 I C 0.399 176.334 176.117 -0.303 0.000 0.998 22 I CA -0.753 60.284 61.300 -0.438 0.000 1.267 22 I CB 0.857 38.484 38.000 -0.621 0.000 1.386 22 I HN 0.382 nan 8.210 nan 0.000 0.476 23 K N 5.780 126.099 120.400 -0.136 0.000 2.316 23 K HA 0.660 4.979 4.320 -0.000 0.000 0.289 23 K C -0.374 176.233 176.600 0.012 0.000 1.070 23 K CA 0.032 56.290 56.287 -0.048 0.000 0.928 23 K CB 1.071 33.548 32.500 -0.038 0.000 1.039 23 K HN 0.705 nan 8.250 nan 0.000 0.480 24 A N 2.544 125.412 122.820 0.080 0.000 2.493 24 A HA 0.550 4.870 4.320 -0.000 0.000 0.300 24 A C -1.527 176.113 177.584 0.093 0.000 1.152 24 A CA -0.914 51.191 52.037 0.113 0.000 0.643 24 A CB 1.031 20.161 19.000 0.215 0.000 1.316 24 A HN 0.535 nan 8.150 nan 0.000 0.469 25 D N -0.182 120.256 120.400 0.064 0.000 2.340 25 D HA 0.697 5.336 4.640 -0.000 0.000 0.243 25 D C -0.976 175.334 176.300 0.016 0.000 0.988 25 D CA -0.015 54.006 54.000 0.035 0.000 0.959 25 D CB 1.645 42.457 40.800 0.021 0.000 1.226 25 D HN 0.418 nan 8.370 nan 0.000 0.509 26 L N 1.323 122.548 121.223 0.003 0.000 2.385 26 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 26 L C -0.947 175.935 176.870 0.020 0.000 0.990 26 L CA -1.010 53.821 54.840 -0.015 0.000 0.821 26 L CB 2.013 44.050 42.059 -0.037 0.000 1.279 26 L HN 0.060 nan 8.230 nan 0.000 0.412 27 L N 5.087 126.322 121.223 0.019 0.000 2.280 27 L HA 0.535 4.874 4.340 -0.000 0.000 0.287 27 L C -0.761 176.147 176.870 0.063 0.000 1.023 27 L CA -0.071 54.797 54.840 0.045 0.000 0.819 27 L CB 0.932 43.008 42.059 0.030 0.000 1.212 27 L HN 0.317 nan 8.230 nan 0.000 0.420 28 I N 6.162 126.801 120.570 0.115 0.000 2.354 28 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 28 I C -0.149 176.064 176.117 0.159 0.000 1.007 28 I CA -0.343 61.039 61.300 0.137 0.000 1.167 28 I CB 1.162 39.262 38.000 0.168 0.000 1.320 28 I HN 0.714 nan 8.210 nan 0.000 0.458 29 R N 5.019 125.585 120.500 0.110 0.000 2.651 29 R HA 0.514 4.854 4.340 -0.000 0.000 0.278 29 R C -0.508 175.840 176.300 0.079 0.000 1.010 29 R CA -0.620 55.539 56.100 0.098 0.000 0.896 29 R CB 1.286 31.624 30.300 0.062 0.000 1.211 29 R HN 0.455 nan 8.270 nan 0.000 0.456 30 N N 1.414 120.161 118.700 0.079 0.000 2.727 30 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 30 N C 0.620 176.166 175.510 0.060 0.000 1.048 30 N CA 1.625 54.713 53.050 0.062 0.000 0.714 30 N CB -1.131 37.383 38.487 0.045 0.000 0.959 30 N HN 1.226 nan 8.380 nan 0.000 0.544 31 G N -1.176 107.666 108.800 0.071 0.000 2.187 31 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.261 31 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.261 31 G C 0.101 175.035 174.900 0.057 0.000 1.000 31 G CA 1.319 46.455 45.100 0.059 0.000 0.718 31 G HN 0.616 nan 8.290 nan 0.000 0.519 32 K N -0.988 119.450 120.400 0.063 0.000 2.352 32 K HA 0.701 5.021 4.320 -0.000 0.000 0.240 32 K C 0.048 176.689 176.600 0.068 0.000 1.017 32 K CA -1.214 55.114 56.287 0.067 0.000 0.851 32 K CB 1.716 34.253 32.500 0.061 0.000 1.261 32 K HN 0.083 nan 8.250 nan 0.000 0.451 33 I N 2.316 122.929 120.570 0.072 0.000 2.291 33 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 33 I C 0.902 177.043 176.117 0.040 0.000 1.064 33 I CA -0.011 61.314 61.300 0.042 0.000 1.269 33 I CB 1.185 39.190 38.000 0.007 0.000 1.418 33 I HN 0.793 nan 8.210 nan 0.000 0.485 34 A N 5.587 128.429 122.820 0.037 0.000 1.903 34 A HA 0.124 4.443 4.320 -0.000 0.000 0.213 34 A C 0.824 178.419 177.584 0.019 0.000 1.185 34 A CA 0.963 53.020 52.037 0.034 0.000 0.628 34 A CB 0.138 19.160 19.000 0.036 0.000 0.830 34 A HN 0.686 nan 8.150 nan 0.000 0.446 35 E N -0.773 119.432 120.200 0.008 0.000 2.292 35 E HA 0.574 4.923 4.350 -0.000 0.000 0.272 35 E C -1.655 174.931 176.600 -0.023 0.000 0.881 35 E CA -0.434 55.965 56.400 -0.002 0.000 0.754 35 E CB 2.030 31.733 29.700 0.007 0.000 1.201 35 E HN 0.321 nan 8.360 nan 0.000 0.425 36 I N 2.032 122.582 120.570 -0.032 0.000 2.474 36 I HA 0.687 4.857 4.170 -0.000 0.000 0.294 36 I C 0.628 176.750 176.117 0.010 0.000 1.005 36 I CA -0.371 60.903 61.300 -0.043 0.000 1.113 36 I CB 1.594 39.529 38.000 -0.108 0.000 1.289 36 I HN 0.823 nan 8.210 nan 0.000 0.436 37 G N 5.901 114.721 108.800 0.034 0.000 2.225 37 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.203 37 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.203 37 G C -1.341 173.580 174.900 0.034 0.000 1.335 37 G CA -0.832 44.296 45.100 0.046 0.000 1.183 37 G HN 0.403 nan 8.290 nan 0.000 0.488 38 K N 1.032 121.446 120.400 0.024 0.000 2.263 38 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 38 K C -0.522 176.086 176.600 0.012 0.000 1.089 38 K CA -0.090 56.207 56.287 0.017 0.000 0.907 38 K CB 0.890 33.397 32.500 0.012 0.000 1.148 38 K HN 0.430 nan 8.250 nan 0.000 0.470 39 I N 1.057 121.634 120.570 0.011 0.000 2.493 39 I HA 0.166 4.336 4.170 -0.000 0.000 0.298 39 I C 0.725 176.845 176.117 0.005 0.000 0.998 39 I CA -0.634 60.671 61.300 0.009 0.000 1.137 39 I CB 1.377 39.383 38.000 0.010 0.000 1.310 39 I HN 0.434 nan 8.210 nan 0.000 0.445 40 N N 3.469 122.171 118.700 0.003 0.000 2.416 40 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 40 N C -0.091 175.417 175.510 -0.003 0.000 1.195 40 N CA 0.005 53.055 53.050 -0.000 0.000 0.943 40 N CB 0.668 39.154 38.487 -0.001 0.000 1.115 40 N HN 0.740 nan 8.380 nan 0.000 0.481 41 T N 3.329 117.881 114.554 -0.004 0.000 3.162 41 T HA 0.055 4.405 4.350 -0.000 0.000 0.264 41 T C 0.842 175.534 174.700 -0.013 0.000 0.959 41 T CA 0.219 62.314 62.100 -0.008 0.000 1.118 41 T CB -0.140 68.724 68.868 -0.006 0.000 0.979 41 T HN 0.809 nan 8.240 nan 0.000 0.679 42 K N 2.422 122.812 120.400 -0.017 0.000 2.585 42 K HA 0.135 4.455 4.320 -0.000 0.000 0.210 42 K C 0.892 177.475 176.600 -0.028 0.000 1.504 42 K CA -0.029 56.247 56.287 -0.019 0.000 1.029 42 K CB 0.206 32.698 32.500 -0.014 0.000 1.332 42 K HN 0.457 nan 8.250 nan 0.000 0.569 43 D N 0.696 121.076 120.400 -0.034 0.000 2.454 43 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 43 D C 0.575 176.834 176.300 -0.067 0.000 1.143 43 D CA 1.240 55.215 54.000 -0.042 0.000 0.972 43 D CB 0.667 41.446 40.800 -0.036 0.000 1.070 43 D HN 0.343 nan 8.370 nan 0.000 0.433 44 A N -1.016 121.746 122.820 -0.097 0.000 3.458 44 A HA 0.620 4.940 4.320 -0.000 0.000 0.205 44 A C -0.157 177.324 177.584 -0.173 0.000 1.060 44 A CA 0.074 52.018 52.037 -0.155 0.000 0.829 44 A CB 0.131 18.993 19.000 -0.231 0.000 1.419 44 A HN 0.300 nan 8.150 nan 0.000 0.644 45 T N -1.479 112.901 114.554 -0.291 0.000 2.828 45 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 45 T C -0.346 174.303 174.700 -0.086 0.000 1.019 45 T CA -0.377 61.602 62.100 -0.201 0.000 1.031 45 T CB 0.815 69.532 68.868 -0.251 0.000 1.001 45 T HN 0.732 nan 8.240 nan 0.000 0.531 46 V N 2.435 122.351 119.914 0.003 0.000 2.409 46 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 46 V C 0.078 176.221 176.094 0.083 0.000 1.020 46 V CA -0.953 61.375 62.300 0.046 0.000 0.848 46 V CB 1.155 32.985 31.823 0.012 0.000 0.990 46 V HN 0.839 nan 8.190 nan 0.000 0.430 47 I N 2.817 123.451 120.570 0.106 0.000 2.282 47 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 47 I C 0.557 176.641 176.117 -0.055 0.000 1.090 47 I CA 0.166 61.487 61.300 0.036 0.000 1.231 47 I CB 0.968 38.975 38.000 0.012 0.000 1.434 47 I HN 0.485 nan 8.210 nan 0.000 0.487 48 S N 7.139 122.811 115.700 -0.046 0.000 2.642 48 S HA 0.468 4.937 4.470 -0.000 0.000 0.309 48 S C -0.255 174.291 174.600 -0.090 0.000 1.125 48 S CA -0.397 57.768 58.200 -0.059 0.000 1.055 48 S CB -0.057 63.125 63.200 -0.030 0.000 1.157 48 S HN 0.594 nan 8.310 nan 0.000 0.513 49 I N 7.842 128.326 120.570 -0.143 0.000 2.750 49 I HA 0.397 4.567 4.170 -0.000 0.000 0.279 49 I C -2.174 173.872 176.117 -0.118 0.000 1.206 49 I CA -2.098 59.111 61.300 -0.152 0.000 1.101 49 I CB 1.788 39.636 38.000 -0.253 0.000 1.431 49 I HN 0.391 nan 8.210 nan 0.000 0.551 50 P HA 0.281 nan 4.420 nan 0.000 0.266 50 P C -0.011 177.265 177.300 -0.040 0.000 1.381 50 P CA 0.222 63.291 63.100 -0.052 0.000 0.940 50 P CB 0.220 31.897 31.700 -0.038 0.000 1.435 51 D N -0.667 119.709 120.400 -0.040 0.000 2.360 51 D HA 0.104 4.743 4.640 -0.000 0.000 0.210 51 D C 0.395 176.679 176.300 -0.028 0.000 1.047 51 D CA 0.402 54.385 54.000 -0.028 0.000 0.854 51 D CB 0.116 40.903 40.800 -0.021 0.000 0.936 51 D HN 0.172 nan 8.370 nan 0.000 0.514 52 L N 1.242 122.442 121.223 -0.038 0.000 2.282 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 52 L C -0.359 176.495 176.870 -0.027 0.000 1.033 52 L CA -1.011 53.811 54.840 -0.030 0.000 0.807 52 L CB 1.613 43.651 42.059 -0.035 0.000 1.209 52 L HN -0.197 nan 8.230 nan 0.000 0.423 53 I N 3.641 124.200 120.570 -0.018 0.000 2.474 53 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 53 I C -0.098 176.022 176.117 0.006 0.000 1.048 53 I CA -0.024 61.267 61.300 -0.014 0.000 1.383 53 I CB 0.893 38.874 38.000 -0.031 0.000 1.412 53 I HN 0.288 nan 8.210 nan 0.000 0.531 54 L N 7.638 128.882 121.223 0.036 0.000 2.307 54 L HA 0.582 4.921 4.340 -0.000 0.000 0.282 54 L C -0.180 176.731 176.870 0.068 0.000 1.051 54 L CA -0.211 54.671 54.840 0.070 0.000 0.804 54 L CB 0.983 43.105 42.059 0.104 0.000 1.197 54 L HN 0.457 nan 8.230 nan 0.000 0.431 55 I N 0.781 121.372 120.570 0.037 0.000 2.828 55 I HA 0.703 4.873 4.170 -0.000 0.000 0.302 55 I C -2.658 173.457 176.117 -0.002 0.000 1.101 55 I CA -2.501 58.800 61.300 0.001 0.000 1.031 55 I CB 2.116 40.070 38.000 -0.075 0.000 1.231 55 I HN 0.333 nan 8.210 nan 0.000 0.427 56 P HA 0.160 nan 4.420 nan 0.000 0.269 56 P C 0.146 177.423 177.300 -0.038 0.000 1.215 56 P CA 0.018 63.115 63.100 -0.005 0.000 0.780 56 P CB 0.453 32.158 31.700 0.009 0.000 0.898 57 G N 2.361 111.148 108.800 -0.022 0.000 2.321 57 G HA2 0.124 4.084 3.960 -0.000 0.000 0.237 57 G HA3 0.124 4.084 3.960 -0.000 0.000 0.237 57 G C -0.185 174.670 174.900 -0.075 0.000 1.282 57 G CA -0.332 44.737 45.100 -0.052 0.000 0.886 57 G HN 0.390 nan 8.290 nan 0.000 0.528 58 L N 1.552 122.652 121.223 -0.205 0.000 2.418 58 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 58 L C 0.745 177.651 176.870 0.060 0.000 1.143 58 L CA -0.137 54.535 54.840 -0.281 0.000 0.809 58 L CB 1.035 42.566 42.059 -0.881 0.000 1.124 58 L HN 0.365 nan 8.230 nan 0.000 0.456 59 M N 1.806 121.570 119.600 0.274 0.000 2.464 59 M HA 0.344 4.824 4.480 -0.000 0.000 0.308 59 M C -1.309 175.403 176.300 0.687 0.000 1.127 59 M CA -0.594 55.004 55.300 0.496 0.000 0.913 59 M CB 2.353 35.109 32.600 0.261 0.000 1.689 59 M HN 0.392 nan 8.290 nan 0.000 0.445 60 D N 0.792 121.564 120.400 0.620 0.000 2.278 60 D HA 0.322 4.961 4.640 -0.000 0.000 0.245 60 D C 0.201 176.765 176.300 0.441 0.000 1.052 60 D CA -0.067 54.201 54.000 0.447 0.000 0.834 60 D CB 1.733 42.582 40.800 0.082 0.000 1.194 60 D HN 0.685 nan 8.370 nan 0.000 0.481 61 S N 2.293 118.219 115.700 0.377 0.000 2.577 61 S HA 0.068 4.538 4.470 -0.000 0.000 0.219 61 S C 0.336 175.053 174.600 0.195 0.000 0.962 61 S CA -0.114 58.342 58.200 0.427 0.000 0.921 61 S CB -0.184 63.244 63.200 0.380 0.000 0.789 61 S HN 0.582 nan 8.310 nan 0.000 0.497 62 H N 0.393 119.449 119.070 -0.024 0.000 2.941 62 H HA 0.491 5.047 4.556 -0.000 0.000 0.291 62 H C -0.979 174.228 175.328 -0.200 0.000 1.361 62 H CA -0.572 55.391 56.048 -0.142 0.000 1.606 62 H CB 0.957 30.625 29.762 -0.156 0.000 1.848 62 H HN 0.278 nan 8.280 nan 0.000 0.601 63 V N 0.493 120.262 119.914 -0.243 0.000 3.074 63 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 63 V C -0.391 175.428 176.094 -0.457 0.000 1.117 63 V CA -0.811 61.362 62.300 -0.211 0.000 1.014 63 V CB 2.494 34.263 31.823 -0.090 0.000 1.057 63 V HN 0.695 nan 8.190 nan 0.000 0.438 64 H N 2.183 121.271 119.070 0.031 0.000 2.380 64 H HA 0.486 5.041 4.556 -0.000 0.000 0.231 64 H C 0.690 176.048 175.328 0.049 0.000 1.415 64 H CA -0.233 55.819 56.048 0.007 0.000 1.433 64 H CB 1.382 31.132 29.762 -0.019 0.000 1.544 64 H HN 0.632 nan 8.280 nan 0.000 0.503 65 I N 0.547 121.102 120.570 -0.025 0.000 2.252 65 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 65 I C 1.227 177.237 176.117 -0.179 0.000 1.102 65 I CA 1.080 62.204 61.300 -0.293 0.000 1.385 65 I CB 0.459 38.313 38.000 -0.244 0.000 1.064 65 I HN 0.154 nan 8.210 nan 0.000 0.414 66 V N 1.250 121.126 119.914 -0.064 0.000 2.465 66 V HA 0.745 4.865 4.120 -0.000 0.000 0.279 66 V C -0.079 176.015 176.094 -0.001 0.000 1.045 66 V CA 0.186 62.475 62.300 -0.018 0.000 0.938 66 V CB 0.512 32.323 31.823 -0.019 0.000 0.986 66 V HN 0.366 nan 8.190 nan 0.000 0.467 67 G N 4.274 113.079 108.800 0.008 0.000 2.368 67 G HA2 0.081 4.041 3.960 -0.000 0.000 0.303 67 G HA3 0.081 4.041 3.960 -0.000 0.000 0.303 67 G C -1.450 173.403 174.900 -0.078 0.000 1.590 67 G CA -0.848 44.230 45.100 -0.036 0.000 0.938 67 G HN 0.964 nan 8.290 nan 0.000 0.675 68 N N 0.627 119.257 118.700 -0.117 0.000 2.420 68 N HA 0.241 4.981 4.740 -0.000 0.000 0.262 68 N C 0.296 175.481 175.510 -0.542 0.000 1.144 68 N CA -0.336 52.587 53.050 -0.212 0.000 0.952 68 N CB 1.175 39.627 38.487 -0.059 0.000 1.081 68 N HN 0.434 nan 8.380 nan 0.000 0.480 69 D N 0.719 120.307 120.400 -1.354 0.000 2.339 69 D HA 0.032 4.672 4.640 -0.000 0.000 0.217 69 D C -0.190 175.611 176.300 -0.832 0.000 1.050 69 D CA 0.337 53.557 54.000 -1.300 0.000 0.856 69 D CB 0.283 39.976 40.800 -1.846 0.000 0.922 69 D HN 0.338 nan 8.370 nan 0.000 0.518 70 S N 1.487 116.942 115.700 -0.409 0.000 2.549 70 S HA 0.141 4.611 4.470 -0.000 0.000 0.283 70 S C 0.582 175.168 174.600 -0.024 0.000 1.320 70 S CA -0.029 58.209 58.200 0.063 0.000 1.058 70 S CB 1.250 64.633 63.200 0.305 0.000 0.882 70 S HN -0.017 nan 8.310 nan 0.000 0.498 71 K N 1.070 121.476 120.400 0.010 0.000 2.313 71 K HA 0.822 5.142 4.320 -0.000 0.000 0.235 71 K C 0.538 177.146 176.600 0.014 0.000 1.035 71 K CA -0.366 55.916 56.287 -0.008 0.000 0.868 71 K CB 1.236 33.726 32.500 -0.016 0.000 1.232 71 K HN 0.914 nan 8.250 nan 0.000 0.459 72 G N 0.669 109.470 108.800 0.002 0.000 2.757 72 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.638 72 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.638 72 G C 0.364 175.267 174.900 0.005 0.000 1.344 72 G CA 0.023 45.127 45.100 0.007 0.000 0.855 72 G HN 0.538 nan 8.290 nan 0.000 0.537 73 E N 0.499 120.702 120.200 0.005 0.000 2.150 73 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 73 E C 2.276 178.880 176.600 0.007 0.000 0.985 73 E CA 1.569 57.970 56.400 0.002 0.000 0.814 73 E CB -0.110 29.590 29.700 0.001 0.000 0.752 73 E HN 0.809 nan 8.360 nan 0.000 0.466 74 E N 0.837 121.046 120.200 0.015 0.000 2.333 74 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 74 E C 1.534 178.149 176.600 0.026 0.000 1.007 74 E CA 1.341 57.753 56.400 0.021 0.000 0.845 74 E CB -0.054 29.663 29.700 0.028 0.000 0.766 74 E HN 0.162 nan 8.360 nan 0.000 0.507 75 S N -0.658 115.057 115.700 0.025 0.000 2.554 75 S HA 0.151 4.620 4.470 -0.000 0.000 0.226 75 S C 1.472 176.077 174.600 0.009 0.000 0.980 75 S CA -0.459 57.759 58.200 0.031 0.000 0.939 75 S CB 0.035 63.261 63.200 0.043 0.000 0.832 75 S HN 0.169 nan 8.310 nan 0.000 0.486 76 I N 2.217 122.786 120.570 -0.002 0.000 2.315 76 I HA 0.201 4.370 4.170 -0.000 0.000 0.248 76 I C 1.983 178.084 176.117 -0.028 0.000 1.117 76 I CA 1.159 62.447 61.300 -0.019 0.000 1.404 76 I CB -0.207 37.780 38.000 -0.021 0.000 1.071 76 I HN 0.458 nan 8.210 nan 0.000 0.419 77 A N -0.671 122.139 122.820 -0.017 0.000 2.574 77 A HA 0.242 4.562 4.320 -0.000 0.000 0.283 77 A C 0.122 177.700 177.584 -0.009 0.000 1.270 77 A CA -0.425 51.599 52.037 -0.022 0.000 0.945 77 A CB -0.614 18.377 19.000 -0.015 0.000 1.127 77 A HN 0.203 nan 8.150 nan 0.000 0.522 78 D N 1.835 122.235 120.400 0.001 0.000 2.488 78 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 78 D C 1.062 177.367 176.300 0.010 0.000 1.138 78 D CA 0.699 54.711 54.000 0.021 0.000 0.873 78 D CB 1.052 41.877 40.800 0.041 0.000 1.183 78 D HN 0.438 nan 8.370 nan 0.000 0.458 79 S N 0.588 116.308 115.700 0.034 0.000 2.624 79 S HA 0.101 4.570 4.470 -0.000 0.000 0.263 79 S C 1.382 175.984 174.600 0.004 0.000 1.287 79 S CA 0.036 58.255 58.200 0.031 0.000 0.990 79 S CB 1.012 64.276 63.200 0.107 0.000 0.950 79 S HN 0.385 nan 8.310 nan 0.000 0.561 80 S N -0.040 115.613 115.700 -0.079 0.000 2.507 80 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 80 S C 1.427 175.926 174.600 -0.168 0.000 0.988 80 S CA 0.580 58.692 58.200 -0.147 0.000 0.944 80 S CB -0.897 62.171 63.200 -0.220 0.000 0.762 80 S HN 0.824 nan 8.310 nan 0.000 0.526 81 H N 0.262 119.338 119.070 0.010 0.000 2.462 81 H HA 0.120 4.676 4.556 -0.000 0.000 0.292 81 H C 1.935 177.282 175.328 0.033 0.000 1.049 81 H CA 1.504 57.560 56.048 0.014 0.000 1.334 81 H CB -0.273 29.490 29.762 0.002 0.000 1.404 81 H HN 0.444 nan 8.280 nan 0.000 0.544 82 M N 0.700 120.390 119.600 0.149 0.000 2.117 82 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 82 M C 2.387 178.838 176.300 0.251 0.000 1.065 82 M CA 1.545 56.947 55.300 0.169 0.000 1.114 82 M CB -0.708 31.996 32.600 0.175 0.000 1.361 82 M HN 0.189 nan 8.290 nan 0.000 0.408 83 G N -1.939 106.960 108.800 0.165 0.000 2.443 83 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 83 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 83 G C 1.381 176.359 174.900 0.130 0.000 1.131 83 G CA 1.319 46.507 45.100 0.147 0.000 0.775 83 G HN 0.513 nan 8.290 nan 0.000 0.547 84 T N 0.659 115.266 114.554 0.089 0.000 2.851 84 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 84 T C 2.567 177.306 174.700 0.064 0.000 1.043 84 T CA 0.887 63.027 62.100 0.067 0.000 1.140 84 T CB -0.131 68.780 68.868 0.072 0.000 0.872 84 T HN 0.057 nan 8.240 nan 0.000 0.446 85 V N 0.118 120.066 119.914 0.057 0.000 2.287 85 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 85 V C 2.090 178.143 176.094 -0.067 0.000 1.053 85 V CA 1.589 63.865 62.300 -0.039 0.000 1.027 85 V CB -0.737 31.020 31.823 -0.110 0.000 0.646 85 V HN 0.597 nan 8.190 nan 0.000 0.447 86 W N 0.461 121.747 121.300 -0.024 0.000 2.350 86 W HA -0.070 4.590 4.660 -0.000 0.000 0.289 86 W C 2.487 178.959 176.519 -0.078 0.000 1.215 86 W CA 1.222 58.543 57.345 -0.039 0.000 1.236 86 W CB -0.736 28.706 29.460 -0.031 0.000 1.130 86 W HN 0.313 nan 8.180 nan 0.000 0.541 87 G N -0.252 108.634 108.800 0.143 0.000 2.432 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 87 G C 1.389 176.278 174.900 -0.019 0.000 1.135 87 G CA 1.422 46.533 45.100 0.018 0.000 0.767 87 G HN 0.152 nan 8.290 nan 0.000 0.550 88 V N 0.535 120.442 119.914 -0.012 0.000 2.270 88 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 88 V C 2.991 179.062 176.094 -0.038 0.000 1.043 88 V CA 1.475 63.755 62.300 -0.033 0.000 1.014 88 V CB -0.585 31.214 31.823 -0.040 0.000 0.645 88 V HN 0.239 nan 8.190 nan 0.000 0.447 89 V N 0.924 120.813 119.914 -0.041 0.000 2.252 89 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 89 V C 2.320 178.423 176.094 0.015 0.000 1.056 89 V CA 2.444 64.729 62.300 -0.025 0.000 1.022 89 V CB -0.899 30.884 31.823 -0.068 0.000 0.641 89 V HN 0.578 nan 8.190 nan 0.000 0.445 90 N N 0.150 118.858 118.700 0.014 0.000 2.309 90 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 90 N C 1.773 177.205 175.510 -0.130 0.000 1.018 90 N CA 1.423 54.418 53.050 -0.092 0.000 0.876 90 N CB -0.409 37.851 38.487 -0.379 0.000 0.972 90 N HN 0.521 nan 8.380 nan 0.000 0.434 91 A N 0.988 123.746 122.820 -0.103 0.000 1.930 91 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 91 A C 2.195 179.744 177.584 -0.058 0.000 1.175 91 A CA 1.499 53.484 52.037 -0.086 0.000 0.627 91 A CB -0.462 18.492 19.000 -0.077 0.000 0.815 91 A HN 0.391 nan 8.150 nan 0.000 0.443 92 E N 0.174 120.349 120.200 -0.041 0.000 2.031 92 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 92 E C 1.929 178.532 176.600 0.005 0.000 0.994 92 E CA 1.574 57.957 56.400 -0.029 0.000 0.800 92 E CB -0.167 29.526 29.700 -0.011 0.000 0.752 92 E HN 0.560 nan 8.360 nan 0.000 0.447 93 K N -0.403 120.017 120.400 0.034 0.000 2.113 93 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 93 K C 2.220 178.881 176.600 0.102 0.000 1.047 93 K CA 1.832 58.167 56.287 0.079 0.000 0.928 93 K CB -0.189 32.379 32.500 0.112 0.000 0.716 93 K HN 0.202 nan 8.250 nan 0.000 0.446 94 T N 1.556 116.156 114.554 0.076 0.000 2.777 94 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 94 T C 1.707 176.504 174.700 0.161 0.000 1.040 94 T CA 0.875 63.041 62.100 0.109 0.000 1.141 94 T CB -0.135 68.759 68.868 0.042 0.000 0.868 94 T HN 0.091 nan 8.240 nan 0.000 0.444 95 L N 0.936 122.193 121.223 0.056 0.000 2.027 95 L HA 0.065 4.405 4.340 -0.000 0.000 0.206 95 L C 2.100 178.981 176.870 0.018 0.000 1.074 95 L CA 1.666 56.503 54.840 -0.005 0.000 0.745 95 L CB -0.628 41.326 42.059 -0.174 0.000 0.898 95 L HN 0.122 nan 8.230 nan 0.000 0.433 96 M N -0.520 119.101 119.600 0.034 0.000 2.358 96 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 96 M C 2.056 178.410 176.300 0.091 0.000 1.064 96 M CA 1.315 56.647 55.300 0.053 0.000 1.093 96 M CB -1.613 31.022 32.600 0.059 0.000 1.401 96 M HN 0.449 nan 8.290 nan 0.000 0.440 97 A N -0.640 122.275 122.820 0.159 0.000 2.238 97 A HA 0.424 4.743 4.320 -0.000 0.000 0.208 97 A C 1.627 179.324 177.584 0.189 0.000 1.177 97 A CA 0.841 53.015 52.037 0.229 0.000 0.804 97 A CB -0.705 18.509 19.000 0.357 0.000 0.823 97 A HN 0.629 nan 8.150 nan 0.000 0.482 98 G N -1.970 106.883 108.800 0.087 0.000 2.131 98 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 98 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 98 G C -0.151 174.632 174.900 -0.196 0.000 0.990 98 G CA -0.035 45.016 45.100 -0.081 0.000 0.671 98 G HN 0.336 nan 8.290 nan 0.000 0.521 99 F N 1.590 121.568 119.950 0.046 0.000 2.391 99 F HA 0.504 5.031 4.527 -0.000 0.000 0.359 99 F C 1.653 177.472 175.800 0.030 0.000 1.122 99 F CA 0.327 58.368 58.000 0.069 0.000 1.120 99 F CB 1.808 40.877 39.000 0.115 0.000 1.142 99 F HN 0.101 nan 8.300 nan 0.000 0.483 100 T N -2.358 112.289 114.554 0.155 0.000 2.990 100 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 100 T C 0.481 175.247 174.700 0.110 0.000 1.041 100 T CA 0.097 62.245 62.100 0.080 0.000 1.010 100 T CB 0.134 69.024 68.868 0.035 0.000 1.003 100 T HN 0.403 nan 8.240 nan 0.000 0.499 101 T N 2.419 117.091 114.554 0.196 0.000 3.031 101 T HA 0.628 4.978 4.350 -0.000 0.000 0.305 101 T C -0.768 174.122 174.700 0.316 0.000 0.985 101 T CA -0.702 61.530 62.100 0.220 0.000 1.008 101 T CB 1.906 70.939 68.868 0.276 0.000 1.005 101 T HN 0.428 nan 8.240 nan 0.000 0.444 102 V N 1.238 121.236 119.914 0.139 0.000 2.960 102 V HA 0.769 4.889 4.120 -0.000 0.000 0.315 102 V C -0.458 175.505 176.094 -0.219 0.000 1.087 102 V CA -1.518 60.835 62.300 0.089 0.000 0.982 102 V CB 2.189 34.043 31.823 0.051 0.000 1.039 102 V HN 0.794 nan 8.190 nan 0.000 0.437 103 R N 2.189 122.533 120.500 -0.259 0.000 2.247 103 R HA 0.411 4.751 4.340 -0.000 0.000 0.329 103 R C -0.338 175.801 176.300 -0.268 0.000 1.014 103 R CA -0.268 55.589 56.100 -0.406 0.000 0.907 103 R CB 0.411 30.422 30.300 -0.482 0.000 1.146 103 R HN 0.972 nan 8.270 nan 0.000 0.499 104 N N 1.936 120.486 118.700 -0.250 0.000 2.470 104 N HA 0.022 4.762 4.740 -0.000 0.000 0.268 104 N C 0.090 175.423 175.510 -0.295 0.000 1.136 104 N CA -0.027 52.865 53.050 -0.263 0.000 0.961 104 N CB 1.402 39.783 38.487 -0.177 0.000 1.067 104 N HN 0.300 nan 8.380 nan 0.000 0.468 105 V N 1.909 121.552 119.914 -0.452 0.000 3.346 105 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 105 V C 0.125 176.102 176.094 -0.195 0.000 1.457 105 V CA 0.365 62.421 62.300 -0.407 0.000 1.069 105 V CB -0.078 31.351 31.823 -0.657 0.000 0.944 105 V HN 0.816 nan 8.190 nan 0.000 0.449 106 G N 0.320 109.078 108.800 -0.071 0.000 1.984 106 G HA2 0.651 4.611 3.960 -0.000 0.000 0.313 106 G HA3 0.651 4.611 3.960 -0.000 0.000 0.313 106 G C -1.008 173.954 174.900 0.105 0.000 1.632 106 G CA 0.370 45.526 45.100 0.092 0.000 0.963 106 G HN 0.676 nan 8.290 nan 0.000 0.595 107 A N 0.759 123.569 122.820 -0.017 0.000 2.594 107 A HA 1.046 5.366 4.320 -0.000 0.000 0.295 107 A C -0.101 177.404 177.584 -0.133 0.000 1.071 107 A CA -0.023 51.982 52.037 -0.053 0.000 0.685 107 A CB 1.471 20.443 19.000 -0.045 0.000 1.285 107 A HN 2.377 nan 8.150 nan 0.000 0.405 108 A N 0.984 123.722 122.820 -0.136 0.000 2.295 108 A HA 0.670 4.990 4.320 -0.000 0.000 0.318 108 A C 0.527 177.986 177.584 -0.208 0.000 1.134 108 A CA -0.046 51.883 52.037 -0.181 0.000 0.827 108 A CB -0.031 18.892 19.000 -0.128 0.000 1.136 108 A HN 1.563 nan 8.150 nan 0.000 0.493 109 N N -0.388 118.150 118.700 -0.270 0.000 2.800 109 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 109 N C -0.516 174.967 175.510 -0.045 0.000 1.078 109 N CA 1.667 54.619 53.050 -0.163 0.000 0.804 109 N CB -2.009 36.411 38.487 -0.112 0.000 1.135 109 N HN 0.999 nan 8.380 nan 0.000 0.565 110 Y N -3.149 117.116 120.300 -0.058 0.000 4.409 110 Y HA -0.312 4.238 4.550 -0.000 0.000 0.228 110 Y C 1.595 177.472 175.900 -0.038 0.000 1.108 110 Y CA 0.858 58.935 58.100 -0.039 0.000 1.955 110 Y CB -2.096 36.340 38.460 -0.040 0.000 1.615 110 Y HN 0.426 nan 8.280 nan 0.000 0.665 111 A N 0.434 123.265 122.820 0.018 0.000 2.015 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 111 A C 2.076 179.666 177.584 0.010 0.000 1.163 111 A CA 1.607 53.648 52.037 0.007 0.000 0.646 111 A CB -0.355 18.624 19.000 -0.035 0.000 0.806 111 A HN 0.617 nan 8.150 nan 0.000 0.448 112 D N 0.633 121.032 120.400 -0.002 0.000 2.144 112 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 112 D C 1.857 178.166 176.300 0.015 0.000 0.984 112 D CA 1.863 55.858 54.000 -0.008 0.000 0.834 112 D CB -1.278 39.503 40.800 -0.032 0.000 0.955 112 D HN 0.593 nan 8.370 nan 0.000 0.465 113 V N -0.844 119.108 119.914 0.063 0.000 2.667 113 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 113 V C 2.174 178.294 176.094 0.044 0.000 1.065 113 V CA 1.726 64.065 62.300 0.066 0.000 1.083 113 V CB -0.492 31.399 31.823 0.113 0.000 0.692 113 V HN 0.095 nan 8.190 nan 0.000 0.468 114 S N 0.587 116.315 115.700 0.047 0.000 2.355 114 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 114 S C 1.946 176.557 174.600 0.017 0.000 1.031 114 S CA 1.687 59.907 58.200 0.034 0.000 0.993 114 S CB -0.262 62.962 63.200 0.040 0.000 0.859 114 S HN 0.532 nan 8.310 nan 0.000 0.453 115 V N 2.097 122.016 119.914 0.009 0.000 2.358 115 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 115 V C 2.520 178.606 176.094 -0.013 0.000 1.047 115 V CA 1.740 64.037 62.300 -0.006 0.000 1.035 115 V CB -0.644 31.169 31.823 -0.017 0.000 0.658 115 V HN 0.395 nan 8.190 nan 0.000 0.452 116 R N 0.210 120.702 120.500 -0.013 0.000 2.083 116 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 116 R C 2.012 178.307 176.300 -0.008 0.000 1.137 116 R CA 2.343 58.432 56.100 -0.018 0.000 0.951 116 R CB -0.413 29.877 30.300 -0.018 0.000 0.851 116 R HN 0.482 nan 8.270 nan 0.000 0.434 117 D N 0.198 120.600 120.400 0.002 0.000 2.144 117 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 117 D C 1.751 178.054 176.300 0.006 0.000 0.978 117 D CA 1.460 55.464 54.000 0.006 0.000 0.833 117 D CB -0.284 40.524 40.800 0.012 0.000 0.961 117 D HN 0.399 nan 8.370 nan 0.000 0.470 118 A N 0.610 123.433 122.820 0.005 0.000 1.902 118 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 118 A C 2.349 179.935 177.584 0.003 0.000 1.181 118 A CA 0.965 53.005 52.037 0.005 0.000 0.623 118 A CB -0.739 18.262 19.000 0.003 0.000 0.818 118 A HN 0.197 nan 8.150 nan 0.000 0.443 119 I N -0.718 119.849 120.570 -0.006 0.000 2.142 119 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 119 I C 2.644 178.762 176.117 0.002 0.000 1.078 119 I CA 1.670 62.963 61.300 -0.011 0.000 1.343 119 I CB -0.317 37.664 38.000 -0.031 0.000 1.046 119 I HN 0.419 nan 8.210 nan 0.000 0.405 120 E N 1.302 121.504 120.200 0.002 0.000 2.118 120 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 120 E C 2.127 178.738 176.600 0.017 0.000 0.992 120 E CA 1.301 57.707 56.400 0.010 0.000 0.804 120 E CB 0.047 29.751 29.700 0.006 0.000 0.741 120 E HN 0.446 nan 8.360 nan 0.000 0.458 121 R N -1.223 119.286 120.500 0.016 0.000 2.313 121 R HA 0.040 4.379 4.340 -0.000 0.000 0.199 121 R C 1.309 177.624 176.300 0.025 0.000 0.958 121 R CA 0.523 56.635 56.100 0.018 0.000 1.047 121 R CB 0.229 30.537 30.300 0.014 0.000 0.955 121 R HN 0.266 nan 8.270 nan 0.000 0.481 122 G N 0.315 109.134 108.800 0.031 0.000 2.143 122 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 122 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 122 G C 0.749 175.672 174.900 0.037 0.000 0.991 122 G CA 0.361 45.488 45.100 0.045 0.000 0.689 122 G HN 0.205 nan 8.290 nan 0.000 0.522 123 V N 0.271 120.200 119.914 0.024 0.000 2.379 123 V HA 0.179 4.299 4.120 -0.000 0.000 0.245 123 V C 1.610 177.714 176.094 0.017 0.000 1.044 123 V CA 2.146 64.457 62.300 0.018 0.000 1.036 123 V CB -0.479 31.350 31.823 0.011 0.000 0.664 123 V HN 0.821 nan 8.190 nan 0.000 0.453 124 I N -3.242 117.336 120.570 0.014 0.000 3.042 124 I HA 0.595 4.765 4.170 -0.000 0.000 0.310 124 I C -1.023 175.098 176.117 0.006 0.000 1.117 124 I CA -1.060 60.245 61.300 0.008 0.000 1.003 124 I CB 1.982 39.977 38.000 -0.009 0.000 1.228 124 I HN -0.150 nan 8.210 nan 0.000 0.443 125 N N 1.812 120.511 118.700 -0.003 0.000 2.518 125 N HA 0.776 5.516 4.740 -0.000 0.000 0.283 125 N C -0.120 175.315 175.510 -0.126 0.000 1.119 125 N CA -0.097 52.911 53.050 -0.069 0.000 0.983 125 N CB 1.718 40.180 38.487 -0.041 0.000 1.139 125 N HN 1.065 nan 8.380 nan 0.000 0.465 126 G N 0.674 109.350 108.800 -0.207 0.000 2.322 126 G HA2 0.259 4.219 3.960 -0.000 0.000 0.295 126 G HA3 0.259 4.219 3.960 -0.000 0.000 0.295 126 G C -3.307 171.495 174.900 -0.162 0.000 1.369 126 G CA -0.722 44.282 45.100 -0.160 0.000 0.821 126 G HN 0.300 nan 8.290 nan 0.000 0.536 127 P HA 0.305 nan 4.420 nan 0.000 0.274 127 P C 0.103 177.381 177.300 -0.036 0.000 1.237 127 P CA 0.069 63.143 63.100 -0.044 0.000 0.793 127 P CB 0.602 32.318 31.700 0.027 0.000 0.977 128 T N 2.884 117.431 114.554 -0.012 0.000 2.793 128 T HA 0.138 4.487 4.350 -0.000 0.000 0.289 128 T C 0.596 175.278 174.700 -0.029 0.000 0.956 128 T CA 0.553 62.647 62.100 -0.010 0.000 1.177 128 T CB -0.704 68.172 68.868 0.014 0.000 0.897 128 T HN 0.250 nan 8.240 nan 0.000 0.533 129 M N 4.067 123.635 119.600 -0.055 0.000 2.264 129 M HA 0.399 4.879 4.480 -0.000 0.000 0.352 129 M C -0.296 175.929 176.300 -0.125 0.000 1.173 129 M CA -0.512 54.731 55.300 -0.095 0.000 1.075 129 M CB 1.244 33.794 32.600 -0.083 0.000 1.621 129 M HN 0.298 nan 8.290 nan 0.000 0.457 130 L N 4.588 125.682 121.223 -0.215 0.000 2.265 130 L HA 0.553 4.892 4.340 -0.000 0.000 0.289 130 L C -0.365 176.393 176.870 -0.188 0.000 1.033 130 L CA -0.944 53.765 54.840 -0.219 0.000 0.814 130 L CB 1.007 42.851 42.059 -0.359 0.000 1.203 130 L HN 0.523 nan 8.230 nan 0.000 0.423 131 V N 0.266 120.114 119.914 -0.110 0.000 2.769 131 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 131 V C 0.662 176.726 176.094 -0.050 0.000 1.058 131 V CA -0.165 62.085 62.300 -0.083 0.000 0.952 131 V CB 1.749 33.546 31.823 -0.044 0.000 1.019 131 V HN 0.799 nan 8.190 nan 0.000 0.445 132 S N 1.202 116.872 115.700 -0.050 0.000 2.512 132 S HA 0.500 4.970 4.470 -0.000 0.000 0.216 132 S C 1.213 175.820 174.600 0.013 0.000 1.006 132 S CA 0.552 58.739 58.200 -0.022 0.000 0.915 132 S CB -0.411 62.761 63.200 -0.047 0.000 0.824 132 S HN 2.552 nan 8.310 nan 0.000 0.497 133 G N 2.101 110.903 108.800 0.002 0.000 2.641 133 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 133 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 133 G C -3.062 171.753 174.900 -0.141 0.000 1.315 133 G CA -0.499 44.557 45.100 -0.073 0.000 0.907 133 G HN 0.476 nan 8.290 nan 0.000 0.572 134 P HA 0.468 nan 4.420 nan 0.000 0.268 134 P C 0.210 177.487 177.300 -0.038 0.000 1.204 134 P CA 0.750 63.759 63.100 -0.152 0.000 0.768 134 P CB 0.785 32.369 31.700 -0.193 0.000 0.842 135 A N 4.303 127.119 122.820 -0.007 0.000 2.407 135 A HA 0.361 4.681 4.320 -0.000 0.000 0.248 135 A C 0.009 177.653 177.584 0.100 0.000 1.082 135 A CA -0.374 51.700 52.037 0.061 0.000 0.785 135 A CB -0.256 18.781 19.000 0.062 0.000 1.020 135 A HN 0.494 nan 8.150 nan 0.000 0.489 136 L N 2.023 123.361 121.223 0.193 0.000 2.312 136 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 136 L C 0.702 177.811 176.870 0.399 0.000 1.070 136 L CA -0.187 54.805 54.840 0.253 0.000 0.805 136 L CB 1.026 43.224 42.059 0.232 0.000 1.174 136 L HN 0.851 nan 8.230 nan 0.000 0.434 137 G N 2.317 111.286 108.800 0.282 0.000 2.684 137 G HA2 0.581 4.541 3.960 -0.000 0.000 0.290 137 G HA3 0.581 4.541 3.960 -0.000 0.000 0.290 137 G C -0.871 173.898 174.900 -0.219 0.000 1.425 137 G CA -0.831 44.304 45.100 0.058 0.000 0.822 137 G HN 0.664 nan 8.290 nan 0.000 0.482 138 I N -1.565 118.650 120.570 -0.592 0.000 2.945 138 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 138 I C 0.392 176.393 176.117 -0.193 0.000 1.093 138 I CA -0.466 60.580 61.300 -0.424 0.000 1.336 138 I CB 0.761 38.463 38.000 -0.497 0.000 1.435 138 I HN 0.319 nan 8.210 nan 0.000 0.593 139 T N 4.067 118.546 114.554 -0.125 0.000 2.831 139 T HA 0.271 4.621 4.350 -0.000 0.000 0.291 139 T C 1.061 175.716 174.700 -0.075 0.000 0.981 139 T CA 1.245 63.297 62.100 -0.081 0.000 1.174 139 T CB 0.126 68.963 68.868 -0.053 0.000 0.929 139 T HN 1.222 nan 8.240 nan 0.000 0.532 140 G N 2.814 111.578 108.800 -0.060 0.000 2.162 140 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 140 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 140 G C 0.542 175.416 174.900 -0.043 0.000 0.976 140 G CA -0.035 45.039 45.100 -0.043 0.000 0.655 140 G HN 1.118 nan 8.290 nan 0.000 0.533 141 G N -1.576 107.186 108.800 -0.063 0.000 2.588 141 G HA2 0.440 4.399 3.960 -0.000 0.000 0.278 141 G HA3 0.440 4.399 3.960 -0.000 0.000 0.278 141 G C 0.656 175.560 174.900 0.006 0.000 1.307 141 G CA 0.612 45.690 45.100 -0.037 0.000 1.016 141 G HN 0.592 nan 8.290 nan 0.000 0.503 142 H N -1.370 117.673 119.070 -0.045 0.000 2.352 142 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 142 H C 2.306 177.575 175.328 -0.098 0.000 1.097 142 H CA 2.171 58.174 56.048 -0.074 0.000 1.311 142 H CB -0.321 29.381 29.762 -0.101 0.000 1.377 142 H HN 0.281 nan 8.280 nan 0.000 0.504 143 c N 0.572 119.088 118.600 -0.140 0.000 2.448 143 c HA 0.003 4.573 4.570 -0.000 0.000 0.280 143 c C 0.951 174.972 174.090 -0.116 0.000 1.398 143 c CA 0.104 56.342 56.329 -0.150 0.000 1.774 143 c CB -0.752 41.754 42.510 -0.005 0.000 1.888 143 c HN 0.575 nan 8.230 nan 0.000 0.519 144 D N -0.531 119.814 120.400 -0.091 0.000 2.313 144 D HA 0.099 4.738 4.640 -0.000 0.000 0.247 144 D C -0.265 176.027 176.300 -0.014 0.000 1.094 144 D CA 0.019 53.985 54.000 -0.056 0.000 0.925 144 D CB 0.385 41.149 40.800 -0.061 0.000 1.188 144 D HN 0.492 nan 8.370 nan 0.000 0.430 145 H N 2.194 121.240 119.070 -0.040 0.000 2.761 145 H HA 0.304 4.860 4.556 -0.000 0.000 0.284 145 H C -0.413 174.946 175.328 0.052 0.000 1.105 145 H CA -0.445 55.622 56.048 0.032 0.000 1.352 145 H CB 0.084 29.964 29.762 0.197 0.000 1.423 145 H HN 0.127 nan 8.280 nan 0.000 0.464 146 N N 5.484 124.050 118.700 -0.223 0.000 2.558 146 N HA 0.061 4.801 4.740 -0.000 0.000 0.281 146 N C -0.066 175.298 175.510 -0.243 0.000 1.219 146 N CA 0.083 53.042 53.050 -0.152 0.000 0.942 146 N CB 0.584 39.016 38.487 -0.092 0.000 1.241 146 N HN 0.619 nan 8.380 nan 0.000 0.511 147 L N -0.530 120.410 121.223 -0.471 0.000 2.638 147 L HA 0.339 4.679 4.340 -0.000 0.000 0.232 147 L C 0.426 177.205 176.870 -0.152 0.000 1.099 147 L CA 0.448 55.069 54.840 -0.365 0.000 0.883 147 L CB 0.356 42.087 42.059 -0.548 0.000 1.136 147 L HN 0.117 nan 8.230 nan 0.000 0.492 148 L N -0.122 121.069 121.223 -0.053 0.000 2.334 148 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 148 L C -1.848 175.051 176.870 0.047 0.000 1.036 148 L CA -1.942 52.856 54.840 -0.070 0.000 0.807 148 L CB 0.996 42.966 42.059 -0.148 0.000 1.231 148 L HN -0.132 nan 8.230 nan 0.000 0.438 149 P HA 0.041 nan 4.420 nan 0.000 0.269 149 P C -2.052 175.396 177.300 0.246 0.000 1.217 149 P CA -0.855 62.366 63.100 0.202 0.000 0.783 149 P CB -0.020 31.857 31.700 0.294 0.000 0.898 150 P HA -0.124 nan 4.420 nan 0.000 0.223 150 P C 0.879 178.249 177.300 0.117 0.000 1.151 150 P CA 1.247 64.421 63.100 0.122 0.000 0.787 150 P CB 0.225 31.966 31.700 0.070 0.000 0.788 151 E N -0.525 119.733 120.200 0.097 0.000 2.160 151 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 151 E C 1.652 178.210 176.600 -0.070 0.000 0.991 151 E CA 1.174 57.560 56.400 -0.023 0.000 0.810 151 E CB -0.971 28.657 29.700 -0.119 0.000 0.742 151 E HN 0.318 nan 8.360 nan 0.000 0.466 152 F N 0.087 120.065 119.950 0.047 0.000 2.325 152 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 152 F C 0.941 176.797 175.800 0.093 0.000 1.090 152 F CA 0.792 58.831 58.000 0.066 0.000 1.392 152 F CB -0.376 38.667 39.000 0.072 0.000 1.053 152 F HN -0.057 nan 8.300 nan 0.000 0.521 153 N N -0.715 118.135 118.700 0.250 0.000 2.716 153 N HA -0.325 4.415 4.740 -0.000 0.000 0.250 153 N C -0.559 175.066 175.510 0.192 0.000 1.033 153 N CA 0.070 53.221 53.050 0.167 0.000 0.727 153 N CB -1.326 37.216 38.487 0.092 0.000 0.950 153 N HN 0.374 nan 8.380 nan 0.000 0.541 154 Y N 0.449 120.826 120.300 0.128 0.000 2.365 154 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 154 Y C -0.223 175.714 175.900 0.063 0.000 1.016 154 Y CA -0.272 57.881 58.100 0.088 0.000 1.196 154 Y CB 0.797 39.303 38.460 0.076 0.000 1.167 154 Y HN 0.077 nan 8.280 nan 0.000 0.509 155 S N 4.113 119.466 115.700 -0.578 0.000 2.503 155 S HA 0.445 4.914 4.470 -0.000 0.000 0.301 155 S C -0.636 173.415 174.600 -0.915 0.000 1.087 155 S CA -0.841 57.013 58.200 -0.577 0.000 1.042 155 S CB 1.103 64.154 63.200 -0.248 0.000 1.043 155 S HN 0.841 nan 8.310 nan 0.000 0.489 156 S N 1.603 116.909 115.700 -0.656 0.000 2.617 156 S HA 0.252 4.722 4.470 -0.000 0.000 0.259 156 S C 1.069 175.541 174.600 -0.214 0.000 1.301 156 S CA -0.449 57.503 58.200 -0.413 0.000 0.984 156 S CB 0.277 63.398 63.200 -0.131 0.000 0.954 156 S HN 0.801 nan 8.310 nan 0.000 0.572 157 E N 0.946 121.072 120.200 -0.122 0.000 2.097 157 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 157 E C 1.736 178.309 176.600 -0.044 0.000 1.000 157 E CA 1.385 57.739 56.400 -0.076 0.000 0.804 157 E CB -0.740 28.906 29.700 -0.090 0.000 0.740 157 E HN 0.891 nan 8.360 nan 0.000 0.454 158 G N -0.138 108.639 108.800 -0.039 0.000 3.189 158 G HA2 0.096 4.056 3.960 -0.000 0.000 0.225 158 G HA3 0.096 4.056 3.960 -0.000 0.000 0.225 158 G C 0.121 175.043 174.900 0.036 0.000 1.159 158 G CA -0.288 44.819 45.100 0.011 0.000 0.763 158 G HN 0.009 nan 8.290 nan 0.000 0.549 159 V N 1.906 121.816 119.914 -0.007 0.000 2.458 159 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 159 V C 0.446 176.561 176.094 0.034 0.000 1.009 159 V CA -0.135 62.161 62.300 -0.006 0.000 1.091 159 V CB 0.382 32.166 31.823 -0.065 0.000 0.960 159 V HN 0.249 nan 8.190 nan 0.000 0.476 160 V N 1.758 121.724 119.914 0.088 0.000 2.876 160 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 160 V C -0.323 175.853 176.094 0.136 0.000 1.085 160 V CA -0.708 61.663 62.300 0.119 0.000 0.945 160 V CB 2.585 34.497 31.823 0.149 0.000 1.017 160 V HN 0.685 nan 8.190 nan 0.000 0.428 161 D N 1.716 122.180 120.400 0.107 0.000 2.651 161 D HA 0.252 4.892 4.640 -0.000 0.000 0.280 161 D C 0.132 176.487 176.300 0.092 0.000 1.496 161 D CA 0.569 54.621 54.000 0.087 0.000 0.792 161 D CB 1.330 42.150 40.800 0.033 0.000 1.144 161 D HN 0.885 nan 8.370 nan 0.000 0.470 162 S N -0.787 114.973 115.700 0.100 0.000 2.570 162 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 162 S C -2.598 172.006 174.600 0.008 0.000 1.149 162 S CA -0.973 57.271 58.200 0.074 0.000 0.837 162 S CB 2.789 66.055 63.200 0.110 0.000 1.124 162 S HN -0.352 nan 8.310 nan 0.000 0.465 163 P HA -0.015 nan 4.420 nan 0.000 0.216 163 P C 0.570 177.646 177.300 -0.372 0.000 1.150 163 P CA 1.349 64.259 63.100 -0.316 0.000 0.843 163 P CB -0.080 31.336 31.700 -0.473 0.000 0.787 164 W N -0.032 121.257 121.300 -0.018 0.000 2.476 164 W HA 0.015 4.675 4.660 -0.000 0.000 0.281 164 W C 2.361 178.877 176.519 -0.005 0.000 1.230 164 W CA 0.467 57.804 57.345 -0.013 0.000 1.287 164 W CB -0.648 28.809 29.460 -0.006 0.000 1.108 164 W HN 0.014 nan 8.180 nan 0.000 0.567 165 E N 0.431 120.744 120.200 0.188 0.000 2.077 165 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 165 E C 2.342 178.986 176.600 0.073 0.000 0.989 165 E CA 1.369 57.842 56.400 0.123 0.000 0.800 165 E CB -0.379 29.382 29.700 0.102 0.000 0.746 165 E HN 0.238 nan 8.360 nan 0.000 0.452 166 A N 1.262 124.090 122.820 0.013 0.000 1.877 166 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 166 A C 2.095 179.638 177.584 -0.068 0.000 1.186 166 A CA 1.529 53.529 52.037 -0.060 0.000 0.620 166 A CB -0.408 18.474 19.000 -0.197 0.000 0.822 166 A HN 0.010 nan 8.150 nan 0.000 0.443 167 R N -0.030 120.423 120.500 -0.077 0.000 2.113 167 R HA -0.170 4.169 4.340 -0.000 0.000 0.244 167 R C 2.240 178.575 176.300 0.059 0.000 1.142 167 R CA 2.211 58.298 56.100 -0.022 0.000 0.953 167 R CB -0.406 29.910 30.300 0.027 0.000 0.860 167 R HN 0.629 nan 8.270 nan 0.000 0.438 168 K N -0.925 119.533 120.400 0.096 0.000 2.097 168 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 168 K C 1.867 178.504 176.600 0.062 0.000 1.050 168 K CA 1.565 57.906 56.287 0.091 0.000 0.938 168 K CB -0.067 32.496 32.500 0.105 0.000 0.718 168 K HN 0.060 nan 8.250 nan 0.000 0.442 169 M N 0.332 119.968 119.600 0.059 0.000 2.288 169 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 169 M C 1.585 177.921 176.300 0.060 0.000 1.072 169 M CA 1.150 56.492 55.300 0.070 0.000 1.132 169 M CB 0.106 32.748 32.600 0.070 0.000 1.386 169 M HN -0.052 nan 8.290 nan 0.000 0.432 170 V N 0.406 120.337 119.914 0.028 0.000 2.255 170 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 170 V C 2.361 178.443 176.094 -0.021 0.000 1.051 170 V CA 2.197 64.506 62.300 0.015 0.000 1.018 170 V CB -0.750 31.076 31.823 0.004 0.000 0.641 170 V HN 0.462 nan 8.190 nan 0.000 0.445 171 R N -0.090 120.392 120.500 -0.030 0.000 2.105 171 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 171 R C 2.450 178.674 176.300 -0.127 0.000 1.135 171 R CA 1.816 57.849 56.100 -0.111 0.000 0.967 171 R CB -0.368 29.911 30.300 -0.035 0.000 0.861 171 R HN 0.472 nan 8.270 nan 0.000 0.442 172 K N 0.392 120.768 120.400 -0.041 0.000 2.103 172 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 172 K C 1.566 178.181 176.600 0.025 0.000 1.052 172 K CA 1.294 57.564 56.287 -0.028 0.000 0.945 172 K CB 0.084 32.655 32.500 0.118 0.000 0.722 172 K HN 0.064 nan 8.250 nan 0.000 0.443 173 N N 1.002 119.781 118.700 0.132 0.000 2.120 173 N HA -0.158 4.581 4.740 -0.000 0.000 0.188 173 N C 1.727 177.282 175.510 0.075 0.000 1.024 173 N CA 0.938 54.138 53.050 0.250 0.000 0.852 173 N CB -0.226 38.384 38.487 0.205 0.000 1.003 173 N HN 0.197 nan 8.380 nan 0.000 0.424 174 R N 1.339 121.806 120.500 -0.056 0.000 2.081 174 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 174 R C 1.983 178.165 176.300 -0.196 0.000 1.131 174 R CA 1.280 57.300 56.100 -0.134 0.000 0.960 174 R CB -0.077 30.064 30.300 -0.264 0.000 0.856 174 R HN 0.203 nan 8.270 nan 0.000 0.436 175 K N -0.368 119.848 120.400 -0.306 0.000 2.063 175 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 175 K C 0.922 177.196 176.600 -0.544 0.000 1.048 175 K CA 1.631 57.627 56.287 -0.484 0.000 0.928 175 K CB -0.096 31.974 32.500 -0.717 0.000 0.713 175 K HN 0.316 nan 8.250 nan 0.000 0.442 176 Y N -0.719 119.405 120.300 -0.293 0.000 2.493 176 Y HA 0.216 4.766 4.550 -0.000 0.000 0.275 176 Y C 0.943 176.687 175.900 -0.261 0.000 1.183 176 Y CA -0.084 57.745 58.100 -0.451 0.000 1.258 176 Y CB 1.257 39.037 38.460 -1.133 0.000 1.108 176 Y HN 0.376 nan 8.280 nan 0.000 0.521 177 G N 0.091 108.872 108.800 -0.031 0.000 2.138 177 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.193 177 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.193 177 G C 0.146 175.076 174.900 0.051 0.000 0.998 177 G CA -0.318 44.789 45.100 0.012 0.000 0.668 177 G HN 0.519 nan 8.290 nan 0.000 0.516 178 A N -0.146 122.722 122.820 0.080 0.000 2.386 178 A HA 0.593 4.913 4.320 -0.000 0.000 0.248 178 A C 1.101 178.703 177.584 0.030 0.000 1.082 178 A CA 0.725 52.810 52.037 0.079 0.000 0.789 178 A CB 0.391 19.458 19.000 0.112 0.000 1.025 178 A HN 0.218 nan 8.150 nan 0.000 0.490 179 D N -0.221 120.187 120.400 0.012 0.000 2.324 179 D HA 0.173 4.812 4.640 -0.000 0.000 0.212 179 D C 0.553 176.860 176.300 0.012 0.000 0.984 179 D CA 1.123 55.123 54.000 -0.000 0.000 0.885 179 D CB 0.138 40.918 40.800 -0.033 0.000 0.996 179 D HN 0.600 nan 8.370 nan 0.000 0.505 180 L N -2.377 118.851 121.223 0.009 0.000 2.397 180 L HA 0.548 4.888 4.340 -0.000 0.000 0.251 180 L C -1.115 175.777 176.870 0.036 0.000 1.064 180 L CA -1.013 53.843 54.840 0.028 0.000 0.859 180 L CB 1.873 43.937 42.059 0.007 0.000 1.468 180 L HN -0.364 nan 8.230 nan 0.000 0.411 184 c N 3.055 121.954 118.600 0.497 0.000 2.373 184 c HA 0.671 5.241 4.570 -0.000 0.000 0.354 184 c C 1.421 175.838 174.090 0.544 0.000 1.249 184 c CA 0.463 57.045 56.329 0.421 0.000 1.784 184 c CB -0.201 42.502 42.510 0.321 0.000 2.408 184 c HN 0.968 nan 8.230 nan 0.000 0.542 185 A N 3.055 126.082 122.820 0.346 0.000 2.169 185 A HA 0.294 4.614 4.320 -0.000 0.000 0.210 185 A C 1.073 178.798 177.584 0.235 0.000 1.168 185 A CA 0.900 53.163 52.037 0.377 0.000 0.813 185 A CB 0.004 19.131 19.000 0.212 0.000 0.861 185 A HN 0.828 nan 8.150 nan 0.000 0.481 186 T N -4.582 110.083 114.554 0.184 0.000 2.804 186 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 186 T C 0.457 175.275 174.700 0.196 0.000 1.099 186 T CA -0.130 62.051 62.100 0.134 0.000 1.011 186 T CB 0.975 69.875 68.868 0.054 0.000 1.291 186 T HN 0.583 nan 8.240 nan 0.000 0.523 187 G N -1.268 107.620 108.800 0.147 0.000 2.634 187 G HA2 0.562 4.522 3.960 -0.000 0.000 0.255 187 G HA3 0.562 4.522 3.960 -0.000 0.000 0.255 187 G C 0.157 175.146 174.900 0.148 0.000 1.205 187 G CA -0.248 44.940 45.100 0.147 0.000 0.884 187 G HN 1.067 nan 8.290 nan 0.000 0.549 188 G N -2.085 106.713 108.800 -0.004 0.000 2.818 188 G HA2 0.452 4.411 3.960 -0.000 0.000 0.286 188 G HA3 0.452 4.411 3.960 -0.000 0.000 0.286 188 G C 0.539 175.390 174.900 -0.082 0.000 1.364 188 G CA -0.052 44.924 45.100 -0.207 0.000 0.938 188 G HN 0.543 nan 8.290 nan 0.000 0.490 189 V N 0.708 120.549 119.914 -0.121 0.000 2.302 189 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 189 V C 2.604 178.696 176.094 -0.004 0.000 1.036 189 V CA 1.247 63.481 62.300 -0.109 0.000 1.020 189 V CB -0.324 31.388 31.823 -0.184 0.000 0.657 189 V HN 0.535 nan 8.190 nan 0.000 0.453 190 M N 0.611 120.259 119.600 0.079 0.000 2.562 190 M HA 0.104 4.584 4.480 -0.000 0.000 0.257 190 M C 1.114 177.433 176.300 0.031 0.000 1.099 190 M CA 0.432 55.763 55.300 0.051 0.000 1.099 190 M CB -0.951 31.672 32.600 0.039 0.000 1.427 190 M HN 0.536 nan 8.290 nan 0.000 0.489 191 S N 0.569 116.330 115.700 0.101 0.000 2.646 191 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 191 S C 0.129 174.727 174.600 -0.004 0.000 1.222 191 S CA -0.882 57.325 58.200 0.012 0.000 1.014 191 S CB 2.126 65.347 63.200 0.036 0.000 0.991 191 S HN 0.340 nan 8.310 nan 0.000 0.533 192 R N 0.879 121.345 120.500 -0.056 0.000 2.349 192 R HA 0.195 4.535 4.340 -0.000 0.000 0.299 192 R C -0.265 176.012 176.300 -0.038 0.000 1.027 192 R CA -0.142 55.923 56.100 -0.057 0.000 0.958 192 R CB 0.085 30.327 30.300 -0.095 0.000 1.047 192 R HN 0.890 nan 8.270 nan 0.000 0.468 193 N N 1.824 120.510 118.700 -0.025 0.000 2.727 193 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 193 N C -1.792 173.718 175.510 0.001 0.000 1.040 193 N CA 1.485 54.526 53.050 -0.015 0.000 0.712 193 N CB -0.749 37.724 38.487 -0.022 0.000 0.912 193 N HN 0.786 nan 8.380 nan 0.000 0.545 194 T N -2.096 112.468 114.554 0.017 0.000 2.886 194 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 194 T C -0.692 174.026 174.700 0.030 0.000 1.012 194 T CA -0.991 61.132 62.100 0.039 0.000 0.982 194 T CB 2.391 71.313 68.868 0.091 0.000 1.018 194 T HN 0.069 nan 8.240 nan 0.000 0.451 195 D N 2.181 122.598 120.400 0.030 0.000 2.313 195 D HA 0.263 4.902 4.640 -0.000 0.000 0.239 195 D C 1.158 177.485 176.300 0.045 0.000 1.142 195 D CA -0.625 53.390 54.000 0.024 0.000 0.847 195 D CB 1.345 42.154 40.800 0.015 0.000 1.082 195 D HN 0.289 nan 8.370 nan 0.000 0.480 196 V N 4.273 124.213 119.914 0.043 0.000 2.469 196 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 196 V C 1.648 177.821 176.094 0.132 0.000 1.064 196 V CA 1.755 64.103 62.300 0.080 0.000 1.066 196 V CB -0.515 31.330 31.823 0.037 0.000 0.667 196 V HN 0.588 nan 8.190 nan 0.000 0.461 197 N N -0.561 118.188 118.700 0.081 0.000 2.424 197 N HA 0.207 4.946 4.740 -0.000 0.000 0.178 197 N C 0.560 176.099 175.510 0.047 0.000 1.060 197 N CA 0.499 53.583 53.050 0.058 0.000 0.901 197 N CB 0.025 38.485 38.487 -0.044 0.000 0.979 197 N HN 0.464 nan 8.380 nan 0.000 0.451 198 A N 1.022 123.868 122.820 0.044 0.000 2.401 198 A HA 0.160 4.480 4.320 -0.000 0.000 0.259 198 A C 0.234 177.855 177.584 0.062 0.000 1.103 198 A CA -0.297 51.764 52.037 0.041 0.000 0.789 198 A CB 0.334 19.351 19.000 0.029 0.000 1.035 198 A HN 0.139 nan 8.150 nan 0.000 0.491 199 K N 2.067 122.505 120.400 0.064 0.000 2.298 199 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 199 K C -0.422 176.228 176.600 0.083 0.000 1.032 199 K CA 0.126 56.467 56.287 0.089 0.000 0.958 199 K CB 0.312 32.867 32.500 0.091 0.000 0.978 199 K HN 0.814 nan 8.250 nan 0.000 0.472 200 Q N 2.746 122.614 119.800 0.112 0.000 2.342 200 Q HA 0.415 4.754 4.340 -0.000 0.000 0.267 200 Q C -1.328 174.760 176.000 0.146 0.000 1.038 200 Q CA -0.859 54.969 55.803 0.042 0.000 0.832 200 Q CB 1.298 30.026 28.738 -0.016 0.000 1.323 200 Q HN 0.542 nan 8.270 nan 0.000 0.448 201 F N -0.855 119.137 119.950 0.071 0.000 2.164 201 F HA -0.234 4.293 4.527 -0.000 0.000 0.455 201 F C 0.405 176.215 175.800 0.016 0.000 1.290 201 F CA 0.341 58.358 58.000 0.027 0.000 1.431 201 F CB -1.045 37.959 39.000 0.007 0.000 3.308 201 F HN 0.643 nan 8.300 nan 0.000 0.575 202 T N 0.794 115.484 114.554 0.226 0.000 2.828 202 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 202 T C 0.919 175.660 174.700 0.068 0.000 1.019 202 T CA -0.341 61.826 62.100 0.110 0.000 1.031 202 T CB 1.155 70.061 68.868 0.064 0.000 1.001 202 T HN 0.756 nan 8.240 nan 0.000 0.531 203 L N 0.524 121.767 121.223 0.035 0.000 2.042 203 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 203 L C 2.718 179.550 176.870 -0.064 0.000 1.076 203 L CA 1.998 56.837 54.840 -0.001 0.000 0.749 203 L CB -1.017 41.047 42.059 0.008 0.000 0.893 203 L HN 0.978 nan 8.230 nan 0.000 0.432 204 E N -0.584 119.580 120.200 -0.060 0.000 2.085 204 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 204 E C 1.998 178.489 176.600 -0.183 0.000 0.994 204 E CA 1.669 58.006 56.400 -0.105 0.000 0.801 204 E CB -0.053 29.603 29.700 -0.073 0.000 0.743 204 E HN 0.657 nan 8.360 nan 0.000 0.453 205 E N -0.090 120.009 120.200 -0.168 0.000 2.051 205 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 205 E C 2.218 178.493 176.600 -0.541 0.000 0.991 205 E CA 1.384 57.610 56.400 -0.289 0.000 0.799 205 E CB -0.061 29.573 29.700 -0.109 0.000 0.748 205 E HN 0.339 nan 8.360 nan 0.000 0.449 206 M N 0.522 119.813 119.600 -0.515 0.000 2.117 206 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 206 M C 2.155 178.192 176.300 -0.438 0.000 1.065 206 M CA 1.509 56.422 55.300 -0.645 0.000 1.114 206 M CB -0.256 32.181 32.600 -0.273 0.000 1.361 206 M HN -0.019 nan 8.290 nan 0.000 0.408 207 K N 0.226 120.462 120.400 -0.274 0.000 2.097 207 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 207 K C 2.091 178.533 176.600 -0.263 0.000 1.049 207 K CA 1.451 57.612 56.287 -0.210 0.000 0.933 207 K CB -0.260 32.153 32.500 -0.145 0.000 0.717 207 K HN 0.297 nan 8.250 nan 0.000 0.442 208 A N 1.560 124.182 122.820 -0.330 0.000 1.902 208 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 208 A C 2.123 179.499 177.584 -0.346 0.000 1.181 208 A CA 1.221 53.038 52.037 -0.366 0.000 0.623 208 A CB -0.570 18.158 19.000 -0.454 0.000 0.818 208 A HN 0.161 nan 8.150 nan 0.000 0.443 209 I N -0.456 119.855 120.570 -0.432 0.000 2.127 209 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 209 I C 2.370 178.310 176.117 -0.294 0.000 1.075 209 I CA 1.391 62.448 61.300 -0.406 0.000 1.334 209 I CB -0.433 37.157 38.000 -0.683 0.000 1.040 209 I HN 0.160 nan 8.210 nan 0.000 0.405 210 V N 0.776 120.501 119.914 -0.316 0.000 2.307 210 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 210 V C 2.197 178.063 176.094 -0.380 0.000 1.045 210 V CA 2.409 64.493 62.300 -0.360 0.000 1.024 210 V CB -0.673 30.982 31.823 -0.279 0.000 0.651 210 V HN 0.480 nan 8.190 nan 0.000 0.449 211 D N -0.215 120.048 120.400 -0.229 0.000 2.104 211 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 211 D C 2.109 178.354 176.300 -0.091 0.000 0.994 211 D CA 1.581 55.504 54.000 -0.128 0.000 0.830 211 D CB -0.029 40.696 40.800 -0.125 0.000 0.959 211 D HN 0.420 nan 8.370 nan 0.000 0.452 212 E N -0.122 120.014 120.200 -0.106 0.000 2.047 212 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 212 E C 1.877 178.522 176.600 0.074 0.000 0.987 212 E CA 1.420 57.808 56.400 -0.020 0.000 0.799 212 E CB -0.577 29.118 29.700 -0.008 0.000 0.752 212 E HN 0.313 nan 8.360 nan 0.000 0.449 213 A N -0.163 122.666 122.820 0.015 0.000 1.877 213 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 213 A C 2.037 179.716 177.584 0.159 0.000 1.186 213 A CA 1.899 53.984 52.037 0.080 0.000 0.620 213 A CB -1.011 17.986 19.000 -0.005 0.000 0.822 213 A HN 0.509 nan 8.150 nan 0.000 0.443 214 H N -1.272 117.816 119.070 0.029 0.000 2.387 214 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 214 H C 2.255 177.570 175.328 -0.021 0.000 1.090 214 H CA 1.035 57.090 56.048 0.012 0.000 1.332 214 H CB -0.010 29.752 29.762 0.001 0.000 1.386 214 H HN 0.659 nan 8.280 nan 0.000 0.516 215 N N 0.524 119.255 118.700 0.052 0.000 2.137 215 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 215 N C 1.274 176.658 175.510 -0.210 0.000 1.017 215 N CA 1.303 54.281 53.050 -0.120 0.000 0.859 215 N CB -0.061 38.290 38.487 -0.227 0.000 1.002 215 N HN 0.415 nan 8.380 nan 0.000 0.428 216 H N -1.444 117.655 119.070 0.048 0.000 2.526 216 H HA 0.247 4.803 4.556 -0.000 0.000 0.274 216 H C 1.034 176.386 175.328 0.040 0.000 0.999 216 H CA 0.645 56.713 56.048 0.033 0.000 1.157 216 H CB 0.094 29.869 29.762 0.022 0.000 1.407 216 H HN 0.403 nan 8.280 nan 0.000 0.568 217 G N 1.614 110.491 108.800 0.129 0.000 2.176 217 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.252 217 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.252 217 G C 0.192 175.161 174.900 0.115 0.000 1.024 217 G CA 0.276 45.432 45.100 0.095 0.000 0.755 217 G HN 0.258 nan 8.290 nan 0.000 0.507 218 M N -0.631 119.067 119.600 0.163 0.000 2.367 218 M HA 0.537 5.017 4.480 -0.000 0.000 0.339 218 M C 0.538 176.964 176.300 0.210 0.000 1.177 218 M CA -0.456 54.931 55.300 0.145 0.000 1.068 218 M CB 1.544 34.218 32.600 0.123 0.000 1.602 218 M HN 0.046 nan 8.290 nan 0.000 0.457 219 K N 0.978 121.475 120.400 0.162 0.000 2.087 219 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 219 K C -1.193 175.501 176.600 0.155 0.000 0.988 219 K CA -0.572 55.835 56.287 0.199 0.000 0.915 219 K CB 1.532 34.121 32.500 0.148 0.000 1.043 219 K HN 0.429 nan 8.250 nan 0.000 0.457 220 V N 1.855 121.870 119.914 0.169 0.000 2.409 220 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 220 V C -0.491 175.648 176.094 0.076 0.000 1.020 220 V CA -1.070 61.297 62.300 0.112 0.000 0.848 220 V CB 1.289 33.166 31.823 0.090 0.000 0.990 220 V HN 0.865 nan 8.190 nan 0.000 0.430 221 A N 3.847 126.683 122.820 0.025 0.000 2.301 221 A HA 0.918 5.238 4.320 -0.000 0.000 0.312 221 A C 0.153 177.610 177.584 -0.211 0.000 1.182 221 A CA -0.267 51.742 52.037 -0.047 0.000 0.826 221 A CB 1.173 20.153 19.000 -0.033 0.000 1.134 221 A HN 1.406 nan 8.150 nan 0.000 0.501 222 A N 1.852 124.490 122.820 -0.304 0.000 2.311 222 A HA 0.558 4.878 4.320 -0.000 0.000 0.306 222 A C -0.421 177.012 177.584 -0.252 0.000 1.189 222 A CA -0.560 51.116 52.037 -0.602 0.000 0.791 222 A CB 0.018 18.546 19.000 -0.786 0.000 1.172 222 A HN 1.175 nan 8.150 nan 0.000 0.481 223 H N 2.276 121.219 119.070 -0.212 0.000 3.026 223 H HA 0.497 5.053 4.556 -0.000 0.000 0.289 223 H C -0.068 175.191 175.328 -0.114 0.000 1.022 223 H CA 0.926 56.952 56.048 -0.036 0.000 1.477 223 H CB 0.481 30.297 29.762 0.091 0.000 1.510 223 H HN 0.819 nan 8.280 nan 0.000 0.535 224 A N 5.982 128.453 122.820 -0.581 0.000 2.547 224 A HA 0.228 4.548 4.320 -0.000 0.000 0.279 224 A C -0.435 176.849 177.584 -0.500 0.000 1.088 224 A CA -0.746 51.016 52.037 -0.459 0.000 0.796 224 A CB 0.509 19.400 19.000 -0.182 0.000 1.308 224 A HN 0.949 nan 8.150 nan 0.000 0.415 225 H N 2.464 121.312 119.070 -0.371 0.000 2.320 225 H HA 0.084 4.640 4.556 -0.000 0.000 0.309 225 H C 1.753 177.069 175.328 -0.019 0.000 1.057 225 H CA 1.430 57.310 56.048 -0.281 0.000 1.374 225 H CB -0.035 29.545 29.762 -0.302 0.000 1.421 225 H HN 0.738 nan 8.280 nan 0.000 0.532 226 G N 1.140 110.095 108.800 0.259 0.000 2.491 226 G HA2 0.122 4.082 3.960 -0.000 0.000 0.238 226 G HA3 0.122 4.082 3.960 -0.000 0.000 0.238 226 G C 1.161 176.182 174.900 0.202 0.000 1.277 226 G CA -0.179 45.113 45.100 0.320 0.000 0.851 226 G HN 0.251 nan 8.290 nan 0.000 0.573 227 L N 3.319 124.660 121.223 0.197 0.000 2.017 227 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 227 L C 2.471 179.389 176.870 0.079 0.000 1.073 227 L CA 1.690 56.607 54.840 0.128 0.000 0.745 227 L CB -0.504 41.614 42.059 0.098 0.000 0.894 227 L HN 0.648 nan 8.230 nan 0.000 0.432 228 I N -0.732 119.877 120.570 0.066 0.000 2.361 228 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 228 I C 2.128 178.285 176.117 0.067 0.000 1.133 228 I CA 1.450 62.782 61.300 0.055 0.000 1.413 228 I CB -0.454 37.571 38.000 0.042 0.000 1.073 228 I HN 0.387 nan 8.210 nan 0.000 0.424 229 G N 0.579 109.425 108.800 0.076 0.000 2.408 229 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 229 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 229 G C 1.588 176.530 174.900 0.069 0.000 1.156 229 G CA 0.625 45.779 45.100 0.089 0.000 0.793 229 G HN 0.424 nan 8.290 nan 0.000 0.535 230 I N 0.584 121.181 120.570 0.045 0.000 2.179 230 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 230 I C 2.786 178.927 176.117 0.040 0.000 1.088 230 I CA 1.194 62.509 61.300 0.025 0.000 1.357 230 I CB -0.140 37.873 38.000 0.021 0.000 1.051 230 I HN 0.085 nan 8.210 nan 0.000 0.409 231 K N 0.952 121.381 120.400 0.048 0.000 2.009 231 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 231 K C 2.300 178.933 176.600 0.055 0.000 1.049 231 K CA 1.773 58.087 56.287 0.047 0.000 0.929 231 K CB -0.398 32.128 32.500 0.044 0.000 0.714 231 K HN 0.344 nan 8.250 nan 0.000 0.440 232 A N 1.541 124.402 122.820 0.069 0.000 1.902 232 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 232 A C 2.401 180.048 177.584 0.105 0.000 1.181 232 A CA 1.891 53.978 52.037 0.084 0.000 0.623 232 A CB -0.664 18.398 19.000 0.104 0.000 0.818 232 A HN 0.361 nan 8.150 nan 0.000 0.443 233 A N -0.138 122.755 122.820 0.121 0.000 1.902 233 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 233 A C 2.116 179.760 177.584 0.099 0.000 1.181 233 A CA 1.533 53.658 52.037 0.146 0.000 0.623 233 A CB -0.586 18.453 19.000 0.064 0.000 0.818 233 A HN 0.499 nan 8.150 nan 0.000 0.443 234 I N -0.763 119.846 120.570 0.065 0.000 2.202 234 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 234 I C 2.517 178.667 176.117 0.055 0.000 1.091 234 I CA 1.706 63.039 61.300 0.054 0.000 1.368 234 I CB -0.214 37.810 38.000 0.040 0.000 1.058 234 I HN 0.296 nan 8.210 nan 0.000 0.410 235 K N 1.052 121.483 120.400 0.051 0.000 2.147 235 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 235 K C 2.069 178.691 176.600 0.037 0.000 1.049 235 K CA 1.332 57.644 56.287 0.040 0.000 0.936 235 K CB -0.050 32.472 32.500 0.036 0.000 0.722 235 K HN 0.328 nan 8.250 nan 0.000 0.446 236 A N -0.016 122.832 122.820 0.047 0.000 2.067 236 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 236 A C 1.244 178.848 177.584 0.032 0.000 1.156 236 A CA 1.117 53.169 52.037 0.025 0.000 0.683 236 A CB -0.239 18.782 19.000 0.034 0.000 0.808 236 A HN 0.489 nan 8.150 nan 0.000 0.455 237 G N -0.733 108.108 108.800 0.067 0.000 2.167 237 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.194 237 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.194 237 G C 0.258 175.247 174.900 0.149 0.000 1.027 237 G CA 0.234 45.396 45.100 0.103 0.000 0.717 237 G HN 1.637 nan 8.290 nan 0.000 0.501 238 V N -2.484 117.503 119.914 0.121 0.000 3.237 238 V HA 0.560 4.680 4.120 -0.000 0.000 0.305 238 V C 1.181 177.361 176.094 0.144 0.000 1.096 238 V CA 1.076 63.453 62.300 0.128 0.000 1.130 238 V CB 0.891 32.764 31.823 0.082 0.000 1.048 238 V HN 0.151 nan 8.190 nan 0.000 0.484 239 D N 0.865 121.360 120.400 0.158 0.000 2.271 239 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 239 D C 0.692 177.043 176.300 0.085 0.000 0.967 239 D CA 1.268 55.348 54.000 0.133 0.000 0.867 239 D CB 0.167 41.063 40.800 0.160 0.000 0.960 239 D HN 0.942 nan 8.370 nan 0.000 0.509 240 S N -0.658 115.079 115.700 0.062 0.000 2.541 240 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 240 S C -1.049 173.542 174.600 -0.014 0.000 1.133 240 S CA -1.008 57.212 58.200 0.033 0.000 0.876 240 S CB 2.032 65.264 63.200 0.052 0.000 1.105 240 S HN -0.152 nan 8.310 nan 0.000 0.470 241 V N 2.869 122.766 119.914 -0.028 0.000 2.357 241 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 241 V C -0.309 175.730 176.094 -0.093 0.000 1.018 241 V CA -0.596 61.660 62.300 -0.073 0.000 0.841 241 V CB 1.167 32.953 31.823 -0.062 0.000 0.991 241 V HN 0.883 nan 8.190 nan 0.000 0.437 242 E N 4.422 124.550 120.200 -0.119 0.000 2.354 242 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 242 E C 0.810 177.210 176.600 -0.333 0.000 1.036 242 E CA -0.043 56.217 56.400 -0.234 0.000 0.876 242 E CB 0.448 30.078 29.700 -0.116 0.000 1.009 242 E HN 0.825 nan 8.360 nan 0.000 0.416 243 H N 1.454 120.375 119.070 -0.248 0.000 4.884 243 H HA -0.346 4.210 4.556 -0.000 0.000 0.061 243 H C 0.804 175.995 175.328 -0.229 0.000 0.590 243 H CA 1.767 57.634 56.048 -0.301 0.000 0.961 243 H CB -1.370 28.064 29.762 -0.547 0.000 0.443 243 H HN 0.753 nan 8.280 nan 0.000 0.794 244 A N 0.485 123.231 122.820 -0.123 0.000 2.745 244 A HA -0.245 4.075 4.320 -0.000 0.000 0.296 244 A C 1.706 179.225 177.584 -0.108 0.000 1.500 244 A CA 1.688 53.667 52.037 -0.096 0.000 0.766 244 A CB -1.940 17.028 19.000 -0.053 0.000 1.030 244 A HN 0.669 nan 8.150 nan 0.000 0.489 245 S N -1.531 114.049 115.700 -0.200 0.000 2.423 245 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 245 S C 0.599 174.882 174.600 -0.529 0.000 1.014 245 S CA 1.619 59.568 58.200 -0.417 0.000 0.965 245 S CB -0.199 62.634 63.200 -0.612 0.000 0.785 245 S HN 0.771 nan 8.310 nan 0.000 0.495 246 F N 0.742 120.702 119.950 0.015 0.000 2.879 246 F HA 0.487 5.014 4.527 -0.000 0.000 0.354 246 F C 0.015 175.819 175.800 0.007 0.000 1.291 246 F CA -1.340 56.663 58.000 0.005 0.000 1.238 246 F CB -0.207 38.794 39.000 0.000 0.000 1.005 246 F HN 0.027 nan 8.300 nan 0.000 0.508 247 I N 2.730 123.367 120.570 0.112 0.000 2.471 247 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 247 I C 0.124 176.287 176.117 0.078 0.000 1.079 247 I CA -0.223 61.124 61.300 0.078 0.000 1.398 247 I CB 0.160 38.182 38.000 0.037 0.000 1.403 247 I HN 0.241 nan 8.210 nan 0.000 0.530 248 D N 4.888 125.328 120.400 0.068 0.000 2.478 248 D HA 0.130 4.770 4.640 -0.000 0.000 0.263 248 D C 0.486 176.809 176.300 0.038 0.000 1.153 248 D CA -0.434 53.599 54.000 0.055 0.000 1.038 248 D CB 0.651 41.481 40.800 0.049 0.000 1.120 248 D HN 0.412 nan 8.370 nan 0.000 0.564 249 D N -0.135 120.285 120.400 0.032 0.000 2.116 249 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 249 D C 1.698 178.009 176.300 0.019 0.000 0.998 249 D CA 1.567 55.581 54.000 0.023 0.000 0.836 249 D CB -0.068 40.745 40.800 0.021 0.000 0.951 249 D HN 0.593 nan 8.370 nan 0.000 0.449 250 E N -0.431 119.781 120.200 0.020 0.000 2.077 250 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 250 E C 2.030 178.641 176.600 0.019 0.000 0.989 250 E CA 1.649 58.060 56.400 0.018 0.000 0.800 250 E CB -0.164 29.547 29.700 0.018 0.000 0.746 250 E HN 0.434 nan 8.360 nan 0.000 0.452 251 T N -1.457 113.111 114.554 0.024 0.000 3.057 251 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 251 T C 1.901 176.614 174.700 0.021 0.000 1.094 251 T CA -0.063 62.051 62.100 0.025 0.000 1.088 251 T CB -0.131 68.756 68.868 0.031 0.000 0.934 251 T HN 0.003 nan 8.240 nan 0.000 0.497 252 I N 2.055 122.636 120.570 0.019 0.000 2.226 252 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 252 I C 2.126 178.248 176.117 0.007 0.000 1.100 252 I CA 1.370 62.677 61.300 0.011 0.000 1.374 252 I CB -0.259 37.746 38.000 0.008 0.000 1.057 252 I HN 0.144 nan 8.210 nan 0.000 0.413 253 D N 0.419 120.824 120.400 0.008 0.000 2.144 253 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 253 D C 2.267 178.573 176.300 0.010 0.000 0.984 253 D CA 1.287 55.290 54.000 0.006 0.000 0.834 253 D CB -0.184 40.620 40.800 0.006 0.000 0.955 253 D HN 0.311 nan 8.370 nan 0.000 0.465 254 M N 0.460 120.068 119.600 0.014 0.000 2.117 254 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 254 M C 2.259 178.571 176.300 0.019 0.000 1.065 254 M CA 1.489 56.800 55.300 0.017 0.000 1.114 254 M CB -0.124 32.489 32.600 0.021 0.000 1.361 254 M HN 0.001 nan 8.290 nan 0.000 0.408 255 A N 0.408 123.239 122.820 0.018 0.000 1.902 255 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 255 A C 2.013 179.606 177.584 0.016 0.000 1.181 255 A CA 1.438 53.486 52.037 0.018 0.000 0.623 255 A CB -0.867 18.142 19.000 0.016 0.000 0.818 255 A HN 0.453 nan 8.150 nan 0.000 0.443 256 I N -0.488 120.088 120.570 0.010 0.000 2.179 256 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 256 I C 2.528 178.650 176.117 0.009 0.000 1.088 256 I CA 1.853 63.156 61.300 0.006 0.000 1.357 256 I CB -0.200 37.799 38.000 -0.002 0.000 1.051 256 I HN 0.324 nan 8.210 nan 0.000 0.409 257 K N 0.682 121.088 120.400 0.010 0.000 2.147 257 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 257 K C 1.369 177.978 176.600 0.014 0.000 1.049 257 K CA 1.305 57.599 56.287 0.011 0.000 0.936 257 K CB 0.042 32.548 32.500 0.011 0.000 0.722 257 K HN 0.334 nan 8.250 nan 0.000 0.446 258 N N 0.920 119.632 118.700 0.019 0.000 2.236 258 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 258 N C -0.432 175.094 175.510 0.027 0.000 1.114 258 N CA 0.114 53.179 53.050 0.025 0.000 0.859 258 N CB 0.454 38.960 38.487 0.032 0.000 0.982 258 N HN 0.163 nan 8.380 nan 0.000 0.493 259 N N 0.799 119.512 118.700 0.022 0.000 2.714 259 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 259 N C -0.934 174.595 175.510 0.032 0.000 1.117 259 N CA 0.817 53.881 53.050 0.023 0.000 0.719 259 N CB -1.578 36.920 38.487 0.019 0.000 1.081 259 N HN 0.157 nan 8.380 nan 0.000 0.557 260 T N 0.421 114.995 114.554 0.034 0.000 2.752 260 T HA 0.299 4.648 4.350 -0.000 0.000 0.295 260 T C 0.947 175.666 174.700 0.032 0.000 0.923 260 T CA -0.393 61.730 62.100 0.038 0.000 1.112 260 T CB 1.557 70.447 68.868 0.036 0.000 0.884 260 T HN -0.067 nan 8.240 nan 0.000 0.525 261 V N 4.760 124.697 119.914 0.038 0.000 2.715 261 V HA 0.131 4.250 4.120 -0.000 0.000 0.299 261 V C 0.155 176.266 176.094 0.028 0.000 1.054 261 V CA -0.563 61.759 62.300 0.037 0.000 1.077 261 V CB 0.759 32.611 31.823 0.048 0.000 0.972 261 V HN 0.581 nan 8.190 nan 0.000 0.484 262 L N 4.361 125.601 121.223 0.028 0.000 2.277 262 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 262 L C 0.428 177.313 176.870 0.025 0.000 1.028 262 L CA 0.554 55.404 54.840 0.017 0.000 0.835 262 L CB 1.146 43.218 42.059 0.021 0.000 1.215 262 L HN 0.648 nan 8.230 nan 0.000 0.425 263 S N 5.695 121.389 115.700 -0.009 0.000 2.473 263 S HA 0.562 5.031 4.470 -0.000 0.000 0.312 263 S C -0.155 174.371 174.600 -0.124 0.000 1.087 263 S CA -0.537 57.647 58.200 -0.027 0.000 1.077 263 S CB -0.282 62.919 63.200 0.001 0.000 1.065 263 S HN 0.482 nan 8.310 nan 0.000 0.510 264 M N 4.257 123.811 119.600 -0.077 0.000 2.227 264 M HA 0.327 4.807 4.480 -0.000 0.000 0.335 264 M C -0.820 175.340 176.300 -0.234 0.000 1.053 264 M CA -0.828 54.401 55.300 -0.117 0.000 0.973 264 M CB 1.556 34.196 32.600 0.067 0.000 1.623 264 M HN 0.481 nan 8.290 nan 0.000 0.434 265 D N 4.664 124.893 120.400 -0.284 0.000 2.518 265 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 265 D C 0.878 177.001 176.300 -0.295 0.000 1.138 265 D CA -0.425 53.392 54.000 -0.305 0.000 0.964 265 D CB -0.055 40.573 40.800 -0.286 0.000 1.011 265 D HN 0.746 nan 8.370 nan 0.000 0.517 266 I N -2.429 117.909 120.570 -0.387 0.000 2.876 266 I HA 0.044 4.214 4.170 -0.000 0.000 0.264 266 I C 1.720 177.608 176.117 -0.380 0.000 1.204 266 I CA -0.015 61.034 61.300 -0.419 0.000 1.485 266 I CB -0.363 37.265 38.000 -0.620 0.000 1.103 266 I HN 0.084 nan 8.210 nan 0.000 0.446 267 F N 2.089 121.663 119.950 -0.628 0.000 2.098 267 F HA -0.046 4.481 4.527 -0.000 0.000 0.294 267 F C 2.304 177.725 175.800 -0.632 0.000 1.107 267 F CA 1.543 58.967 58.000 -0.961 0.000 1.234 267 F CB -0.695 37.686 39.000 -1.031 0.000 1.002 267 F HN -0.111 nan 8.300 nan 0.000 0.472 268 V N -0.158 119.245 119.914 -0.852 0.000 2.688 268 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 268 V C 2.575 178.396 176.094 -0.456 0.000 1.084 268 V CA 2.262 64.104 62.300 -0.762 0.000 1.103 268 V CB -0.872 30.820 31.823 -0.217 0.000 0.688 268 V HN 0.626 nan 8.190 nan 0.000 0.480 269 S N -0.407 115.076 115.700 -0.361 0.000 2.399 269 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 269 S C 1.611 176.095 174.600 -0.195 0.000 1.022 269 S CA 1.937 60.002 58.200 -0.225 0.000 0.983 269 S CB -0.442 62.643 63.200 -0.192 0.000 0.803 269 S HN 0.777 nan 8.310 nan 0.000 0.480 270 D N -0.588 119.662 120.400 -0.250 0.000 2.183 270 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 270 D C 1.440 177.644 176.300 -0.161 0.000 0.969 270 D CA 0.828 54.744 54.000 -0.139 0.000 0.842 270 D CB -0.332 40.463 40.800 -0.007 0.000 0.957 270 D HN 0.616 nan 8.370 nan 0.000 0.484 271 Y N 0.981 121.033 120.300 -0.413 0.000 2.163 271 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 271 Y C 2.007 177.805 175.900 -0.170 0.000 1.136 271 Y CA 1.312 59.237 58.100 -0.292 0.000 1.147 271 Y CB -0.189 38.044 38.460 -0.378 0.000 0.987 271 Y HN -0.105 nan 8.280 nan 0.000 0.509 272 I N -0.136 120.386 120.570 -0.081 0.000 2.179 272 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 272 I C 2.192 178.213 176.117 -0.160 0.000 1.088 272 I CA 1.480 62.720 61.300 -0.099 0.000 1.357 272 I CB -0.457 37.519 38.000 -0.041 0.000 1.051 272 I HN 0.236 nan 8.210 nan 0.000 0.409 273 L N 0.072 121.215 121.223 -0.135 0.000 2.217 273 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 273 L C 2.328 179.125 176.870 -0.122 0.000 1.107 273 L CA 1.130 55.905 54.840 -0.110 0.000 0.783 273 L CB -0.847 41.165 42.059 -0.078 0.000 0.919 273 L HN 0.313 nan 8.230 nan 0.000 0.442 274 G N -0.714 107.992 108.800 -0.156 0.000 2.682 274 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.221 274 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.221 274 G C 1.265 176.032 174.900 -0.222 0.000 1.386 274 G CA -0.115 44.896 45.100 -0.148 0.000 0.909 274 G HN 0.130 nan 8.290 nan 0.000 0.558 275 E N 0.891 120.876 120.200 -0.358 0.000 2.150 275 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 275 E C 2.573 178.851 176.600 -0.538 0.000 0.985 275 E CA 1.015 57.144 56.400 -0.452 0.000 0.814 275 E CB -0.385 28.961 29.700 -0.591 0.000 0.752 275 E HN 0.376 nan 8.360 nan 0.000 0.466 276 G N 1.136 109.527 108.800 -0.683 0.000 2.511 276 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 276 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 276 G C 1.709 176.487 174.900 -0.204 0.000 1.133 276 G CA 0.615 45.459 45.100 -0.426 0.000 0.792 276 G HN 0.328 nan 8.290 nan 0.000 0.539 277 A N 0.501 123.210 122.820 -0.185 0.000 1.972 277 A HA 0.031 4.350 4.320 -0.000 0.000 0.219 277 A C 2.125 179.654 177.584 -0.091 0.000 1.169 277 A CA 1.929 53.896 52.037 -0.116 0.000 0.635 277 A CB -0.213 18.726 19.000 -0.102 0.000 0.810 277 A HN 0.365 nan 8.150 nan 0.000 0.446 278 K N -1.212 119.129 120.400 -0.099 0.000 2.354 278 K HA 0.348 4.668 4.320 -0.000 0.000 0.194 278 K C 1.742 178.304 176.600 -0.062 0.000 1.038 278 K CA 0.607 56.853 56.287 -0.069 0.000 1.052 278 K CB 0.023 32.487 32.500 -0.060 0.000 0.861 278 K HN 0.345 nan 8.250 nan 0.000 0.535 279 A N 0.284 123.055 122.820 -0.081 0.000 2.066 279 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 279 A C 1.334 178.897 177.584 -0.035 0.000 1.157 279 A CA 1.314 53.320 52.037 -0.051 0.000 0.670 279 A CB -0.199 18.771 19.000 -0.051 0.000 0.804 279 A HN 0.443 nan 8.150 nan 0.000 0.453 280 G N -1.636 107.137 108.800 -0.044 0.000 2.234 280 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.153 280 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.153 280 G C -0.000 174.875 174.900 -0.041 0.000 1.013 280 G CA -0.193 44.884 45.100 -0.038 0.000 0.712 280 G HN 0.291 nan 8.290 nan 0.000 0.491 281 I N 3.282 123.824 120.570 -0.046 0.000 2.533 281 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 281 I C 1.516 177.604 176.117 -0.048 0.000 1.109 281 I CA -0.691 60.582 61.300 -0.045 0.000 1.412 281 I CB 0.562 38.535 38.000 -0.044 0.000 1.396 281 I HN 0.254 nan 8.210 nan 0.000 0.543 282 R N 4.398 124.870 120.500 -0.046 0.000 2.738 282 R HA 0.077 4.417 4.340 -0.000 0.000 0.268 282 R C 0.589 176.863 176.300 -0.044 0.000 1.062 282 R CA -0.607 55.466 56.100 -0.045 0.000 1.158 282 R CB 0.626 30.898 30.300 -0.047 0.000 1.046 282 R HN 0.486 nan 8.270 nan 0.000 0.493 283 E N 1.047 121.222 120.200 -0.040 0.000 2.110 283 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 283 E C 1.602 178.179 176.600 -0.038 0.000 0.988 283 E CA 1.529 57.906 56.400 -0.038 0.000 0.804 283 E CB -0.091 29.589 29.700 -0.033 0.000 0.745 283 E HN 0.749 nan 8.360 nan 0.000 0.458 284 E N -0.629 119.548 120.200 -0.037 0.000 2.150 284 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 284 E C 1.762 178.338 176.600 -0.040 0.000 0.985 284 E CA 1.042 57.421 56.400 -0.036 0.000 0.814 284 E CB 0.078 29.758 29.700 -0.034 0.000 0.752 284 E HN 0.111 nan 8.360 nan 0.000 0.466 285 S N 0.511 116.185 115.700 -0.043 0.000 2.387 285 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 285 S C 1.933 176.498 174.600 -0.058 0.000 1.026 285 S CA 0.495 58.666 58.200 -0.047 0.000 0.972 285 S CB -0.046 63.128 63.200 -0.042 0.000 0.814 285 S HN 0.257 nan 8.310 nan 0.000 0.477 286 L N 1.608 122.798 121.223 -0.055 0.000 2.093 286 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 286 L C 2.067 178.904 176.870 -0.056 0.000 1.085 286 L CA 0.787 55.592 54.840 -0.059 0.000 0.755 286 L CB -0.638 41.387 42.059 -0.056 0.000 0.904 286 L HN 0.228 nan 8.230 nan 0.000 0.435 287 N N 0.374 119.045 118.700 -0.048 0.000 2.188 287 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 287 N C 1.724 177.206 175.510 -0.047 0.000 1.018 287 N CA 1.155 54.180 53.050 -0.042 0.000 0.858 287 N CB -0.091 38.375 38.487 -0.035 0.000 0.989 287 N HN 0.301 nan 8.380 nan 0.000 0.426 288 K N 0.322 120.687 120.400 -0.058 0.000 2.288 288 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 288 K C 1.539 178.071 176.600 -0.113 0.000 1.048 288 K CA 0.575 56.817 56.287 -0.076 0.000 0.956 288 K CB 0.132 32.582 32.500 -0.083 0.000 0.746 288 K HN 0.044 nan 8.250 nan 0.000 0.461 289 E N 1.409 121.544 120.200 -0.108 0.000 2.107 289 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 289 E C 1.672 178.213 176.600 -0.098 0.000 0.982 289 E CA 1.259 57.583 56.400 -0.127 0.000 0.809 289 E CB 0.127 29.762 29.700 -0.107 0.000 0.756 289 E HN 0.106 nan 8.360 nan 0.000 0.459 290 R N -0.570 119.891 120.500 -0.065 0.000 2.115 290 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 290 R C 2.044 178.336 176.300 -0.014 0.000 1.111 290 R CA 0.920 56.997 56.100 -0.039 0.000 0.976 290 R CB -0.211 30.072 30.300 -0.030 0.000 0.870 290 R HN 0.175 nan 8.270 nan 0.000 0.445 291 L N -0.453 120.767 121.223 -0.004 0.000 2.201 291 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 291 L C 1.969 178.937 176.870 0.162 0.000 1.105 291 L CA 1.290 56.170 54.840 0.067 0.000 0.775 291 L CB -0.017 42.080 42.059 0.062 0.000 0.913 291 L HN -0.033 nan 8.230 nan 0.000 0.440 292 V N -1.676 118.229 119.914 -0.014 0.000 2.581 292 V HA 0.124 4.244 4.120 -0.000 0.000 0.240 292 V C 2.353 178.321 176.094 -0.211 0.000 1.054 292 V CA 1.123 63.298 62.300 -0.208 0.000 1.076 292 V CB -0.611 30.945 31.823 -0.444 0.000 0.748 292 V HN 0.435 nan 8.190 nan 0.000 0.474 293 G N 0.419 109.124 108.800 -0.158 0.000 2.587 293 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.217 293 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.217 293 G C 1.579 176.388 174.900 -0.152 0.000 1.240 293 G CA 1.537 46.544 45.100 -0.156 0.000 0.794 293 G HN 0.465 nan 8.290 nan 0.000 0.580 294 K N 0.334 120.685 120.400 -0.082 0.000 2.057 294 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 294 K C 2.448 178.998 176.600 -0.084 0.000 1.049 294 K CA 1.660 57.914 56.287 -0.056 0.000 0.931 294 K CB -0.162 32.351 32.500 0.022 0.000 0.714 294 K HN 0.244 nan 8.250 nan 0.000 0.440 295 K N 0.766 121.146 120.400 -0.032 0.000 2.211 295 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 295 K C 2.183 178.735 176.600 -0.080 0.000 1.050 295 K CA 1.081 57.379 56.287 0.019 0.000 0.945 295 K CB 0.080 32.702 32.500 0.203 0.000 0.732 295 K HN 0.228 nan 8.250 nan 0.000 0.451 296 Q N 0.433 120.115 119.800 -0.197 0.000 2.046 296 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 296 Q C 1.703 177.565 176.000 -0.230 0.000 0.975 296 Q CA 1.336 57.001 55.803 -0.229 0.000 0.836 296 Q CB 0.093 28.674 28.738 -0.261 0.000 0.896 296 Q HN 0.302 nan 8.270 nan 0.000 0.428 297 R N 0.104 120.337 120.500 -0.445 0.000 2.115 297 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 297 R C 1.777 177.748 176.300 -0.549 0.000 1.100 297 R CA 1.184 56.808 56.100 -0.793 0.000 0.980 297 R CB -0.364 28.887 30.300 -1.748 0.000 0.875 297 R HN 0.390 nan 8.270 nan 0.000 0.445 298 E N 1.168 121.179 120.200 -0.314 0.000 2.077 298 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 298 E C 1.685 178.353 176.600 0.113 0.000 0.989 298 E CA 0.906 57.348 56.400 0.071 0.000 0.800 298 E CB -0.055 29.710 29.700 0.108 0.000 0.746 298 E HN 0.345 nan 8.360 nan 0.000 0.452 299 N N 0.308 119.040 118.700 0.054 0.000 2.270 299 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 299 N C 1.573 177.141 175.510 0.096 0.000 1.016 299 N CA 0.576 53.668 53.050 0.071 0.000 0.870 299 N CB -0.200 38.313 38.487 0.044 0.000 0.979 299 N HN 0.131 nan 8.380 nan 0.000 0.431 300 F N 1.586 121.507 119.950 -0.048 0.000 2.102 300 F HA -0.094 4.432 4.527 -0.000 0.000 0.298 300 F C 2.457 178.316 175.800 0.098 0.000 1.105 300 F CA 1.214 59.207 58.000 -0.012 0.000 1.239 300 F CB -0.254 38.690 39.000 -0.093 0.000 0.991 300 F HN -0.088 nan 8.300 nan 0.000 0.474 301 M N 0.340 120.072 119.600 0.220 0.000 2.086 301 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 301 M C 2.048 178.404 176.300 0.094 0.000 1.067 301 M CA 2.231 57.657 55.300 0.209 0.000 1.116 301 M CB -0.496 32.369 32.600 0.441 0.000 1.348 301 M HN 0.304 nan 8.290 nan 0.000 0.407 302 N N 0.424 119.178 118.700 0.091 0.000 2.188 302 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 302 N C 1.510 177.022 175.510 0.004 0.000 1.018 302 N CA 1.900 54.982 53.050 0.052 0.000 0.858 302 N CB -0.194 38.331 38.487 0.063 0.000 0.989 302 N HN 0.421 nan 8.380 nan 0.000 0.426 303 A N -0.810 121.999 122.820 -0.019 0.000 1.930 303 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 303 A C 2.139 179.683 177.584 -0.066 0.000 1.175 303 A CA 1.697 53.709 52.037 -0.041 0.000 0.627 303 A CB -1.080 17.896 19.000 -0.039 0.000 0.815 303 A HN 0.608 nan 8.150 nan 0.000 0.443 304 H N 0.223 119.155 119.070 -0.230 0.000 2.353 304 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 304 H C 2.181 177.445 175.328 -0.107 0.000 1.090 304 H CA 2.035 57.950 56.048 -0.221 0.000 1.327 304 H CB -0.185 29.365 29.762 -0.354 0.000 1.383 304 H HN 0.475 nan 8.280 nan 0.000 0.508 305 R N 0.602 120.994 120.500 -0.181 0.000 2.081 305 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 305 R C 2.059 178.268 176.300 -0.153 0.000 1.131 305 R CA 1.494 57.484 56.100 -0.184 0.000 0.960 305 R CB -0.178 30.093 30.300 -0.047 0.000 0.856 305 R HN 0.317 nan 8.270 nan 0.000 0.436 306 R N -0.718 119.724 120.500 -0.097 0.000 2.280 306 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 306 R C 0.788 177.041 176.300 -0.078 0.000 1.043 306 R CA 0.819 56.879 56.100 -0.067 0.000 1.006 306 R CB 0.183 30.463 30.300 -0.035 0.000 0.885 306 R HN 0.652 nan 8.270 nan 0.000 0.467 307 G N -0.466 108.264 108.800 -0.117 0.000 2.143 307 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.175 307 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.175 307 G C -0.062 174.803 174.900 -0.058 0.000 1.004 307 G CA -0.211 44.827 45.100 -0.104 0.000 0.671 307 G HN 0.448 nan 8.290 nan 0.000 0.512 308 A N 0.164 122.957 122.820 -0.046 0.000 2.354 308 A HA 0.749 5.068 4.320 -0.000 0.000 0.269 308 A C 0.633 178.224 177.584 0.011 0.000 1.109 308 A CA -0.336 51.693 52.037 -0.013 0.000 0.800 308 A CB 0.307 19.300 19.000 -0.011 0.000 1.045 308 A HN 0.812 nan 8.150 nan 0.000 0.489 309 I N 2.353 122.937 120.570 0.023 0.000 2.517 309 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 309 I C -0.275 175.873 176.117 0.051 0.000 1.106 309 I CA 0.841 62.167 61.300 0.043 0.000 1.402 309 I CB 0.071 38.093 38.000 0.036 0.000 1.399 309 I HN 0.402 nan 8.210 nan 0.000 0.535 310 I N 6.069 126.684 120.570 0.075 0.000 2.436 310 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 310 I C 0.333 176.525 176.117 0.125 0.000 1.010 310 I CA -0.446 60.910 61.300 0.094 0.000 1.098 310 I CB 2.011 40.062 38.000 0.086 0.000 1.266 310 I HN 0.600 nan 8.210 nan 0.000 0.434 311 T N 1.745 116.369 114.554 0.116 0.000 2.936 311 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 311 T C -0.446 174.362 174.700 0.179 0.000 1.003 311 T CA -0.559 61.621 62.100 0.133 0.000 1.005 311 T CB 1.520 70.436 68.868 0.080 0.000 1.097 311 T HN 0.258 nan 8.240 nan 0.000 0.532 312 F N 1.616 121.595 119.950 0.049 0.000 2.423 312 F HA 0.558 5.085 4.527 -0.000 0.000 0.356 312 F C 0.481 176.298 175.800 0.029 0.000 1.170 312 F CA -0.376 57.636 58.000 0.020 0.000 1.163 312 F CB -0.409 38.609 39.000 0.031 0.000 1.318 312 F HN 0.863 nan 8.300 nan 0.000 0.569 313 G N 2.812 111.429 108.800 -0.304 0.000 2.609 313 G HA2 0.401 4.361 3.960 -0.000 0.000 0.308 313 G HA3 0.401 4.361 3.960 -0.000 0.000 0.308 313 G C 0.225 174.879 174.900 -0.410 0.000 1.369 313 G CA -0.170 44.792 45.100 -0.230 0.000 0.958 313 G HN 0.594 nan 8.290 nan 0.000 0.499 314 T N -1.254 113.118 114.554 -0.303 0.000 2.990 314 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 314 T C 0.767 175.493 174.700 0.044 0.000 1.039 314 T CA 0.797 62.790 62.100 -0.179 0.000 1.036 314 T CB 0.168 69.031 68.868 -0.008 0.000 0.994 314 T HN 0.501 nan 8.240 nan 0.000 0.489 315 D N 1.692 122.084 120.400 -0.013 0.000 2.746 315 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 315 D C 0.180 176.429 176.300 -0.085 0.000 1.129 315 D CA 0.728 54.790 54.000 0.102 0.000 0.691 315 D CB -1.490 39.341 40.800 0.051 0.000 1.077 315 D HN 0.884 nan 8.370 nan 0.000 0.432 316 A N -0.391 122.217 122.820 -0.353 0.000 2.520 316 A HA 0.531 4.851 4.320 -0.000 0.000 0.245 316 A C 1.722 178.838 177.584 -0.780 0.000 1.072 316 A CA 1.442 52.819 52.037 -1.102 0.000 0.761 316 A CB 0.547 19.032 19.000 -0.858 0.000 1.004 316 A HN 1.114 nan 8.150 nan 0.000 0.499 317 G N 1.354 109.502 108.800 -1.087 0.000 3.180 317 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.197 317 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.197 317 G C 1.003 175.653 174.900 -0.416 0.000 1.149 317 G CA 0.237 45.034 45.100 -0.504 0.000 0.847 317 G HN 0.565 nan 8.290 nan 0.000 0.469 318 I N 1.619 121.955 120.570 -0.389 0.000 2.110 318 I HA 0.148 4.318 4.170 -0.000 0.000 0.236 318 I C 1.880 177.707 176.117 -0.483 0.000 1.068 318 I CA 1.438 62.582 61.300 -0.260 0.000 1.333 318 I CB -0.509 37.434 38.000 -0.095 0.000 1.054 318 I HN 0.357 nan 8.210 nan 0.000 0.402 319 F N 0.906 120.381 119.950 -0.791 0.000 2.362 319 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 319 F C -0.036 175.415 175.800 -0.581 0.000 1.161 319 F CA -1.435 55.876 58.000 -1.148 0.000 1.085 319 F CB -0.284 38.112 39.000 -1.006 0.000 1.311 319 F HN -0.150 nan 8.300 nan 0.000 0.524 320 D N 0.270 120.538 120.400 -0.221 0.000 2.424 320 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 320 D C -0.133 176.018 176.300 -0.249 0.000 1.134 320 D CA 0.219 54.125 54.000 -0.157 0.000 0.881 320 D CB 0.063 40.908 40.800 0.076 0.000 1.191 320 D HN 0.395 nan 8.370 nan 0.000 0.445 321 H N 1.277 120.260 119.070 -0.145 0.000 2.803 321 H HA 0.325 4.880 4.556 -0.000 0.000 0.330 321 H C 1.483 176.821 175.328 0.017 0.000 1.057 321 H CA 0.927 56.905 56.048 -0.117 0.000 1.458 321 H CB 1.083 30.791 29.762 -0.090 0.000 1.470 321 H HN 0.746 nan 8.280 nan 0.000 0.560 322 G N 3.724 112.611 108.800 0.146 0.000 2.307 322 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.210 322 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.210 322 G C 0.606 175.635 174.900 0.216 0.000 1.005 322 G CA 0.006 45.215 45.100 0.183 0.000 0.634 322 G HN 0.534 nan 8.290 nan 0.000 0.496 323 D N 1.196 121.744 120.400 0.248 0.000 2.336 323 D HA 0.167 4.807 4.640 -0.000 0.000 0.228 323 D C 1.809 178.240 176.300 0.218 0.000 1.120 323 D CA 0.076 54.222 54.000 0.243 0.000 0.839 323 D CB -0.155 40.814 40.800 0.280 0.000 0.932 323 D HN 0.429 nan 8.370 nan 0.000 0.509 324 N N 1.114 119.985 118.700 0.284 0.000 2.223 324 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 324 N C 1.710 177.356 175.510 0.226 0.000 1.016 324 N CA 1.021 54.190 53.050 0.199 0.000 0.863 324 N CB -0.223 38.107 38.487 -0.261 0.000 0.983 324 N HN 0.145 nan 8.380 nan 0.000 0.429 325 A N 0.846 123.916 122.820 0.417 0.000 2.172 325 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 325 A C 1.813 179.556 177.584 0.264 0.000 1.154 325 A CA 0.818 53.179 52.037 0.540 0.000 0.701 325 A CB -0.318 19.012 19.000 0.551 0.000 0.789 325 A HN 0.204 nan 8.150 nan 0.000 0.465 326 K N -0.542 119.784 120.400 -0.123 0.000 2.280 326 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 326 K C 2.050 178.400 176.600 -0.416 0.000 1.047 326 K CA 1.398 57.461 56.287 -0.372 0.000 0.942 326 K CB -0.073 31.918 32.500 -0.848 0.000 0.739 326 K HN 0.703 nan 8.250 nan 0.000 0.457 327 Q N -0.028 119.485 119.800 -0.479 0.000 2.369 327 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 327 Q C 1.344 177.405 176.000 0.101 0.000 0.963 327 Q CA 0.886 56.514 55.803 -0.292 0.000 0.894 327 Q CB 0.065 28.511 28.738 -0.487 0.000 0.965 327 Q HN 0.178 nan 8.270 nan 0.000 0.475 328 F N 0.256 120.386 119.950 0.300 0.000 2.134 328 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 328 F C 2.381 178.291 175.800 0.184 0.000 1.097 328 F CA 1.193 59.336 58.000 0.238 0.000 1.264 328 F CB -0.872 38.186 39.000 0.096 0.000 1.001 328 F HN 0.190 nan 8.300 nan 0.000 0.479 329 A N -0.827 122.200 122.820 0.346 0.000 1.908 329 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 329 A C 2.046 179.747 177.584 0.194 0.000 1.181 329 A CA 1.704 53.867 52.037 0.211 0.000 0.627 329 A CB -1.513 17.569 19.000 0.136 0.000 0.818 329 A HN 0.485 nan 8.150 nan 0.000 0.445 330 Y N -1.637 118.739 120.300 0.127 0.000 2.352 330 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 330 Y C 2.491 178.514 175.900 0.205 0.000 1.136 330 Y CA 1.414 59.622 58.100 0.181 0.000 1.227 330 Y CB -0.239 38.292 38.460 0.117 0.000 0.991 330 Y HN 0.301 nan 8.280 nan 0.000 0.545 331 M N -0.612 119.174 119.600 0.309 0.000 2.236 331 M HA -0.131 4.348 4.480 -0.000 0.000 0.266 331 M C 2.232 178.735 176.300 0.338 0.000 1.070 331 M CA 1.211 56.680 55.300 0.282 0.000 1.137 331 M CB -0.058 32.732 32.600 0.317 0.000 1.378 331 M HN 0.228 nan 8.290 nan 0.000 0.426 332 V N -2.379 117.686 119.914 0.251 0.000 2.548 332 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 332 V C 1.840 178.008 176.094 0.125 0.000 1.055 332 V CA 1.975 64.377 62.300 0.171 0.000 1.065 332 V CB -1.149 30.744 31.823 0.118 0.000 0.681 332 V HN 0.604 nan 8.190 nan 0.000 0.462 333 E N -0.306 119.950 120.200 0.094 0.000 2.153 333 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 333 E C 1.300 177.804 176.600 -0.159 0.000 0.988 333 E CA 1.546 57.903 56.400 -0.072 0.000 0.811 333 E CB -0.156 29.461 29.700 -0.137 0.000 0.746 333 E HN 0.825 nan 8.360 nan 0.000 0.466 334 W N -0.288 121.103 121.300 0.152 0.000 3.151 334 W HA 0.358 5.017 4.660 -0.000 0.000 0.424 334 W C 0.856 177.555 176.519 0.300 0.000 1.012 334 W CA 0.364 57.855 57.345 0.242 0.000 2.018 334 W CB 1.019 30.649 29.460 0.283 0.000 1.087 334 W HN 0.269 nan 8.180 nan 0.000 0.740 335 G N -0.557 108.426 108.800 0.306 0.000 2.229 335 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.189 335 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.189 335 G C 0.151 175.139 174.900 0.146 0.000 1.000 335 G CA -0.698 44.533 45.100 0.220 0.000 0.663 335 G HN 0.086 nan 8.290 nan 0.000 0.493 336 M N 2.385 122.037 119.600 0.087 0.000 2.314 336 M HA 0.455 4.935 4.480 -0.000 0.000 0.342 336 M C 1.229 177.571 176.300 0.071 0.000 1.171 336 M CA -0.109 55.169 55.300 -0.036 0.000 1.098 336 M CB 1.353 33.922 32.600 -0.052 0.000 1.559 336 M HN 0.370 nan 8.290 nan 0.000 0.459 337 T N -0.482 114.118 114.554 0.076 0.000 2.898 337 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 337 T C -2.123 172.615 174.700 0.064 0.000 1.049 337 T CA -1.468 60.673 62.100 0.068 0.000 1.095 337 T CB 0.611 69.517 68.868 0.063 0.000 0.976 337 T HN 0.387 nan 8.240 nan 0.000 0.539 338 P HA -0.141 nan 4.420 nan 0.000 0.218 338 P C 1.663 178.970 177.300 0.012 0.000 1.154 338 P CA 0.588 63.705 63.100 0.029 0.000 0.872 338 P CB -0.069 31.630 31.700 -0.002 0.000 0.790 339 L N 0.170 121.399 121.223 0.010 0.000 2.017 339 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 339 L C 2.065 178.956 176.870 0.035 0.000 1.073 339 L CA 1.952 56.795 54.840 0.005 0.000 0.745 339 L CB -1.278 40.785 42.059 0.006 0.000 0.894 339 L HN -0.055 nan 8.230 nan 0.000 0.432 340 E N -0.598 119.638 120.200 0.061 0.000 2.153 340 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 340 E C 2.124 178.789 176.600 0.109 0.000 0.988 340 E CA 1.009 57.459 56.400 0.084 0.000 0.811 340 E CB -0.248 29.504 29.700 0.085 0.000 0.746 340 E HN 0.683 nan 8.360 nan 0.000 0.466 341 A N 0.752 123.657 122.820 0.142 0.000 1.929 341 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 341 A C 2.080 179.839 177.584 0.291 0.000 1.176 341 A CA 0.811 53.010 52.037 0.271 0.000 0.628 341 A CB -0.324 18.889 19.000 0.356 0.000 0.816 341 A HN 0.123 nan 8.150 nan 0.000 0.444 342 I N -0.773 119.856 120.570 0.098 0.000 2.353 342 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 342 I C 2.631 178.767 176.117 0.031 0.000 1.119 342 I CA 1.035 62.321 61.300 -0.023 0.000 1.417 342 I CB -0.373 37.526 38.000 -0.167 0.000 1.078 342 I HN 0.365 nan 8.210 nan 0.000 0.421 343 Q N 0.803 120.633 119.800 0.050 0.000 2.124 343 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 343 Q C 2.430 178.477 176.000 0.079 0.000 0.977 343 Q CA 1.673 57.508 55.803 0.054 0.000 0.850 343 Q CB -0.260 28.512 28.738 0.057 0.000 0.901 343 Q HN 0.592 nan 8.270 nan 0.000 0.429 344 A N -0.213 122.686 122.820 0.131 0.000 2.067 344 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 344 A C 1.979 179.671 177.584 0.181 0.000 1.158 344 A CA 1.478 53.617 52.037 0.170 0.000 0.661 344 A CB -0.118 19.032 19.000 0.250 0.000 0.801 344 A HN 0.215 nan 8.150 nan 0.000 0.452 345 S N -1.924 113.865 115.700 0.147 0.000 2.554 345 S HA 0.145 4.614 4.470 -0.000 0.000 0.226 345 S C 1.266 175.894 174.600 0.045 0.000 0.980 345 S CA 0.902 59.167 58.200 0.109 0.000 0.939 345 S CB -0.199 62.976 63.200 -0.043 0.000 0.832 345 S HN 0.802 nan 8.310 nan 0.000 0.486 346 T N -0.285 114.281 114.554 0.020 0.000 3.413 346 T HA 0.239 4.589 4.350 -0.000 0.000 0.187 346 T C 1.658 176.355 174.700 -0.005 0.000 0.961 346 T CA 0.463 62.565 62.100 0.003 0.000 1.085 346 T CB -0.991 67.878 68.868 0.003 0.000 1.345 346 T HN 0.245 nan 8.240 nan 0.000 0.326 347 I N 0.615 121.194 120.570 0.016 0.000 2.353 347 I HA 0.244 4.414 4.170 -0.000 0.000 0.248 347 I C 2.423 178.540 176.117 -0.001 0.000 1.119 347 I CA 1.122 62.438 61.300 0.027 0.000 1.417 347 I CB -0.462 37.563 38.000 0.041 0.000 1.078 347 I HN 0.040 nan 8.210 nan 0.000 0.421 348 K N 1.604 122.001 120.400 -0.005 0.000 2.025 348 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 348 K C 2.288 178.831 176.600 -0.095 0.000 1.049 348 K CA 2.307 58.586 56.287 -0.013 0.000 0.933 348 K CB -0.955 31.564 32.500 0.031 0.000 0.714 348 K HN 0.645 nan 8.250 nan 0.000 0.438 349 T N -1.158 113.282 114.554 -0.189 0.000 2.746 349 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 349 T C 2.063 176.335 174.700 -0.714 0.000 1.039 349 T CA 1.177 62.950 62.100 -0.546 0.000 1.142 349 T CB -0.638 67.837 68.868 -0.654 0.000 0.866 349 T HN 0.118 nan 8.240 nan 0.000 0.444 350 A N 1.952 124.559 122.820 -0.354 0.000 1.917 350 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 350 A C 2.624 180.186 177.584 -0.037 0.000 1.182 350 A CA 2.369 54.325 52.037 -0.136 0.000 0.633 350 A CB -1.602 17.395 19.000 -0.005 0.000 0.819 350 A HN 0.578 nan 8.150 nan 0.000 0.448 351 T N -0.080 114.452 114.554 -0.037 0.000 2.777 351 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 351 T C 1.836 176.556 174.700 0.033 0.000 1.040 351 T CA 1.396 63.503 62.100 0.011 0.000 1.141 351 T CB -0.382 68.494 68.868 0.014 0.000 0.868 351 T HN 0.341 nan 8.240 nan 0.000 0.444 352 L N 0.729 121.951 121.223 -0.000 0.000 2.046 352 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 352 L C 1.852 178.874 176.870 0.254 0.000 1.077 352 L CA 1.804 56.695 54.840 0.085 0.000 0.747 352 L CB -0.935 41.153 42.059 0.049 0.000 0.896 352 L HN 0.120 nan 8.230 nan 0.000 0.432 353 F N 0.875 120.853 119.950 0.046 0.000 2.365 353 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 353 F C 2.142 177.959 175.800 0.028 0.000 1.090 353 F CA 0.512 58.535 58.000 0.038 0.000 1.408 353 F CB -1.439 37.586 39.000 0.041 0.000 1.060 353 F HN 0.310 nan 8.300 nan 0.000 0.534 354 G N 0.956 109.880 108.800 0.207 0.000 2.160 354 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 354 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 354 G C 0.070 175.024 174.900 0.090 0.000 1.022 354 G CA 0.114 45.281 45.100 0.112 0.000 0.741 354 G HN 0.334 nan 8.290 nan 0.000 0.508 355 I N 0.351 120.990 120.570 0.114 0.000 2.378 355 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 355 I C 0.404 176.527 176.117 0.010 0.000 0.992 355 I CA -0.861 60.479 61.300 0.067 0.000 1.154 355 I CB 1.489 39.557 38.000 0.112 0.000 1.315 355 I HN 0.085 nan 8.210 nan 0.000 0.448 356 E N 4.276 124.443 120.200 -0.055 0.000 2.292 356 E HA 0.359 4.709 4.350 -0.000 0.000 0.258 356 E C 0.006 176.418 176.600 -0.313 0.000 1.115 356 E CA -0.518 55.788 56.400 -0.156 0.000 0.929 356 E CB 0.464 30.080 29.700 -0.140 0.000 1.161 356 E HN 0.523 nan 8.360 nan 0.000 0.453 357 N N -0.506 117.749 118.700 -0.742 0.000 2.800 357 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 357 N C -0.842 174.333 175.510 -0.559 0.000 1.078 357 N CA 1.440 53.811 53.050 -1.132 0.000 0.804 357 N CB -1.776 36.377 38.487 -0.557 0.000 1.135 357 N HN 0.500 nan 8.380 nan 0.000 0.565 358 I N -6.768 113.667 120.570 -0.225 0.000 3.145 358 I HA 0.772 4.942 4.170 -0.000 0.000 0.313 358 I C 1.416 177.697 176.117 0.272 0.000 1.122 358 I CA -0.274 61.094 61.300 0.114 0.000 0.987 358 I CB 1.799 39.846 38.000 0.079 0.000 1.236 358 I HN -0.042 nan 8.210 nan 0.000 0.453 359 G N 1.305 110.233 108.800 0.214 0.000 2.199 359 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 359 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 359 G C -0.040 174.934 174.900 0.123 0.000 0.982 359 G CA 0.195 45.383 45.100 0.146 0.000 0.632 359 G HN 0.801 nan 8.290 nan 0.000 0.529 360 Q N -0.679 119.215 119.800 0.156 0.000 2.331 360 Q HA 0.594 4.934 4.340 -0.000 0.000 0.272 360 Q C -0.267 175.648 176.000 -0.143 0.000 1.062 360 Q CA -0.955 54.796 55.803 -0.087 0.000 0.806 360 Q CB 2.117 30.610 28.738 -0.407 0.000 1.312 360 Q HN 0.316 nan 8.270 nan 0.000 0.431 361 I N 2.662 123.140 120.570 -0.154 0.000 2.293 361 I HA 0.200 4.370 4.170 -0.000 0.000 0.299 361 I C -0.037 175.855 176.117 -0.376 0.000 1.153 361 I CA 0.403 61.554 61.300 -0.249 0.000 1.302 361 I CB -0.157 37.655 38.000 -0.314 0.000 1.460 361 I HN 0.292 nan 8.210 nan 0.000 0.552 362 K N 4.670 124.851 120.400 -0.366 0.000 2.536 362 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 362 K C -0.895 175.603 176.600 -0.170 0.000 0.965 362 K CA -0.805 55.247 56.287 -0.392 0.000 0.860 362 K CB 2.165 34.187 32.500 -0.796 0.000 1.423 362 K HN 0.338 nan 8.250 nan 0.000 0.438 363 E N 0.109 120.258 120.200 -0.086 0.000 2.344 363 E HA 0.195 4.545 4.350 -0.000 0.000 0.270 363 E C 0.607 177.292 176.600 0.142 0.000 1.021 363 E CA 1.304 57.717 56.400 0.021 0.000 0.887 363 E CB 0.786 30.491 29.700 0.008 0.000 0.997 363 E HN 0.841 nan 8.360 nan 0.000 0.429 364 G N 3.396 112.290 108.800 0.156 0.000 2.317 364 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.227 364 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.227 364 G C 0.143 175.174 174.900 0.218 0.000 1.042 364 G CA -0.454 44.754 45.100 0.179 0.000 0.623 364 G HN 0.504 nan 8.290 nan 0.000 0.509 365 F N 2.123 122.071 119.950 -0.003 0.000 2.444 365 F HA 0.415 4.942 4.527 -0.000 0.000 0.331 365 F C 0.933 176.735 175.800 0.003 0.000 1.167 365 F CA -0.456 57.544 58.000 0.001 0.000 1.262 365 F CB 0.446 39.441 39.000 -0.008 0.000 1.196 365 F HN -0.027 nan 8.300 nan 0.000 0.583 366 D N 1.008 121.485 120.400 0.129 0.000 2.414 366 D HA 0.177 4.817 4.640 -0.000 0.000 0.242 366 D C -0.062 176.298 176.300 0.099 0.000 1.129 366 D CA 0.085 54.134 54.000 0.083 0.000 0.885 366 D CB 1.018 41.846 40.800 0.046 0.000 1.198 366 D HN 0.517 nan 8.370 nan 0.000 0.437 367 A N 2.535 125.398 122.820 0.070 0.000 3.077 367 A HA 0.087 4.407 4.320 -0.000 0.000 0.255 367 A C -0.444 177.167 177.584 0.045 0.000 1.728 367 A CA -0.327 51.744 52.037 0.056 0.000 1.383 367 A CB -0.378 18.649 19.000 0.046 0.000 1.097 367 A HN 0.245 nan 8.150 nan 0.000 0.634 368 D N 1.153 121.585 120.400 0.053 0.000 2.467 368 D HA 0.465 5.105 4.640 -0.000 0.000 0.220 368 D C -0.589 175.727 176.300 0.026 0.000 1.103 368 D CA 0.469 54.491 54.000 0.037 0.000 0.886 368 D CB 0.792 41.622 40.800 0.051 0.000 1.025 368 D HN 0.381 nan 8.370 nan 0.000 0.514 369 I N 1.504 122.081 120.570 0.013 0.000 2.533 369 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 369 I C -0.644 175.493 176.117 0.034 0.000 1.056 369 I CA -0.903 60.426 61.300 0.049 0.000 1.057 369 I CB 2.579 40.649 38.000 0.117 0.000 1.240 369 I HN -0.112 nan 8.210 nan 0.000 0.423 370 V N 5.018 124.960 119.914 0.047 0.000 2.448 370 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 370 V C 0.430 176.614 176.094 0.150 0.000 1.025 370 V CA -0.538 61.786 62.300 0.040 0.000 0.859 370 V CB 1.688 33.472 31.823 -0.066 0.000 0.988 370 V HN 0.849 nan 8.190 nan 0.000 0.431 371 G N 3.064 112.044 108.800 0.300 0.000 2.332 371 G HA2 0.585 4.545 3.960 -0.000 0.000 0.310 371 G HA3 0.585 4.545 3.960 -0.000 0.000 0.310 371 G C -1.181 173.788 174.900 0.114 0.000 1.123 371 G CA -0.358 44.881 45.100 0.232 0.000 0.873 371 G HN 0.586 nan 8.290 nan 0.000 0.460 372 V N 3.398 123.338 119.914 0.043 0.000 2.876 372 V HA 0.377 4.497 4.120 -0.000 0.000 0.312 372 V C 0.933 177.026 176.094 -0.001 0.000 1.085 372 V CA -0.717 61.588 62.300 0.009 0.000 0.945 372 V CB 1.964 33.766 31.823 -0.035 0.000 1.017 372 V HN 0.740 nan 8.190 nan 0.000 0.428 373 I N 2.294 122.864 120.570 -0.001 0.000 2.110 373 I HA -0.055 4.115 4.170 -0.000 0.000 0.236 373 I C 1.157 177.266 176.117 -0.014 0.000 1.068 373 I CA 1.206 62.504 61.300 -0.003 0.000 1.333 373 I CB -0.021 37.982 38.000 0.004 0.000 1.054 373 I HN 0.685 nan 8.210 nan 0.000 0.402 374 E N 0.878 121.067 120.200 -0.019 0.000 2.330 374 E HA 0.120 4.470 4.350 -0.000 0.000 0.256 374 E C -0.081 176.497 176.600 -0.036 0.000 1.146 374 E CA -0.719 55.666 56.400 -0.024 0.000 0.945 374 E CB 0.377 30.064 29.700 -0.022 0.000 1.182 374 E HN 0.144 nan 8.360 nan 0.000 0.480 375 N N 1.403 120.081 118.700 -0.038 0.000 2.442 375 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 375 N C -1.985 173.491 175.510 -0.058 0.000 1.138 375 N CA -1.399 51.623 53.050 -0.048 0.000 0.956 375 N CB 0.994 39.455 38.487 -0.044 0.000 1.067 375 N HN 0.139 nan 8.380 nan 0.000 0.474 376 P HA -0.016 nan 4.420 nan 0.000 0.221 376 P C 1.281 178.528 177.300 -0.088 0.000 1.150 376 P CA 0.548 63.584 63.100 -0.106 0.000 0.800 376 P CB 0.416 32.024 31.700 -0.154 0.000 0.787 377 L N -1.115 120.067 121.223 -0.069 0.000 2.240 377 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 377 L C 2.366 179.215 176.870 -0.035 0.000 1.106 377 L CA 1.323 56.133 54.840 -0.049 0.000 0.793 377 L CB -1.339 40.693 42.059 -0.045 0.000 0.927 377 L HN -0.083 nan 8.230 nan 0.000 0.446 378 A N -0.704 122.094 122.820 -0.037 0.000 1.850 378 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 378 A C 1.074 178.643 177.584 -0.024 0.000 1.208 378 A CA 0.906 52.926 52.037 -0.028 0.000 0.609 378 A CB -0.284 18.700 19.000 -0.028 0.000 0.860 378 A HN 0.401 nan 8.150 nan 0.000 0.448 379 N N -0.920 117.762 118.700 -0.030 0.000 2.524 379 N HA 0.369 5.109 4.740 -0.000 0.000 0.261 379 N C -0.112 175.375 175.510 -0.039 0.000 0.998 379 N CA -0.368 52.667 53.050 -0.025 0.000 0.915 379 N CB 0.958 39.434 38.487 -0.019 0.000 1.187 379 N HN 0.221 nan 8.380 nan 0.000 0.507 380 I N 2.689 123.240 120.570 -0.031 0.000 2.830 380 I HA 0.024 4.194 4.170 -0.000 0.000 0.263 380 I C 1.437 177.529 176.117 -0.041 0.000 1.230 380 I CA 0.567 61.831 61.300 -0.060 0.000 1.480 380 I CB 0.191 38.178 38.000 -0.021 0.000 1.095 380 I HN 0.503 nan 8.210 nan 0.000 0.455 381 R N -0.193 120.310 120.500 0.004 0.000 2.339 381 R HA -0.028 4.312 4.340 -0.000 0.000 0.199 381 R C 1.592 177.899 176.300 0.011 0.000 1.018 381 R CA 1.111 57.230 56.100 0.031 0.000 1.036 381 R CB -0.314 30.010 30.300 0.039 0.000 0.899 381 R HN 0.411 nan 8.270 nan 0.000 0.473 382 T N 0.400 114.939 114.554 -0.024 0.000 2.951 382 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 382 T C 1.777 176.455 174.700 -0.037 0.000 1.073 382 T CA 0.587 62.671 62.100 -0.027 0.000 1.134 382 T CB 0.015 68.858 68.868 -0.043 0.000 0.884 382 T HN 0.194 nan 8.240 nan 0.000 0.479 383 L N 0.969 122.143 121.223 -0.083 0.000 2.191 383 L HA -0.052 4.287 4.340 -0.000 0.000 0.212 383 L C 2.541 179.433 176.870 0.035 0.000 1.103 383 L CA 1.208 55.982 54.840 -0.109 0.000 0.769 383 L CB -0.739 41.113 42.059 -0.345 0.000 0.908 383 L HN 0.355 nan 8.230 nan 0.000 0.438 384 E N 0.161 120.408 120.200 0.080 0.000 2.338 384 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 384 E C 0.577 177.231 176.600 0.091 0.000 1.007 384 E CA 0.486 56.954 56.400 0.113 0.000 0.849 384 E CB 0.148 29.905 29.700 0.096 0.000 0.774 384 E HN 0.378 nan 8.360 nan 0.000 0.506 385 E N 1.006 121.242 120.200 0.060 0.000 2.761 385 E HA 0.129 4.478 4.350 -0.000 0.000 0.266 385 E C -0.947 175.677 176.600 0.040 0.000 1.097 385 E CA -0.427 56.007 56.400 0.057 0.000 0.773 385 E CB 1.179 30.911 29.700 0.053 0.000 1.453 385 E HN -0.001 nan 8.360 nan 0.000 0.388 386 V N 0.598 120.536 119.914 0.040 0.000 2.834 386 V HA 0.734 4.854 4.120 -0.000 0.000 0.301 386 V C 0.664 176.791 176.094 0.055 0.000 1.066 386 V CA 0.554 62.872 62.300 0.030 0.000 1.052 386 V CB 1.523 33.348 31.823 0.003 0.000 1.021 386 V HN 0.592 nan 8.190 nan 0.000 0.480 387 A N 2.974 125.841 122.820 0.079 0.000 2.287 387 A HA 0.575 4.895 4.320 -0.000 0.000 0.214 387 A C 0.250 177.949 177.584 0.190 0.000 1.228 387 A CA 0.151 52.253 52.037 0.108 0.000 0.939 387 A CB 0.114 19.168 19.000 0.089 0.000 0.992 387 A HN 1.151 nan 8.150 nan 0.000 0.502 388 F N 0.085 120.036 119.950 0.003 0.000 2.573 388 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 388 F C -1.533 174.271 175.800 0.006 0.000 1.148 388 F CA -1.059 56.942 58.000 0.003 0.000 0.940 388 F CB 2.030 41.025 39.000 -0.008 0.000 1.214 388 F HN -0.177 nan 8.300 nan 0.000 0.448 389 V N 7.677 127.202 119.914 -0.648 0.000 2.483 389 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 389 V C -0.582 175.111 176.094 -0.669 0.000 1.027 389 V CA -0.620 61.381 62.300 -0.498 0.000 0.855 389 V CB 1.702 33.425 31.823 -0.167 0.000 0.995 389 V HN 0.886 nan 8.190 nan 0.000 0.424 390 M N 5.369 124.635 119.600 -0.555 0.000 2.190 390 M HA 0.559 5.039 4.480 -0.000 0.000 0.312 390 M C -1.001 175.266 176.300 -0.056 0.000 0.990 390 M CA -0.468 54.645 55.300 -0.313 0.000 0.927 390 M CB 1.307 33.735 32.600 -0.288 0.000 1.571 390 M HN 0.613 nan 8.290 nan 0.000 0.427 391 K N 4.319 124.790 120.400 0.119 0.000 2.358 391 K HA 0.278 4.598 4.320 -0.000 0.000 0.260 391 K C -0.693 175.994 176.600 0.145 0.000 0.956 391 K CA -0.029 56.334 56.287 0.126 0.000 0.834 391 K CB 0.973 33.517 32.500 0.074 0.000 1.102 391 K HN 0.886 nan 8.250 nan 0.000 0.431 392 E N 2.337 122.583 120.200 0.076 0.000 2.297 392 E HA -0.261 4.088 4.350 -0.000 0.000 0.228 392 E C 0.415 177.040 176.600 0.042 0.000 1.213 392 E CA 0.712 57.149 56.400 0.062 0.000 0.712 392 E CB -1.412 28.331 29.700 0.071 0.000 1.202 392 E HN 1.159 nan 8.360 nan 0.000 0.376 393 G N -0.111 108.693 108.800 0.007 0.000 2.162 393 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.260 393 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.260 393 G C 0.084 174.888 174.900 -0.160 0.000 0.976 393 G CA 0.735 45.809 45.100 -0.044 0.000 0.655 393 G HN 0.249 nan 8.290 nan 0.000 0.533 394 K N 0.048 120.352 120.400 -0.160 0.000 2.292 394 K HA 0.576 4.896 4.320 -0.000 0.000 0.257 394 K C -0.214 176.111 176.600 -0.457 0.000 0.940 394 K CA -0.790 55.296 56.287 -0.335 0.000 0.811 394 K CB 2.940 35.219 32.500 -0.369 0.000 1.120 394 K HN 0.223 nan 8.250 nan 0.000 0.428 395 V N 4.965 124.581 119.914 -0.498 0.000 2.455 395 V HA 0.108 4.228 4.120 -0.000 0.000 0.273 395 V C -0.459 175.346 176.094 -0.482 0.000 1.045 395 V CA 0.419 62.465 62.300 -0.423 0.000 0.976 395 V CB 0.094 31.784 31.823 -0.222 0.000 0.993 395 V HN 0.752 nan 8.190 nan 0.000 0.475 396 Y N 4.474 124.645 120.300 -0.215 0.000 2.498 396 Y HA 0.440 4.989 4.550 -0.000 0.000 0.259 396 Y C 1.100 176.938 175.900 -0.102 0.000 1.086 396 Y CA -0.058 57.966 58.100 -0.127 0.000 1.287 396 Y CB 0.628 39.023 38.460 -0.107 0.000 1.146 396 Y HN 0.503 nan 8.280 nan 0.000 0.523 397 K N 0.850 121.232 120.400 -0.030 0.000 2.507 397 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 397 K C -0.938 175.691 176.600 0.050 0.000 0.943 397 K CA -0.555 55.734 56.287 0.003 0.000 0.794 397 K CB 1.731 34.233 32.500 0.003 0.000 1.188 397 K HN -0.044 nan 8.250 nan 0.000 0.428 398 R N 0.000 120.560 120.500 0.100 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.193 56.100 0.154 0.000 0.921 398 R CB 0.000 30.401 30.300 0.169 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535