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 2uuu_1_A DATA FIRST_RESID -3 DATA SEQUENCE MGSXXXXXXX XXPKEHIDLY QQIKWNGWGD TRKFLHQLKP SGTIAMTTPE DATA SEQUENCE VSSVPLPSLR GFIKKELTXX XXXXKPFVLD ETPALQIENI HVDPPKQYPE DATA SEQUENCE FVRELKAFFL PDQLKDDKLA RITHTFGKSL RDLIRVRIGQ VKNAPDLIVL DATA SEQUENCE PHSHEEVERL VQLAHKYNVV IIPMGGGSNI VGAIEPVSNE RFTVSIDMRR DATA SEQUENCE MNKVLWVDRR EMTACIQVGI MGPELEKQLH KQGVSLGHDP DSFEFSTLGG DATA SEQUENCE WLATCSSGHQ SDKYGDIEDM AVSFRTVTPT GTLELRXXXX XXXGINYKHI DATA SEQUENCE ILGSEGTLGI ITEAVMKVHA VPQAVEYYGF LFPTFAHAVS ALQQIRSSEV DATA SEQUENCE IPTMIRVYDP EETQLSFAWK PSKGAVSEFT SAMVKKYLHY IRSFDFKNVC DATA SEQUENCE LSIIGFEGPK KVVDFHRTSV FDILSKNAAF GLGSAPGKTW AEKRYDLPYI DATA SEQUENCE RDFLLDHNMW VDVAETTVSY ANLQTLWKDA KQTFVKHFKD QGIPAWICAH DATA SEQUENCE ISHTYTNGVC LYFIFASKQN ENKDMAQYIE AKKLMTDIIF KYGGSLSXXX DATA SEQUENCE XXXXXXXXXX XXXXXRGWIN VYRSLKETID PKDICNPRKL 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.227 -3 M C 0.000 176.372 176.300 0.121 0.000 1.140 -3 M CA 0.000 55.339 55.300 0.065 0.000 0.988 -3 M CB 0.000 32.622 32.600 0.037 0.000 1.302 -2 G N 2.041 110.879 108.800 0.063 0.000 2.539 -2 G HA2 0.405 4.378 3.960 0.022 0.000 0.258 -2 G HA3 0.405 4.378 3.960 0.022 0.000 0.258 -2 G C 0.307 175.200 174.900 -0.012 0.000 1.202 -2 G CA 0.352 45.498 45.100 0.077 0.000 0.851 -2 G HN 0.520 nan 8.290 nan 0.000 0.556 10 K N 0.952 121.368 120.400 0.026 0.000 2.484 10 K HA 0.218 4.551 4.320 0.022 0.000 0.280 10 K C -0.238 176.392 176.600 0.049 0.000 1.013 10 K CA 0.379 56.688 56.287 0.036 0.000 1.029 10 K CB 0.482 32.995 32.500 0.021 0.000 0.902 10 K HN 0.578 nan 8.250 nan 0.000 0.481 11 E N -1.261 118.971 120.200 0.053 0.000 4.028 11 E HA -0.266 4.097 4.350 0.022 0.000 0.343 11 E C -0.233 176.396 176.600 0.049 0.000 0.700 11 E CA 0.955 57.378 56.400 0.039 0.000 1.288 11 E CB -1.381 28.331 29.700 0.020 0.000 1.677 11 E HN 0.842 nan 8.360 nan 0.000 0.424 12 H N 1.212 120.277 119.070 -0.008 0.000 3.034 12 H HA 0.215 4.784 4.556 0.022 0.000 0.324 12 H C -0.157 175.164 175.328 -0.013 0.000 1.015 12 H CA 0.881 56.922 56.048 -0.011 0.000 1.429 12 H CB 0.252 30.009 29.762 -0.009 0.000 1.429 12 H HN 0.115 nan 8.280 nan 0.000 0.585 13 I N 4.998 125.203 120.570 -0.609 0.000 2.569 13 I HA 0.081 4.264 4.170 0.022 0.000 0.296 13 I C 0.149 175.846 176.117 -0.701 0.000 1.028 13 I CA -0.906 60.089 61.300 -0.508 0.000 1.082 13 I CB 1.926 39.764 38.000 -0.269 0.000 1.264 13 I HN 0.554 nan 8.210 nan 0.000 0.429 14 D N 4.386 124.508 120.400 -0.463 0.000 2.344 14 D HA 0.211 4.865 4.640 0.022 0.000 0.244 14 D C 1.133 177.290 176.300 -0.239 0.000 1.134 14 D CA -0.157 53.688 54.000 -0.259 0.000 0.930 14 D CB 1.809 42.596 40.800 -0.022 0.000 1.175 14 D HN 0.430 nan 8.370 nan 0.000 0.437 15 L N 1.188 122.381 121.223 -0.050 0.000 2.201 15 L HA -0.215 4.138 4.340 0.022 0.000 0.212 15 L C 2.286 179.151 176.870 -0.008 0.000 1.105 15 L CA 0.959 55.786 54.840 -0.020 0.000 0.775 15 L CB -0.422 41.660 42.059 0.038 0.000 0.913 15 L HN 0.574 nan 8.230 nan 0.000 0.440 16 Y N -0.454 119.867 120.300 0.034 0.000 2.483 16 Y HA -0.172 4.391 4.550 0.022 0.000 0.291 16 Y C 2.109 178.036 175.900 0.045 0.000 1.143 16 Y CA 0.677 58.795 58.100 0.030 0.000 1.289 16 Y CB -0.721 37.806 38.460 0.112 0.000 0.983 16 Y HN 0.195 nan 8.280 nan 0.000 0.556 17 Q N 0.078 119.569 119.800 -0.516 0.000 2.408 17 Q HA 0.027 4.380 4.340 0.022 0.000 0.205 17 Q C 1.567 177.485 176.000 -0.137 0.000 0.919 17 Q CA 0.623 56.220 55.803 -0.344 0.000 0.932 17 Q CB 0.183 28.628 28.738 -0.487 0.000 1.058 17 Q HN 0.662 nan 8.270 nan 0.000 0.517 18 Q N -0.260 119.473 119.800 -0.111 0.000 2.352 18 Q HA 0.220 4.573 4.340 0.022 0.000 0.212 18 Q C -0.063 175.919 176.000 -0.031 0.000 0.888 18 Q CA 0.127 55.900 55.803 -0.050 0.000 0.934 18 Q CB 1.020 29.732 28.738 -0.044 0.000 1.093 18 Q HN 0.264 nan 8.270 nan 0.000 0.523 19 I N 1.489 122.027 120.570 -0.054 0.000 2.412 19 I HA 0.183 4.366 4.170 0.022 0.000 0.296 19 I C -0.156 175.910 176.117 -0.086 0.000 0.987 19 I CA -0.798 60.410 61.300 -0.153 0.000 1.180 19 I CB 1.509 39.393 38.000 -0.194 0.000 1.340 19 I HN -0.133 nan 8.210 nan 0.000 0.455 20 K N 5.987 126.293 120.400 -0.156 0.000 2.489 20 K HA -0.033 4.301 4.320 0.022 0.000 0.278 20 K C 0.708 177.272 176.600 -0.060 0.000 1.000 20 K CA 0.031 56.251 56.287 -0.112 0.000 1.012 20 K CB 0.833 33.222 32.500 -0.184 0.000 0.903 20 K HN 0.753 nan 8.250 nan 0.000 0.485 21 W N 3.230 124.509 121.300 -0.035 0.000 3.003 21 W HA 0.018 4.692 4.660 0.022 0.000 0.257 21 W C 0.259 176.760 176.519 -0.030 0.000 1.308 21 W CA 0.162 57.503 57.345 -0.007 0.000 1.529 21 W CB -0.346 29.134 29.460 0.033 0.000 1.115 21 W HN 0.554 nan 8.180 nan 0.000 0.659 22 N N 0.467 118.752 118.700 -0.693 0.000 2.305 22 N HA 0.347 5.100 4.740 0.022 0.000 0.248 22 N C 0.060 175.333 175.510 -0.395 0.000 1.290 22 N CA 0.309 52.985 53.050 -0.623 0.000 0.873 22 N CB 0.328 38.149 38.487 -1.111 0.000 1.261 22 N HN 0.076 nan 8.380 nan 0.000 0.504 23 G N -1.184 107.457 108.800 -0.265 0.000 2.731 23 G HA2 0.328 4.301 3.960 0.022 0.000 0.309 23 G HA3 0.328 4.301 3.960 0.022 0.000 0.309 23 G C -2.116 172.753 174.900 -0.051 0.000 1.273 23 G CA -0.905 44.120 45.100 -0.125 0.000 0.798 23 G HN 0.130 nan 8.290 nan 0.000 0.509 24 W N 1.185 122.339 121.300 -0.243 0.000 2.469 24 W HA 0.483 5.156 4.660 0.022 0.000 0.320 24 W C 0.642 176.825 176.519 -0.559 0.000 1.086 24 W CA 0.692 57.808 57.345 -0.381 0.000 1.211 24 W CB 1.072 30.265 29.460 -0.445 0.000 1.298 24 W HN 1.719 nan 8.180 nan 0.000 0.525 25 G N 3.908 111.722 108.800 -1.642 0.000 2.593 25 G HA2 -0.307 3.666 3.960 0.022 0.000 0.237 25 G HA3 -0.307 3.666 3.960 0.022 0.000 0.237 25 G C -0.449 173.877 174.900 -0.957 0.000 1.312 25 G CA -0.046 43.757 45.100 -2.162 0.000 0.896 25 G HN 0.650 nan 8.290 nan 0.000 0.574 26 D N 1.039 121.194 120.400 -0.408 0.000 2.450 26 D HA 0.302 4.955 4.640 0.022 0.000 0.247 26 D C 2.232 178.590 176.300 0.097 0.000 1.162 26 D CA 0.936 54.950 54.000 0.023 0.000 0.879 26 D CB 0.847 41.795 40.800 0.246 0.000 1.163 26 D HN 0.821 nan 8.370 nan 0.000 0.472 27 T N 2.089 116.681 114.554 0.062 0.000 2.849 27 T HA -0.192 4.172 4.350 0.022 0.000 0.270 27 T C 1.558 176.400 174.700 0.237 0.000 1.066 27 T CA 0.972 63.141 62.100 0.114 0.000 1.130 27 T CB -0.056 68.859 68.868 0.078 0.000 0.864 27 T HN 0.445 nan 8.240 nan 0.000 0.481 28 R N 0.792 121.412 120.500 0.201 0.000 2.310 28 R HA 0.298 4.651 4.340 0.022 0.000 0.202 28 R C 0.776 177.114 176.300 0.064 0.000 0.933 28 R CA 0.229 56.445 56.100 0.194 0.000 1.054 28 R CB 0.110 30.460 30.300 0.084 0.000 0.985 28 R HN 0.390 nan 8.270 nan 0.000 0.489 29 K N 1.235 121.713 120.400 0.131 0.000 2.376 29 K HA 0.347 4.680 4.320 0.022 0.000 0.257 29 K C -1.499 175.142 176.600 0.068 0.000 0.939 29 K CA -0.674 55.531 56.287 -0.137 0.000 0.809 29 K CB 0.974 33.369 32.500 -0.176 0.000 1.121 29 K HN -0.073 nan 8.250 nan 0.000 0.425 30 F N 1.131 121.096 119.950 0.024 0.000 2.746 30 F HA 0.345 4.885 4.527 0.022 0.000 0.311 30 F C -1.898 174.024 175.800 0.203 0.000 1.135 30 F CA -1.385 56.716 58.000 0.169 0.000 0.954 30 F CB 0.607 39.720 39.000 0.188 0.000 1.276 30 F HN 0.172 nan 8.300 nan 0.000 0.440 31 L N 2.406 123.888 121.223 0.432 0.000 2.399 31 L HA 0.707 5.060 4.340 0.022 0.000 0.266 31 L C -0.469 176.731 176.870 0.550 0.000 1.114 31 L CA -0.458 54.513 54.840 0.219 0.000 0.804 31 L CB 1.232 43.185 42.059 -0.176 0.000 1.146 31 L HN 0.969 nan 8.230 nan 0.000 0.451 32 H N -0.786 118.409 119.070 0.209 0.000 3.042 32 H HA 0.353 4.922 4.556 0.022 0.000 0.346 32 H C -1.358 174.121 175.328 0.252 0.000 1.294 32 H CA -1.040 55.247 56.048 0.399 0.000 1.141 32 H CB 1.190 31.188 29.762 0.394 0.000 1.872 32 H HN 0.472 nan 8.280 nan 0.000 0.541 33 Q N 2.295 122.322 119.800 0.378 0.000 2.322 33 Q HA 0.317 4.670 4.340 0.022 0.000 0.256 33 Q C -0.855 175.230 176.000 0.142 0.000 0.960 33 Q CA -0.758 55.155 55.803 0.183 0.000 0.934 33 Q CB 0.778 29.642 28.738 0.211 0.000 1.200 33 Q HN 0.588 nan 8.270 nan 0.000 0.435 34 L N 3.873 125.119 121.223 0.038 0.000 2.426 34 L HA 0.281 4.634 4.340 0.022 0.000 0.271 34 L C -0.028 176.878 176.870 0.061 0.000 1.169 34 L CA 0.265 55.144 54.840 0.065 0.000 0.836 34 L CB 0.435 42.501 42.059 0.010 0.000 1.112 34 L HN 0.514 nan 8.230 nan 0.000 0.465 35 K N 2.938 123.379 120.400 0.068 0.000 2.378 35 K HA 0.378 4.711 4.320 0.022 0.000 0.252 35 K C -1.637 174.986 176.600 0.038 0.000 0.931 35 K CA -1.311 55.006 56.287 0.049 0.000 0.794 35 K CB 1.916 34.449 32.500 0.054 0.000 1.181 35 K HN 0.438 nan 8.250 nan 0.000 0.425 36 P HA -0.037 nan 4.420 nan 0.000 0.255 36 P C 0.825 178.136 177.300 0.018 0.000 1.248 36 P CA 0.324 63.436 63.100 0.021 0.000 0.807 36 P CB 0.434 32.144 31.700 0.016 0.000 1.150 37 S N 0.013 115.723 115.700 0.017 0.000 2.399 37 S HA 0.047 4.530 4.470 0.022 0.000 0.231 37 S C 1.869 176.477 174.600 0.013 0.000 1.022 37 S CA 1.226 59.434 58.200 0.012 0.000 0.983 37 S CB -1.326 61.876 63.200 0.004 0.000 0.803 37 S HN 0.357 nan 8.310 nan 0.000 0.480 38 G N 0.312 109.122 108.800 0.016 0.000 2.179 38 G HA2 -0.240 3.734 3.960 0.022 0.000 0.260 38 G HA3 -0.240 3.734 3.960 0.022 0.000 0.260 38 G C 0.194 175.098 174.900 0.007 0.000 0.977 38 G CA 0.382 45.495 45.100 0.020 0.000 0.641 38 G HN 0.698 nan 8.290 nan 0.000 0.533 39 T N 1.493 116.037 114.554 -0.018 0.000 2.870 39 T HA 0.474 4.837 4.350 0.022 0.000 0.300 39 T C 1.036 175.665 174.700 -0.118 0.000 0.989 39 T CA 0.161 62.225 62.100 -0.060 0.000 1.139 39 T CB 1.034 69.864 68.868 -0.063 0.000 0.920 39 T HN 0.331 nan 8.240 nan 0.000 0.537 40 I N 2.631 123.090 120.570 -0.186 0.000 2.474 40 I HA 0.525 4.708 4.170 0.022 0.000 0.287 40 I C 0.531 176.424 176.117 -0.373 0.000 1.048 40 I CA -0.398 60.702 61.300 -0.335 0.000 1.383 40 I CB 0.828 38.526 38.000 -0.503 0.000 1.412 40 I HN 0.638 nan 8.210 nan 0.000 0.531 41 A N 6.433 128.960 122.820 -0.489 0.000 2.498 41 A HA 0.828 5.161 4.320 0.022 0.000 0.298 41 A C -0.986 176.323 177.584 -0.458 0.000 1.075 41 A CA -0.667 51.089 52.037 -0.469 0.000 0.714 41 A CB 1.794 20.491 19.000 -0.505 0.000 1.299 41 A HN 0.654 nan 8.150 nan 0.000 0.407 42 M N 1.310 120.759 119.600 -0.251 0.000 2.205 42 M HA 0.590 5.084 4.480 0.022 0.000 0.344 42 M C -0.674 175.569 176.300 -0.095 0.000 1.085 42 M CA 0.328 55.545 55.300 -0.139 0.000 1.001 42 M CB 1.449 34.002 32.600 -0.079 0.000 1.626 42 M HN 0.566 nan 8.290 nan 0.000 0.442 43 T N 3.719 118.176 114.554 -0.161 0.000 2.824 43 T HA 0.779 5.143 4.350 0.022 0.000 0.280 43 T C -0.418 174.031 174.700 -0.418 0.000 0.995 43 T CA -0.552 61.354 62.100 -0.323 0.000 1.009 43 T CB 1.089 69.564 68.868 -0.655 0.000 0.955 43 T HN 0.807 nan 8.240 nan 0.000 0.452 44 T N -0.086 114.306 114.554 -0.269 0.000 2.916 44 T HA 0.535 4.898 4.350 0.022 0.000 0.292 44 T C -2.145 172.470 174.700 -0.142 0.000 1.064 44 T CA -2.038 59.939 62.100 -0.205 0.000 1.011 44 T CB 1.792 70.577 68.868 -0.137 0.000 1.152 44 T HN 0.182 nan 8.240 nan 0.000 0.510 45 P HA -0.095 nan 4.420 nan 0.000 0.221 45 P C 1.078 178.353 177.300 -0.043 0.000 1.145 45 P CA 1.077 64.151 63.100 -0.044 0.000 0.795 45 P CB 0.172 31.866 31.700 -0.011 0.000 0.775 46 E N -0.272 119.898 120.200 -0.050 0.000 2.250 46 E HA 0.062 4.425 4.350 0.022 0.000 0.192 46 E C 0.718 177.287 176.600 -0.051 0.000 0.986 46 E CA 0.300 56.672 56.400 -0.045 0.000 0.849 46 E CB -0.334 29.342 29.700 -0.041 0.000 0.797 46 E HN 0.134 nan 8.360 nan 0.000 0.482 47 V N 0.650 120.525 119.914 -0.065 0.000 2.817 47 V HA 0.367 4.501 4.120 0.022 0.000 0.303 47 V C -1.252 174.799 176.094 -0.072 0.000 1.151 47 V CA -0.659 61.605 62.300 -0.060 0.000 0.929 47 V CB 2.174 33.963 31.823 -0.057 0.000 1.030 47 V HN 0.201 nan 8.190 nan 0.000 0.427 48 S N 4.194 119.862 115.700 -0.052 0.000 2.586 48 S HA 0.532 5.015 4.470 0.022 0.000 0.274 48 S C 0.481 175.080 174.600 -0.001 0.000 1.281 48 S CA 0.583 58.758 58.200 -0.042 0.000 1.035 48 S CB 1.022 64.209 63.200 -0.022 0.000 0.962 48 S HN 1.981 nan 8.310 nan 0.000 0.512 49 S N 1.170 116.909 115.700 0.066 0.000 3.524 49 S HA -0.120 4.364 4.470 0.022 0.000 0.377 49 S C -0.108 174.480 174.600 -0.020 0.000 0.949 49 S CA 0.391 58.647 58.200 0.094 0.000 1.264 49 S CB -1.908 61.388 63.200 0.160 0.000 0.918 49 S HN 0.711 nan 8.310 nan 0.000 0.517 50 V N 2.465 122.345 119.914 -0.057 0.000 2.427 50 V HA 0.217 4.351 4.120 0.022 0.000 0.268 50 V C -1.611 174.418 176.094 -0.109 0.000 1.046 50 V CA -1.666 60.590 62.300 -0.073 0.000 0.970 50 V CB 0.454 32.236 31.823 -0.069 0.000 1.001 50 V HN 0.208 nan 8.190 nan 0.000 0.476 51 P HA 0.130 nan 4.420 nan 0.000 0.266 51 P C -0.449 176.775 177.300 -0.126 0.000 1.195 51 P CA 0.136 63.162 63.100 -0.123 0.000 0.768 51 P CB 0.398 32.046 31.700 -0.085 0.000 0.838 52 L N 5.398 126.517 121.223 -0.173 0.000 2.506 52 L HA 0.282 4.635 4.340 0.022 0.000 0.247 52 L C -1.629 175.148 176.870 -0.154 0.000 1.141 52 L CA -1.560 53.174 54.840 -0.177 0.000 0.973 52 L CB 1.309 43.183 42.059 -0.308 0.000 1.319 52 L HN 0.261 nan 8.230 nan 0.000 0.455 53 P HA -0.047 nan 4.420 nan 0.000 0.225 53 P C 1.248 178.511 177.300 -0.062 0.000 1.148 53 P CA 0.855 63.911 63.100 -0.073 0.000 0.779 53 P CB 0.427 32.100 31.700 -0.046 0.000 0.780 54 S N -1.150 114.512 115.700 -0.063 0.000 2.524 54 S HA 0.057 4.540 4.470 0.022 0.000 0.216 54 S C 1.486 176.056 174.600 -0.051 0.000 0.987 54 S CA -0.070 58.108 58.200 -0.038 0.000 0.909 54 S CB -0.592 62.599 63.200 -0.016 0.000 0.781 54 S HN 0.045 nan 8.310 nan 0.000 0.521 55 L N 2.464 123.612 121.223 -0.126 0.000 2.109 55 L HA 0.179 4.532 4.340 0.022 0.000 0.207 55 L C 2.242 179.056 176.870 -0.093 0.000 1.086 55 L CA 1.567 56.304 54.840 -0.172 0.000 0.760 55 L CB -0.512 41.312 42.059 -0.392 0.000 0.910 55 L HN 0.134 nan 8.230 nan 0.000 0.437 56 R N -0.712 119.736 120.500 -0.087 0.000 2.081 56 R HA -0.130 4.223 4.340 0.022 0.000 0.235 56 R C 2.095 178.362 176.300 -0.055 0.000 1.131 56 R CA 1.482 57.573 56.100 -0.015 0.000 0.960 56 R CB -0.718 29.604 30.300 0.036 0.000 0.856 56 R HN 0.501 nan 8.270 nan 0.000 0.436 57 G N -0.179 108.592 108.800 -0.048 0.000 2.422 57 G HA2 -0.278 3.695 3.960 0.022 0.000 0.218 57 G HA3 -0.278 3.695 3.960 0.022 0.000 0.218 57 G C 1.276 176.126 174.900 -0.083 0.000 1.140 57 G CA 0.379 45.429 45.100 -0.083 0.000 0.775 57 G HN 0.405 nan 8.290 nan 0.000 0.545 58 F N 1.114 120.965 119.950 -0.166 0.000 2.075 58 F HA -0.001 4.539 4.527 0.023 0.000 0.297 58 F C 2.510 178.163 175.800 -0.245 0.000 1.113 58 F CA 1.245 59.145 58.000 -0.167 0.000 1.218 58 F CB -0.023 38.886 39.000 -0.151 0.000 0.984 58 F HN 0.069 nan 8.300 nan 0.000 0.472 59 I N 0.550 120.977 120.570 -0.238 0.000 2.208 59 I HA -0.344 3.839 4.170 0.022 0.000 0.245 59 I C 2.509 178.316 176.117 -0.517 0.000 1.097 59 I CA 1.719 62.816 61.300 -0.339 0.000 1.363 59 I CB -0.651 37.298 38.000 -0.085 0.000 1.051 59 I HN 0.157 nan 8.210 nan 0.000 0.413 60 K N 1.647 121.595 120.400 -0.754 0.000 2.020 60 K HA -0.289 4.044 4.320 0.022 0.000 0.212 60 K C 2.289 178.527 176.600 -0.604 0.000 1.050 60 K CA 1.905 57.465 56.287 -1.211 0.000 0.929 60 K CB -0.164 31.669 32.500 -1.111 0.000 0.714 60 K HN 0.129 nan 8.250 nan 0.000 0.443 61 K N 0.060 120.207 120.400 -0.423 0.000 2.032 61 K HA -0.169 4.164 4.320 0.022 0.000 0.209 61 K C 1.841 178.284 176.600 -0.262 0.000 1.048 61 K CA 1.681 57.804 56.287 -0.273 0.000 0.927 61 K CB 0.069 32.446 32.500 -0.205 0.000 0.712 61 K HN 0.176 nan 8.250 nan 0.000 0.441 62 E N 0.185 120.141 120.200 -0.407 0.000 2.112 62 E HA -0.016 4.347 4.350 0.022 0.000 0.190 62 E C 0.691 177.183 176.600 -0.179 0.000 0.979 62 E CA 0.724 56.925 56.400 -0.331 0.000 0.814 62 E CB 0.260 29.527 29.700 -0.723 0.000 0.762 62 E HN 0.292 nan 8.360 nan 0.000 0.460 63 L N 1.608 122.701 121.223 -0.217 0.000 2.892 63 L HA 0.221 4.574 4.340 0.022 0.000 0.251 63 L C -0.070 176.772 176.870 -0.047 0.000 1.339 63 L CA -0.360 54.420 54.840 -0.100 0.000 0.900 63 L CB 0.661 42.667 42.059 -0.089 0.000 1.246 63 L HN -0.034 nan 8.230 nan 0.000 0.524 72 P HA 0.082 nan 4.420 nan 0.000 0.261 72 P C -0.585 176.786 177.300 0.118 0.000 1.183 72 P CA -0.126 63.022 63.100 0.080 0.000 0.761 72 P CB 0.069 31.794 31.700 0.041 0.000 0.785 73 F N 4.836 124.783 119.950 -0.005 0.000 2.438 73 F HA 0.334 4.874 4.527 0.022 0.000 0.356 73 F C -0.495 175.302 175.800 -0.004 0.000 1.099 73 F CA -0.411 57.584 58.000 -0.008 0.000 1.185 73 F CB 0.585 39.576 39.000 -0.015 0.000 1.115 73 F HN 0.045 nan 8.300 nan 0.000 0.526 74 V N 7.315 126.821 119.914 -0.679 0.000 2.540 74 V HA 0.294 4.428 4.120 0.022 0.000 0.302 74 V C -0.666 174.960 176.094 -0.780 0.000 1.035 74 V CA -1.031 60.930 62.300 -0.566 0.000 0.873 74 V CB 1.574 33.249 31.823 -0.246 0.000 0.992 74 V HN 0.478 nan 8.190 nan 0.000 0.428 75 L N 4.423 125.305 121.223 -0.568 0.000 2.325 75 L HA 0.385 4.739 4.340 0.022 0.000 0.284 75 L C 0.178 176.983 176.870 -0.108 0.000 1.089 75 L CA 0.064 54.710 54.840 -0.323 0.000 0.836 75 L CB 0.321 42.242 42.059 -0.230 0.000 1.184 75 L HN 0.585 nan 8.230 nan 0.000 0.444 76 D N 4.424 124.772 120.400 -0.088 0.000 2.317 76 D HA 0.101 4.754 4.640 0.022 0.000 0.252 76 D C 0.157 176.425 176.300 -0.055 0.000 1.174 76 D CA -0.063 53.903 54.000 -0.056 0.000 0.866 76 D CB 0.956 41.725 40.800 -0.053 0.000 1.127 76 D HN 0.453 nan 8.370 nan 0.000 0.467 77 E N 0.585 120.729 120.200 -0.093 0.000 2.259 77 E HA 0.204 4.567 4.350 0.022 0.000 0.281 77 E C -0.052 176.434 176.600 -0.191 0.000 1.037 77 E CA -0.178 56.087 56.400 -0.224 0.000 0.854 77 E CB 0.731 30.315 29.700 -0.193 0.000 1.051 77 E HN 0.315 nan 8.360 nan 0.000 0.409 78 T N 1.208 115.614 114.554 -0.245 0.000 3.327 78 T HA 0.312 4.675 4.350 0.022 0.000 0.373 78 T C -2.434 172.164 174.700 -0.169 0.000 1.589 78 T CA -2.019 59.991 62.100 -0.151 0.000 1.497 78 T CB 0.481 69.296 68.868 -0.089 0.000 1.032 78 T HN 0.166 nan 8.240 nan 0.000 0.640 79 P HA 0.430 nan 4.420 nan 0.000 0.275 79 P C 0.164 177.399 177.300 -0.108 0.000 1.228 79 P CA -0.316 62.695 63.100 -0.149 0.000 0.786 79 P CB 0.697 32.326 31.700 -0.120 0.000 0.927 80 A N 3.405 126.151 122.820 -0.123 0.000 2.406 80 A HA 0.235 4.568 4.320 0.022 0.000 0.243 80 A C 0.568 178.129 177.584 -0.039 0.000 1.082 80 A CA -0.469 51.504 52.037 -0.106 0.000 0.786 80 A CB -0.372 18.510 19.000 -0.197 0.000 1.029 80 A HN 0.592 nan 8.150 nan 0.000 0.495 81 L N 1.711 122.942 121.223 0.014 0.000 2.456 81 L HA 0.064 4.417 4.340 0.022 0.000 0.272 81 L C 0.526 177.499 176.870 0.172 0.000 1.189 81 L CA -0.436 54.450 54.840 0.077 0.000 0.846 81 L CB 0.429 42.547 42.059 0.098 0.000 1.111 81 L HN 0.708 nan 8.230 nan 0.000 0.475 82 Q N 2.298 122.190 119.800 0.153 0.000 2.421 82 Q HA 0.007 4.360 4.340 0.022 0.000 0.255 82 Q C 1.023 177.149 176.000 0.210 0.000 1.013 82 Q CA 0.182 56.112 55.803 0.212 0.000 0.895 82 Q CB 1.111 29.914 28.738 0.109 0.000 1.271 82 Q HN 0.626 nan 8.270 nan 0.000 0.460 83 I N 1.641 122.299 120.570 0.146 0.000 2.264 83 I HA -0.295 3.889 4.170 0.022 0.000 0.248 83 I C 2.093 178.137 176.117 -0.122 0.000 1.111 83 I CA 1.488 62.657 61.300 -0.218 0.000 1.382 83 I CB 0.112 37.671 38.000 -0.735 0.000 1.060 83 I HN 0.681 nan 8.210 nan 0.000 0.418 84 E N -0.007 120.158 120.200 -0.058 0.000 2.418 84 E HA -0.195 4.169 4.350 0.022 0.000 0.197 84 E C 0.872 177.470 176.600 -0.003 0.000 1.026 84 E CA 0.775 57.152 56.400 -0.039 0.000 0.862 84 E CB -0.643 29.040 29.700 -0.028 0.000 0.799 84 E HN 0.556 nan 8.360 nan 0.000 0.518 85 N N 0.702 119.416 118.700 0.024 0.000 2.322 85 N HA 0.168 4.921 4.740 0.022 0.000 0.194 85 N C 0.025 175.573 175.510 0.064 0.000 1.126 85 N CA 0.123 53.199 53.050 0.044 0.000 0.845 85 N CB 0.559 39.077 38.487 0.051 0.000 0.976 85 N HN 0.262 nan 8.380 nan 0.000 0.475 86 I N 0.638 121.240 120.570 0.054 0.000 2.353 86 I HA 0.068 4.252 4.170 0.022 0.000 0.293 86 I C 0.342 176.505 176.117 0.076 0.000 0.992 86 I CA -0.735 60.613 61.300 0.080 0.000 1.268 86 I CB 0.910 38.960 38.000 0.084 0.000 1.387 86 I HN 0.011 nan 8.210 nan 0.000 0.478 87 H N 6.076 125.166 119.070 0.034 0.000 2.580 87 H HA 0.567 5.136 4.556 0.022 0.000 0.322 87 H C -1.318 174.028 175.328 0.031 0.000 1.082 87 H CA -0.257 55.806 56.048 0.025 0.000 1.383 87 H CB 0.947 30.723 29.762 0.024 0.000 1.450 87 H HN 0.273 nan 8.280 nan 0.000 0.505 88 V N 5.404 124.908 119.914 -0.683 0.000 2.623 88 V HA 0.120 4.253 4.120 0.022 0.000 0.304 88 V C -0.410 175.293 176.094 -0.652 0.000 1.054 88 V CA -1.155 60.866 62.300 -0.465 0.000 0.882 88 V CB 1.743 33.444 31.823 -0.204 0.000 1.002 88 V HN 0.882 nan 8.190 nan 0.000 0.424 89 D N 4.883 125.072 120.400 -0.353 0.000 2.449 89 D HA 0.178 4.831 4.640 0.022 0.000 0.236 89 D C -2.210 174.019 176.300 -0.118 0.000 1.149 89 D CA -0.556 53.370 54.000 -0.123 0.000 0.878 89 D CB 0.887 41.708 40.800 0.034 0.000 1.198 89 D HN 0.305 nan 8.370 nan 0.000 0.446 90 P HA 0.075 nan 4.420 nan 0.000 0.266 90 P C -2.310 174.968 177.300 -0.036 0.000 1.193 90 P CA -0.702 62.372 63.100 -0.043 0.000 0.770 90 P CB -0.252 31.444 31.700 -0.006 0.000 0.836 91 P HA 0.141 nan 4.420 nan 0.000 0.272 91 P C -0.274 177.044 177.300 0.028 0.000 1.223 91 P CA -0.112 62.965 63.100 -0.037 0.000 0.784 91 P CB 0.743 32.418 31.700 -0.042 0.000 0.923 92 K N 1.127 121.550 120.400 0.039 0.000 2.230 92 K HA 0.102 4.436 4.320 0.022 0.000 0.253 92 K C 0.433 177.253 176.600 0.368 0.000 1.008 92 K CA 0.067 56.456 56.287 0.170 0.000 0.910 92 K CB 0.193 32.815 32.500 0.202 0.000 0.994 92 K HN 0.461 nan 8.250 nan 0.000 0.495 93 Q N 1.204 121.173 119.800 0.282 0.000 2.337 93 Q HA 0.271 4.624 4.340 0.022 0.000 0.266 93 Q C -1.324 174.735 176.000 0.099 0.000 1.023 93 Q CA -0.497 55.433 55.803 0.211 0.000 0.829 93 Q CB 1.940 30.739 28.738 0.101 0.000 1.306 93 Q HN 0.603 nan 8.270 nan 0.000 0.449 94 Y N 2.830 122.966 120.300 -0.273 0.000 2.513 94 Y HA 0.201 4.764 4.550 0.022 0.000 0.341 94 Y C -2.178 173.559 175.900 -0.271 0.000 1.075 94 Y CA -2.312 55.554 58.100 -0.390 0.000 1.190 94 Y CB 1.272 39.192 38.460 -0.900 0.000 1.111 94 Y HN 0.581 nan 8.280 nan 0.000 0.644 95 P HA -0.268 nan 4.420 nan 0.000 0.215 95 P C 1.410 178.666 177.300 -0.073 0.000 1.157 95 P CA 1.909 65.006 63.100 -0.006 0.000 0.874 95 P CB 0.236 31.951 31.700 0.024 0.000 0.790 96 E N -0.748 119.445 120.200 -0.011 0.000 2.106 96 E HA -0.207 4.156 4.350 0.022 0.000 0.192 96 E C 2.123 178.442 176.600 -0.468 0.000 0.984 96 E CA 1.077 57.421 56.400 -0.094 0.000 0.806 96 E CB -1.440 28.341 29.700 0.136 0.000 0.750 96 E HN 0.302 nan 8.360 nan 0.000 0.458 97 F N 2.356 121.691 119.950 -1.026 0.000 2.084 97 F HA -0.157 4.383 4.527 0.022 0.000 0.296 97 F C 2.309 177.658 175.800 -0.750 0.000 1.111 97 F CA 1.236 58.391 58.000 -1.408 0.000 1.224 97 F CB -0.023 37.887 39.000 -1.816 0.000 0.991 97 F HN -0.199 nan 8.300 nan 0.000 0.471 98 V N 0.976 120.501 119.914 -0.648 0.000 2.407 98 V HA -0.291 3.842 4.120 0.022 0.000 0.248 98 V C 2.433 178.301 176.094 -0.378 0.000 1.055 98 V CA 2.162 64.161 62.300 -0.503 0.000 1.049 98 V CB -0.758 30.917 31.823 -0.245 0.000 0.662 98 V HN 0.301 nan 8.190 nan 0.000 0.455 99 R N -0.586 119.732 120.500 -0.303 0.000 2.115 99 R HA -0.113 4.240 4.340 0.022 0.000 0.230 99 R C 2.411 178.585 176.300 -0.209 0.000 1.111 99 R CA 1.005 56.982 56.100 -0.205 0.000 0.976 99 R CB -0.174 30.044 30.300 -0.137 0.000 0.870 99 R HN 0.446 nan 8.270 nan 0.000 0.445 100 E N 0.576 120.610 120.200 -0.277 0.000 2.051 100 E HA -0.161 4.202 4.350 0.022 0.000 0.192 100 E C 1.930 178.494 176.600 -0.060 0.000 0.991 100 E CA 0.889 57.200 56.400 -0.148 0.000 0.799 100 E CB -0.157 29.443 29.700 -0.167 0.000 0.748 100 E HN 0.106 nan 8.360 nan 0.000 0.449 101 L N 1.349 122.417 121.223 -0.258 0.000 2.043 101 L HA -0.206 4.147 4.340 0.022 0.000 0.212 101 L C 2.005 178.919 176.870 0.073 0.000 1.075 101 L CA 1.744 56.525 54.840 -0.099 0.000 0.752 101 L CB -0.598 41.198 42.059 -0.438 0.000 0.891 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 K N -1.254 119.100 120.400 -0.077 0.000 2.439 102 K HA 0.047 4.380 4.320 0.022 0.000 0.197 102 K C 1.852 178.369 176.600 -0.139 0.000 1.041 102 K CA 0.723 56.969 56.287 -0.068 0.000 0.970 102 K CB -0.096 32.348 32.500 -0.093 0.000 0.773 102 K HN 0.291 nan 8.250 nan 0.000 0.479 103 A N -0.018 122.645 122.820 -0.262 0.000 2.167 103 A HA 0.021 4.355 4.320 0.022 0.000 0.214 103 A C 1.199 178.267 177.584 -0.859 0.000 1.151 103 A CA 0.857 52.542 52.037 -0.586 0.000 0.735 103 A CB -0.111 18.415 19.000 -0.790 0.000 0.802 103 A HN 0.213 nan 8.150 nan 0.000 0.467 104 F N -3.168 116.744 119.950 -0.063 0.000 2.784 104 F HA 0.424 4.965 4.527 0.022 0.000 0.316 104 F C 0.060 175.634 175.800 -0.376 0.000 1.026 104 F CA -0.615 57.263 58.000 -0.203 0.000 1.188 104 F CB 0.365 39.224 39.000 -0.235 0.000 0.999 104 F HN -0.008 nan 8.300 nan 0.000 0.605 105 F N 1.064 121.021 119.950 0.012 0.000 2.492 105 F HA 0.546 5.086 4.527 0.022 0.000 0.327 105 F C 0.092 175.844 175.800 -0.079 0.000 1.079 105 F CA -1.217 56.749 58.000 -0.057 0.000 0.967 105 F CB 1.139 40.088 39.000 -0.085 0.000 1.169 105 F HN -0.384 nan 8.300 nan 0.000 0.472 106 L N 3.963 125.239 121.223 0.090 0.000 2.418 106 L HA 0.222 4.575 4.340 0.022 0.000 0.265 106 L C -1.442 175.460 176.870 0.054 0.000 1.143 106 L CA -1.571 53.296 54.840 0.044 0.000 0.809 106 L CB 0.739 42.820 42.059 0.036 0.000 1.124 106 L HN 0.424 nan 8.230 nan 0.000 0.456 107 P HA -0.215 nan 4.420 nan 0.000 0.216 107 P C 0.887 178.208 177.300 0.036 0.000 1.150 107 P CA 1.242 64.354 63.100 0.020 0.000 0.843 107 P CB 0.044 31.751 31.700 0.013 0.000 0.787 108 D N -0.526 119.908 120.400 0.057 0.000 2.348 108 D HA -0.164 4.489 4.640 0.022 0.000 0.216 108 D C 1.409 177.768 176.300 0.098 0.000 0.970 108 D CA 1.010 55.061 54.000 0.085 0.000 0.889 108 D CB -0.683 40.181 40.800 0.106 0.000 0.912 108 D HN 0.257 nan 8.370 nan 0.000 0.524 109 Q N -0.426 119.414 119.800 0.067 0.000 2.403 109 Q HA 0.236 4.589 4.340 0.022 0.000 0.203 109 Q C 0.071 176.057 176.000 -0.024 0.000 0.932 109 Q CA 0.206 56.033 55.803 0.041 0.000 0.945 109 Q CB 0.685 29.447 28.738 0.040 0.000 1.045 109 Q HN 0.334 nan 8.270 nan 0.000 0.511 110 L N 1.551 122.758 121.223 -0.027 0.000 2.325 110 L HA 0.491 4.845 4.340 0.022 0.000 0.281 110 L C -0.544 176.293 176.870 -0.055 0.000 1.004 110 L CA -0.777 54.016 54.840 -0.079 0.000 0.823 110 L CB 1.177 43.185 42.059 -0.086 0.000 1.236 110 L HN -0.182 nan 8.230 nan 0.000 0.415 111 K N 2.574 122.916 120.400 -0.097 0.000 2.427 111 K HA 0.421 4.755 4.320 0.022 0.000 0.252 111 K C -0.780 175.745 176.600 -0.126 0.000 0.931 111 K CA -0.590 55.642 56.287 -0.092 0.000 0.793 111 K CB 2.899 35.331 32.500 -0.114 0.000 1.211 111 K HN 0.654 nan 8.250 nan 0.000 0.426 112 D N -0.340 120.010 120.400 -0.084 0.000 2.672 112 D HA -0.027 4.626 4.640 0.022 0.000 0.287 112 D C -0.372 175.885 176.300 -0.072 0.000 1.559 112 D CA -0.260 53.687 54.000 -0.088 0.000 0.796 112 D CB 0.138 40.909 40.800 -0.048 0.000 1.181 112 D HN 0.480 nan 8.370 nan 0.000 0.458 113 D N 0.358 120.722 120.400 -0.061 0.000 2.398 113 D HA 0.023 4.676 4.640 0.022 0.000 0.247 113 D C 1.017 177.275 176.300 -0.069 0.000 1.227 113 D CA -0.617 53.353 54.000 -0.050 0.000 0.980 113 D CB 2.165 42.951 40.800 -0.022 0.000 1.106 113 D HN -0.088 nan 8.370 nan 0.000 0.493 114 K N -0.736 119.617 120.400 -0.078 0.000 2.063 114 K HA -0.192 4.141 4.320 0.022 0.000 0.208 114 K C 2.133 178.671 176.600 -0.104 0.000 1.048 114 K CA 0.836 57.063 56.287 -0.101 0.000 0.928 114 K CB -0.226 32.200 32.500 -0.123 0.000 0.713 114 K HN 0.361 nan 8.250 nan 0.000 0.442 115 L N 0.835 121.999 121.223 -0.098 0.000 2.017 115 L HA -0.117 4.236 4.340 0.022 0.000 0.208 115 L C 2.212 179.108 176.870 0.043 0.000 1.073 115 L CA 2.130 56.926 54.840 -0.074 0.000 0.745 115 L CB -0.738 41.310 42.059 -0.019 0.000 0.894 115 L HN 0.198 nan 8.230 nan 0.000 0.432 116 A N -0.293 122.529 122.820 0.003 0.000 1.883 116 A HA -0.252 4.081 4.320 0.022 0.000 0.217 116 A C 2.414 179.944 177.584 -0.091 0.000 1.186 116 A CA 2.069 53.965 52.037 -0.236 0.000 0.624 116 A CB -0.609 18.171 19.000 -0.367 0.000 0.822 116 A HN 0.537 nan 8.150 nan 0.000 0.444 117 R N -0.685 119.762 120.500 -0.088 0.000 2.073 117 R HA -0.043 4.310 4.340 0.022 0.000 0.234 117 R C 2.076 178.381 176.300 0.009 0.000 1.134 117 R CA 1.637 57.695 56.100 -0.070 0.000 0.952 117 R CB -0.523 29.718 30.300 -0.097 0.000 0.850 117 R HN 0.577 nan 8.270 nan 0.000 0.433 118 I N 0.685 121.284 120.570 0.048 0.000 2.179 118 I HA -0.254 3.930 4.170 0.022 0.000 0.242 118 I C 2.414 178.682 176.117 0.252 0.000 1.088 118 I CA 1.739 63.144 61.300 0.174 0.000 1.357 118 I CB -0.596 37.517 38.000 0.187 0.000 1.051 118 I HN 0.330 nan 8.210 nan 0.000 0.409 119 T N -2.875 111.801 114.554 0.202 0.000 3.098 119 T HA -0.149 4.215 4.350 0.022 0.000 0.266 119 T C 0.948 175.561 174.700 -0.145 0.000 1.145 119 T CA 1.097 63.272 62.100 0.124 0.000 1.092 119 T CB -0.521 68.443 68.868 0.160 0.000 0.908 119 T HN 0.417 nan 8.240 nan 0.000 0.526 120 H N -0.516 118.542 119.070 -0.021 0.000 2.512 120 H HA 0.407 4.976 4.556 0.022 0.000 0.276 120 H C 1.366 176.636 175.328 -0.096 0.000 1.126 120 H CA -0.076 55.932 56.048 -0.067 0.000 1.060 120 H CB 0.693 30.374 29.762 -0.135 0.000 1.646 120 H HN 0.276 nan 8.280 nan 0.000 0.571 121 T N -0.940 113.583 114.554 -0.051 0.000 3.056 121 T HA 0.193 4.557 4.350 0.022 0.000 0.243 121 T C 0.073 174.561 174.700 -0.354 0.000 0.995 121 T CA 0.318 62.239 62.100 -0.299 0.000 1.091 121 T CB 0.378 68.904 68.868 -0.570 0.000 0.990 121 T HN 0.014 nan 8.240 nan 0.000 0.464 122 F N 1.060 121.029 119.950 0.031 0.000 2.480 122 F HA 0.659 5.199 4.527 0.022 0.000 0.329 122 F C 1.152 176.970 175.800 0.030 0.000 1.091 122 F CA -1.175 56.847 58.000 0.037 0.000 0.972 122 F CB 1.365 40.397 39.000 0.053 0.000 1.150 122 F HN 0.108 nan 8.300 nan 0.000 0.467 123 G N 1.335 110.281 108.800 0.242 0.000 2.666 123 G HA2 0.273 4.246 3.960 0.022 0.000 0.207 123 G HA3 0.273 4.246 3.960 0.022 0.000 0.207 123 G C 0.115 175.126 174.900 0.185 0.000 1.481 123 G CA -0.464 44.744 45.100 0.180 0.000 1.071 123 G HN 0.441 nan 8.290 nan 0.000 0.572 124 K N 0.469 120.981 120.400 0.186 0.000 2.758 124 K HA 0.213 4.547 4.320 0.022 0.000 0.208 124 K C 0.707 177.393 176.600 0.143 0.000 1.091 124 K CA -0.223 56.181 56.287 0.194 0.000 1.059 124 K CB 0.544 33.254 32.500 0.350 0.000 0.801 124 K HN 0.460 nan 8.250 nan 0.000 0.470 125 S N -0.094 115.672 115.700 0.112 0.000 2.614 125 S HA 0.136 4.619 4.470 0.022 0.000 0.265 125 S C 1.392 176.003 174.600 0.018 0.000 1.303 125 S CA -0.652 57.591 58.200 0.071 0.000 1.000 125 S CB 1.078 64.322 63.200 0.074 0.000 0.935 125 S HN 0.147 nan 8.310 nan 0.000 0.551 126 L N 1.237 122.448 121.223 -0.021 0.000 2.013 126 L HA -0.081 4.272 4.340 0.022 0.000 0.212 126 L C 2.787 179.571 176.870 -0.143 0.000 1.073 126 L CA 2.061 56.840 54.840 -0.103 0.000 0.753 126 L CB -0.956 41.014 42.059 -0.149 0.000 0.890 126 L HN 0.941 nan 8.230 nan 0.000 0.432 127 R N -0.705 119.744 120.500 -0.085 0.000 2.081 127 R HA -0.176 4.177 4.340 0.022 0.000 0.235 127 R C 1.899 178.189 176.300 -0.017 0.000 1.131 127 R CA 1.795 57.864 56.100 -0.051 0.000 0.960 127 R CB -0.375 29.937 30.300 0.020 0.000 0.856 127 R HN 0.465 nan 8.270 nan 0.000 0.436 128 D N 0.860 121.276 120.400 0.027 0.000 2.087 128 D HA -0.197 4.456 4.640 0.022 0.000 0.192 128 D C 2.058 178.228 176.300 -0.218 0.000 0.993 128 D CA 1.387 55.407 54.000 0.033 0.000 0.828 128 D CB -0.365 40.513 40.800 0.130 0.000 0.968 128 D HN 0.276 nan 8.370 nan 0.000 0.448 129 L N 0.550 121.679 121.223 -0.156 0.000 2.042 129 L HA -0.168 4.186 4.340 0.022 0.000 0.210 129 L C 2.501 179.242 176.870 -0.216 0.000 1.076 129 L CA 0.574 55.295 54.840 -0.198 0.000 0.749 129 L CB -0.388 41.596 42.059 -0.125 0.000 0.893 129 L HN 0.060 nan 8.230 nan 0.000 0.432 130 I N 0.173 120.629 120.570 -0.189 0.000 2.163 130 I HA -0.272 3.911 4.170 0.022 0.000 0.243 130 I C 2.758 178.800 176.117 -0.125 0.000 1.085 130 I CA 1.620 62.826 61.300 -0.158 0.000 1.347 130 I CB -1.032 36.858 38.000 -0.184 0.000 1.044 130 I HN 0.291 nan 8.210 nan 0.000 0.408 131 R N -0.192 120.224 120.500 -0.140 0.000 2.075 131 R HA -0.108 4.245 4.340 0.022 0.000 0.232 131 R C 2.344 178.507 176.300 -0.227 0.000 1.126 131 R CA 1.113 57.152 56.100 -0.103 0.000 0.963 131 R CB -0.610 29.715 30.300 0.041 0.000 0.858 131 R HN 0.229 nan 8.270 nan 0.000 0.435 132 V N 1.314 120.899 119.914 -0.548 0.000 2.427 132 V HA -0.210 3.924 4.120 0.022 0.000 0.248 132 V C 1.946 177.945 176.094 -0.159 0.000 1.051 132 V CA 1.617 63.625 62.300 -0.487 0.000 1.048 132 V CB -0.257 31.125 31.823 -0.736 0.000 0.666 132 V HN 0.263 nan 8.190 nan 0.000 0.456 133 R N 0.313 120.700 120.500 -0.188 0.000 2.193 133 R HA -0.013 4.340 4.340 0.022 0.000 0.229 133 R C 1.923 178.195 176.300 -0.046 0.000 1.110 133 R CA 1.870 57.890 56.100 -0.132 0.000 0.988 133 R CB -0.354 29.856 30.300 -0.149 0.000 0.871 133 R HN 0.785 nan 8.270 nan 0.000 0.458 134 I N -4.023 116.532 120.570 -0.025 0.000 3.976 134 I HA 0.408 4.591 4.170 0.022 0.000 0.337 134 I C 0.643 176.793 176.117 0.055 0.000 1.359 134 I CA 0.229 61.540 61.300 0.018 0.000 1.098 134 I CB 0.735 38.748 38.000 0.022 0.000 1.027 134 I HN 0.119 nan 8.210 nan 0.000 0.394 135 G N 2.179 111.024 108.800 0.075 0.000 2.160 135 G HA2 -0.336 3.637 3.960 0.022 0.000 0.244 135 G HA3 -0.336 3.637 3.960 0.022 0.000 0.244 135 G C 0.108 175.095 174.900 0.145 0.000 1.022 135 G CA 0.460 45.635 45.100 0.125 0.000 0.741 135 G HN 0.701 nan 8.290 nan 0.000 0.508 136 Q N 0.138 120.024 119.800 0.143 0.000 2.441 136 Q HA 0.508 4.861 4.340 0.022 0.000 0.234 136 Q C -0.468 175.713 176.000 0.302 0.000 1.078 136 Q CA -0.421 55.489 55.803 0.178 0.000 0.907 136 Q CB 0.701 29.521 28.738 0.138 0.000 1.269 136 Q HN 0.294 nan 8.270 nan 0.000 0.502 137 V N 5.257 125.325 119.914 0.256 0.000 2.380 137 V HA 0.188 4.321 4.120 0.022 0.000 0.272 137 V C 0.174 176.330 176.094 0.103 0.000 1.011 137 V CA -0.542 61.903 62.300 0.242 0.000 0.826 137 V CB 1.108 33.069 31.823 0.230 0.000 1.040 137 V HN 0.739 nan 8.190 nan 0.000 0.441 138 K N 1.328 121.764 120.400 0.060 0.000 2.284 138 K HA 0.262 4.595 4.320 0.022 0.000 0.198 138 K C 0.473 177.060 176.600 -0.021 0.000 1.048 138 K CA 0.504 56.810 56.287 0.033 0.000 0.987 138 K CB 0.346 32.871 32.500 0.041 0.000 0.800 138 K HN 0.493 nan 8.250 nan 0.000 0.486 139 N N 0.944 119.597 118.700 -0.079 0.000 2.752 139 N HA 0.198 4.952 4.740 0.022 0.000 0.260 139 N C -1.461 173.956 175.510 -0.156 0.000 1.562 139 N CA -0.118 52.871 53.050 -0.102 0.000 0.788 139 N CB 1.718 40.152 38.487 -0.088 0.000 1.192 139 N HN 0.025 nan 8.380 nan 0.000 0.503 140 A N 1.964 124.698 122.820 -0.144 0.000 2.322 140 A HA 0.554 4.887 4.320 0.022 0.000 0.269 140 A C -1.926 175.562 177.584 -0.161 0.000 1.094 140 A CA -0.945 50.996 52.037 -0.159 0.000 0.807 140 A CB 0.105 19.028 19.000 -0.128 0.000 1.047 140 A HN 0.200 nan 8.150 nan 0.000 0.487 141 P HA 0.117 nan 4.420 nan 0.000 0.272 141 P C -0.444 176.703 177.300 -0.254 0.000 1.240 141 P CA -0.145 62.833 63.100 -0.204 0.000 0.791 141 P CB 0.750 32.346 31.700 -0.173 0.000 0.978 142 D N -0.442 119.722 120.400 -0.393 0.000 2.271 142 D HA 0.103 4.756 4.640 0.022 0.000 0.206 142 D C 0.390 176.496 176.300 -0.323 0.000 0.967 142 D CA 1.005 54.734 54.000 -0.453 0.000 0.867 142 D CB 0.341 40.580 40.800 -0.935 0.000 0.960 142 D HN 0.133 nan 8.370 nan 0.000 0.509 143 L N 0.414 121.455 121.223 -0.303 0.000 2.505 143 L HA 0.360 4.714 4.340 0.022 0.000 0.259 143 L C -1.973 174.776 176.870 -0.201 0.000 0.952 143 L CA -0.680 54.065 54.840 -0.158 0.000 0.840 143 L CB 2.288 44.369 42.059 0.036 0.000 1.358 143 L HN -0.331 nan 8.230 nan 0.000 0.409 144 I N 4.481 124.899 120.570 -0.253 0.000 2.354 144 I HA 0.594 4.777 4.170 0.022 0.000 0.292 144 I C -0.572 175.390 176.117 -0.257 0.000 0.989 144 I CA -0.424 60.662 61.300 -0.356 0.000 1.188 144 I CB 1.883 39.474 38.000 -0.682 0.000 1.342 144 I HN 0.261 nan 8.210 nan 0.000 0.457 145 V N 7.341 127.120 119.914 -0.225 0.000 2.495 145 V HA 0.457 4.590 4.120 0.022 0.000 0.298 145 V C -0.255 175.757 176.094 -0.136 0.000 1.031 145 V CA -0.640 61.520 62.300 -0.233 0.000 0.871 145 V CB 1.773 33.377 31.823 -0.366 0.000 0.988 145 V HN 0.400 nan 8.190 nan 0.000 0.432 146 L N 7.457 128.639 121.223 -0.069 0.000 2.435 146 L HA 0.413 4.767 4.340 0.022 0.000 0.253 146 L C -2.240 174.682 176.870 0.087 0.000 1.087 146 L CA -1.316 53.554 54.840 0.050 0.000 0.950 146 L CB 1.349 43.486 42.059 0.130 0.000 1.304 146 L HN 0.448 nan 8.230 nan 0.000 0.453 147 P HA 0.040 nan 4.420 nan 0.000 0.272 147 P C -0.116 177.321 177.300 0.227 0.000 1.230 147 P CA 0.094 63.314 63.100 0.200 0.000 0.788 147 P CB 0.882 32.712 31.700 0.217 0.000 0.949 148 H N -1.234 117.896 119.070 0.099 0.000 2.705 148 H HA 0.182 4.752 4.556 0.022 0.000 0.269 148 H C 0.580 175.927 175.328 0.030 0.000 0.998 148 H CA -0.224 55.848 56.048 0.039 0.000 1.193 148 H CB 0.681 30.448 29.762 0.007 0.000 1.485 148 H HN 0.534 nan 8.280 nan 0.000 0.521 149 S N -1.733 114.059 115.700 0.153 0.000 2.587 149 S HA 0.002 4.485 4.470 0.022 0.000 0.269 149 S C 0.223 174.887 174.600 0.108 0.000 1.154 149 S CA -0.855 57.415 58.200 0.117 0.000 0.824 149 S CB 1.880 65.136 63.200 0.094 0.000 1.118 149 S HN 0.294 nan 8.310 nan 0.000 0.462 150 H N 1.115 120.211 119.070 0.044 0.000 2.319 150 H HA -0.101 4.468 4.556 0.022 0.000 0.297 150 H C 1.465 176.811 175.328 0.030 0.000 1.097 150 H CA 2.881 58.953 56.048 0.041 0.000 1.285 150 H CB -0.118 29.668 29.762 0.039 0.000 1.368 150 H HN 0.734 nan 8.280 nan 0.000 0.495 151 E N 0.525 120.764 120.200 0.066 0.000 2.085 151 E HA -0.161 4.202 4.350 0.022 0.000 0.194 151 E C 2.239 178.782 176.600 -0.094 0.000 0.994 151 E CA 1.558 57.949 56.400 -0.015 0.000 0.801 151 E CB -0.122 29.593 29.700 0.025 0.000 0.743 151 E HN 0.670 nan 8.360 nan 0.000 0.453 152 E N -0.094 120.063 120.200 -0.073 0.000 2.150 152 E HA -0.117 4.246 4.350 0.022 0.000 0.193 152 E C 2.018 178.667 176.600 0.081 0.000 0.985 152 E CA 0.966 57.317 56.400 -0.082 0.000 0.814 152 E CB 0.080 29.718 29.700 -0.103 0.000 0.752 152 E HN 0.092 nan 8.360 nan 0.000 0.466 153 V N 1.585 121.505 119.914 0.011 0.000 2.358 153 V HA -0.242 3.891 4.120 0.022 0.000 0.246 153 V C 2.022 178.083 176.094 -0.054 0.000 1.047 153 V CA 1.731 64.030 62.300 -0.001 0.000 1.035 153 V CB -0.447 31.343 31.823 -0.055 0.000 0.658 153 V HN 0.232 nan 8.190 nan 0.000 0.452 154 E N 0.051 120.152 120.200 -0.165 0.000 2.058 154 E HA -0.302 4.061 4.350 0.022 0.000 0.194 154 E C 2.389 178.948 176.600 -0.068 0.000 0.997 154 E CA 1.590 57.906 56.400 -0.140 0.000 0.801 154 E CB -0.215 29.382 29.700 -0.173 0.000 0.746 154 E HN 0.364 nan 8.360 nan 0.000 0.450 155 R N 0.983 121.437 120.500 -0.076 0.000 2.083 155 R HA -0.171 4.182 4.340 0.022 0.000 0.237 155 R C 2.252 178.575 176.300 0.039 0.000 1.137 155 R CA 1.067 57.108 56.100 -0.100 0.000 0.951 155 R CB -0.685 29.485 30.300 -0.218 0.000 0.851 155 R HN 0.148 nan 8.270 nan 0.000 0.434 156 L N -0.151 121.165 121.223 0.155 0.000 2.012 156 L HA -0.113 4.240 4.340 0.022 0.000 0.210 156 L C 2.086 179.035 176.870 0.132 0.000 1.073 156 L CA 1.682 56.614 54.840 0.154 0.000 0.748 156 L CB -0.638 41.487 42.059 0.109 0.000 0.891 156 L HN 0.119 nan 8.230 nan 0.000 0.431 157 V N -0.540 119.425 119.914 0.086 0.000 2.358 157 V HA -0.305 3.828 4.120 0.022 0.000 0.246 157 V C 2.548 178.708 176.094 0.110 0.000 1.047 157 V CA 1.830 64.181 62.300 0.084 0.000 1.035 157 V CB -0.641 31.204 31.823 0.036 0.000 0.658 157 V HN 0.546 nan 8.190 nan 0.000 0.452 158 Q N -0.258 119.587 119.800 0.075 0.000 2.045 158 Q HA -0.228 4.126 4.340 0.022 0.000 0.206 158 Q C 2.321 178.430 176.000 0.182 0.000 0.991 158 Q CA 1.909 57.767 55.803 0.092 0.000 0.851 158 Q CB -0.364 28.390 28.738 0.026 0.000 0.911 158 Q HN 0.526 nan 8.270 nan 0.000 0.418 159 L N 0.122 121.468 121.223 0.206 0.000 2.042 159 L HA -0.230 4.123 4.340 0.022 0.000 0.210 159 L C 2.539 179.698 176.870 0.483 0.000 1.076 159 L CA 1.067 56.130 54.840 0.370 0.000 0.749 159 L CB -0.638 41.602 42.059 0.301 0.000 0.893 159 L HN 0.256 nan 8.230 nan 0.000 0.432 160 A N -0.684 122.356 122.820 0.366 0.000 1.902 160 A HA -0.303 4.030 4.320 0.022 0.000 0.217 160 A C 2.100 179.761 177.584 0.130 0.000 1.181 160 A CA 2.008 54.147 52.037 0.170 0.000 0.623 160 A CB -0.844 18.235 19.000 0.132 0.000 0.818 160 A HN 0.554 nan 8.150 nan 0.000 0.443 161 H N -0.200 118.918 119.070 0.079 0.000 2.321 161 H HA -0.103 4.466 4.556 0.022 0.000 0.300 161 H C 2.072 177.418 175.328 0.030 0.000 1.087 161 H CA 2.217 58.291 56.048 0.043 0.000 1.319 161 H CB -0.119 29.661 29.762 0.030 0.000 1.379 161 H HN 0.452 nan 8.280 nan 0.000 0.501 162 K N -0.682 119.749 120.400 0.053 0.000 2.063 162 K HA -0.194 4.139 4.320 0.022 0.000 0.208 162 K C 1.120 177.578 176.600 -0.237 0.000 1.048 162 K CA 1.804 58.025 56.287 -0.110 0.000 0.928 162 K CB -0.160 32.303 32.500 -0.061 0.000 0.713 162 K HN 0.408 nan 8.250 nan 0.000 0.442 163 Y N 0.323 120.600 120.300 -0.039 0.000 2.466 163 Y HA 0.110 4.673 4.550 0.022 0.000 0.272 163 Y C 0.225 176.121 175.900 -0.007 0.000 1.169 163 Y CA -0.123 57.948 58.100 -0.048 0.000 1.285 163 Y CB 0.313 38.630 38.460 -0.238 0.000 1.078 163 Y HN 0.182 nan 8.280 nan 0.000 0.523 164 N N 0.812 119.520 118.700 0.014 0.000 2.708 164 N HA -0.174 4.579 4.740 0.022 0.000 0.255 164 N C -1.552 173.969 175.510 0.018 0.000 1.046 164 N CA 0.372 53.416 53.050 -0.010 0.000 0.715 164 N CB -1.243 37.233 38.487 -0.018 0.000 0.895 164 N HN 0.036 nan 8.380 nan 0.000 0.545 165 V N 1.359 121.238 119.914 -0.058 0.000 2.417 165 V HA 0.387 4.520 4.120 0.022 0.000 0.291 165 V C 0.758 176.833 176.094 -0.032 0.000 1.024 165 V CA -0.944 61.298 62.300 -0.096 0.000 0.861 165 V CB 1.974 33.479 31.823 -0.531 0.000 0.985 165 V HN 0.104 nan 8.190 nan 0.000 0.436 166 V N 6.844 126.758 119.914 -0.001 0.000 2.585 166 V HA 0.197 4.331 4.120 0.022 0.000 0.296 166 V C 0.122 176.215 176.094 -0.002 0.000 1.035 166 V CA 0.294 62.593 62.300 -0.002 0.000 1.084 166 V CB 0.649 32.464 31.823 -0.013 0.000 0.953 166 V HN 0.745 nan 8.190 nan 0.000 0.483 167 I N 3.549 124.128 120.570 0.015 0.000 2.465 167 I HA 0.694 4.877 4.170 0.022 0.000 0.291 167 I C -0.812 175.315 176.117 0.016 0.000 1.014 167 I CA -0.635 60.677 61.300 0.020 0.000 1.093 167 I CB 1.874 39.899 38.000 0.042 0.000 1.267 167 I HN 0.344 nan 8.210 nan 0.000 0.431 168 I N 7.144 127.717 120.570 0.006 0.000 2.439 168 I HA 0.411 4.594 4.170 0.022 0.000 0.283 168 I C -2.417 173.711 176.117 0.019 0.000 1.023 168 I CA -1.927 59.380 61.300 0.012 0.000 1.100 168 I CB 2.228 40.228 38.000 -0.000 0.000 1.238 168 I HN 0.397 nan 8.210 nan 0.000 0.445 169 P HA 0.263 nan 4.420 nan 0.000 0.278 169 P C -1.066 176.253 177.300 0.031 0.000 1.238 169 P CA -0.464 62.651 63.100 0.027 0.000 0.794 169 P CB 1.353 33.065 31.700 0.021 0.000 0.955 170 M N 1.318 120.944 119.600 0.042 0.000 2.457 170 M HA 0.700 5.193 4.480 0.022 0.000 0.300 170 M C -0.252 176.059 176.300 0.019 0.000 1.141 170 M CA -0.310 55.011 55.300 0.036 0.000 0.901 170 M CB 2.320 34.950 32.600 0.050 0.000 1.687 170 M HN 0.339 nan 8.290 nan 0.000 0.449 171 G N 1.405 110.201 108.800 -0.007 0.000 2.766 171 G HA2 0.392 4.365 3.960 0.022 0.000 0.206 171 G HA3 0.392 4.365 3.960 0.022 0.000 0.206 171 G C 0.681 175.561 174.900 -0.033 0.000 2.072 171 G CA 0.182 45.258 45.100 -0.040 0.000 0.798 171 G HN 0.927 nan 8.290 nan 0.000 0.703 172 G N -0.389 108.389 108.800 -0.036 0.000 2.712 172 G HA2 0.350 4.324 3.960 0.022 0.000 0.212 172 G HA3 0.350 4.324 3.960 0.022 0.000 0.212 172 G C 1.315 176.208 174.900 -0.012 0.000 1.142 172 G CA 0.889 45.976 45.100 -0.022 0.000 0.789 172 G HN 1.797 nan 8.290 nan 0.000 0.535 173 G N 0.348 109.155 108.800 0.012 0.000 2.225 173 G HA2 -0.284 3.690 3.960 0.022 0.000 0.267 173 G HA3 -0.284 3.690 3.960 0.022 0.000 0.267 173 G C 1.322 176.277 174.900 0.093 0.000 1.024 173 G CA 1.349 46.468 45.100 0.032 0.000 0.784 173 G HN 1.354 nan 8.290 nan 0.000 0.507 174 S N -0.689 115.098 115.700 0.145 0.000 2.528 174 S HA 0.077 4.560 4.470 0.022 0.000 0.219 174 S C 1.028 175.794 174.600 0.277 0.000 0.985 174 S CA 0.600 58.967 58.200 0.278 0.000 0.914 174 S CB -0.103 63.329 63.200 0.387 0.000 0.776 174 S HN 1.299 nan 8.310 nan 0.000 0.526 175 N N 1.884 120.706 118.700 0.203 0.000 2.374 175 N HA 0.096 4.850 4.740 0.022 0.000 0.241 175 N C 0.556 176.166 175.510 0.167 0.000 1.262 175 N CA 0.234 53.392 53.050 0.180 0.000 0.880 175 N CB 0.075 38.646 38.487 0.140 0.000 1.105 175 N HN 0.529 nan 8.380 nan 0.000 0.438 176 I N -1.752 118.908 120.570 0.150 0.000 3.936 176 I HA 0.214 4.398 4.170 0.022 0.000 0.330 176 I C 0.225 176.406 176.117 0.106 0.000 1.509 176 I CA -0.590 60.788 61.300 0.130 0.000 1.126 176 I CB 0.372 38.449 38.000 0.127 0.000 1.115 176 I HN 0.474 nan 8.210 nan 0.000 0.424 177 V N -2.135 117.839 119.914 0.101 0.000 3.380 177 V HA 0.650 4.783 4.120 0.022 0.000 0.307 177 V C 1.259 177.396 176.094 0.072 0.000 1.434 177 V CA 0.261 62.610 62.300 0.081 0.000 1.075 177 V CB -0.408 31.460 31.823 0.074 0.000 0.954 177 V HN 0.553 nan 8.190 nan 0.000 0.444 178 G N 0.603 109.451 108.800 0.081 0.000 2.147 178 G HA2 -0.191 3.783 3.960 0.022 0.000 0.244 178 G HA3 -0.191 3.783 3.960 0.022 0.000 0.244 178 G C 0.932 175.862 174.900 0.050 0.000 1.005 178 G CA 0.402 45.543 45.100 0.068 0.000 0.713 178 G HN 1.463 nan 8.290 nan 0.000 0.515 179 A N -0.200 122.654 122.820 0.058 0.000 2.121 179 A HA 0.351 4.684 4.320 0.022 0.000 0.218 179 A C 2.196 179.802 177.584 0.037 0.000 1.154 179 A CA 1.799 53.865 52.037 0.048 0.000 0.679 179 A CB -0.294 18.741 19.000 0.059 0.000 0.795 179 A HN 1.579 nan 8.150 nan 0.000 0.458 180 I N -3.572 117.018 120.570 0.033 0.000 3.968 180 I HA 0.279 4.462 4.170 0.022 0.000 0.328 180 I C 0.562 176.669 176.117 -0.017 0.000 1.290 180 I CA -0.148 61.161 61.300 0.015 0.000 1.163 180 I CB 0.125 38.137 38.000 0.021 0.000 1.024 180 I HN 0.148 nan 8.210 nan 0.000 0.413 181 E N 3.824 124.009 120.200 -0.026 0.000 2.257 181 E HA 0.265 4.628 4.350 0.022 0.000 0.278 181 E C -2.124 174.436 176.600 -0.067 0.000 1.049 181 E CA -2.215 54.137 56.400 -0.080 0.000 0.876 181 E CB 0.564 30.214 29.700 -0.084 0.000 1.035 181 E HN 0.150 nan 8.360 nan 0.000 0.419 182 P HA -0.084 nan 4.420 nan 0.000 0.265 182 P C 0.104 177.372 177.300 -0.055 0.000 1.193 182 P CA -0.001 63.058 63.100 -0.069 0.000 0.765 182 P CB 1.004 32.648 31.700 -0.093 0.000 0.823 183 V N 1.259 121.154 119.914 -0.031 0.000 3.174 183 V HA 0.008 4.141 4.120 0.022 0.000 0.254 183 V C 1.089 177.173 176.094 -0.017 0.000 1.120 183 V CA 1.688 63.978 62.300 -0.017 0.000 1.114 183 V CB -0.093 31.729 31.823 -0.001 0.000 0.756 183 V HN 0.774 nan 8.190 nan 0.000 0.467 184 S N 0.197 115.883 115.700 -0.023 0.000 2.671 184 S HA 0.379 4.862 4.470 0.022 0.000 0.277 184 S C -0.386 174.194 174.600 -0.034 0.000 1.165 184 S CA -0.266 57.921 58.200 -0.022 0.000 0.822 184 S CB 1.771 64.964 63.200 -0.012 0.000 1.150 184 S HN 0.302 nan 8.310 nan 0.000 0.479 185 N N -0.406 118.276 118.700 -0.030 0.000 2.351 185 N HA 0.132 4.885 4.740 0.022 0.000 0.254 185 N C 0.296 175.789 175.510 -0.027 0.000 1.241 185 N CA -0.055 52.972 53.050 -0.038 0.000 0.883 185 N CB -0.071 38.393 38.487 -0.038 0.000 1.202 185 N HN 0.772 nan 8.380 nan 0.000 0.512 186 E N 0.628 120.816 120.200 -0.021 0.000 2.047 186 E HA -0.021 4.342 4.350 0.022 0.000 0.191 186 E C 0.397 176.987 176.600 -0.017 0.000 0.987 186 E CA 0.946 57.335 56.400 -0.017 0.000 0.799 186 E CB 0.009 29.701 29.700 -0.014 0.000 0.752 186 E HN 0.258 nan 8.360 nan 0.000 0.449 187 R N -0.240 120.253 120.500 -0.011 0.000 2.720 187 R HA 0.358 4.711 4.340 0.022 0.000 0.272 187 R C -0.835 175.492 176.300 0.044 0.000 0.991 187 R CA -1.104 55.002 56.100 0.011 0.000 1.010 187 R CB 0.916 31.224 30.300 0.013 0.000 1.141 187 R HN 0.043 nan 8.270 nan 0.000 0.494 188 F N 1.266 121.178 119.950 -0.062 0.000 2.608 188 F HA -0.009 4.531 4.527 0.022 0.000 0.380 188 F C 0.412 176.188 175.800 -0.040 0.000 1.083 188 F CA 1.027 59.015 58.000 -0.021 0.000 1.266 188 F CB 0.711 39.759 39.000 0.081 0.000 1.076 188 F HN 0.287 nan 8.300 nan 0.000 0.574 189 T N 5.955 120.223 114.554 -0.477 0.000 2.841 189 T HA 0.623 4.986 4.350 0.022 0.000 0.285 189 T C -1.393 173.109 174.700 -0.331 0.000 0.991 189 T CA -0.700 61.225 62.100 -0.291 0.000 0.966 189 T CB 0.891 69.659 68.868 -0.167 0.000 0.962 189 T HN 0.390 nan 8.240 nan 0.000 0.438 190 V N 4.503 124.338 119.914 -0.131 0.000 2.417 190 V HA 0.583 4.716 4.120 0.022 0.000 0.291 190 V C 0.490 176.542 176.094 -0.071 0.000 1.024 190 V CA -0.844 61.412 62.300 -0.074 0.000 0.861 190 V CB 1.659 33.527 31.823 0.075 0.000 0.985 190 V HN 1.020 nan 8.190 nan 0.000 0.436 191 S N 5.863 121.500 115.700 -0.105 0.000 2.489 191 S HA 0.554 5.038 4.470 0.022 0.000 0.277 191 S C -0.347 174.209 174.600 -0.073 0.000 1.230 191 S CA -0.534 57.626 58.200 -0.067 0.000 1.053 191 S CB 0.090 63.253 63.200 -0.061 0.000 0.955 191 S HN 0.536 nan 8.310 nan 0.000 0.488 192 I N 4.608 125.167 120.570 -0.019 0.000 2.310 192 I HA 0.211 4.395 4.170 0.022 0.000 0.287 192 I C 0.025 176.161 176.117 0.031 0.000 1.073 192 I CA -0.587 60.704 61.300 -0.014 0.000 1.216 192 I CB 0.798 38.797 38.000 -0.000 0.000 1.415 192 I HN 0.538 nan 8.210 nan 0.000 0.480 193 D N 7.309 127.734 120.400 0.042 0.000 2.338 193 D HA 0.108 4.761 4.640 0.022 0.000 0.255 193 D C 0.835 177.191 176.300 0.094 0.000 1.237 193 D CA -0.140 53.933 54.000 0.122 0.000 0.883 193 D CB 1.075 42.004 40.800 0.215 0.000 1.087 193 D HN 0.362 nan 8.370 nan 0.000 0.485 194 M N 3.283 122.925 119.600 0.070 0.000 2.618 194 M HA 0.037 4.530 4.480 0.022 0.000 0.240 194 M C 1.507 177.840 176.300 0.055 0.000 1.123 194 M CA 0.362 55.693 55.300 0.052 0.000 1.060 194 M CB -0.334 32.274 32.600 0.014 0.000 1.535 194 M HN 0.328 nan 8.290 nan 0.000 0.507 195 R N -0.012 120.534 120.500 0.077 0.000 2.316 195 R HA -0.002 4.351 4.340 0.022 0.000 0.202 195 R C 1.782 178.134 176.300 0.085 0.000 1.029 195 R CA 0.523 56.661 56.100 0.063 0.000 1.018 195 R CB -0.004 30.343 30.300 0.078 0.000 0.888 195 R HN 0.401 nan 8.270 nan 0.000 0.471 196 R N -0.132 120.440 120.500 0.122 0.000 2.275 196 R HA 0.117 4.471 4.340 0.022 0.000 0.199 196 R C 0.489 176.817 176.300 0.047 0.000 0.989 196 R CA 0.443 56.602 56.100 0.099 0.000 1.016 196 R CB 0.181 30.578 30.300 0.162 0.000 0.918 196 R HN 0.112 nan 8.270 nan 0.000 0.473 197 M N 2.871 122.506 119.600 0.057 0.000 2.923 197 M HA 0.081 4.574 4.480 0.022 0.000 0.311 197 M C -0.112 176.182 176.300 -0.008 0.000 1.376 197 M CA -0.084 55.235 55.300 0.032 0.000 1.468 197 M CB 0.462 33.093 32.600 0.052 0.000 1.151 197 M HN 0.035 nan 8.290 nan 0.000 0.517 198 N N 0.403 119.089 118.700 -0.023 0.000 2.387 198 N HA 0.141 4.895 4.740 0.022 0.000 0.259 198 N C -0.943 174.538 175.510 -0.048 0.000 1.369 198 N CA -0.450 52.574 53.050 -0.044 0.000 0.867 198 N CB 0.587 39.054 38.487 -0.033 0.000 1.341 198 N HN 0.131 nan 8.380 nan 0.000 0.495 199 K N 0.502 120.876 120.400 -0.043 0.000 2.207 199 K HA 0.395 4.728 4.320 0.022 0.000 0.255 199 K C -0.383 176.184 176.600 -0.055 0.000 0.941 199 K CA -0.841 55.422 56.287 -0.040 0.000 0.825 199 K CB 2.816 35.301 32.500 -0.025 0.000 1.119 199 K HN -0.105 nan 8.250 nan 0.000 0.430 200 V N 4.863 124.745 119.914 -0.053 0.000 2.479 200 V HA 0.025 4.159 4.120 0.022 0.000 0.281 200 V C 1.765 177.824 176.094 -0.059 0.000 1.031 200 V CA 0.114 62.368 62.300 -0.078 0.000 1.038 200 V CB 0.027 31.816 31.823 -0.058 0.000 0.981 200 V HN 0.623 nan 8.190 nan 0.000 0.478 201 L N 5.016 126.171 121.223 -0.113 0.000 2.162 201 L HA 0.202 4.555 4.340 0.022 0.000 0.205 201 L C 0.649 177.593 176.870 0.123 0.000 1.086 201 L CA 0.854 55.681 54.840 -0.021 0.000 0.778 201 L CB 0.058 42.094 42.059 -0.037 0.000 0.928 201 L HN 0.761 nan 8.230 nan 0.000 0.446 202 W N -2.456 118.846 121.300 0.004 0.000 3.153 202 W HA 0.623 5.295 4.660 0.021 0.000 0.316 202 W C -2.056 174.466 176.519 0.004 0.000 1.255 202 W CA -0.897 56.450 57.345 0.003 0.000 1.192 202 W CB 1.100 30.560 29.460 0.001 0.000 1.400 202 W HN -0.534 nan 8.180 nan 0.000 0.568 203 V N 1.921 122.068 119.914 0.389 0.000 2.588 203 V HA 0.246 4.379 4.120 0.022 0.000 0.304 203 V C -0.948 175.372 176.094 0.377 0.000 1.042 203 V CA -0.204 62.267 62.300 0.285 0.000 0.877 203 V CB 1.773 33.666 31.823 0.117 0.000 0.996 203 V HN 0.498 nan 8.190 nan 0.000 0.425 204 D N 3.526 124.162 120.400 0.394 0.000 2.461 204 D HA 0.337 4.990 4.640 0.022 0.000 0.240 204 D C 0.913 177.301 176.300 0.146 0.000 1.094 204 D CA -0.453 53.689 54.000 0.237 0.000 0.868 204 D CB 1.275 42.219 40.800 0.239 0.000 1.062 204 D HN 0.401 nan 8.370 nan 0.000 0.530 205 R N 2.069 122.624 120.500 0.092 0.000 2.189 205 R HA 0.075 4.428 4.340 0.022 0.000 0.218 205 R C 1.819 178.152 176.300 0.057 0.000 1.074 205 R CA 0.595 56.734 56.100 0.064 0.000 0.991 205 R CB 0.509 30.834 30.300 0.042 0.000 0.883 205 R HN 0.331 nan 8.270 nan 0.000 0.457 206 R N 0.205 120.736 120.500 0.051 0.000 2.073 206 R HA -0.045 4.308 4.340 0.022 0.000 0.229 206 R C 1.600 177.932 176.300 0.053 0.000 1.120 206 R CA 0.878 57.003 56.100 0.041 0.000 0.967 206 R CB 0.090 30.405 30.300 0.024 0.000 0.862 206 R HN 0.118 nan 8.270 nan 0.000 0.436 207 E N 0.010 120.251 120.200 0.069 0.000 2.442 207 E HA 0.036 4.399 4.350 0.022 0.000 0.195 207 E C 0.246 176.905 176.600 0.098 0.000 1.030 207 E CA 0.049 56.498 56.400 0.082 0.000 0.869 207 E CB 0.323 30.083 29.700 0.100 0.000 0.857 207 E HN 0.174 nan 8.360 nan 0.000 0.505 208 M N 1.433 121.092 119.600 0.099 0.000 2.350 208 M HA -0.153 4.341 4.480 0.022 0.000 0.190 208 M C -0.323 176.040 176.300 0.104 0.000 0.710 208 M CA 0.956 56.312 55.300 0.094 0.000 0.495 208 M CB -2.655 29.999 32.600 0.090 0.000 1.136 208 M HN 0.107 nan 8.290 nan 0.000 0.901 209 T N -1.762 112.877 114.554 0.143 0.000 2.906 209 T HA 0.948 5.311 4.350 0.022 0.000 0.295 209 T C -0.388 174.361 174.700 0.082 0.000 1.075 209 T CA -0.297 61.882 62.100 0.131 0.000 1.005 209 T CB 2.830 71.830 68.868 0.220 0.000 1.136 209 T HN 0.803 nan 8.240 nan 0.000 0.498 210 A N 0.292 123.032 122.820 -0.132 0.000 2.486 210 A HA 0.724 5.057 4.320 0.022 0.000 0.300 210 A C -0.558 176.606 177.584 -0.701 0.000 1.048 210 A CA -0.886 50.921 52.037 -0.382 0.000 0.696 210 A CB 1.414 20.303 19.000 -0.185 0.000 1.278 210 A HN 1.243 nan 8.150 nan 0.000 0.405 211 C N 3.188 121.734 119.300 -1.257 0.000 2.273 211 C HA 0.801 5.274 4.460 0.022 0.000 0.328 211 C C -0.569 174.084 174.990 -0.561 0.000 1.275 211 C CA -0.380 58.009 59.018 -1.048 0.000 1.704 211 C CB -1.799 24.946 27.740 -1.658 0.000 2.326 211 C HN 0.564 nan 8.230 nan 0.000 0.517 212 I N 5.872 126.254 120.570 -0.314 0.000 2.498 212 I HA 0.297 4.480 4.170 0.022 0.000 0.290 212 I C -0.213 175.830 176.117 -0.122 0.000 1.032 212 I CA -0.351 60.837 61.300 -0.187 0.000 1.073 212 I CB 1.830 39.746 38.000 -0.140 0.000 1.251 212 I HN 0.574 nan 8.210 nan 0.000 0.426 213 Q N 3.711 123.457 119.800 -0.090 0.000 2.289 213 Q HA 0.069 4.422 4.340 0.022 0.000 0.273 213 Q C 1.120 177.073 176.000 -0.078 0.000 1.029 213 Q CA -0.186 55.585 55.803 -0.053 0.000 0.896 213 Q CB 1.706 30.427 28.738 -0.028 0.000 1.182 213 Q HN 0.743 nan 8.270 nan 0.000 0.385 214 V N 0.458 120.329 119.914 -0.072 0.000 3.461 214 V HA 0.092 4.226 4.120 0.022 0.000 0.267 214 V C 1.358 177.361 176.094 -0.152 0.000 1.186 214 V CA 1.374 63.600 62.300 -0.124 0.000 1.154 214 V CB -0.289 31.463 31.823 -0.118 0.000 0.802 214 V HN 0.861 nan 8.190 nan 0.000 0.474 215 G N 0.383 109.124 108.800 -0.099 0.000 2.679 215 G HA2 0.022 3.995 3.960 0.022 0.000 0.212 215 G HA3 0.022 3.995 3.960 0.022 0.000 0.212 215 G C 0.704 175.526 174.900 -0.130 0.000 1.137 215 G CA 0.202 45.247 45.100 -0.092 0.000 0.787 215 G HN 0.583 nan 8.290 nan 0.000 0.534 216 I N 1.932 122.406 120.570 -0.160 0.000 2.710 216 I HA 0.090 4.273 4.170 0.022 0.000 0.286 216 I C 0.462 176.410 176.117 -0.281 0.000 1.181 216 I CA -0.548 60.645 61.300 -0.178 0.000 1.430 216 I CB 0.628 38.533 38.000 -0.157 0.000 1.367 216 I HN -0.042 nan 8.210 nan 0.000 0.577 217 M N 6.042 125.489 119.600 -0.255 0.000 2.255 217 M HA 0.189 4.683 4.480 0.022 0.000 0.336 217 M C 1.447 177.501 176.300 -0.409 0.000 1.135 217 M CA -0.003 55.093 55.300 -0.341 0.000 1.145 217 M CB 0.475 32.906 32.600 -0.283 0.000 1.473 217 M HN 0.797 nan 8.290 nan 0.000 0.462 218 G N 2.462 110.929 108.800 -0.555 0.000 2.599 218 G HA2 -0.199 3.774 3.960 0.022 0.000 0.219 218 G HA3 -0.199 3.774 3.960 0.022 0.000 0.219 218 G C -1.181 173.322 174.900 -0.662 0.000 1.193 218 G CA 0.920 45.571 45.100 -0.748 0.000 0.778 218 G HN 0.546 nan 8.290 nan 0.000 0.589 219 P HA 0.005 nan 4.420 nan 0.000 0.218 219 P C 1.508 178.765 177.300 -0.072 0.000 1.149 219 P CA 1.461 64.454 63.100 -0.178 0.000 0.817 219 P CB 0.096 31.673 31.700 -0.206 0.000 0.785 220 E N -0.082 120.035 120.200 -0.138 0.000 2.106 220 E HA -0.149 4.214 4.350 0.022 0.000 0.192 220 E C 1.868 178.443 176.600 -0.042 0.000 0.984 220 E CA 0.774 57.126 56.400 -0.081 0.000 0.806 220 E CB -1.177 28.461 29.700 -0.103 0.000 0.750 220 E HN 0.100 nan 8.360 nan 0.000 0.458 221 L N 0.361 121.554 121.223 -0.051 0.000 1.989 221 L HA -0.195 4.158 4.340 0.022 0.000 0.211 221 L C 2.074 178.991 176.870 0.078 0.000 1.071 221 L CA 1.771 56.615 54.840 0.007 0.000 0.749 221 L CB -0.267 41.807 42.059 0.025 0.000 0.890 221 L HN 0.116 nan 8.230 nan 0.000 0.431 222 E N 0.153 120.448 120.200 0.158 0.000 2.106 222 E HA -0.272 4.091 4.350 0.022 0.000 0.192 222 E C 2.026 178.701 176.600 0.125 0.000 0.984 222 E CA 1.218 57.726 56.400 0.180 0.000 0.806 222 E CB -0.178 29.697 29.700 0.291 0.000 0.750 222 E HN 0.523 nan 8.360 nan 0.000 0.458 223 K N 0.634 121.084 120.400 0.083 0.000 2.002 223 K HA -0.182 4.152 4.320 0.022 0.000 0.209 223 K C 2.098 178.740 176.600 0.070 0.000 1.048 223 K CA 1.260 57.577 56.287 0.049 0.000 0.930 223 K CB 0.145 32.651 32.500 0.010 0.000 0.714 223 K HN -0.050 nan 8.250 nan 0.000 0.438 224 Q N 0.635 120.461 119.800 0.044 0.000 2.119 224 Q HA -0.112 4.241 4.340 0.022 0.000 0.201 224 Q C 2.297 178.323 176.000 0.044 0.000 0.972 224 Q CA 1.163 56.987 55.803 0.035 0.000 0.847 224 Q CB -0.205 28.537 28.738 0.007 0.000 0.903 224 Q HN 0.412 nan 8.270 nan 0.000 0.433 225 L N 0.043 121.293 121.223 0.045 0.000 2.046 225 L HA -0.191 4.162 4.340 0.022 0.000 0.208 225 L C 2.636 179.529 176.870 0.038 0.000 1.077 225 L CA 1.158 56.013 54.840 0.025 0.000 0.747 225 L CB -0.656 41.407 42.059 0.006 0.000 0.896 225 L HN 0.363 nan 8.230 nan 0.000 0.432 226 H N 1.327 120.392 119.070 -0.009 0.000 2.387 226 H HA -0.172 4.397 4.556 0.021 0.000 0.299 226 H C 2.041 177.371 175.328 0.002 0.000 1.099 226 H CA 1.557 57.602 56.048 -0.005 0.000 1.315 226 H CB 0.243 30.009 29.762 0.006 0.000 1.380 226 H HN 0.292 nan 8.280 nan 0.000 0.513 227 K N 0.038 120.522 120.400 0.139 0.000 2.211 227 K HA -0.130 4.203 4.320 0.022 0.000 0.204 227 K C 1.628 178.238 176.600 0.015 0.000 1.047 227 K CA 1.065 57.401 56.287 0.083 0.000 0.935 227 K CB 0.093 32.634 32.500 0.067 0.000 0.728 227 K HN 0.450 nan 8.250 nan 0.000 0.452 228 Q N -0.622 119.176 119.800 -0.003 0.000 2.220 228 Q HA 0.092 4.445 4.340 0.022 0.000 0.205 228 Q C 0.555 176.527 176.000 -0.046 0.000 0.865 228 Q CA 0.406 56.203 55.803 -0.010 0.000 0.960 228 Q CB 1.438 30.184 28.738 0.013 0.000 1.097 228 Q HN 0.520 nan 8.270 nan 0.000 0.493 229 G N 1.090 109.820 108.800 -0.116 0.000 2.136 229 G HA2 -0.263 3.711 3.960 0.022 0.000 0.242 229 G HA3 -0.263 3.711 3.960 0.022 0.000 0.242 229 G C 0.240 175.053 174.900 -0.144 0.000 0.989 229 G CA 0.464 45.465 45.100 -0.164 0.000 0.682 229 G HN 0.377 nan 8.290 nan 0.000 0.522 230 V N -3.804 116.029 119.914 -0.134 0.000 3.158 230 V HA 0.992 5.125 4.120 0.022 0.000 0.311 230 V C -0.112 175.869 176.094 -0.187 0.000 1.181 230 V CA -0.110 62.100 62.300 -0.149 0.000 1.054 230 V CB 1.923 33.681 31.823 -0.109 0.000 1.085 230 V HN 1.340 nan 8.190 nan 0.000 0.446 231 S N -0.302 115.169 115.700 -0.382 0.000 2.556 231 S HA 0.652 5.135 4.470 0.022 0.000 0.271 231 S C -0.228 174.039 174.600 -0.555 0.000 1.135 231 S CA -0.060 57.896 58.200 -0.407 0.000 0.858 231 S CB 1.861 64.838 63.200 -0.373 0.000 1.114 231 S HN 1.241 nan 8.310 nan 0.000 0.468 232 L N 4.240 125.334 121.223 -0.214 0.000 2.189 232 L HA 0.561 4.915 4.340 0.022 0.000 0.199 232 L C 1.610 178.456 176.870 -0.040 0.000 1.074 232 L CA 2.247 57.040 54.840 -0.079 0.000 0.783 232 L CB -0.658 41.464 42.059 0.105 0.000 0.955 232 L HN 1.281 nan 8.230 nan 0.000 0.460 233 G N -1.273 107.522 108.800 -0.008 0.000 2.131 233 G HA2 -0.318 3.656 3.960 0.022 0.000 0.223 233 G HA3 -0.318 3.656 3.960 0.022 0.000 0.223 233 G C -0.058 174.902 174.900 0.102 0.000 0.990 233 G CA 0.327 45.403 45.100 -0.040 0.000 0.671 233 G HN 0.632 nan 8.290 nan 0.000 0.521 234 H N 0.751 119.805 119.070 -0.026 0.000 2.668 234 H HA 0.580 5.149 4.556 0.022 0.000 0.303 234 H C -0.741 174.430 175.328 -0.261 0.000 1.074 234 H CA -0.173 55.771 56.048 -0.173 0.000 1.406 234 H CB 1.339 30.898 29.762 -0.337 0.000 1.442 234 H HN 0.070 nan 8.280 nan 0.000 0.482 235 D N 7.400 127.475 120.400 -0.542 0.000 2.552 235 D HA 0.200 4.853 4.640 0.022 0.000 0.285 235 D C -2.851 173.357 176.300 -0.152 0.000 1.206 235 D CA -2.032 51.789 54.000 -0.298 0.000 0.826 235 D CB 0.816 41.506 40.800 -0.184 0.000 1.179 235 D HN 0.347 nan 8.370 nan 0.000 0.508 236 P HA 0.150 nan 4.420 nan 0.000 0.272 236 P C 0.360 177.856 177.300 0.326 0.000 1.240 236 P CA -0.211 62.927 63.100 0.064 0.000 0.791 236 P CB 1.151 32.832 31.700 -0.031 0.000 0.978 237 D N -0.340 120.252 120.400 0.320 0.000 2.310 237 D HA -0.093 4.560 4.640 0.022 0.000 0.212 237 D C 1.408 177.940 176.300 0.388 0.000 0.965 237 D CA 1.358 55.513 54.000 0.259 0.000 0.879 237 D CB -0.334 40.488 40.800 0.036 0.000 0.921 237 D HN 0.372 nan 8.370 nan 0.000 0.510 238 S N -0.755 115.184 115.700 0.398 0.000 2.597 238 S HA 0.040 4.523 4.470 0.022 0.000 0.224 238 S C 1.535 176.445 174.600 0.517 0.000 0.955 238 S CA -0.666 57.865 58.200 0.552 0.000 0.933 238 S CB -0.628 62.916 63.200 0.573 0.000 0.788 238 S HN 0.180 nan 8.310 nan 0.000 0.488 239 F N 3.179 123.269 119.950 0.234 0.000 2.111 239 F HA -0.224 4.318 4.527 0.024 0.000 0.300 239 F C 1.973 177.775 175.800 0.002 0.000 1.088 239 F CA 2.084 60.174 58.000 0.151 0.000 1.243 239 F CB -0.353 38.630 39.000 -0.028 0.000 0.996 239 F HN 0.291 nan 8.300 nan 0.000 0.483 240 E N -1.383 118.657 120.200 -0.266 0.000 2.208 240 E HA -0.139 4.225 4.350 0.022 0.000 0.193 240 E C 0.514 176.509 176.600 -1.008 0.000 0.988 240 E CA 0.871 56.822 56.400 -0.749 0.000 0.828 240 E CB -0.165 29.073 29.700 -0.770 0.000 0.763 240 E HN 0.462 nan 8.360 nan 0.000 0.478 241 F N -0.021 119.868 119.950 -0.102 0.000 2.790 241 F HA 0.191 4.731 4.527 0.022 0.000 0.371 241 F C -0.033 175.691 175.800 -0.126 0.000 1.293 241 F CA -0.569 57.283 58.000 -0.247 0.000 1.205 241 F CB 0.789 39.403 39.000 -0.645 0.000 1.047 241 F HN -0.187 nan 8.300 nan 0.000 0.510 242 S N -1.197 114.530 115.700 0.045 0.000 2.667 242 S HA 0.889 5.372 4.470 0.022 0.000 0.292 242 S C -0.297 174.133 174.600 -0.284 0.000 1.126 242 S CA -0.618 57.617 58.200 0.057 0.000 0.881 242 S CB 2.296 65.746 63.200 0.418 0.000 1.132 242 S HN 0.092 nan 8.310 nan 0.000 0.492 243 T N -1.343 112.898 114.554 -0.521 0.000 2.924 243 T HA 0.564 4.927 4.350 0.022 0.000 0.291 243 T C 0.802 174.708 174.700 -1.323 0.000 1.045 243 T CA -0.786 60.859 62.100 -0.759 0.000 1.015 243 T CB 1.241 69.874 68.868 -0.392 0.000 1.103 243 T HN 0.594 nan 8.240 nan 0.000 0.496 244 L N 2.385 122.925 121.223 -1.137 0.000 2.012 244 L HA 0.150 4.503 4.340 0.022 0.000 0.210 244 L C 2.524 179.162 176.870 -0.386 0.000 1.073 244 L CA 2.808 57.170 54.840 -0.796 0.000 0.748 244 L CB -1.382 40.450 42.059 -0.379 0.000 0.891 244 L HN 0.983 nan 8.230 nan 0.000 0.431 245 G N -1.085 107.531 108.800 -0.308 0.000 2.476 245 G HA2 -0.268 3.705 3.960 0.022 0.000 0.218 245 G HA3 -0.268 3.705 3.960 0.022 0.000 0.218 245 G C 1.513 176.330 174.900 -0.137 0.000 1.164 245 G CA 0.721 45.708 45.100 -0.189 0.000 0.768 245 G HN 0.639 nan 8.290 nan 0.000 0.560 246 G N -0.086 108.619 108.800 -0.157 0.000 2.418 246 G HA2 -0.172 3.801 3.960 0.022 0.000 0.217 246 G HA3 -0.172 3.801 3.960 0.022 0.000 0.217 246 G C 1.571 176.544 174.900 0.123 0.000 1.158 246 G CA 0.962 46.044 45.100 -0.029 0.000 0.771 246 G HN 0.400 nan 8.290 nan 0.000 0.545 247 W N 0.918 122.239 121.300 0.034 0.000 2.338 247 W HA 0.019 4.693 4.660 0.023 0.000 0.304 247 W C 2.490 178.987 176.519 -0.037 0.000 1.212 247 W CA 0.378 57.754 57.345 0.050 0.000 1.264 247 W CB -1.331 28.171 29.460 0.070 0.000 1.142 247 W HN 0.182 nan 8.180 nan 0.000 0.512 248 L N 0.092 121.383 121.223 0.113 0.000 2.027 248 L HA -0.110 4.244 4.340 0.022 0.000 0.206 248 L C 2.631 179.463 176.870 -0.063 0.000 1.074 248 L CA 1.519 56.323 54.840 -0.061 0.000 0.745 248 L CB -1.304 40.597 42.059 -0.263 0.000 0.898 248 L HN -0.121 nan 8.230 nan 0.000 0.433 249 A N -0.469 122.325 122.820 -0.044 0.000 2.119 249 A HA -0.122 4.211 4.320 0.022 0.000 0.217 249 A C 2.154 179.764 177.584 0.042 0.000 1.153 249 A CA 1.797 53.825 52.037 -0.015 0.000 0.692 249 A CB -0.636 18.357 19.000 -0.011 0.000 0.799 249 A HN 0.527 nan 8.150 nan 0.000 0.458 250 T N -6.811 107.793 114.554 0.083 0.000 3.010 250 T HA 0.154 4.517 4.350 0.022 0.000 0.257 250 T C 0.553 175.317 174.700 0.107 0.000 1.020 250 T CA 0.423 62.587 62.100 0.107 0.000 0.938 250 T CB -0.995 67.964 68.868 0.152 0.000 1.049 250 T HN 0.612 nan 8.240 nan 0.000 0.522 251 C N 3.842 123.200 119.300 0.098 0.000 3.899 251 C HA -0.123 4.351 4.460 0.022 0.000 0.297 251 C C 1.105 176.167 174.990 0.120 0.000 1.371 251 C CA 0.286 59.357 59.018 0.089 0.000 2.088 251 C CB -3.295 24.487 27.740 0.071 0.000 1.346 251 C HN 0.964 nan 8.230 nan 0.000 0.658 252 S N 0.780 116.592 115.700 0.188 0.000 2.579 252 S HA 0.466 4.949 4.470 0.022 0.000 0.275 252 S C 0.472 175.193 174.600 0.201 0.000 1.345 252 S CA 0.183 58.511 58.200 0.213 0.000 1.031 252 S CB 1.087 64.460 63.200 0.288 0.000 0.892 252 S HN 1.506 nan 8.310 nan 0.000 0.529 253 S N 1.455 117.209 115.700 0.090 0.000 2.592 253 S HA 0.642 5.125 4.470 0.022 0.000 0.271 253 S C 0.298 174.755 174.600 -0.238 0.000 1.326 253 S CA -0.346 57.833 58.200 -0.034 0.000 1.024 253 S CB 0.479 63.613 63.200 -0.109 0.000 0.921 253 S HN 1.326 nan 8.310 nan 0.000 0.527 254 G N 0.068 108.678 108.800 -0.316 0.000 2.571 254 G HA2 0.532 4.505 3.960 0.022 0.000 0.304 254 G HA3 0.532 4.505 3.960 0.022 0.000 0.304 254 G C -0.260 174.435 174.900 -0.342 0.000 1.314 254 G CA -0.757 44.022 45.100 -0.536 0.000 0.975 254 G HN 0.845 nan 8.290 nan 0.000 0.485 255 H N 0.663 119.710 119.070 -0.039 0.000 2.519 255 H HA 0.133 4.702 4.556 0.021 0.000 0.289 255 H C 0.563 175.856 175.328 -0.059 0.000 1.040 255 H CA 0.394 56.405 56.048 -0.060 0.000 1.165 255 H CB 1.175 30.854 29.762 -0.139 0.000 1.462 255 H HN 0.453 nan 8.280 nan 0.000 0.555 256 Q N -0.115 119.727 119.800 0.069 0.000 2.135 256 Q HA 0.048 4.401 4.340 0.022 0.000 0.231 256 Q C 1.704 177.754 176.000 0.083 0.000 0.817 256 Q CA -0.152 55.704 55.803 0.089 0.000 1.073 256 Q CB 0.914 29.797 28.738 0.243 0.000 1.176 256 Q HN 0.279 nan 8.270 nan 0.000 0.478 257 S N -0.736 115.027 115.700 0.105 0.000 2.447 257 S HA -0.149 4.334 4.470 0.022 0.000 0.233 257 S C 1.197 175.825 174.600 0.047 0.000 1.006 257 S CA 0.974 59.242 58.200 0.113 0.000 0.957 257 S CB 0.014 63.281 63.200 0.111 0.000 0.773 257 S HN 0.235 nan 8.310 nan 0.000 0.507 258 D N 1.836 122.243 120.400 0.011 0.000 2.221 258 D HA -0.045 4.608 4.640 0.022 0.000 0.204 258 D C 1.796 178.023 176.300 -0.122 0.000 0.982 258 D CA 1.302 55.276 54.000 -0.044 0.000 0.857 258 D CB -0.068 40.688 40.800 -0.074 0.000 0.934 258 D HN 0.592 nan 8.370 nan 0.000 0.475 259 K N -0.849 119.401 120.400 -0.249 0.000 2.225 259 K HA 0.003 4.337 4.320 0.022 0.000 0.204 259 K C 1.295 177.642 176.600 -0.422 0.000 1.047 259 K CA 0.552 56.556 56.287 -0.470 0.000 0.970 259 K CB -0.119 31.831 32.500 -0.916 0.000 0.939 259 K HN -0.023 nan 8.250 nan 0.000 0.472 260 Y N 0.442 120.733 120.300 -0.014 0.000 2.462 260 Y HA 0.390 4.955 4.550 0.024 0.000 0.261 260 Y C 0.918 176.850 175.900 0.054 0.000 1.146 260 Y CA 0.049 58.155 58.100 0.009 0.000 1.283 260 Y CB 0.423 38.907 38.460 0.039 0.000 1.090 260 Y HN 0.309 nan 8.280 nan 0.000 0.526 261 G N 0.340 109.229 108.800 0.149 0.000 2.728 261 G HA2 -0.191 3.782 3.960 0.022 0.000 0.294 261 G HA3 -0.191 3.782 3.960 0.022 0.000 0.294 261 G C -1.099 173.882 174.900 0.135 0.000 1.342 261 G CA -0.740 44.432 45.100 0.121 0.000 0.866 261 G HN 0.058 nan 8.290 nan 0.000 0.534 262 D N -0.821 119.640 120.400 0.101 0.000 2.354 262 D HA 0.385 5.038 4.640 0.022 0.000 0.247 262 D C 1.720 178.048 176.300 0.047 0.000 1.138 262 D CA -0.339 53.714 54.000 0.088 0.000 0.958 262 D CB 1.374 42.213 40.800 0.065 0.000 1.144 262 D HN 0.354 nan 8.370 nan 0.000 0.458 263 I N 1.173 121.710 120.570 -0.054 0.000 2.264 263 I HA -0.278 3.905 4.170 0.022 0.000 0.248 263 I C 2.172 178.276 176.117 -0.023 0.000 1.111 263 I CA 1.521 62.711 61.300 -0.183 0.000 1.382 263 I CB -0.292 37.453 38.000 -0.424 0.000 1.060 263 I HN 0.369 nan 8.210 nan 0.000 0.418 264 E N -0.410 119.810 120.200 0.033 0.000 2.153 264 E HA -0.247 4.117 4.350 0.022 0.000 0.194 264 E C 1.236 177.893 176.600 0.094 0.000 0.988 264 E CA 1.607 58.056 56.400 0.083 0.000 0.811 264 E CB -0.687 29.110 29.700 0.162 0.000 0.746 264 E HN 0.531 nan 8.360 nan 0.000 0.466 265 D N 0.354 120.811 120.400 0.095 0.000 2.305 265 D HA 0.088 4.741 4.640 0.022 0.000 0.206 265 D C 1.973 178.329 176.300 0.092 0.000 0.974 265 D CA 0.445 54.504 54.000 0.099 0.000 0.871 265 D CB -0.095 40.765 40.800 0.100 0.000 0.947 265 D HN 0.214 nan 8.370 nan 0.000 0.516 266 M N 0.624 120.274 119.600 0.083 0.000 2.394 266 M HA 0.002 4.496 4.480 0.022 0.000 0.264 266 M C 0.866 177.216 176.300 0.083 0.000 1.073 266 M CA 0.450 55.802 55.300 0.087 0.000 1.111 266 M CB 0.196 32.842 32.600 0.076 0.000 1.401 266 M HN -0.167 nan 8.290 nan 0.000 0.448 267 A N 0.478 123.350 122.820 0.087 0.000 2.350 267 A HA 0.358 4.691 4.320 0.022 0.000 0.293 267 A C 1.056 178.707 177.584 0.112 0.000 1.231 267 A CA -0.455 51.660 52.037 0.129 0.000 0.883 267 A CB 0.200 19.316 19.000 0.194 0.000 1.133 267 A HN 0.121 nan 8.150 nan 0.000 0.533 268 V N 2.487 122.461 119.914 0.099 0.000 2.331 268 V HA 0.035 4.168 4.120 0.022 0.000 0.242 268 V C 1.237 177.345 176.094 0.023 0.000 1.034 268 V CA 2.013 64.352 62.300 0.064 0.000 1.027 268 V CB -0.615 31.251 31.823 0.072 0.000 0.667 268 V HN 1.087 nan 8.190 nan 0.000 0.457 269 S N -0.361 115.360 115.700 0.036 0.000 2.611 269 S HA 0.753 5.236 4.470 0.022 0.000 0.268 269 S C -1.146 173.467 174.600 0.022 0.000 1.156 269 S CA -0.784 57.354 58.200 -0.104 0.000 0.817 269 S CB 2.332 65.487 63.200 -0.075 0.000 1.122 269 S HN 0.505 nan 8.310 nan 0.000 0.466 270 F N -1.851 118.105 119.950 0.009 0.000 2.773 270 F HA 0.785 5.325 4.527 0.022 0.000 0.314 270 F C -1.205 174.607 175.800 0.019 0.000 1.160 270 F CA -1.340 56.663 58.000 0.006 0.000 0.920 270 F CB 1.005 40.007 39.000 0.003 0.000 1.323 270 F HN 0.706 nan 8.300 nan 0.000 0.457 271 R N 0.439 121.110 120.500 0.285 0.000 2.393 271 R HA 0.727 5.081 4.340 0.022 0.000 0.310 271 R C -1.345 175.145 176.300 0.316 0.000 0.968 271 R CA -0.914 55.308 56.100 0.204 0.000 0.867 271 R CB 2.014 32.378 30.300 0.106 0.000 1.124 271 R HN 0.763 nan 8.270 nan 0.000 0.450 272 T N 2.036 116.746 114.554 0.260 0.000 2.815 272 T HA 0.226 4.589 4.350 0.022 0.000 0.289 272 T C -0.254 174.535 174.700 0.150 0.000 1.000 272 T CA -0.641 61.595 62.100 0.227 0.000 0.958 272 T CB 1.641 70.661 68.868 0.253 0.000 0.944 272 T HN 0.165 nan 8.240 nan 0.000 0.442 273 V N 4.851 124.827 119.914 0.104 0.000 2.432 273 V HA 0.546 4.679 4.120 0.022 0.000 0.271 273 V C 0.874 176.985 176.094 0.028 0.000 1.046 273 V CA -0.445 61.877 62.300 0.036 0.000 0.945 273 V CB 0.749 32.542 31.823 -0.050 0.000 0.992 273 V HN 1.088 nan 8.190 nan 0.000 0.471 274 T N 2.742 117.303 114.554 0.012 0.000 2.930 274 T HA 0.520 4.883 4.350 0.022 0.000 0.290 274 T C -2.251 172.425 174.700 -0.041 0.000 1.052 274 T CA -2.237 59.863 62.100 -0.001 0.000 1.017 274 T CB 2.278 71.144 68.868 -0.002 0.000 1.137 274 T HN 0.326 nan 8.240 nan 0.000 0.511 275 P HA 0.060 nan 4.420 nan 0.000 0.228 275 P C 0.977 178.064 177.300 -0.355 0.000 1.151 275 P CA 0.777 63.779 63.100 -0.163 0.000 0.770 275 P CB -0.103 31.558 31.700 -0.064 0.000 0.786 276 T N -4.865 109.564 114.554 -0.208 0.000 3.182 276 T HA 0.591 4.954 4.350 0.022 0.000 0.277 276 T C 0.626 175.260 174.700 -0.109 0.000 1.013 276 T CA -0.067 61.920 62.100 -0.188 0.000 0.900 276 T CB 0.037 68.825 68.868 -0.133 0.000 1.098 276 T HN 0.221 nan 8.240 nan 0.000 0.543 277 G N 0.540 109.288 108.800 -0.086 0.000 2.355 277 G HA2 0.212 4.186 3.960 0.022 0.000 0.619 277 G HA3 0.212 4.186 3.960 0.022 0.000 0.619 277 G C -0.891 174.000 174.900 -0.015 0.000 1.337 277 G CA -0.846 44.226 45.100 -0.046 0.000 0.993 277 G HN 0.251 nan 8.290 nan 0.000 0.599 278 T N 1.204 115.766 114.554 0.013 0.000 2.743 278 T HA 0.543 4.906 4.350 0.022 0.000 0.293 278 T C 0.636 175.358 174.700 0.036 0.000 0.945 278 T CA -0.107 62.027 62.100 0.057 0.000 1.030 278 T CB 0.656 69.602 68.868 0.130 0.000 0.912 278 T HN 0.519 nan 8.240 nan 0.000 0.483 279 L N 4.385 125.631 121.223 0.039 0.000 2.260 279 L HA 0.365 4.719 4.340 0.022 0.000 0.289 279 L C 0.673 177.544 176.870 0.003 0.000 1.057 279 L CA -0.577 54.264 54.840 0.002 0.000 0.811 279 L CB 0.501 42.560 42.059 -0.001 0.000 1.184 279 L HN 0.475 nan 8.230 nan 0.000 0.429 280 E N 4.743 124.926 120.200 -0.029 0.000 2.214 280 E HA 0.600 4.964 4.350 0.022 0.000 0.274 280 E C -0.727 175.822 176.600 -0.086 0.000 0.977 280 E CA -0.662 55.711 56.400 -0.044 0.000 0.827 280 E CB 2.878 32.561 29.700 -0.029 0.000 1.130 280 E HN 0.428 nan 8.360 nan 0.000 0.394 281 L N 1.550 122.701 121.223 -0.121 0.000 2.333 281 L HA 0.512 4.865 4.340 0.022 0.000 0.269 281 L C 0.635 177.460 176.870 -0.075 0.000 1.010 281 L CA -0.770 53.985 54.840 -0.142 0.000 0.818 281 L CB 1.893 43.761 42.059 -0.320 0.000 1.306 281 L HN 0.232 nan 8.230 nan 0.000 0.430 291 I N 2.262 122.710 120.570 -0.203 0.000 2.471 291 I HA 0.234 4.418 4.170 0.022 0.000 0.286 291 I C 0.073 175.861 176.117 -0.549 0.000 1.079 291 I CA -1.113 59.947 61.300 -0.401 0.000 1.398 291 I CB 0.735 38.388 38.000 -0.578 0.000 1.403 291 I HN 0.372 nan 8.210 nan 0.000 0.530 292 N N 6.111 124.644 118.700 -0.277 0.000 2.605 292 N HA 0.028 4.782 4.740 0.022 0.000 0.258 292 N C 0.735 176.196 175.510 -0.082 0.000 1.156 292 N CA 0.090 53.076 53.050 -0.108 0.000 1.008 292 N CB -0.070 38.479 38.487 0.103 0.000 1.354 292 N HN 0.349 nan 8.380 nan 0.000 0.509 293 Y N 1.910 122.237 120.300 0.046 0.000 2.403 293 Y HA -0.245 4.318 4.550 0.022 0.000 0.291 293 Y C 2.189 178.083 175.900 -0.010 0.000 1.143 293 Y CA 0.994 59.110 58.100 0.026 0.000 1.257 293 Y CB 0.090 38.546 38.460 -0.007 0.000 0.984 293 Y HN 0.542 nan 8.280 nan 0.000 0.550 294 K N -0.142 120.261 120.400 0.005 0.000 2.160 294 K HA -0.243 4.090 4.320 0.022 0.000 0.206 294 K C 1.234 177.860 176.600 0.044 0.000 1.047 294 K CA 2.048 58.273 56.287 -0.104 0.000 0.930 294 K CB -0.572 31.773 32.500 -0.259 0.000 0.720 294 K HN 0.412 nan 8.250 nan 0.000 0.450 295 H N 0.478 119.634 119.070 0.142 0.000 2.545 295 H HA 0.058 4.627 4.556 0.022 0.000 0.282 295 H C 1.983 177.393 175.328 0.137 0.000 1.020 295 H CA 1.098 57.218 56.048 0.121 0.000 1.243 295 H CB -0.023 29.767 29.762 0.046 0.000 1.377 295 H HN 0.289 nan 8.280 nan 0.000 0.581 296 I N 0.245 120.967 120.570 0.253 0.000 2.439 296 I HA -0.193 3.991 4.170 0.022 0.000 0.251 296 I C 1.818 178.073 176.117 0.230 0.000 1.139 296 I CA 0.672 62.112 61.300 0.234 0.000 1.438 296 I CB 0.136 38.283 38.000 0.245 0.000 1.085 296 I HN 0.135 nan 8.210 nan 0.000 0.427 297 I N 0.211 120.944 120.570 0.271 0.000 2.867 297 I HA 0.051 4.234 4.170 0.022 0.000 0.265 297 I C 1.170 177.391 176.117 0.173 0.000 1.162 297 I CA 0.475 61.934 61.300 0.266 0.000 1.471 297 I CB -0.577 37.679 38.000 0.427 0.000 1.123 297 I HN 0.024 nan 8.210 nan 0.000 0.440 298 L N 1.530 122.871 121.223 0.197 0.000 2.499 298 L HA 0.206 4.559 4.340 0.022 0.000 0.273 298 L C 1.423 178.344 176.870 0.086 0.000 1.195 298 L CA 0.840 55.728 54.840 0.080 0.000 0.882 298 L CB 0.036 42.162 42.059 0.112 0.000 1.133 298 L HN 0.544 nan 8.230 nan 0.000 0.483 299 G N 1.563 110.393 108.800 0.051 0.000 2.184 299 G HA2 -0.342 3.632 3.960 0.022 0.000 0.264 299 G HA3 -0.342 3.632 3.960 0.022 0.000 0.264 299 G C 0.919 175.854 174.900 0.059 0.000 0.975 299 G CA 0.623 45.758 45.100 0.058 0.000 0.642 299 G HN 0.765 nan 8.290 nan 0.000 0.536 300 S N 0.019 115.763 115.700 0.074 0.000 2.603 300 S HA 0.251 4.734 4.470 0.022 0.000 0.220 300 S C 0.951 175.601 174.600 0.084 0.000 0.967 300 S CA 1.093 59.355 58.200 0.103 0.000 0.920 300 S CB -0.227 63.061 63.200 0.146 0.000 0.773 300 S HN 0.935 nan 8.310 nan 0.000 0.529 301 E N 0.439 120.674 120.200 0.058 0.000 2.403 301 E HA -0.220 4.143 4.350 0.022 0.000 0.241 301 E C 0.821 177.455 176.600 0.057 0.000 1.201 301 E CA 0.257 56.690 56.400 0.053 0.000 0.721 301 E CB -2.143 27.586 29.700 0.049 0.000 1.245 301 E HN 0.975 nan 8.360 nan 0.000 0.392 302 G N -0.542 108.291 108.800 0.056 0.000 2.168 302 G HA2 -0.430 3.544 3.960 0.022 0.000 0.263 302 G HA3 -0.430 3.544 3.960 0.022 0.000 0.263 302 G C 0.798 175.743 174.900 0.075 0.000 0.977 302 G CA 1.292 46.426 45.100 0.056 0.000 0.659 302 G HN 0.724 nan 8.290 nan 0.000 0.533 303 T N -2.050 112.567 114.554 0.105 0.000 3.100 303 T HA 0.495 4.858 4.350 0.022 0.000 0.253 303 T C 1.639 176.417 174.700 0.130 0.000 1.118 303 T CA 0.971 63.153 62.100 0.137 0.000 1.058 303 T CB 0.130 69.127 68.868 0.216 0.000 0.953 303 T HN 0.426 nan 8.240 nan 0.000 0.515 304 L N 0.480 121.773 121.223 0.116 0.000 3.229 304 L HA 0.562 4.915 4.340 0.022 0.000 0.286 304 L C 0.999 177.916 176.870 0.078 0.000 1.239 304 L CA -0.272 54.624 54.840 0.093 0.000 1.035 304 L CB 0.424 42.556 42.059 0.121 0.000 1.408 304 L HN 0.604 nan 8.230 nan 0.000 0.593 305 G N 0.722 109.564 108.800 0.071 0.000 2.353 305 G HA2 -0.002 3.971 3.960 0.022 0.000 0.615 305 G HA3 -0.002 3.971 3.960 0.022 0.000 0.615 305 G C -1.421 173.514 174.900 0.058 0.000 1.280 305 G CA -0.992 44.145 45.100 0.061 0.000 1.000 305 G HN -0.144 nan 8.290 nan 0.000 0.516 306 I N 0.917 121.519 120.570 0.053 0.000 2.362 306 I HA 0.426 4.609 4.170 0.022 0.000 0.289 306 I C 0.784 176.937 176.117 0.059 0.000 0.994 306 I CA -1.121 60.204 61.300 0.041 0.000 1.158 306 I CB 0.868 38.886 38.000 0.030 0.000 1.315 306 I HN 0.480 nan 8.210 nan 0.000 0.451 307 I N 5.861 126.450 120.570 0.031 0.000 2.496 307 I HA 0.108 4.291 4.170 0.022 0.000 0.285 307 I C 1.507 177.654 176.117 0.050 0.000 1.080 307 I CA 0.114 61.436 61.300 0.037 0.000 1.404 307 I CB 1.003 38.926 38.000 -0.129 0.000 1.403 307 I HN 0.732 nan 8.210 nan 0.000 0.539 308 T N 1.507 116.137 114.554 0.126 0.000 3.087 308 T HA 0.252 4.615 4.350 0.022 0.000 0.237 308 T C 0.479 175.239 174.700 0.099 0.000 0.990 308 T CA -0.108 62.075 62.100 0.138 0.000 1.160 308 T CB 0.162 69.205 68.868 0.291 0.000 0.923 308 T HN 0.559 nan 8.240 nan 0.000 0.442 309 E N 0.560 120.827 120.200 0.112 0.000 2.272 309 E HA 0.707 5.070 4.350 0.022 0.000 0.269 309 E C -1.549 175.093 176.600 0.071 0.000 0.877 309 E CA -1.063 55.364 56.400 0.044 0.000 0.755 309 E CB 2.398 32.106 29.700 0.013 0.000 1.192 309 E HN 0.546 nan 8.360 nan 0.000 0.422 310 A N 2.074 124.904 122.820 0.018 0.000 2.371 310 A HA 0.572 4.905 4.320 0.022 0.000 0.311 310 A C -0.833 176.729 177.584 -0.035 0.000 1.068 310 A CA -0.666 51.417 52.037 0.077 0.000 0.744 310 A CB 1.319 20.356 19.000 0.062 0.000 1.239 310 A HN 0.372 nan 8.150 nan 0.000 0.435 311 V N 4.423 124.337 119.914 0.001 0.000 2.348 311 V HA 0.341 4.474 4.120 0.022 0.000 0.270 311 V C -0.263 175.827 176.094 -0.007 0.000 1.037 311 V CA -0.150 62.103 62.300 -0.079 0.000 0.872 311 V CB 0.756 32.590 31.823 0.018 0.000 1.002 311 V HN 0.842 nan 8.190 nan 0.000 0.464 312 M N 4.008 123.581 119.600 -0.045 0.000 2.404 312 M HA 0.492 4.985 4.480 0.022 0.000 0.338 312 M C -0.298 176.017 176.300 0.024 0.000 1.150 312 M CA -1.487 53.821 55.300 0.014 0.000 1.016 312 M CB 1.354 33.964 32.600 0.015 0.000 1.672 312 M HN 0.385 nan 8.290 nan 0.000 0.448 313 K N 2.280 122.717 120.400 0.061 0.000 2.379 313 K HA 0.411 4.744 4.320 0.022 0.000 0.284 313 K C -0.785 175.858 176.600 0.071 0.000 1.044 313 K CA -0.188 56.146 56.287 0.079 0.000 0.974 313 K CB 0.247 32.808 32.500 0.103 0.000 0.962 313 K HN 0.568 nan 8.250 nan 0.000 0.474 314 V N 1.256 121.201 119.914 0.052 0.000 3.158 314 V HA 0.732 4.865 4.120 0.022 0.000 0.315 314 V C -0.799 175.319 176.094 0.040 0.000 1.148 314 V CA -0.848 61.440 62.300 -0.019 0.000 1.042 314 V CB 1.518 33.293 31.823 -0.081 0.000 1.101 314 V HN 1.014 nan 8.190 nan 0.000 0.448 315 H N -0.152 118.908 119.070 -0.016 0.000 2.894 315 H HA 0.904 5.475 4.556 0.023 0.000 0.368 315 H C -0.106 175.226 175.328 0.006 0.000 1.181 315 H CA -0.444 55.614 56.048 0.016 0.000 1.146 315 H CB 1.341 31.131 29.762 0.047 0.000 1.839 315 H HN 1.110 nan 8.280 nan 0.000 0.557 316 A N 1.422 124.321 122.820 0.131 0.000 2.498 316 A HA 0.293 4.626 4.320 0.022 0.000 0.239 316 A C 0.137 177.789 177.584 0.114 0.000 1.068 316 A CA -0.501 51.578 52.037 0.070 0.000 0.766 316 A CB -0.169 18.878 19.000 0.079 0.000 1.003 316 A HN 0.582 nan 8.150 nan 0.000 0.497 317 V N 5.140 125.062 119.914 0.013 0.000 2.539 317 V HA 0.039 4.172 4.120 0.022 0.000 0.300 317 V C -1.680 174.486 176.094 0.120 0.000 1.019 317 V CA -0.451 61.878 62.300 0.048 0.000 1.160 317 V CB -0.142 31.637 31.823 -0.073 0.000 0.901 317 V HN 0.816 nan 8.190 nan 0.000 0.481 318 P HA 0.016 nan 4.420 nan 0.000 0.265 318 P C 0.652 178.025 177.300 0.121 0.000 1.193 318 P CA 0.156 63.360 63.100 0.172 0.000 0.765 318 P CB 0.498 32.322 31.700 0.207 0.000 0.823 319 Q N 2.467 122.325 119.800 0.096 0.000 2.096 319 Q HA -0.119 4.234 4.340 0.022 0.000 0.204 319 Q C 0.117 176.166 176.000 0.082 0.000 0.982 319 Q CA 1.372 57.220 55.803 0.076 0.000 0.850 319 Q CB -0.030 28.744 28.738 0.060 0.000 0.901 319 Q HN 0.613 nan 8.270 nan 0.000 0.422 320 A N -0.071 122.805 122.820 0.093 0.000 2.343 320 A HA 0.611 4.944 4.320 0.022 0.000 0.316 320 A C -1.379 176.291 177.584 0.143 0.000 1.104 320 A CA -0.622 51.476 52.037 0.102 0.000 0.768 320 A CB 2.103 21.151 19.000 0.081 0.000 1.213 320 A HN 0.085 nan 8.150 nan 0.000 0.456 321 V N 2.762 122.773 119.914 0.162 0.000 2.488 321 V HA 0.434 4.567 4.120 0.022 0.000 0.293 321 V C -0.699 175.543 176.094 0.247 0.000 1.027 321 V CA -0.345 62.096 62.300 0.235 0.000 0.862 321 V CB 1.319 33.270 31.823 0.215 0.000 1.008 321 V HN 0.962 nan 8.190 nan 0.000 0.428 322 E N 4.312 124.698 120.200 0.309 0.000 2.244 322 E HA 0.548 4.911 4.350 0.022 0.000 0.260 322 E C -1.904 174.824 176.600 0.213 0.000 0.884 322 E CA -0.649 55.879 56.400 0.213 0.000 0.777 322 E CB 2.515 32.380 29.700 0.275 0.000 1.197 322 E HN 0.579 nan 8.360 nan 0.000 0.416 323 Y N 1.425 121.632 120.300 -0.155 0.000 2.409 323 Y HA 0.439 5.005 4.550 0.026 0.000 0.343 323 Y C -0.890 174.853 175.900 -0.262 0.000 0.973 323 Y CA -0.684 57.386 58.100 -0.050 0.000 1.064 323 Y CB 1.323 39.819 38.460 0.060 0.000 1.207 323 Y HN 0.447 nan 8.280 nan 0.000 0.452 324 Y N 0.288 120.606 120.300 0.031 0.000 2.545 324 Y HA 0.723 5.291 4.550 0.029 0.000 0.348 324 Y C 0.430 175.845 175.900 -0.808 0.000 1.002 324 Y CA -1.396 56.580 58.100 -0.206 0.000 1.039 324 Y CB 2.339 40.870 38.460 0.117 0.000 1.271 324 Y HN 0.680 nan 8.280 nan 0.000 0.467 325 G N 1.155 109.382 108.800 -0.954 0.000 2.420 325 G HA2 0.703 4.676 3.960 0.022 0.000 0.331 325 G HA3 0.703 4.676 3.960 0.022 0.000 0.331 325 G C -1.879 172.555 174.900 -0.777 0.000 1.168 325 G CA -0.475 43.995 45.100 -1.050 0.000 0.936 325 G HN 0.361 nan 8.290 nan 0.000 0.479 326 F N -0.438 119.294 119.950 -0.364 0.000 2.601 326 F HA 0.515 5.054 4.527 0.019 0.000 0.309 326 F C -0.101 175.517 175.800 -0.304 0.000 1.089 326 F CA -0.714 57.049 58.000 -0.395 0.000 0.940 326 F CB 2.346 41.038 39.000 -0.515 0.000 1.273 326 F HN 0.186 nan 8.300 nan 0.000 0.450 327 L N 2.430 123.537 121.223 -0.194 0.000 2.331 327 L HA 0.600 4.953 4.340 0.022 0.000 0.275 327 L C -1.173 175.450 176.870 -0.411 0.000 1.022 327 L CA -0.684 54.028 54.840 -0.213 0.000 0.812 327 L CB 1.462 43.243 42.059 -0.463 0.000 1.257 327 L HN 0.438 nan 8.230 nan 0.000 0.435 328 F N 1.079 121.014 119.950 -0.025 0.000 2.561 328 F HA 0.433 4.972 4.527 0.020 0.000 0.321 328 F C -1.625 174.175 175.800 0.001 0.000 1.065 328 F CA -1.643 56.331 58.000 -0.044 0.000 0.934 328 F CB 1.355 40.356 39.000 0.002 0.000 1.215 328 F HN 0.281 nan 8.300 nan 0.000 0.471 329 P HA -0.008 nan 4.420 nan 0.000 0.221 329 P C -0.092 177.348 177.300 0.233 0.000 1.150 329 P CA 1.214 64.277 63.100 -0.061 0.000 0.800 329 P CB 0.113 31.567 31.700 -0.411 0.000 0.787 330 T N -6.604 108.155 114.554 0.341 0.000 2.868 330 T HA 0.327 4.691 4.350 0.022 0.000 0.306 330 T C 0.236 175.092 174.700 0.261 0.000 1.224 330 T CA -0.696 61.609 62.100 0.341 0.000 1.012 330 T CB 0.463 69.536 68.868 0.342 0.000 1.221 330 T HN -0.231 nan 8.240 nan 0.000 0.499 331 F N 1.891 121.846 119.950 0.009 0.000 2.120 331 F HA 0.045 4.587 4.527 0.024 0.000 0.300 331 F C 2.620 178.264 175.800 -0.261 0.000 1.095 331 F CA 2.067 59.922 58.000 -0.242 0.000 1.249 331 F CB -0.908 37.721 39.000 -0.619 0.000 0.995 331 F HN 0.856 nan 8.300 nan 0.000 0.480 332 A N -0.518 122.229 122.820 -0.122 0.000 1.892 332 A HA -0.289 4.044 4.320 0.022 0.000 0.218 332 A C 1.973 179.361 177.584 -0.325 0.000 1.188 332 A CA 2.240 54.137 52.037 -0.233 0.000 0.631 332 A CB -1.411 17.507 19.000 -0.137 0.000 0.822 332 A HN 0.601 nan 8.150 nan 0.000 0.447 333 H N -0.606 118.340 119.070 -0.208 0.000 2.319 333 H HA 0.002 4.570 4.556 0.021 0.000 0.299 333 H C 2.482 177.434 175.328 -0.627 0.000 1.092 333 H CA 1.808 57.720 56.048 -0.227 0.000 1.302 333 H CB -0.130 29.647 29.762 0.026 0.000 1.373 333 H HN 0.543 nan 8.280 nan 0.000 0.497 334 A N 0.251 122.553 122.820 -0.864 0.000 1.902 334 A HA -0.147 4.186 4.320 0.022 0.000 0.217 334 A C 2.575 179.644 177.584 -0.858 0.000 1.181 334 A CA 1.705 52.882 52.037 -1.432 0.000 0.623 334 A CB -0.806 17.535 19.000 -1.098 0.000 0.818 334 A HN 0.247 nan 8.150 nan 0.000 0.443 335 V N -0.342 119.130 119.914 -0.737 0.000 2.343 335 V HA -0.213 3.921 4.120 0.022 0.000 0.247 335 V C 2.819 178.671 176.094 -0.404 0.000 1.051 335 V CA 2.267 64.238 62.300 -0.547 0.000 1.036 335 V CB -0.806 30.693 31.823 -0.540 0.000 0.654 335 V HN 0.687 nan 8.190 nan 0.000 0.451 336 S N 0.060 115.530 115.700 -0.382 0.000 2.359 336 S HA -0.229 4.255 4.470 0.022 0.000 0.224 336 S C 2.153 176.595 174.600 -0.263 0.000 1.035 336 S CA 1.819 59.839 58.200 -0.300 0.000 1.018 336 S CB -0.371 62.688 63.200 -0.236 0.000 0.876 336 S HN 0.617 nan 8.310 nan 0.000 0.448 337 A N 1.425 124.078 122.820 -0.279 0.000 1.883 337 A HA 0.002 4.335 4.320 0.022 0.000 0.217 337 A C 2.132 179.595 177.584 -0.201 0.000 1.186 337 A CA 1.589 53.509 52.037 -0.194 0.000 0.624 337 A CB -0.931 17.979 19.000 -0.150 0.000 0.822 337 A HN 0.519 nan 8.150 nan 0.000 0.444 338 L N -0.142 120.928 121.223 -0.255 0.000 2.042 338 L HA -0.222 4.132 4.340 0.022 0.000 0.210 338 L C 2.675 179.454 176.870 -0.152 0.000 1.076 338 L CA 2.057 56.784 54.840 -0.189 0.000 0.749 338 L CB -1.156 40.793 42.059 -0.184 0.000 0.893 338 L HN 0.500 nan 8.230 nan 0.000 0.432 339 Q N -1.319 118.341 119.800 -0.233 0.000 2.050 339 Q HA -0.236 4.117 4.340 0.022 0.000 0.202 339 Q C 2.203 178.082 176.000 -0.202 0.000 0.980 339 Q CA 1.601 57.221 55.803 -0.306 0.000 0.840 339 Q CB -0.091 28.320 28.738 -0.544 0.000 0.898 339 Q HN 0.603 nan 8.270 nan 0.000 0.424 340 Q N 0.104 119.794 119.800 -0.184 0.000 2.167 340 Q HA -0.121 4.232 4.340 0.022 0.000 0.202 340 Q C 2.035 177.971 176.000 -0.107 0.000 0.970 340 Q CA 0.902 56.625 55.803 -0.134 0.000 0.855 340 Q CB -0.015 28.651 28.738 -0.120 0.000 0.911 340 Q HN 0.399 nan 8.270 nan 0.000 0.438 341 I N 0.303 120.808 120.570 -0.108 0.000 2.142 341 I HA -0.311 3.872 4.170 0.022 0.000 0.240 341 I C 2.623 178.696 176.117 -0.074 0.000 1.078 341 I CA 1.246 62.492 61.300 -0.089 0.000 1.343 341 I CB -0.199 37.747 38.000 -0.090 0.000 1.046 341 I HN 0.120 nan 8.210 nan 0.000 0.405 342 R N 0.583 121.042 120.500 -0.069 0.000 2.081 342 R HA -0.147 4.206 4.340 0.022 0.000 0.235 342 R C 2.378 178.657 176.300 -0.035 0.000 1.131 342 R CA 1.823 57.899 56.100 -0.041 0.000 0.960 342 R CB -0.097 30.194 30.300 -0.015 0.000 0.856 342 R HN 0.220 nan 8.270 nan 0.000 0.436 343 S N 0.066 115.734 115.700 -0.053 0.000 2.399 343 S HA -0.152 4.331 4.470 0.022 0.000 0.231 343 S C 1.859 176.433 174.600 -0.043 0.000 1.022 343 S CA 1.387 59.559 58.200 -0.047 0.000 0.983 343 S CB -0.157 63.004 63.200 -0.066 0.000 0.803 343 S HN 0.608 nan 8.310 nan 0.000 0.480 344 S N 0.929 116.595 115.700 -0.056 0.000 2.447 344 S HA -0.070 4.413 4.470 0.022 0.000 0.233 344 S C 0.615 175.188 174.600 -0.045 0.000 1.006 344 S CA 1.049 59.214 58.200 -0.058 0.000 0.957 344 S CB -0.453 62.696 63.200 -0.085 0.000 0.773 344 S HN 0.565 nan 8.310 nan 0.000 0.507 345 E N -1.216 118.962 120.200 -0.035 0.000 3.628 345 E HA -0.132 4.231 4.350 0.022 0.000 0.309 345 E C -1.062 175.523 176.600 -0.025 0.000 0.839 345 E CA 0.686 57.077 56.400 -0.015 0.000 1.123 345 E CB -1.939 27.762 29.700 0.001 0.000 1.568 345 E HN 0.469 nan 8.360 nan 0.000 0.440 346 V N 2.258 122.124 119.914 -0.079 0.000 2.284 346 V HA 0.409 4.542 4.120 0.022 0.000 0.274 346 V C 0.260 176.309 176.094 -0.074 0.000 1.023 346 V CA -0.475 61.711 62.300 -0.190 0.000 0.808 346 V CB 0.472 32.068 31.823 -0.378 0.000 1.035 346 V HN 0.257 nan 8.190 nan 0.000 0.445 347 I N 3.068 123.693 120.570 0.092 0.000 2.648 347 I HA 0.793 4.977 4.170 0.022 0.000 0.304 347 I C -2.360 173.848 176.117 0.151 0.000 1.009 347 I CA -2.590 58.759 61.300 0.081 0.000 1.114 347 I CB 2.274 40.279 38.000 0.010 0.000 1.293 347 I HN 0.276 nan 8.210 nan 0.000 0.449 348 P HA 0.151 nan 4.420 nan 0.000 0.273 348 P C 0.342 177.467 177.300 -0.291 0.000 1.250 348 P CA -0.234 62.681 63.100 -0.309 0.000 0.793 348 P CB 0.615 31.933 31.700 -0.638 0.000 1.011 349 T N -0.940 113.378 114.554 -0.393 0.000 2.857 349 T HA 0.006 4.369 4.350 0.022 0.000 0.266 349 T C 0.976 175.508 174.700 -0.281 0.000 1.048 349 T CA 1.279 63.186 62.100 -0.323 0.000 1.139 349 T CB -0.197 68.496 68.868 -0.291 0.000 0.874 349 T HN 0.415 nan 8.240 nan 0.000 0.455 350 M N 0.236 119.610 119.600 -0.377 0.000 2.421 350 M HA 0.615 5.108 4.480 0.022 0.000 0.287 350 M C -2.299 173.793 176.300 -0.347 0.000 1.183 350 M CA -0.836 54.293 55.300 -0.284 0.000 0.916 350 M CB 2.524 35.041 32.600 -0.139 0.000 1.701 350 M HN 0.083 nan 8.290 nan 0.000 0.470 351 I N 2.885 123.280 120.570 -0.292 0.000 2.769 351 I HA 0.630 4.813 4.170 0.022 0.000 0.298 351 I C -1.602 174.346 176.117 -0.281 0.000 1.128 351 I CA -0.498 60.638 61.300 -0.274 0.000 1.031 351 I CB 2.205 40.054 38.000 -0.251 0.000 1.235 351 I HN 0.873 nan 8.210 nan 0.000 0.423 352 R N 5.543 125.873 120.500 -0.284 0.000 2.564 352 R HA 0.701 5.054 4.340 0.022 0.000 0.284 352 R C -2.221 173.846 176.300 -0.389 0.000 1.031 352 R CA -0.544 55.316 56.100 -0.401 0.000 0.904 352 R CB 2.141 32.093 30.300 -0.580 0.000 1.199 352 R HN 0.422 nan 8.270 nan 0.000 0.443 353 V N 5.171 124.877 119.914 -0.347 0.000 2.384 353 V HA 0.417 4.550 4.120 0.022 0.000 0.287 353 V C -1.083 174.911 176.094 -0.167 0.000 1.020 353 V CA -0.609 61.575 62.300 -0.192 0.000 0.850 353 V CB 1.335 33.057 31.823 -0.168 0.000 0.987 353 V HN 0.634 nan 8.190 nan 0.000 0.436 354 Y N 3.304 123.682 120.300 0.129 0.000 2.330 354 Y HA 0.419 4.982 4.550 0.021 0.000 0.336 354 Y C 0.650 176.679 175.900 0.215 0.000 1.036 354 Y CA -1.149 57.051 58.100 0.168 0.000 1.125 354 Y CB 0.905 39.434 38.460 0.115 0.000 1.194 354 Y HN 0.794 nan 8.280 nan 0.000 0.469 355 D N 3.555 124.138 120.400 0.305 0.000 2.384 355 D HA 0.069 4.722 4.640 0.022 0.000 0.244 355 D C -2.142 174.354 176.300 0.328 0.000 1.251 355 D CA -2.107 52.001 54.000 0.181 0.000 0.961 355 D CB 0.641 41.427 40.800 -0.022 0.000 1.116 355 D HN 0.203 nan 8.370 nan 0.000 0.484 356 P HA -0.134 nan 4.420 nan 0.000 0.216 356 P C 0.942 178.490 177.300 0.414 0.000 1.150 356 P CA 1.530 64.861 63.100 0.385 0.000 0.837 356 P CB 0.178 32.085 31.700 0.346 0.000 0.786 357 E N -0.453 119.970 120.200 0.373 0.000 2.047 357 E HA -0.185 4.179 4.350 0.022 0.000 0.191 357 E C 2.036 178.993 176.600 0.595 0.000 0.987 357 E CA 1.112 57.799 56.400 0.479 0.000 0.799 357 E CB -0.762 29.050 29.700 0.188 0.000 0.752 357 E HN 0.366 nan 8.360 nan 0.000 0.449 358 E N -0.415 120.043 120.200 0.430 0.000 2.150 358 E HA -0.137 4.226 4.350 0.022 0.000 0.193 358 E C 1.567 178.289 176.600 0.204 0.000 0.985 358 E CA 1.328 57.966 56.400 0.397 0.000 0.814 358 E CB 0.110 30.069 29.700 0.431 0.000 0.752 358 E HN 0.187 nan 8.360 nan 0.000 0.466 359 T N 0.709 115.420 114.554 0.262 0.000 2.708 359 T HA -0.185 4.178 4.350 0.022 0.000 0.266 359 T C 1.748 176.564 174.700 0.194 0.000 1.037 359 T CA 1.374 63.595 62.100 0.202 0.000 1.146 359 T CB -0.154 68.937 68.868 0.372 0.000 0.865 359 T HN 0.247 nan 8.240 nan 0.000 0.435 360 Q N 0.191 120.176 119.800 0.308 0.000 2.050 360 Q HA -0.063 4.290 4.340 0.022 0.000 0.202 360 Q C 2.353 178.233 176.000 -0.200 0.000 0.980 360 Q CA 1.153 57.113 55.803 0.261 0.000 0.840 360 Q CB -0.383 28.696 28.738 0.568 0.000 0.898 360 Q HN 0.322 nan 8.270 nan 0.000 0.424 361 L N 0.518 121.571 121.223 -0.284 0.000 2.012 361 L HA -0.211 4.142 4.340 0.022 0.000 0.210 361 L C 2.103 178.788 176.870 -0.308 0.000 1.073 361 L CA 1.947 56.434 54.840 -0.589 0.000 0.748 361 L CB -0.725 41.314 42.059 -0.033 0.000 0.891 361 L HN 0.030 nan 8.230 nan 0.000 0.431 362 S N -0.524 115.019 115.700 -0.262 0.000 2.365 362 S HA -0.189 4.294 4.470 0.022 0.000 0.225 362 S C 1.736 176.061 174.600 -0.458 0.000 1.039 362 S CA 1.957 59.901 58.200 -0.427 0.000 1.033 362 S CB -0.676 62.127 63.200 -0.662 0.000 0.887 362 S HN 0.486 nan 8.310 nan 0.000 0.447 363 F N 1.372 121.145 119.950 -0.294 0.000 2.407 363 F HA 0.160 4.699 4.527 0.021 0.000 0.299 363 F C 2.338 178.037 175.800 -0.169 0.000 1.097 363 F CA 0.469 58.306 58.000 -0.273 0.000 1.422 363 F CB -0.472 38.229 39.000 -0.499 0.000 1.067 363 F HN 0.179 nan 8.300 nan 0.000 0.539 364 A N -1.334 121.423 122.820 -0.104 0.000 2.119 364 A HA -0.145 4.188 4.320 0.022 0.000 0.216 364 A C 1.685 179.217 177.584 -0.086 0.000 1.152 364 A CA 0.326 52.277 52.037 -0.142 0.000 0.708 364 A CB -0.902 17.849 19.000 -0.414 0.000 0.805 364 A HN 0.567 nan 8.150 nan 0.000 0.460 365 W N 1.655 122.798 121.300 -0.261 0.000 3.438 365 W HA 0.211 4.884 4.660 0.023 0.000 0.322 365 W C 0.347 176.750 176.519 -0.194 0.000 1.261 365 W CA -0.199 57.008 57.345 -0.229 0.000 1.788 365 W CB -0.298 29.010 29.460 -0.253 0.000 1.065 365 W HN 0.108 nan 8.180 nan 0.000 0.715 366 K N 3.315 123.756 120.400 0.068 0.000 2.379 366 K HA 0.070 4.403 4.320 0.022 0.000 0.284 366 K C -2.139 174.467 176.600 0.010 0.000 1.044 366 K CA -1.182 55.118 56.287 0.021 0.000 0.974 366 K CB 0.844 33.355 32.500 0.019 0.000 0.962 366 K HN -0.163 nan 8.250 nan 0.000 0.474 367 P HA 0.016 nan 4.420 nan 0.000 0.274 367 P C 0.026 177.302 177.300 -0.040 0.000 1.237 367 P CA -0.238 62.845 63.100 -0.028 0.000 0.793 367 P CB 1.066 32.744 31.700 -0.037 0.000 0.977 368 S N 0.224 115.896 115.700 -0.046 0.000 2.603 368 S HA 0.091 4.574 4.470 0.022 0.000 0.220 368 S C 0.463 175.038 174.600 -0.043 0.000 0.967 368 S CA 0.240 58.416 58.200 -0.040 0.000 0.920 368 S CB -0.412 62.764 63.200 -0.041 0.000 0.773 368 S HN 0.409 nan 8.310 nan 0.000 0.529 369 K N -0.305 120.063 120.400 -0.053 0.000 2.477 369 K HA 0.742 5.075 4.320 0.022 0.000 0.255 369 K C -0.570 175.982 176.600 -0.080 0.000 0.952 369 K CA -0.754 55.497 56.287 -0.061 0.000 0.826 369 K CB 2.262 34.728 32.500 -0.057 0.000 1.331 369 K HN 0.186 nan 8.250 nan 0.000 0.437 370 G N -0.050 108.694 108.800 -0.094 0.000 2.673 370 G HA2 0.562 4.535 3.960 0.022 0.000 0.292 370 G HA3 0.562 4.535 3.960 0.022 0.000 0.292 370 G C -1.506 173.310 174.900 -0.141 0.000 1.450 370 G CA -0.764 44.259 45.100 -0.128 0.000 0.837 370 G HN 0.629 nan 8.290 nan 0.000 0.505 371 A N -0.021 122.701 122.820 -0.164 0.000 2.466 371 A HA 0.462 4.795 4.320 0.022 0.000 0.238 371 A C 1.689 179.137 177.584 -0.226 0.000 1.074 371 A CA 0.207 52.143 52.037 -0.169 0.000 0.774 371 A CB 0.714 19.614 19.000 -0.165 0.000 1.015 371 A HN 1.400 nan 8.150 nan 0.000 0.498 372 V N 1.793 121.599 119.914 -0.179 0.000 2.794 372 V HA -0.187 3.946 4.120 0.022 0.000 0.260 372 V C 2.139 178.042 176.094 -0.319 0.000 1.103 372 V CA 2.547 64.736 62.300 -0.186 0.000 1.125 372 V CB -0.536 31.233 31.823 -0.091 0.000 0.702 372 V HN 1.076 nan 8.190 nan 0.000 0.494 373 S N -1.524 113.972 115.700 -0.340 0.000 2.583 373 S HA 0.288 4.772 4.470 0.022 0.000 0.239 373 S C 0.181 174.406 174.600 -0.625 0.000 0.966 373 S CA -0.471 57.497 58.200 -0.385 0.000 0.973 373 S CB -0.046 63.051 63.200 -0.172 0.000 0.794 373 S HN 0.677 nan 8.310 nan 0.000 0.463 374 E N 0.422 120.097 120.200 -0.874 0.000 2.234 374 E HA 0.453 4.817 4.350 0.022 0.000 0.266 374 E C -1.589 174.494 176.600 -0.863 0.000 0.877 374 E CA -0.617 55.370 56.400 -0.689 0.000 0.758 374 E CB 1.491 30.962 29.700 -0.382 0.000 1.170 374 E HN 0.449 nan 8.360 nan 0.000 0.415 375 F N 1.269 121.141 119.950 -0.129 0.000 2.679 375 F HA 0.110 4.650 4.527 0.023 0.000 0.354 375 F C 1.645 177.365 175.800 -0.134 0.000 1.423 375 F CA -0.429 57.508 58.000 -0.105 0.000 1.141 375 F CB 0.663 39.618 39.000 -0.075 0.000 1.168 375 F HN 0.451 nan 8.300 nan 0.000 0.530 376 T N -3.613 110.900 114.554 -0.068 0.000 2.867 376 T HA -0.188 4.175 4.350 0.022 0.000 0.268 376 T C 2.350 177.056 174.700 0.011 0.000 1.057 376 T CA 1.542 63.580 62.100 -0.103 0.000 1.136 376 T CB -0.340 68.428 68.868 -0.166 0.000 0.874 376 T HN 0.380 nan 8.240 nan 0.000 0.466 377 S N 2.327 118.050 115.700 0.039 0.000 2.382 377 S HA 0.054 4.537 4.470 0.022 0.000 0.228 377 S C 2.489 177.151 174.600 0.104 0.000 1.027 377 S CA 1.027 59.270 58.200 0.071 0.000 0.991 377 S CB -0.986 62.249 63.200 0.058 0.000 0.823 377 S HN 0.752 nan 8.310 nan 0.000 0.469 378 A N 1.704 124.597 122.820 0.123 0.000 1.908 378 A HA 0.022 4.355 4.320 0.022 0.000 0.218 378 A C 2.360 180.021 177.584 0.128 0.000 1.181 378 A CA 1.851 53.951 52.037 0.105 0.000 0.627 378 A CB -0.717 18.331 19.000 0.080 0.000 0.818 378 A HN 0.659 nan 8.150 nan 0.000 0.445 379 M N -1.150 118.541 119.600 0.153 0.000 2.334 379 M HA -0.033 4.460 4.480 0.022 0.000 0.266 379 M C 1.990 178.497 176.300 0.345 0.000 1.082 379 M CA 0.702 56.149 55.300 0.244 0.000 1.141 379 M CB -0.162 32.596 32.600 0.264 0.000 1.380 379 M HN 0.200 nan 8.290 nan 0.000 0.440 380 V N 0.894 120.999 119.914 0.319 0.000 2.287 380 V HA -0.317 3.816 4.120 0.022 0.000 0.248 380 V C 2.361 178.578 176.094 0.206 0.000 1.053 380 V CA 1.934 64.427 62.300 0.321 0.000 1.027 380 V CB -0.747 31.231 31.823 0.259 0.000 0.646 380 V HN 0.464 nan 8.190 nan 0.000 0.447 381 K N 0.017 120.517 120.400 0.166 0.000 2.063 381 K HA -0.224 4.110 4.320 0.022 0.000 0.208 381 K C 2.249 178.946 176.600 0.162 0.000 1.048 381 K CA 1.635 58.002 56.287 0.132 0.000 0.928 381 K CB -0.111 32.447 32.500 0.097 0.000 0.713 381 K HN 0.420 nan 8.250 nan 0.000 0.442 382 K N -0.647 119.874 120.400 0.201 0.000 2.097 382 K HA -0.194 4.139 4.320 0.022 0.000 0.205 382 K C 2.048 178.826 176.600 0.297 0.000 1.050 382 K CA 1.522 57.980 56.287 0.286 0.000 0.938 382 K CB -0.254 32.437 32.500 0.319 0.000 0.718 382 K HN 0.264 nan 8.250 nan 0.000 0.442 383 Y N 1.743 122.057 120.300 0.024 0.000 2.145 383 Y HA -0.213 4.349 4.550 0.021 0.000 0.286 383 Y C 1.783 177.645 175.900 -0.064 0.000 1.145 383 Y CA 1.343 59.332 58.100 -0.186 0.000 1.148 383 Y CB -0.082 37.832 38.460 -0.910 0.000 0.981 383 Y HN -0.081 nan 8.280 nan 0.000 0.507 384 L N -0.459 120.728 121.223 -0.060 0.000 2.083 384 L HA -0.271 4.082 4.340 0.022 0.000 0.209 384 L C 2.665 179.500 176.870 -0.060 0.000 1.083 384 L CA 1.765 56.536 54.840 -0.115 0.000 0.752 384 L CB -1.010 41.051 42.059 0.003 0.000 0.899 384 L HN 0.448 nan 8.230 nan 0.000 0.433 385 H N -0.638 118.407 119.070 -0.042 0.000 2.389 385 H HA -0.240 4.329 4.556 0.021 0.000 0.299 385 H C 2.240 177.528 175.328 -0.067 0.000 1.081 385 H CA 1.828 57.854 56.048 -0.037 0.000 1.345 385 H CB 0.045 29.815 29.762 0.013 0.000 1.393 385 H HN 0.343 nan 8.280 nan 0.000 0.520 386 Y N 1.997 122.158 120.300 -0.232 0.000 2.242 386 Y HA -0.163 4.400 4.550 0.022 0.000 0.291 386 Y C 2.636 178.402 175.900 -0.224 0.000 1.137 386 Y CA 1.870 59.780 58.100 -0.316 0.000 1.181 386 Y CB -0.191 38.090 38.460 -0.300 0.000 0.989 386 Y HN 0.286 nan 8.280 nan 0.000 0.527 387 I N -1.899 118.555 120.570 -0.193 0.000 3.291 387 I HA -0.035 4.148 4.170 0.022 0.000 0.279 387 I C 1.818 177.825 176.117 -0.184 0.000 1.294 387 I CA 0.741 61.933 61.300 -0.181 0.000 1.428 387 I CB -0.363 37.491 38.000 -0.243 0.000 1.070 387 I HN 0.051 nan 8.210 nan 0.000 0.478 388 R N 1.110 121.454 120.500 -0.259 0.000 2.115 388 R HA 0.002 4.355 4.340 0.022 0.000 0.230 388 R C 2.091 178.196 176.300 -0.325 0.000 1.111 388 R CA 1.514 57.459 56.100 -0.258 0.000 0.976 388 R CB -0.171 29.963 30.300 -0.277 0.000 0.870 388 R HN 0.411 nan 8.270 nan 0.000 0.445 389 S N -0.645 114.779 115.700 -0.460 0.000 2.483 389 S HA 0.174 4.657 4.470 0.022 0.000 0.221 389 S C -0.084 173.973 174.600 -0.905 0.000 1.030 389 S CA 0.284 58.090 58.200 -0.657 0.000 0.925 389 S CB 0.370 63.114 63.200 -0.759 0.000 0.795 389 S HN 0.017 nan 8.310 nan 0.000 0.511 390 F N 2.081 121.766 119.950 -0.441 0.000 2.518 390 F HA 0.369 4.910 4.527 0.023 0.000 0.323 390 F C -0.145 175.572 175.800 -0.139 0.000 1.129 390 F CA -1.665 56.146 58.000 -0.316 0.000 0.920 390 F CB 0.961 39.675 39.000 -0.476 0.000 1.160 390 F HN -0.142 nan 8.300 nan 0.000 0.440 391 D N 3.001 123.454 120.400 0.088 0.000 2.487 391 D HA -0.118 4.535 4.640 0.022 0.000 0.243 391 D C 1.004 177.387 176.300 0.138 0.000 1.154 391 D CA 0.182 54.229 54.000 0.078 0.000 0.876 391 D CB 0.445 41.256 40.800 0.018 0.000 1.161 391 D HN 0.459 nan 8.370 nan 0.000 0.478 392 F N 3.000 122.997 119.950 0.078 0.000 2.333 392 F HA 0.009 4.549 4.527 0.021 0.000 0.300 392 F C 1.686 177.613 175.800 0.211 0.000 1.083 392 F CA 0.584 58.661 58.000 0.127 0.000 1.395 392 F CB -0.253 38.795 39.000 0.080 0.000 1.056 392 F HN 0.236 nan 8.300 nan 0.000 0.529 393 K N 0.306 120.408 120.400 -0.497 0.000 2.439 393 K HA -0.044 4.289 4.320 0.022 0.000 0.197 393 K C 0.818 177.441 176.600 0.038 0.000 1.041 393 K CA 0.899 56.996 56.287 -0.316 0.000 0.970 393 K CB -0.192 32.065 32.500 -0.405 0.000 0.773 393 K HN 0.332 nan 8.250 nan 0.000 0.479 394 N N -0.331 118.444 118.700 0.125 0.000 2.273 394 N HA 0.021 4.775 4.740 0.022 0.000 0.192 394 N C -0.292 175.404 175.510 0.309 0.000 1.132 394 N CA 0.055 53.245 53.050 0.233 0.000 0.887 394 N CB 0.740 39.357 38.487 0.218 0.000 1.048 394 N HN -0.170 nan 8.380 nan 0.000 0.490 395 V N 2.021 122.139 119.914 0.341 0.000 2.585 395 V HA 0.035 4.168 4.120 0.022 0.000 0.296 395 V C 0.336 176.693 176.094 0.437 0.000 1.035 395 V CA -0.164 62.384 62.300 0.412 0.000 1.084 395 V CB 0.295 32.406 31.823 0.480 0.000 0.953 395 V HN 0.193 nan 8.190 nan 0.000 0.483 396 C N 6.197 125.749 119.300 0.421 0.000 2.417 396 C HA 0.637 5.110 4.460 0.022 0.000 0.324 396 C C 0.004 175.250 174.990 0.426 0.000 1.240 396 C CA -0.825 58.448 59.018 0.425 0.000 1.632 396 C CB 1.069 29.049 27.740 0.399 0.000 2.241 396 C HN 0.807 nan 8.230 nan 0.000 0.499 397 L N 2.836 124.311 121.223 0.420 0.000 2.307 397 L HA 0.716 5.070 4.340 0.022 0.000 0.282 397 L C 0.097 177.195 176.870 0.380 0.000 1.051 397 L CA 0.763 55.826 54.840 0.372 0.000 0.804 397 L CB 1.396 43.650 42.059 0.324 0.000 1.197 397 L HN 0.725 nan 8.230 nan 0.000 0.431 398 S N 3.940 119.801 115.700 0.268 0.000 2.526 398 S HA 0.797 5.280 4.470 0.022 0.000 0.293 398 S C -1.070 173.535 174.600 0.007 0.000 1.092 398 S CA -0.541 57.761 58.200 0.170 0.000 0.980 398 S CB 1.071 64.436 63.200 0.277 0.000 1.048 398 S HN 0.471 nan 8.310 nan 0.000 0.483 399 I N 5.060 125.590 120.570 -0.066 0.000 2.378 399 I HA 0.607 4.790 4.170 0.022 0.000 0.291 399 I C -0.454 175.575 176.117 -0.147 0.000 0.992 399 I CA -0.628 60.556 61.300 -0.194 0.000 1.154 399 I CB 0.824 38.770 38.000 -0.089 0.000 1.315 399 I HN 0.707 nan 8.210 nan 0.000 0.448 400 I N 4.266 124.755 120.570 -0.135 0.000 2.499 400 I HA 0.718 4.902 4.170 0.022 0.000 0.288 400 I C 0.401 176.252 176.117 -0.444 0.000 1.048 400 I CA -0.434 60.721 61.300 -0.243 0.000 1.062 400 I CB 2.170 40.122 38.000 -0.080 0.000 1.238 400 I HN 0.722 nan 8.210 nan 0.000 0.426 401 G N 5.100 113.332 108.800 -0.947 0.000 2.524 401 G HA2 0.817 4.790 3.960 0.022 0.000 0.310 401 G HA3 0.817 4.790 3.960 0.022 0.000 0.310 401 G C -1.548 172.596 174.900 -1.260 0.000 1.279 401 G CA -0.378 43.782 45.100 -1.566 0.000 0.974 401 G HN 0.332 nan 8.290 nan 0.000 0.484 402 F N 0.010 119.694 119.950 -0.443 0.000 2.547 402 F HA 0.524 5.074 4.527 0.038 0.000 0.316 402 F C 0.189 175.945 175.800 -0.073 0.000 1.121 402 F CA -0.699 57.189 58.000 -0.188 0.000 0.911 402 F CB 2.708 41.662 39.000 -0.078 0.000 1.179 402 F HN 0.340 nan 8.300 nan 0.000 0.443 403 E N 1.305 121.557 120.200 0.087 0.000 2.317 403 E HA 0.800 5.163 4.350 0.022 0.000 0.270 403 E C -0.229 176.402 176.600 0.051 0.000 0.885 403 E CA -1.130 55.346 56.400 0.128 0.000 0.760 403 E CB 2.918 32.739 29.700 0.202 0.000 1.227 403 E HN 0.883 nan 8.360 nan 0.000 0.434 404 G N 1.611 110.461 108.800 0.083 0.000 2.340 404 G HA2 0.015 3.988 3.960 0.022 0.000 0.282 404 G HA3 0.015 3.988 3.960 0.022 0.000 0.282 404 G C -3.094 171.838 174.900 0.052 0.000 1.312 404 G CA -1.132 43.996 45.100 0.047 0.000 0.942 404 G HN 0.326 nan 8.290 nan 0.000 0.495 405 P HA 0.198 nan 4.420 nan 0.000 0.269 405 P C 0.824 178.142 177.300 0.030 0.000 1.209 405 P CA 0.023 63.145 63.100 0.036 0.000 0.776 405 P CB 0.973 32.689 31.700 0.027 0.000 0.876 406 K N 3.270 123.689 120.400 0.032 0.000 2.074 406 K HA -0.237 4.097 4.320 0.022 0.000 0.209 406 K C 1.419 178.031 176.600 0.020 0.000 1.048 406 K CA 1.795 58.097 56.287 0.025 0.000 0.926 406 K CB -0.147 32.367 32.500 0.024 0.000 0.713 406 K HN 0.232 nan 8.250 nan 0.000 0.444 407 K N 0.144 120.558 120.400 0.023 0.000 2.097 407 K HA -0.108 4.225 4.320 0.022 0.000 0.206 407 K C 2.036 178.675 176.600 0.066 0.000 1.049 407 K CA 1.512 57.817 56.287 0.030 0.000 0.933 407 K CB 0.023 32.531 32.500 0.013 0.000 0.717 407 K HN 0.031 nan 8.250 nan 0.000 0.442 408 V N 0.589 120.538 119.914 0.060 0.000 2.283 408 V HA -0.186 3.947 4.120 0.022 0.000 0.243 408 V C 2.225 178.377 176.094 0.097 0.000 1.039 408 V CA 1.305 63.667 62.300 0.104 0.000 1.016 408 V CB -0.276 31.547 31.823 0.001 0.000 0.650 408 V HN 0.051 nan 8.190 nan 0.000 0.449 409 V N 0.466 120.383 119.914 0.004 0.000 2.392 409 V HA -0.283 3.851 4.120 0.022 0.000 0.249 409 V C 2.312 178.320 176.094 -0.144 0.000 1.059 409 V CA 2.238 64.507 62.300 -0.053 0.000 1.051 409 V CB -0.712 31.107 31.823 -0.007 0.000 0.658 409 V HN 0.564 nan 8.190 nan 0.000 0.455 410 D N -0.662 119.698 120.400 -0.066 0.000 2.097 410 D HA -0.170 4.483 4.640 0.022 0.000 0.195 410 D C 1.872 178.110 176.300 -0.103 0.000 0.989 410 D CA 1.321 55.254 54.000 -0.111 0.000 0.827 410 D CB -0.311 40.468 40.800 -0.035 0.000 0.966 410 D HN 0.462 nan 8.370 nan 0.000 0.456 411 F N 1.280 121.173 119.950 -0.096 0.000 2.134 411 F HA -0.172 4.329 4.527 -0.044 0.000 0.299 411 F C 2.416 178.137 175.800 -0.132 0.000 1.097 411 F CA 1.638 59.586 58.000 -0.086 0.000 1.264 411 F CB -0.273 38.716 39.000 -0.018 0.000 1.001 411 F HN 0.091 nan 8.300 nan 0.000 0.479 412 H N -0.499 118.414 119.070 -0.262 0.000 2.357 412 H HA -0.108 4.463 4.556 0.024 0.000 0.301 412 H C 2.495 177.486 175.328 -0.563 0.000 1.082 412 H CA 1.368 57.228 56.048 -0.314 0.000 1.342 412 H CB -0.216 29.548 29.762 0.003 0.000 1.389 412 H HN 0.222 nan 8.280 nan 0.000 0.511 413 R N 0.923 120.889 120.500 -0.890 0.000 2.073 413 R HA -0.139 4.214 4.340 0.022 0.000 0.234 413 R C 2.606 178.319 176.300 -0.978 0.000 1.134 413 R CA 1.946 57.176 56.100 -1.451 0.000 0.952 413 R CB -0.456 28.897 30.300 -1.578 0.000 0.850 413 R HN 0.363 nan 8.270 nan 0.000 0.433 414 T N -1.247 112.908 114.554 -0.664 0.000 2.746 414 T HA -0.138 4.225 4.350 0.022 0.000 0.267 414 T C 2.068 176.557 174.700 -0.353 0.000 1.039 414 T CA 2.034 63.872 62.100 -0.437 0.000 1.142 414 T CB -0.369 68.326 68.868 -0.287 0.000 0.866 414 T HN 0.283 nan 8.240 nan 0.000 0.444 415 S N -0.067 115.343 115.700 -0.483 0.000 2.353 415 S HA -0.101 4.382 4.470 0.022 0.000 0.222 415 S C 2.107 176.573 174.600 -0.223 0.000 1.035 415 S CA 1.727 59.678 58.200 -0.416 0.000 1.025 415 S CB -0.811 62.001 63.200 -0.646 0.000 0.902 415 S HN 0.458 nan 8.310 nan 0.000 0.440 416 V N 1.314 121.130 119.914 -0.164 0.000 2.343 416 V HA -0.094 4.040 4.120 0.022 0.000 0.247 416 V C 2.241 178.380 176.094 0.076 0.000 1.051 416 V CA 1.747 64.051 62.300 0.007 0.000 1.036 416 V CB -0.885 31.076 31.823 0.230 0.000 0.654 416 V HN 0.467 nan 8.190 nan 0.000 0.451 417 F N 0.866 120.681 119.950 -0.225 0.000 2.171 417 F HA -0.122 4.421 4.527 0.026 0.000 0.300 417 F C 2.267 177.948 175.800 -0.198 0.000 1.090 417 F CA 1.398 59.252 58.000 -0.244 0.000 1.293 417 F CB -1.079 37.793 39.000 -0.214 0.000 1.013 417 F HN 0.329 nan 8.300 nan 0.000 0.486 418 D N 0.430 120.838 120.400 0.013 0.000 2.106 418 D HA -0.214 4.440 4.640 0.022 0.000 0.191 418 D C 2.233 178.498 176.300 -0.058 0.000 0.997 418 D CA 1.631 55.608 54.000 -0.039 0.000 0.834 418 D CB -0.278 40.481 40.800 -0.068 0.000 0.956 418 D HN 0.268 nan 8.370 nan 0.000 0.448 419 I N -0.004 120.524 120.570 -0.070 0.000 2.208 419 I HA -0.252 3.931 4.170 0.022 0.000 0.245 419 I C 2.424 178.497 176.117 -0.073 0.000 1.097 419 I CA 0.659 61.916 61.300 -0.071 0.000 1.363 419 I CB -0.260 37.693 38.000 -0.079 0.000 1.051 419 I HN 0.167 nan 8.210 nan 0.000 0.413 420 L N 0.434 121.580 121.223 -0.129 0.000 2.043 420 L HA -0.258 4.095 4.340 0.022 0.000 0.212 420 L C 2.788 179.566 176.870 -0.152 0.000 1.075 420 L CA 1.942 56.657 54.840 -0.208 0.000 0.752 420 L CB -0.826 40.882 42.059 -0.585 0.000 0.891 420 L HN 0.401 nan 8.230 nan 0.000 0.432 421 S N -0.576 115.045 115.700 -0.130 0.000 2.447 421 S HA -0.163 4.321 4.470 0.022 0.000 0.233 421 S C 1.802 176.388 174.600 -0.024 0.000 1.006 421 S CA 0.774 58.930 58.200 -0.073 0.000 0.957 421 S CB -0.272 62.898 63.200 -0.050 0.000 0.773 421 S HN 0.402 nan 8.310 nan 0.000 0.507 422 K N 1.203 121.593 120.400 -0.017 0.000 2.486 422 K HA 0.197 4.530 4.320 0.022 0.000 0.194 422 K C 0.573 177.202 176.600 0.048 0.000 1.033 422 K CA 0.419 56.710 56.287 0.008 0.000 1.004 422 K CB -0.039 32.456 32.500 -0.010 0.000 0.798 422 K HN 0.396 nan 8.250 nan 0.000 0.495 423 N N 0.258 119.005 118.700 0.078 0.000 2.338 423 N HA 0.129 4.883 4.740 0.022 0.000 0.251 423 N C -0.487 175.160 175.510 0.228 0.000 1.199 423 N CA 0.410 53.579 53.050 0.198 0.000 0.879 423 N CB 1.582 40.190 38.487 0.201 0.000 1.159 423 N HN 0.045 nan 8.380 nan 0.000 0.514 424 A N 0.102 122.955 122.820 0.055 0.000 2.860 424 A HA -0.215 4.118 4.320 0.022 0.000 0.267 424 A C 0.734 178.211 177.584 -0.178 0.000 1.421 424 A CA 0.856 52.845 52.037 -0.080 0.000 0.831 424 A CB -2.072 16.767 19.000 -0.268 0.000 1.041 424 A HN 0.464 nan 8.150 nan 0.000 0.623 425 A N -0.929 121.726 122.820 -0.275 0.000 2.462 425 A HA 0.564 4.898 4.320 0.022 0.000 0.243 425 A C -0.220 177.236 177.584 -0.213 0.000 1.076 425 A CA 0.706 52.358 52.037 -0.641 0.000 0.773 425 A CB 0.048 18.524 19.000 -0.874 0.000 1.010 425 A HN 1.663 nan 8.150 nan 0.000 0.493 426 F N 2.352 122.083 119.950 -0.366 0.000 2.460 426 F HA 0.573 5.114 4.527 0.024 0.000 0.341 426 F C 0.618 176.277 175.800 -0.235 0.000 1.130 426 F CA -0.641 57.219 58.000 -0.233 0.000 0.962 426 F CB 1.050 39.852 39.000 -0.329 0.000 1.171 426 F HN 0.682 nan 8.300 nan 0.000 0.436 427 G N 6.201 114.516 108.800 -0.808 0.000 2.378 427 G HA2 0.315 4.288 3.960 0.022 0.000 0.255 427 G HA3 0.315 4.288 3.960 0.022 0.000 0.255 427 G C 0.291 174.566 174.900 -1.041 0.000 1.270 427 G CA -0.495 43.940 45.100 -1.108 0.000 0.876 427 G HN 0.849 nan 8.290 nan 0.000 0.521 428 L N 2.034 122.804 121.223 -0.755 0.000 2.590 428 L HA 0.345 4.698 4.340 0.022 0.000 0.227 428 L C 1.486 178.282 176.870 -0.123 0.000 1.099 428 L CA 0.590 55.249 54.840 -0.302 0.000 0.872 428 L CB -0.571 41.492 42.059 0.006 0.000 1.088 428 L HN 0.940 nan 8.230 nan 0.000 0.479 429 G N 0.377 109.057 108.800 -0.200 0.000 2.655 429 G HA2 -0.185 3.788 3.960 0.022 0.000 0.680 429 G HA3 -0.185 3.788 3.960 0.022 0.000 0.680 429 G C -0.231 174.823 174.900 0.257 0.000 1.302 429 G CA -0.361 44.773 45.100 0.057 0.000 0.872 429 G HN 0.255 nan 8.290 nan 0.000 0.540 430 S N -0.453 115.359 115.700 0.187 0.000 2.681 430 S HA 0.977 5.461 4.470 0.022 0.000 0.270 430 S C 0.435 175.139 174.600 0.172 0.000 1.209 430 S CA 0.688 58.926 58.200 0.063 0.000 0.988 430 S CB 1.866 64.887 63.200 -0.299 0.000 1.006 430 S HN 2.553 nan 8.310 nan 0.000 0.558 431 A N 0.187 123.073 122.820 0.110 0.000 2.556 431 A HA 0.816 5.149 4.320 0.022 0.000 0.294 431 A C -3.173 174.394 177.584 -0.028 0.000 1.091 431 A CA -1.937 50.069 52.037 -0.051 0.000 0.704 431 A CB 0.248 19.027 19.000 -0.368 0.000 1.300 431 A HN 0.635 nan 8.150 nan 0.000 0.406 432 P HA 0.362 nan 4.420 nan 0.000 0.266 432 P C 1.128 178.397 177.300 -0.053 0.000 1.195 432 P CA 1.801 64.883 63.100 -0.030 0.000 0.768 432 P CB 0.507 32.184 31.700 -0.038 0.000 0.838 433 G N 3.332 112.117 108.800 -0.025 0.000 2.672 433 G HA2 -0.352 3.621 3.960 0.022 0.000 0.324 433 G HA3 -0.352 3.621 3.960 0.022 0.000 0.324 433 G C 0.264 175.065 174.900 -0.165 0.000 1.286 433 G CA 0.543 45.611 45.100 -0.054 0.000 1.004 433 G HN 0.605 nan 8.290 nan 0.000 0.548 434 K N 1.374 121.591 120.400 -0.306 0.000 2.440 434 K HA 0.241 4.574 4.320 0.022 0.000 0.206 434 K C 2.346 178.717 176.600 -0.380 0.000 1.025 434 K CA 0.827 56.737 56.287 -0.627 0.000 1.135 434 K CB 0.324 32.418 32.500 -0.676 0.000 0.856 434 K HN 0.661 nan 8.250 nan 0.000 0.502 435 T N -1.387 113.024 114.554 -0.240 0.000 2.737 435 T HA -0.240 4.123 4.350 0.022 0.000 0.269 435 T C 1.605 176.178 174.700 -0.212 0.000 1.040 435 T CA 0.862 62.827 62.100 -0.226 0.000 1.142 435 T CB -0.459 68.266 68.868 -0.238 0.000 0.861 435 T HN 0.422 nan 8.240 nan 0.000 0.456 436 W N 1.791 122.962 121.300 -0.215 0.000 2.318 436 W HA 0.042 4.716 4.660 0.024 0.000 0.313 436 W C 2.930 179.325 176.519 -0.206 0.000 1.221 436 W CA 0.815 58.062 57.345 -0.163 0.000 1.266 436 W CB -0.276 29.166 29.460 -0.031 0.000 1.150 436 W HN 0.380 nan 8.180 nan 0.000 0.496 437 A N -0.702 122.109 122.820 -0.016 0.000 2.218 437 A HA -0.018 4.316 4.320 0.022 0.000 0.209 437 A C 1.451 178.792 177.584 -0.405 0.000 1.168 437 A CA 0.780 52.718 52.037 -0.164 0.000 0.804 437 A CB -0.409 18.490 19.000 -0.168 0.000 0.834 437 A HN 0.348 nan 8.150 nan 0.000 0.482 438 E N -0.570 119.398 120.200 -0.387 0.000 2.478 438 E HA -0.025 4.338 4.350 0.022 0.000 0.194 438 E C 1.399 177.736 176.600 -0.440 0.000 1.045 438 E CA 0.295 56.399 56.400 -0.493 0.000 0.868 438 E CB 0.129 29.709 29.700 -0.200 0.000 0.885 438 E HN 0.399 nan 8.360 nan 0.000 0.505 439 K N 0.739 120.912 120.400 -0.378 0.000 2.228 439 K HA -0.061 4.272 4.320 0.022 0.000 0.202 439 K C 1.892 178.248 176.600 -0.407 0.000 1.051 439 K CA 0.507 56.564 56.287 -0.384 0.000 0.960 439 K CB 0.106 32.353 32.500 -0.421 0.000 0.743 439 K HN 0.086 nan 8.250 nan 0.000 0.458 440 R N -0.307 119.951 120.500 -0.404 0.000 2.159 440 R HA -0.175 4.178 4.340 0.022 0.000 0.237 440 R C 1.345 177.556 176.300 -0.148 0.000 1.131 440 R CA 1.551 57.453 56.100 -0.330 0.000 0.982 440 R CB -0.903 29.175 30.300 -0.371 0.000 0.868 440 R HN 0.340 nan 8.270 nan 0.000 0.453 441 Y N 1.320 121.593 120.300 -0.044 0.000 2.403 441 Y HA -0.140 4.424 4.550 0.023 0.000 0.291 441 Y C 1.443 177.469 175.900 0.211 0.000 1.143 441 Y CA 0.276 58.450 58.100 0.123 0.000 1.257 441 Y CB 0.007 38.589 38.460 0.202 0.000 0.984 441 Y HN 0.125 nan 8.280 nan 0.000 0.550 442 D N -0.150 120.365 120.400 0.193 0.000 2.333 442 D HA -0.042 4.611 4.640 0.022 0.000 0.208 442 D C 2.052 178.494 176.300 0.236 0.000 0.984 442 D CA 0.410 54.561 54.000 0.251 0.000 0.873 442 D CB -0.123 40.604 40.800 -0.122 0.000 0.935 442 D HN 0.289 nan 8.370 nan 0.000 0.521 443 L N 1.431 122.650 121.223 -0.007 0.000 1.997 443 L HA -0.177 4.177 4.340 0.022 0.000 0.216 443 L C -0.457 176.486 176.870 0.122 0.000 1.074 443 L CA 1.562 56.444 54.840 0.071 0.000 0.763 443 L CB -1.720 40.331 42.059 -0.013 0.000 0.890 443 L HN 0.127 nan 8.230 nan 0.000 0.434 444 P HA -0.199 nan 4.420 nan 0.000 0.222 444 P C 1.180 178.415 177.300 -0.108 0.000 1.147 444 P CA 1.487 64.379 63.100 -0.347 0.000 0.790 444 P CB -0.116 30.859 31.700 -1.208 0.000 0.780 445 Y N -0.449 119.958 120.300 0.178 0.000 2.274 445 Y HA -0.100 4.463 4.550 0.022 0.000 0.290 445 Y C 2.543 178.613 175.900 0.282 0.000 1.145 445 Y CA 0.702 58.983 58.100 0.302 0.000 1.203 445 Y CB -0.924 37.749 38.460 0.356 0.000 0.984 445 Y HN -0.098 nan 8.280 nan 0.000 0.533 446 I N 0.049 120.883 120.570 0.440 0.000 2.546 446 I HA -0.224 3.959 4.170 0.022 0.000 0.255 446 I C 2.681 178.959 176.117 0.269 0.000 1.163 446 I CA 0.884 62.362 61.300 0.298 0.000 1.457 446 I CB -0.135 37.973 38.000 0.180 0.000 1.092 446 I HN 0.108 nan 8.210 nan 0.000 0.434 447 R N 0.692 121.317 120.500 0.210 0.000 2.081 447 R HA -0.199 4.154 4.340 0.022 0.000 0.235 447 R C 1.736 178.128 176.300 0.154 0.000 1.131 447 R CA 2.128 58.319 56.100 0.152 0.000 0.960 447 R CB -0.324 30.027 30.300 0.084 0.000 0.856 447 R HN 0.334 nan 8.270 nan 0.000 0.436 448 D N 0.097 120.600 120.400 0.172 0.000 2.123 448 D HA -0.203 4.450 4.640 0.022 0.000 0.196 448 D C 1.610 178.026 176.300 0.193 0.000 0.992 448 D CA 1.179 55.269 54.000 0.150 0.000 0.833 448 D CB -0.373 40.529 40.800 0.169 0.000 0.954 448 D HN 0.249 nan 8.370 nan 0.000 0.455 449 F N 1.409 121.447 119.950 0.148 0.000 2.102 449 F HA -0.138 4.402 4.527 0.022 0.000 0.298 449 F C 2.210 178.136 175.800 0.209 0.000 1.105 449 F CA 1.071 59.179 58.000 0.181 0.000 1.239 449 F CB -0.139 38.925 39.000 0.107 0.000 0.991 449 F HN -0.129 nan 8.300 nan 0.000 0.474 450 L N -0.116 121.239 121.223 0.220 0.000 2.012 450 L HA -0.269 4.084 4.340 0.022 0.000 0.210 450 L C 2.461 179.362 176.870 0.052 0.000 1.073 450 L CA 1.376 56.285 54.840 0.115 0.000 0.748 450 L CB -0.961 41.176 42.059 0.131 0.000 0.891 450 L HN 0.242 nan 8.230 nan 0.000 0.431 451 L N -0.484 120.771 121.223 0.053 0.000 2.201 451 L HA -0.195 4.158 4.340 0.022 0.000 0.212 451 L C 1.821 178.650 176.870 -0.069 0.000 1.105 451 L CA 0.825 55.677 54.840 0.020 0.000 0.775 451 L CB -0.475 41.587 42.059 0.005 0.000 0.913 451 L HN 0.270 nan 8.230 nan 0.000 0.440 452 D N -1.316 118.995 120.400 -0.148 0.000 2.363 452 D HA -0.062 4.591 4.640 0.022 0.000 0.220 452 D C 0.480 176.406 176.300 -0.625 0.000 0.994 452 D CA 0.947 54.733 54.000 -0.358 0.000 0.890 452 D CB 0.054 40.600 40.800 -0.423 0.000 0.906 452 D HN 0.415 nan 8.370 nan 0.000 0.530 453 H N -0.578 118.338 119.070 -0.256 0.000 2.676 453 H HA 0.206 4.775 4.556 0.022 0.000 0.238 453 H C -0.185 175.073 175.328 -0.116 0.000 1.276 453 H CA -0.393 55.511 56.048 -0.239 0.000 0.983 453 H CB 0.069 29.591 29.762 -0.400 0.000 2.000 453 H HN -0.210 nan 8.280 nan 0.000 0.584 454 N N 0.387 119.086 118.700 -0.001 0.000 2.776 454 N HA -0.178 4.575 4.740 0.022 0.000 0.250 454 N C -0.928 174.642 175.510 0.100 0.000 1.112 454 N CA 0.924 54.004 53.050 0.051 0.000 0.733 454 N CB -0.766 37.738 38.487 0.030 0.000 1.097 454 N HN 0.501 nan 8.380 nan 0.000 0.558 455 M N -0.492 119.173 119.600 0.109 0.000 2.719 455 M HA 0.712 5.205 4.480 0.022 0.000 0.291 455 M C -0.775 175.663 176.300 0.230 0.000 1.264 455 M CA -0.701 54.659 55.300 0.101 0.000 0.811 455 M CB 2.114 34.728 32.600 0.024 0.000 1.756 455 M HN 0.240 nan 8.290 nan 0.000 0.464 456 W N -0.169 121.198 121.300 0.112 0.000 3.137 456 W HA 0.816 5.489 4.660 0.022 0.000 0.324 456 W C -2.658 173.915 176.519 0.090 0.000 1.253 456 W CA -1.041 56.355 57.345 0.085 0.000 1.183 456 W CB 0.588 30.132 29.460 0.139 0.000 1.424 456 W HN 0.591 nan 8.180 nan 0.000 0.566 457 V N 1.876 122.009 119.914 0.365 0.000 2.932 457 V HA 0.529 4.663 4.120 0.022 0.000 0.307 457 V C -1.700 174.510 176.094 0.192 0.000 1.147 457 V CA -0.034 62.365 62.300 0.165 0.000 0.951 457 V CB 1.963 33.842 31.823 0.093 0.000 1.031 457 V HN 0.737 nan 8.190 nan 0.000 0.426 458 D N 2.266 122.602 120.400 -0.106 0.000 2.636 458 D HA 0.775 5.428 4.640 0.022 0.000 0.275 458 D C -1.149 174.707 176.300 -0.741 0.000 1.130 458 D CA 0.220 54.018 54.000 -0.338 0.000 1.031 458 D CB 2.554 43.234 40.800 -0.199 0.000 1.451 458 D HN 0.859 nan 8.370 nan 0.000 0.505 459 V N -2.293 117.375 119.914 -0.410 0.000 3.007 459 V HA 1.018 5.151 4.120 0.022 0.000 0.311 459 V C -1.279 174.842 176.094 0.045 0.000 1.120 459 V CA -0.849 61.325 62.300 -0.209 0.000 0.980 459 V CB 1.308 33.038 31.823 -0.156 0.000 1.033 459 V HN 0.765 nan 8.190 nan 0.000 0.429 460 A N 2.140 125.012 122.820 0.088 0.000 2.408 460 A HA 0.821 5.155 4.320 0.022 0.000 0.295 460 A C -0.825 176.727 177.584 -0.054 0.000 1.040 460 A CA -0.449 51.651 52.037 0.104 0.000 0.707 460 A CB 1.649 20.797 19.000 0.248 0.000 1.235 460 A HN 1.105 nan 8.150 nan 0.000 0.418 461 E N 1.120 121.262 120.200 -0.096 0.000 2.199 461 E HA 0.706 5.070 4.350 0.022 0.000 0.269 461 E C -0.994 175.646 176.600 0.067 0.000 0.899 461 E CA -0.318 56.040 56.400 -0.071 0.000 0.772 461 E CB 1.882 31.554 29.700 -0.046 0.000 1.155 461 E HN 0.629 nan 8.360 nan 0.000 0.408 462 T N 1.474 116.084 114.554 0.093 0.000 2.889 462 T HA 0.341 4.704 4.350 0.022 0.000 0.315 462 T C -1.286 173.470 174.700 0.093 0.000 1.291 462 T CA -0.567 61.597 62.100 0.106 0.000 1.028 462 T CB 1.483 70.440 68.868 0.148 0.000 1.235 462 T HN 0.524 nan 8.240 nan 0.000 0.491 463 T N 0.566 115.164 114.554 0.072 0.000 2.767 463 T HA 0.740 5.103 4.350 0.022 0.000 0.284 463 T C -0.530 174.190 174.700 0.033 0.000 0.973 463 T CA -0.676 61.459 62.100 0.059 0.000 0.996 463 T CB 1.188 70.047 68.868 -0.015 0.000 0.927 463 T HN 0.565 nan 8.240 nan 0.000 0.456 464 V N 3.458 123.384 119.914 0.019 0.000 2.789 464 V HA 0.711 4.844 4.120 0.022 0.000 0.311 464 V C 0.251 176.313 176.094 -0.054 0.000 1.073 464 V CA -0.524 61.782 62.300 0.011 0.000 0.921 464 V CB 2.367 34.220 31.823 0.051 0.000 1.009 464 V HN 1.364 nan 8.190 nan 0.000 0.426 465 S N 4.848 120.532 115.700 -0.027 0.000 2.576 465 S HA 0.155 4.638 4.470 0.022 0.000 0.272 465 S C 0.765 175.336 174.600 -0.048 0.000 1.352 465 S CA 0.319 58.493 58.200 -0.044 0.000 1.021 465 S CB 0.227 63.443 63.200 0.025 0.000 0.887 465 S HN 0.699 nan 8.310 nan 0.000 0.542 466 Y N 1.482 121.799 120.300 0.029 0.000 2.207 466 Y HA -0.133 4.430 4.550 0.023 0.000 0.287 466 Y C 2.819 178.730 175.900 0.018 0.000 1.156 466 Y CA 1.362 59.463 58.100 0.003 0.000 1.182 466 Y CB -0.786 37.660 38.460 -0.023 0.000 0.979 466 Y HN 0.881 nan 8.280 nan 0.000 0.521 467 A N 0.527 123.454 122.820 0.179 0.000 1.917 467 A HA -0.235 4.098 4.320 0.022 0.000 0.219 467 A C 1.786 179.452 177.584 0.138 0.000 1.182 467 A CA 2.229 54.342 52.037 0.127 0.000 0.633 467 A CB -0.505 18.552 19.000 0.094 0.000 0.819 467 A HN 0.445 nan 8.150 nan 0.000 0.448 468 N N -1.026 117.760 118.700 0.143 0.000 2.254 468 N HA 0.066 4.819 4.740 0.022 0.000 0.190 468 N C 1.314 176.918 175.510 0.157 0.000 1.107 468 N CA 0.449 53.618 53.050 0.199 0.000 0.869 468 N CB 0.123 38.752 38.487 0.237 0.000 0.983 468 N HN 0.410 nan 8.380 nan 0.000 0.487 469 L N 1.579 122.874 121.223 0.121 0.000 1.970 469 L HA -0.173 4.180 4.340 0.022 0.000 0.212 469 L C 1.855 178.840 176.870 0.192 0.000 1.071 469 L CA 1.999 56.905 54.840 0.110 0.000 0.751 469 L CB -0.586 41.508 42.059 0.058 0.000 0.889 469 L HN 0.087 nan 8.230 nan 0.000 0.432 470 Q N -1.207 118.720 119.800 0.212 0.000 2.187 470 Q HA -0.110 4.243 4.340 0.022 0.000 0.199 470 Q C 1.992 178.187 176.000 0.325 0.000 0.957 470 Q CA 1.784 57.788 55.803 0.335 0.000 0.857 470 Q CB -0.187 28.705 28.738 0.256 0.000 0.929 470 Q HN 0.795 nan 8.270 nan 0.000 0.453 471 T N -0.010 114.655 114.554 0.186 0.000 2.737 471 T HA -0.132 4.231 4.350 0.022 0.000 0.265 471 T C 1.841 176.424 174.700 -0.195 0.000 1.038 471 T CA 0.857 63.022 62.100 0.109 0.000 1.144 471 T CB -0.393 68.623 68.868 0.246 0.000 0.866 471 T HN 0.140 nan 8.240 nan 0.000 0.434 472 L N 0.198 121.153 121.223 -0.446 0.000 2.012 472 L HA 0.060 4.413 4.340 0.022 0.000 0.210 472 L C 2.333 179.121 176.870 -0.137 0.000 1.073 472 L CA 1.707 56.078 54.840 -0.783 0.000 0.748 472 L CB -1.224 40.577 42.059 -0.430 0.000 0.891 472 L HN 0.512 nan 8.230 nan 0.000 0.431 473 W N 1.119 122.389 121.300 -0.049 0.000 2.315 473 W HA -0.312 4.363 4.660 0.025 0.000 0.323 473 W C 2.768 179.295 176.519 0.013 0.000 1.233 473 W CA 2.891 60.271 57.345 0.059 0.000 1.267 473 W CB -0.471 28.974 29.460 -0.025 0.000 1.160 473 W HN 0.224 nan 8.180 nan 0.000 0.474 474 K N -0.176 120.109 120.400 -0.192 0.000 2.026 474 K HA -0.256 4.078 4.320 0.022 0.000 0.208 474 K C 1.954 178.394 176.600 -0.266 0.000 1.048 474 K CA 2.081 58.119 56.287 -0.415 0.000 0.929 474 K CB -0.735 31.682 32.500 -0.138 0.000 0.713 474 K HN 0.067 nan 8.250 nan 0.000 0.439 475 D N 0.061 120.361 120.400 -0.166 0.000 2.097 475 D HA -0.090 4.564 4.640 0.022 0.000 0.197 475 D C 1.722 177.939 176.300 -0.139 0.000 0.984 475 D CA 1.373 55.309 54.000 -0.105 0.000 0.826 475 D CB -0.108 40.676 40.800 -0.028 0.000 0.973 475 D HN 0.328 nan 8.370 nan 0.000 0.460 476 A N 0.767 123.460 122.820 -0.212 0.000 1.877 476 A HA -0.203 4.131 4.320 0.022 0.000 0.216 476 A C 2.184 179.615 177.584 -0.255 0.000 1.186 476 A CA 1.813 53.672 52.037 -0.296 0.000 0.620 476 A CB -0.486 18.174 19.000 -0.567 0.000 0.822 476 A HN 0.215 nan 8.150 nan 0.000 0.443 477 K N -0.529 119.717 120.400 -0.257 0.000 2.063 477 K HA -0.193 4.140 4.320 0.022 0.000 0.208 477 K C 2.399 178.938 176.600 -0.102 0.000 1.048 477 K CA 1.792 57.952 56.287 -0.211 0.000 0.928 477 K CB -0.224 32.051 32.500 -0.374 0.000 0.713 477 K HN 0.619 nan 8.250 nan 0.000 0.442 478 Q N -0.125 119.595 119.800 -0.132 0.000 2.050 478 Q HA -0.133 4.220 4.340 0.022 0.000 0.202 478 Q C 2.177 178.168 176.000 -0.014 0.000 0.980 478 Q CA 1.883 57.645 55.803 -0.068 0.000 0.840 478 Q CB -0.178 28.513 28.738 -0.078 0.000 0.898 478 Q HN 0.318 nan 8.270 nan 0.000 0.424 479 T N 0.981 115.523 114.554 -0.021 0.000 2.684 479 T HA -0.180 4.183 4.350 0.022 0.000 0.267 479 T C 1.396 176.117 174.700 0.035 0.000 1.036 479 T CA 1.332 63.428 62.100 -0.006 0.000 1.148 479 T CB -0.415 68.434 68.868 -0.031 0.000 0.863 479 T HN 0.257 nan 8.240 nan 0.000 0.436 480 F N 1.731 121.630 119.950 -0.085 0.000 2.075 480 F HA -0.111 4.430 4.527 0.023 0.000 0.297 480 F C 2.278 178.192 175.800 0.190 0.000 1.113 480 F CA 0.873 58.877 58.000 0.008 0.000 1.218 480 F CB -0.614 38.338 39.000 -0.080 0.000 0.984 480 F HN -0.106 nan 8.300 nan 0.000 0.472 481 V N 1.080 121.115 119.914 0.202 0.000 2.255 481 V HA -0.349 3.784 4.120 0.022 0.000 0.247 481 V C 2.539 178.664 176.094 0.051 0.000 1.051 481 V CA 2.411 64.788 62.300 0.128 0.000 1.018 481 V CB -0.828 31.070 31.823 0.124 0.000 0.641 481 V HN 0.343 nan 8.190 nan 0.000 0.445 482 K N -0.409 120.005 120.400 0.023 0.000 2.063 482 K HA -0.302 4.031 4.320 0.022 0.000 0.208 482 K C 2.240 178.807 176.600 -0.054 0.000 1.048 482 K CA 2.272 58.554 56.287 -0.008 0.000 0.928 482 K CB -0.356 32.139 32.500 -0.009 0.000 0.713 482 K HN 0.679 nan 8.250 nan 0.000 0.442 483 H N -0.670 118.278 119.070 -0.204 0.000 2.353 483 H HA -0.159 4.410 4.556 0.022 0.000 0.298 483 H C 1.531 176.574 175.328 -0.474 0.000 1.103 483 H CA 2.506 58.330 56.048 -0.373 0.000 1.293 483 H CB -0.202 29.242 29.762 -0.530 0.000 1.372 483 H HN 0.233 nan 8.280 nan 0.000 0.501 484 F N 0.052 119.845 119.950 -0.262 0.000 2.317 484 F HA 0.104 4.644 4.527 0.022 0.000 0.293 484 F C 2.587 178.289 175.800 -0.163 0.000 1.085 484 F CA 0.791 58.641 58.000 -0.251 0.000 1.390 484 F CB -0.095 38.776 39.000 -0.214 0.000 1.077 484 F HN 0.090 nan 8.300 nan 0.000 0.517 485 K N 0.643 121.070 120.400 0.045 0.000 2.152 485 K HA -0.191 4.143 4.320 0.022 0.000 0.206 485 K C 1.216 177.799 176.600 -0.027 0.000 1.048 485 K CA 1.932 58.229 56.287 0.017 0.000 0.933 485 K CB -0.150 32.361 32.500 0.017 0.000 0.721 485 K HN 0.078 nan 8.250 nan 0.000 0.447 486 D N 0.523 120.875 120.400 -0.080 0.000 2.312 486 D HA -0.103 4.550 4.640 0.022 0.000 0.211 486 D C 1.230 177.470 176.300 -0.100 0.000 0.964 486 D CA 0.921 54.866 54.000 -0.092 0.000 0.877 486 D CB 0.146 40.879 40.800 -0.111 0.000 0.924 486 D HN 0.412 nan 8.370 nan 0.000 0.515 487 Q N -0.515 119.213 119.800 -0.119 0.000 2.360 487 Q HA 0.221 4.574 4.340 0.022 0.000 0.202 487 Q C 0.816 176.806 176.000 -0.017 0.000 0.915 487 Q CA 0.227 55.980 55.803 -0.084 0.000 0.943 487 Q CB 0.726 29.396 28.738 -0.114 0.000 1.064 487 Q HN 0.220 nan 8.270 nan 0.000 0.511 488 G N 1.765 110.563 108.800 -0.005 0.000 2.221 488 G HA2 -0.265 3.708 3.960 0.022 0.000 0.265 488 G HA3 -0.265 3.708 3.960 0.022 0.000 0.265 488 G C -0.085 174.838 174.900 0.038 0.000 1.041 488 G CA 0.131 45.240 45.100 0.015 0.000 0.807 488 G HN 0.325 nan 8.290 nan 0.000 0.502 489 I N 1.190 121.800 120.570 0.067 0.000 2.406 489 I HA 0.339 4.522 4.170 0.022 0.000 0.290 489 I C -1.949 174.203 176.117 0.057 0.000 0.999 489 I CA -2.679 58.670 61.300 0.081 0.000 1.124 489 I CB 2.290 40.385 38.000 0.159 0.000 1.289 489 I HN -0.123 nan 8.210 nan 0.000 0.441 490 P HA 0.269 nan 4.420 nan 0.000 0.271 490 P C -0.999 176.268 177.300 -0.056 0.000 1.216 490 P CA -0.117 62.984 63.100 0.003 0.000 0.776 490 P CB 1.186 32.885 31.700 -0.001 0.000 0.881 491 A N 2.324 125.151 122.820 0.011 0.000 2.549 491 A HA 0.680 5.013 4.320 0.022 0.000 0.297 491 A C -2.200 175.560 177.584 0.293 0.000 1.061 491 A CA -0.550 51.512 52.037 0.042 0.000 0.690 491 A CB 1.299 20.229 19.000 -0.117 0.000 1.287 491 A HN 0.613 nan 8.150 nan 0.000 0.402 492 W N 1.567 122.972 121.300 0.175 0.000 3.032 492 W HA 0.766 5.439 4.660 0.022 0.000 0.335 492 W C -1.868 174.770 176.519 0.198 0.000 1.154 492 W CA -0.569 56.866 57.345 0.150 0.000 1.204 492 W CB 1.395 30.874 29.460 0.032 0.000 1.416 492 W HN 0.819 nan 8.180 nan 0.000 0.521 493 I N 7.039 127.219 120.570 -0.649 0.000 2.680 493 I HA 0.568 4.751 4.170 0.022 0.000 0.291 493 I C -0.922 174.696 176.117 -0.833 0.000 1.244 493 I CA -0.366 60.561 61.300 -0.623 0.000 1.042 493 I CB 0.795 38.598 38.000 -0.329 0.000 1.277 493 I HN 0.786 nan 8.210 nan 0.000 0.423 494 C N 4.999 123.919 119.300 -0.632 0.000 3.108 494 C HA 1.071 5.544 4.460 0.022 0.000 0.321 494 C C -0.388 174.623 174.990 0.036 0.000 1.357 494 C CA 0.047 58.894 59.018 -0.286 0.000 1.562 494 C CB 1.008 28.591 27.740 -0.263 0.000 2.003 494 C HN 1.163 nan 8.230 nan 0.000 0.460 495 A N 0.527 123.415 122.820 0.114 0.000 2.606 495 A HA 0.945 5.278 4.320 0.022 0.000 0.293 495 A C -1.043 176.595 177.584 0.091 0.000 1.082 495 A CA -0.333 51.707 52.037 0.004 0.000 0.685 495 A CB 1.289 20.187 19.000 -0.169 0.000 1.284 495 A HN 1.734 nan 8.150 nan 0.000 0.408 496 H N -0.475 118.603 119.070 0.013 0.000 2.985 496 H HA 0.741 5.310 4.556 0.022 0.000 0.360 496 H C -1.787 173.486 175.328 -0.091 0.000 1.221 496 H CA -1.001 55.009 56.048 -0.063 0.000 1.121 496 H CB 1.335 30.982 29.762 -0.191 0.000 1.854 496 H HN 0.508 nan 8.280 nan 0.000 0.551 497 I N 1.978 122.542 120.570 -0.010 0.000 2.354 497 I HA 0.078 4.261 4.170 0.022 0.000 0.292 497 I C 1.043 177.117 176.117 -0.071 0.000 0.989 497 I CA -0.394 60.870 61.300 -0.060 0.000 1.188 497 I CB 2.099 40.034 38.000 -0.109 0.000 1.342 497 I HN 0.796 nan 8.210 nan 0.000 0.457 498 S N 4.402 120.092 115.700 -0.017 0.000 2.514 498 S HA 0.268 4.751 4.470 0.022 0.000 0.223 498 S C 0.494 174.895 174.600 -0.332 0.000 1.046 498 S CA 0.130 58.278 58.200 -0.086 0.000 0.914 498 S CB 0.290 63.584 63.200 0.157 0.000 0.807 498 S HN 0.622 nan 8.310 nan 0.000 0.497 499 H N 0.895 119.893 119.070 -0.120 0.000 3.012 499 H HA 0.496 5.066 4.556 0.022 0.000 0.367 499 H C -1.020 174.024 175.328 -0.474 0.000 1.211 499 H CA -0.144 55.734 56.048 -0.283 0.000 1.139 499 H CB 1.921 31.491 29.762 -0.319 0.000 1.838 499 H HN 0.421 nan 8.280 nan 0.000 0.550 500 T N -0.621 113.667 114.554 -0.444 0.000 2.924 500 T HA 0.704 5.068 4.350 0.022 0.000 0.291 500 T C -0.927 173.363 174.700 -0.683 0.000 1.045 500 T CA -0.639 61.171 62.100 -0.482 0.000 1.015 500 T CB 1.882 70.653 68.868 -0.162 0.000 1.103 500 T HN 0.443 nan 8.240 nan 0.000 0.496 501 Y N -0.751 119.542 120.300 -0.012 0.000 2.698 501 Y HA 0.443 5.007 4.550 0.023 0.000 0.332 501 Y C 2.165 178.099 175.900 0.057 0.000 1.119 501 Y CA -1.257 56.844 58.100 0.002 0.000 1.109 501 Y CB 0.948 39.384 38.460 -0.039 0.000 1.308 501 Y HN 0.673 nan 8.280 nan 0.000 0.499 502 T N 0.183 114.877 114.554 0.234 0.000 2.653 502 T HA -0.239 4.124 4.350 0.022 0.000 0.268 502 T C 1.052 175.896 174.700 0.240 0.000 1.035 502 T CA 2.349 64.554 62.100 0.175 0.000 1.154 502 T CB -0.294 68.643 68.868 0.115 0.000 0.862 502 T HN 0.532 nan 8.240 nan 0.000 0.441 503 N N 0.618 119.441 118.700 0.206 0.000 2.299 503 N HA 0.325 5.079 4.740 0.022 0.000 0.246 503 N C -0.165 175.349 175.510 0.006 0.000 1.254 503 N CA 0.079 53.266 53.050 0.227 0.000 0.879 503 N CB 0.681 39.245 38.487 0.128 0.000 1.214 503 N HN 0.433 nan 8.380 nan 0.000 0.510 504 G N -0.983 107.650 108.800 -0.278 0.000 2.489 504 G HA2 0.480 4.454 3.960 0.022 0.000 0.305 504 G HA3 0.480 4.454 3.960 0.022 0.000 0.305 504 G C -1.716 172.900 174.900 -0.472 0.000 1.311 504 G CA -0.033 44.733 45.100 -0.557 0.000 0.813 504 G HN 0.484 nan 8.290 nan 0.000 0.480 505 V N -3.407 116.346 119.914 -0.268 0.000 3.181 505 V HA 0.777 4.910 4.120 0.022 0.000 0.308 505 V C -0.422 175.722 176.094 0.082 0.000 1.214 505 V CA -1.076 61.134 62.300 -0.150 0.000 1.053 505 V CB 1.291 32.967 31.823 -0.244 0.000 1.069 505 V HN 1.502 nan 8.190 nan 0.000 0.441 506 C N 3.585 122.950 119.300 0.107 0.000 2.303 506 C HA 0.774 5.247 4.460 0.022 0.000 0.341 506 C C -0.222 174.804 174.990 0.061 0.000 1.244 506 C CA -0.295 58.826 59.018 0.171 0.000 1.765 506 C CB -0.883 27.020 27.740 0.271 0.000 2.379 506 C HN 0.965 nan 8.230 nan 0.000 0.530 507 L N 7.155 128.387 121.223 0.015 0.000 2.307 507 L HA 0.562 4.915 4.340 0.022 0.000 0.284 507 L C -1.127 175.654 176.870 -0.149 0.000 1.023 507 L CA -0.212 54.561 54.840 -0.112 0.000 0.810 507 L CB 1.154 43.114 42.059 -0.166 0.000 1.231 507 L HN 0.735 nan 8.230 nan 0.000 0.423 508 Y N 5.002 125.032 120.300 -0.449 0.000 2.326 508 Y HA 0.561 5.124 4.550 0.022 0.000 0.331 508 Y C -1.368 174.273 175.900 -0.431 0.000 0.962 508 Y CA -0.747 57.115 58.100 -0.397 0.000 1.167 508 Y CB 1.066 39.161 38.460 -0.608 0.000 1.148 508 Y HN 0.522 nan 8.280 nan 0.000 0.463 509 F N 6.468 126.365 119.950 -0.088 0.000 2.404 509 F HA 0.567 5.108 4.527 0.023 0.000 0.339 509 F C -0.300 175.558 175.800 0.096 0.000 1.105 509 F CA -0.608 57.414 58.000 0.036 0.000 1.087 509 F CB 1.114 40.140 39.000 0.043 0.000 1.143 509 F HN 0.242 nan 8.300 nan 0.000 0.491 510 I N 4.646 125.413 120.570 0.328 0.000 2.418 510 I HA 0.387 4.570 4.170 0.022 0.000 0.287 510 I C -1.094 175.099 176.117 0.128 0.000 1.008 510 I CA -0.737 60.693 61.300 0.216 0.000 1.104 510 I CB 1.203 39.399 38.000 0.326 0.000 1.264 510 I HN 0.392 nan 8.210 nan 0.000 0.438 511 F N 4.548 124.476 119.950 -0.035 0.000 2.576 511 F HA 0.977 5.517 4.527 0.022 0.000 0.313 511 F C -0.599 175.143 175.800 -0.096 0.000 1.078 511 F CA -1.030 56.805 58.000 -0.274 0.000 0.921 511 F CB 1.530 39.955 39.000 -0.958 0.000 1.232 511 F HN 0.411 nan 8.300 nan 0.000 0.459 512 A N 1.472 124.329 122.820 0.061 0.000 2.572 512 A HA 0.865 5.198 4.320 0.022 0.000 0.295 512 A C -1.086 176.228 177.584 -0.450 0.000 1.072 512 A CA -0.305 51.553 52.037 -0.299 0.000 0.691 512 A CB 1.763 20.773 19.000 0.017 0.000 1.291 512 A HN 1.173 nan 8.150 nan 0.000 0.404 513 S N -0.175 114.876 115.700 -1.083 0.000 2.757 513 S HA 0.602 5.085 4.470 0.022 0.000 0.285 513 S C -1.509 172.742 174.600 -0.582 0.000 1.196 513 S CA -0.640 57.098 58.200 -0.771 0.000 0.856 513 S CB 0.926 63.595 63.200 -0.886 0.000 1.212 513 S HN 0.634 nan 8.310 nan 0.000 0.516 514 K N 1.977 122.249 120.400 -0.213 0.000 2.185 514 K HA 0.366 4.699 4.320 0.022 0.000 0.271 514 K C -0.153 176.615 176.600 0.280 0.000 1.013 514 K CA -0.300 56.002 56.287 0.025 0.000 0.943 514 K CB 0.397 32.922 32.500 0.041 0.000 0.998 514 K HN 0.608 nan 8.250 nan 0.000 0.468 515 Q N 1.633 121.633 119.800 0.334 0.000 2.394 515 Q HA 0.025 4.378 4.340 0.022 0.000 0.248 515 Q C 0.427 176.540 176.000 0.187 0.000 0.992 515 Q CA -0.344 55.676 55.803 0.362 0.000 0.888 515 Q CB 0.538 29.452 28.738 0.293 0.000 1.257 515 Q HN 0.526 nan 8.270 nan 0.000 0.462 516 N N 0.702 119.474 118.700 0.120 0.000 2.529 516 N HA -0.065 4.689 4.740 0.022 0.000 0.278 516 N C 0.244 175.785 175.510 0.052 0.000 1.146 516 N CA -0.057 53.035 53.050 0.070 0.000 0.980 516 N CB 1.176 39.681 38.487 0.030 0.000 1.124 516 N HN 0.750 nan 8.380 nan 0.000 0.458 517 E N 1.005 121.230 120.200 0.042 0.000 2.396 517 E HA -0.205 4.158 4.350 0.022 0.000 0.200 517 E C 0.229 176.843 176.600 0.022 0.000 1.023 517 E CA 1.269 57.687 56.400 0.030 0.000 0.857 517 E CB -0.006 29.707 29.700 0.023 0.000 0.775 517 E HN 0.719 nan 8.360 nan 0.000 0.525 518 N N -0.196 118.515 118.700 0.019 0.000 2.236 518 N HA -0.003 4.750 4.740 0.022 0.000 0.196 518 N C 0.006 175.523 175.510 0.011 0.000 1.114 518 N CA 0.836 53.893 53.050 0.012 0.000 0.859 518 N CB 0.086 38.577 38.487 0.006 0.000 0.982 518 N HN 0.162 nan 8.380 nan 0.000 0.493 519 K N 0.809 121.220 120.400 0.019 0.000 3.257 519 K HA -0.158 4.175 4.320 0.022 0.000 0.270 519 K C -0.582 176.033 176.600 0.024 0.000 0.984 519 K CA 1.548 57.855 56.287 0.033 0.000 0.739 519 K CB -2.836 29.690 32.500 0.043 0.000 1.351 519 K HN 0.798 nan 8.250 nan 0.000 0.463 520 D N -1.101 119.285 120.400 -0.023 0.000 2.350 520 D HA 0.481 5.134 4.640 0.022 0.000 0.245 520 D C 0.895 177.144 176.300 -0.085 0.000 1.036 520 D CA -0.947 53.035 54.000 -0.030 0.000 0.848 520 D CB 1.337 42.116 40.800 -0.036 0.000 1.307 520 D HN 0.205 nan 8.370 nan 0.000 0.469 521 M N 1.000 120.607 119.600 0.012 0.000 2.722 521 M HA -0.023 4.470 4.480 0.022 0.000 0.238 521 M C 1.619 177.902 176.300 -0.028 0.000 1.098 521 M CA 0.288 55.639 55.300 0.086 0.000 1.062 521 M CB 0.043 32.731 32.600 0.147 0.000 1.573 521 M HN 0.629 nan 8.290 nan 0.000 0.531 522 A N 0.415 123.172 122.820 -0.105 0.000 2.016 522 A HA -0.158 4.175 4.320 0.022 0.000 0.217 522 A C 2.036 179.533 177.584 -0.145 0.000 1.162 522 A CA 0.886 52.871 52.037 -0.085 0.000 0.662 522 A CB -0.360 18.609 19.000 -0.052 0.000 0.812 522 A HN 0.677 nan 8.150 nan 0.000 0.450 523 Q N -1.388 118.215 119.800 -0.327 0.000 2.167 523 Q HA -0.171 4.182 4.340 0.022 0.000 0.202 523 Q C 1.651 177.436 176.000 -0.358 0.000 0.970 523 Q CA 1.687 57.294 55.803 -0.327 0.000 0.855 523 Q CB -0.674 27.805 28.738 -0.432 0.000 0.911 523 Q HN 0.776 nan 8.270 nan 0.000 0.438 524 Y N 1.345 121.505 120.300 -0.234 0.000 2.243 524 Y HA -0.034 4.529 4.550 0.022 0.000 0.293 524 Y C 2.318 178.160 175.900 -0.097 0.000 1.124 524 Y CA 0.438 58.320 58.100 -0.364 0.000 1.159 524 Y CB -0.260 37.946 38.460 -0.423 0.000 1.008 524 Y HN 0.173 nan 8.280 nan 0.000 0.527 525 I N -0.371 120.244 120.570 0.074 0.000 2.394 525 I HA -0.201 3.982 4.170 0.022 0.000 0.251 525 I C 2.121 178.276 176.117 0.063 0.000 1.136 525 I CA 1.857 63.200 61.300 0.070 0.000 1.425 525 I CB -0.758 37.269 38.000 0.045 0.000 1.079 525 I HN 0.256 nan 8.210 nan 0.000 0.425 526 E N 1.976 122.208 120.200 0.053 0.000 2.072 526 E HA -0.189 4.175 4.350 0.022 0.000 0.191 526 E C 2.213 178.857 176.600 0.072 0.000 0.985 526 E CA 1.228 57.654 56.400 0.044 0.000 0.801 526 E CB -0.203 29.529 29.700 0.054 0.000 0.750 526 E HN 0.590 nan 8.360 nan 0.000 0.452 527 A N 1.184 124.155 122.820 0.253 0.000 1.873 527 A HA -0.143 4.190 4.320 0.022 0.000 0.215 527 A C 2.164 179.905 177.584 0.261 0.000 1.186 527 A CA 1.671 53.983 52.037 0.458 0.000 0.616 527 A CB -0.407 19.198 19.000 1.007 0.000 0.823 527 A HN 0.124 nan 8.150 nan 0.000 0.442 528 K N 0.290 120.852 120.400 0.270 0.000 2.063 528 K HA -0.149 4.184 4.320 0.022 0.000 0.208 528 K C 2.041 178.675 176.600 0.057 0.000 1.048 528 K CA 1.978 58.383 56.287 0.197 0.000 0.928 528 K CB -0.245 32.375 32.500 0.200 0.000 0.713 528 K HN 0.523 nan 8.250 nan 0.000 0.442 529 K N 0.300 120.717 120.400 0.028 0.000 2.057 529 K HA -0.131 4.202 4.320 0.022 0.000 0.207 529 K C 2.123 178.685 176.600 -0.063 0.000 1.049 529 K CA 1.423 57.698 56.287 -0.021 0.000 0.931 529 K CB -0.265 32.218 32.500 -0.029 0.000 0.714 529 K HN 0.226 nan 8.250 nan 0.000 0.440 530 L N 0.530 121.688 121.223 -0.108 0.000 2.012 530 L HA -0.232 4.122 4.340 0.022 0.000 0.210 530 L C 2.336 179.120 176.870 -0.143 0.000 1.073 530 L CA 1.360 56.104 54.840 -0.160 0.000 0.748 530 L CB -0.204 41.697 42.059 -0.264 0.000 0.891 530 L HN 0.304 nan 8.230 nan 0.000 0.431 531 M N -0.727 118.758 119.600 -0.192 0.000 2.099 531 M HA -0.162 4.332 4.480 0.022 0.000 0.262 531 M C 2.322 178.542 176.300 -0.133 0.000 1.067 531 M CA 2.097 57.227 55.300 -0.284 0.000 1.124 531 M CB -1.630 30.672 32.600 -0.496 0.000 1.353 531 M HN 0.284 nan 8.290 nan 0.000 0.410 532 T N 0.909 115.431 114.554 -0.053 0.000 2.684 532 T HA -0.164 4.199 4.350 0.022 0.000 0.267 532 T C 1.400 176.130 174.700 0.051 0.000 1.036 532 T CA 1.719 63.827 62.100 0.012 0.000 1.148 532 T CB -0.330 68.540 68.868 0.004 0.000 0.863 532 T HN 0.280 nan 8.240 nan 0.000 0.436 533 D N 0.640 121.052 120.400 0.019 0.000 2.097 533 D HA -0.024 4.629 4.640 0.022 0.000 0.195 533 D C 2.002 178.381 176.300 0.131 0.000 0.989 533 D CA 0.678 54.717 54.000 0.065 0.000 0.827 533 D CB -0.429 40.377 40.800 0.011 0.000 0.966 533 D HN 0.322 nan 8.370 nan 0.000 0.456 534 I N 0.306 120.919 120.570 0.072 0.000 2.353 534 I HA -0.180 4.004 4.170 0.022 0.000 0.248 534 I C 2.114 178.364 176.117 0.221 0.000 1.119 534 I CA 0.683 62.061 61.300 0.130 0.000 1.417 534 I CB 0.104 38.134 38.000 0.051 0.000 1.078 534 I HN -0.078 nan 8.210 nan 0.000 0.421 535 I N 0.191 120.842 120.570 0.135 0.000 2.163 535 I HA -0.368 3.815 4.170 0.022 0.000 0.243 535 I C 2.370 178.626 176.117 0.231 0.000 1.085 535 I CA 1.811 63.219 61.300 0.180 0.000 1.347 535 I CB -0.455 37.629 38.000 0.139 0.000 1.044 535 I HN 0.260 nan 8.210 nan 0.000 0.408 536 F N 1.786 121.783 119.950 0.079 0.000 2.126 536 F HA -0.259 4.281 4.527 0.022 0.000 0.299 536 F C 2.463 178.292 175.800 0.049 0.000 1.096 536 F CA 1.701 59.734 58.000 0.055 0.000 1.255 536 F CB -0.143 38.873 39.000 0.027 0.000 0.997 536 F HN -0.141 nan 8.300 nan 0.000 0.479 537 K N -0.868 119.565 120.400 0.056 0.000 2.113 537 K HA -0.224 4.110 4.320 0.022 0.000 0.208 537 K C 1.254 177.705 176.600 -0.250 0.000 1.047 537 K CA 1.801 58.011 56.287 -0.128 0.000 0.928 537 K CB -0.397 32.056 32.500 -0.078 0.000 0.716 537 K HN 0.364 nan 8.250 nan 0.000 0.446 538 Y N -0.300 119.961 120.300 -0.065 0.000 2.468 538 Y HA 0.159 4.722 4.550 0.022 0.000 0.268 538 Y C 1.166 177.031 175.900 -0.057 0.000 1.177 538 Y CA 0.247 58.325 58.100 -0.036 0.000 1.265 538 Y CB 0.802 39.279 38.460 0.028 0.000 1.103 538 Y HN 0.212 nan 8.280 nan 0.000 0.522 539 G N 0.359 109.139 108.800 -0.033 0.000 2.179 539 G HA2 -0.260 3.713 3.960 0.022 0.000 0.257 539 G HA3 -0.260 3.713 3.960 0.022 0.000 0.257 539 G C 0.708 175.620 174.900 0.019 0.000 1.010 539 G CA 0.013 45.069 45.100 -0.073 0.000 0.736 539 G HN 0.711 nan 8.290 nan 0.000 0.513 540 G N 0.239 109.091 108.800 0.086 0.000 2.441 540 G HA2 0.581 4.554 3.960 0.022 0.000 0.243 540 G HA3 0.581 4.554 3.960 0.022 0.000 0.243 540 G C 0.776 175.735 174.900 0.099 0.000 1.281 540 G CA 0.885 46.048 45.100 0.104 0.000 0.854 540 G HN 1.697 nan 8.290 nan 0.000 0.560 541 S N 1.091 116.836 115.700 0.074 0.000 2.579 541 S HA 0.487 4.970 4.470 0.022 0.000 0.275 541 S C 0.057 174.716 174.600 0.098 0.000 1.345 541 S CA -0.372 57.871 58.200 0.072 0.000 1.031 541 S CB 0.844 64.063 63.200 0.031 0.000 0.892 541 S HN 0.485 nan 8.310 nan 0.000 0.529 542 L N 1.333 122.615 121.223 0.098 0.000 2.303 542 L HA 0.829 5.182 4.340 0.022 0.000 0.256 542 L C -0.093 176.815 176.870 0.064 0.000 1.034 542 L CA -0.539 54.355 54.840 0.090 0.000 0.832 542 L CB 2.351 44.472 42.059 0.104 0.000 1.403 542 L HN 1.145 nan 8.230 nan 0.000 0.419 563 G N 0.085 108.864 108.800 -0.035 0.000 2.653 563 G HA2 -0.190 3.784 3.960 0.022 0.000 0.212 563 G HA3 -0.190 3.784 3.960 0.022 0.000 0.212 563 G C 0.497 175.317 174.900 -0.134 0.000 1.138 563 G CA 0.232 45.252 45.100 -0.134 0.000 0.782 563 G HN 0.622 nan 8.290 nan 0.000 0.535 564 W N 0.156 121.486 121.300 0.050 0.000 2.519 564 W HA 0.188 4.862 4.660 0.023 0.000 0.266 564 W C 2.230 178.810 176.519 0.101 0.000 1.253 564 W CA -0.470 56.916 57.345 0.069 0.000 1.274 564 W CB -0.019 29.476 29.460 0.058 0.000 1.114 564 W HN 0.142 nan 8.180 nan 0.000 0.596 565 I N 0.712 121.450 120.570 0.280 0.000 2.226 565 I HA -0.356 3.828 4.170 0.022 0.000 0.245 565 I C 1.888 178.134 176.117 0.214 0.000 1.100 565 I CA 1.210 62.649 61.300 0.232 0.000 1.374 565 I CB -0.577 37.514 38.000 0.152 0.000 1.057 565 I HN 0.003 nan 8.210 nan 0.000 0.413 566 N N 0.542 119.323 118.700 0.134 0.000 2.244 566 N HA -0.109 4.644 4.740 0.022 0.000 0.183 566 N C 1.901 177.476 175.510 0.109 0.000 1.016 566 N CA 0.960 54.065 53.050 0.092 0.000 0.866 566 N CB -0.514 37.994 38.487 0.034 0.000 0.980 566 N HN 0.163 nan 8.380 nan 0.000 0.430 567 V N 0.670 120.677 119.914 0.155 0.000 2.237 567 V HA -0.265 3.868 4.120 0.022 0.000 0.245 567 V C 2.012 178.232 176.094 0.211 0.000 1.046 567 V CA 1.564 63.984 62.300 0.200 0.000 1.007 567 V CB -0.781 31.252 31.823 0.350 0.000 0.638 567 V HN 0.272 nan 8.190 nan 0.000 0.445 568 Y N 0.976 121.381 120.300 0.175 0.000 2.114 568 Y HA -0.265 4.299 4.550 0.022 0.000 0.282 568 Y C 2.798 178.758 175.900 0.099 0.000 1.165 568 Y CA 1.859 60.039 58.100 0.134 0.000 1.148 568 Y CB -0.150 38.385 38.460 0.125 0.000 0.972 568 Y HN 0.031 nan 8.280 nan 0.000 0.504 569 R N 0.124 120.659 120.500 0.059 0.000 2.096 569 R HA -0.157 4.196 4.340 0.022 0.000 0.235 569 R C 2.635 178.887 176.300 -0.081 0.000 1.127 569 R CA 1.495 57.584 56.100 -0.018 0.000 0.968 569 R CB -1.076 29.270 30.300 0.075 0.000 0.861 569 R HN 0.571 nan 8.270 nan 0.000 0.440 570 S N 0.831 116.511 115.700 -0.034 0.000 2.368 570 S HA -0.085 4.399 4.470 0.022 0.000 0.224 570 S C 2.249 176.811 174.600 -0.064 0.000 1.029 570 S CA 0.823 59.006 58.200 -0.028 0.000 0.988 570 S CB -0.527 62.680 63.200 0.011 0.000 0.838 570 S HN 0.216 nan 8.310 nan 0.000 0.462 571 L N 0.981 122.143 121.223 -0.101 0.000 2.046 571 L HA -0.076 4.277 4.340 0.022 0.000 0.208 571 L C 2.895 179.651 176.870 -0.190 0.000 1.077 571 L CA 1.768 56.538 54.840 -0.117 0.000 0.747 571 L CB -0.544 41.456 42.059 -0.099 0.000 0.896 571 L HN 0.337 nan 8.230 nan 0.000 0.432 572 K N 0.844 121.028 120.400 -0.359 0.000 2.026 572 K HA -0.188 4.146 4.320 0.022 0.000 0.208 572 K C 1.880 178.405 176.600 -0.125 0.000 1.048 572 K CA 1.614 57.718 56.287 -0.305 0.000 0.929 572 K CB -0.135 32.089 32.500 -0.459 0.000 0.713 572 K HN 0.266 nan 8.250 nan 0.000 0.439 573 E N -0.687 119.456 120.200 -0.094 0.000 2.204 573 E HA -0.124 4.239 4.350 0.022 0.000 0.195 573 E C 1.739 178.324 176.600 -0.025 0.000 0.990 573 E CA 1.508 57.886 56.400 -0.037 0.000 0.821 573 E CB -0.003 29.684 29.700 -0.022 0.000 0.750 573 E HN 0.374 nan 8.360 nan 0.000 0.477 574 T N 0.899 115.430 114.554 -0.038 0.000 2.770 574 T HA -0.030 4.333 4.350 0.022 0.000 0.258 574 T C 1.967 176.648 174.700 -0.031 0.000 1.039 574 T CA 0.686 62.769 62.100 -0.028 0.000 1.143 574 T CB -0.063 68.788 68.868 -0.028 0.000 0.866 574 T HN 0.073 nan 8.240 nan 0.000 0.428 575 I N 0.573 121.119 120.570 -0.040 0.000 2.353 575 I HA -0.040 4.143 4.170 0.022 0.000 0.248 575 I C 0.855 176.956 176.117 -0.027 0.000 1.119 575 I CA 1.000 62.279 61.300 -0.035 0.000 1.417 575 I CB 0.154 38.139 38.000 -0.025 0.000 1.078 575 I HN 0.126 nan 8.210 nan 0.000 0.421 576 D N -0.036 120.357 120.400 -0.012 0.000 2.613 576 D HA 0.150 4.804 4.640 0.022 0.000 0.312 576 D C -1.745 174.584 176.300 0.049 0.000 1.202 576 D CA -1.999 52.017 54.000 0.026 0.000 0.825 576 D CB 0.657 41.474 40.800 0.028 0.000 1.113 576 D HN -0.054 nan 8.370 nan 0.000 0.502 577 P HA -0.132 nan 4.420 nan 0.000 0.218 577 P C 0.734 178.076 177.300 0.071 0.000 1.148 577 P CA 0.943 64.087 63.100 0.072 0.000 0.822 577 P CB 0.335 32.093 31.700 0.098 0.000 0.784 578 K N -0.932 119.528 120.400 0.101 0.000 2.444 578 K HA 0.007 4.341 4.320 0.022 0.000 0.193 578 K C 0.130 176.754 176.600 0.040 0.000 1.024 578 K CA 0.179 56.490 56.287 0.040 0.000 1.077 578 K CB -0.359 32.128 32.500 -0.023 0.000 0.833 578 K HN -0.052 nan 8.250 nan 0.000 0.517 579 D N 1.136 121.568 120.400 0.054 0.000 2.699 579 D HA -0.167 4.486 4.640 0.022 0.000 0.239 579 D C 0.454 176.782 176.300 0.046 0.000 1.136 579 D CA 0.512 54.540 54.000 0.047 0.000 0.668 579 D CB -1.211 39.612 40.800 0.037 0.000 1.060 579 D HN 0.529 nan 8.370 nan 0.000 0.429 580 I N -3.642 116.964 120.570 0.059 0.000 3.228 580 I HA 0.178 4.361 4.170 0.022 0.000 0.279 580 I C 0.751 176.897 176.117 0.049 0.000 1.221 580 I CA -0.274 61.056 61.300 0.050 0.000 1.458 580 I CB 0.054 38.092 38.000 0.062 0.000 1.105 580 I HN 0.108 nan 8.210 nan 0.000 0.445 581 C N 3.727 123.061 119.300 0.058 0.000 2.416 581 C HA 0.255 4.729 4.460 0.022 0.000 0.355 581 C C 0.882 175.908 174.990 0.059 0.000 1.211 581 C CA -0.426 58.626 59.018 0.057 0.000 1.699 581 C CB -1.641 26.136 27.740 0.062 0.000 2.310 581 C HN 0.651 nan 8.230 nan 0.000 0.539 582 N N 3.337 122.065 118.700 0.046 0.000 2.691 582 N HA -0.138 4.615 4.740 0.022 0.000 0.277 582 N C -2.453 173.089 175.510 0.052 0.000 1.029 582 N CA 0.233 53.309 53.050 0.042 0.000 0.798 582 N CB -0.307 38.208 38.487 0.047 0.000 0.922 582 N HN 0.450 nan 8.380 nan 0.000 0.562 583 P HA 0.070 nan 4.420 nan 0.000 0.265 583 P C -0.113 177.215 177.300 0.046 0.000 1.193 583 P CA 0.605 63.734 63.100 0.049 0.000 0.765 583 P CB 0.562 32.282 31.700 0.033 0.000 0.823 584 R N 2.455 122.991 120.500 0.061 0.000 2.854 584 R HA 0.363 4.716 4.340 0.022 0.000 0.271 584 R C 0.780 177.112 176.300 0.052 0.000 0.994 584 R CA -0.895 55.236 56.100 0.051 0.000 0.945 584 R CB 1.351 31.684 30.300 0.054 0.000 1.194 584 R HN 0.221 nan 8.270 nan 0.000 0.476 585 K N 0.382 120.806 120.400 0.040 0.000 2.029 585 K HA 0.167 4.500 4.320 0.022 0.000 0.205 585 K C 0.960 177.586 176.600 0.044 0.000 1.042 585 K CA 1.027 57.338 56.287 0.040 0.000 0.949 585 K CB 0.098 32.616 32.500 0.029 0.000 0.740 585 K HN 0.509 nan 8.250 nan 0.000 0.442 586 L N 0.000 121.241 121.223 0.031 0.000 2.949 586 L HA 0.000 4.353 4.340 0.022 0.000 0.249 586 L CA 0.000 54.852 54.840 0.020 0.000 0.813 586 L CB 0.000 42.070 42.059 0.018 0.000 0.961 586 L HN 0.000 nan 8.230 nan 0.000 0.502