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 2gl5_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKITSIEVF DCELKKRDQT MSSYNPVLIR VNTDSGLSGI GEVGLAYGAG DATA SEQUENCE AKAGVGIIRD LAPLIVGEDP LNIEKIWEFF FRKTFWGMGG GNVFYAGMSA DATA SEQUENCE IDIALWDIKG KYLGVPVYQL LGGKTNEKLR TYASQLQFGW GDKNHILVTP DATA SEQUENCE EEYAEAARAA LDDGYDAIKV DPLEIDRNGD DCVFQNRNRN YSGLLLADQL DATA SEQUENCE KMGEARIAAM REAMGDDADI IVEIHSLLGT NSAIQFAKAI EKYRIFLYEE DATA SEQUENCE PIHPLNSDNM QKVSRSTTIP IATGERSYTR WGYRELLEKQ SIAVAQPDLC DATA SEQUENCE LCGGITEGKK ICDYANIYDT TVQVHVCGGP VSTVAALHME TAIPNFIIHE DATA SEQUENCE HHTNAMKASI RELCTHDYQP ENGYYVAPEQ PGLGQELNDE VVKEYLAYVI DATA SEQUENCE K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.575 174.600 -0.041 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 1 L N 0.631 121.794 121.223 -0.099 0.000 2.331 1 L HA 0.704 5.049 4.340 0.009 0.000 0.275 1 L C -0.434 176.388 176.870 -0.080 0.000 1.022 1 L CA -0.827 53.957 54.840 -0.094 0.000 0.812 1 L CB 1.754 43.715 42.059 -0.163 0.000 1.257 1 L HN 0.712 nan 8.230 nan 0.000 0.435 2 K N 2.288 122.657 120.400 -0.053 0.000 2.427 2 K HA 0.554 4.879 4.320 0.009 0.000 0.252 2 K C -0.972 175.609 176.600 -0.031 0.000 0.931 2 K CA -0.624 55.635 56.287 -0.045 0.000 0.793 2 K CB 2.831 35.311 32.500 -0.033 0.000 1.211 2 K HN 0.400 nan 8.250 nan 0.000 0.426 3 I N 2.385 122.937 120.570 -0.030 0.000 2.618 3 I HA -0.086 4.090 4.170 0.009 0.000 0.284 3 I C 1.456 177.573 176.117 -0.001 0.000 1.146 3 I CA 0.520 61.815 61.300 -0.008 0.000 1.425 3 I CB 0.872 38.870 38.000 -0.003 0.000 1.383 3 I HN 0.871 nan 8.210 nan 0.000 0.562 4 T N 0.149 114.710 114.554 0.011 0.000 3.038 4 T HA 0.180 4.536 4.350 0.009 0.000 0.244 4 T C 0.497 175.209 174.700 0.019 0.000 1.016 4 T CA 0.317 62.425 62.100 0.013 0.000 1.098 4 T CB 0.290 69.167 68.868 0.015 0.000 0.954 4 T HN 0.645 nan 8.240 nan 0.000 0.469 5 S N 0.014 115.731 115.700 0.029 0.000 2.565 5 S HA 0.714 5.189 4.470 0.009 0.000 0.269 5 S C -1.973 172.654 174.600 0.045 0.000 1.153 5 S CA -1.086 57.134 58.200 0.032 0.000 0.835 5 S CB 1.412 64.630 63.200 0.030 0.000 1.122 5 S HN 0.206 nan 8.310 nan 0.000 0.462 6 I N 1.288 121.883 120.570 0.042 0.000 2.478 6 I HA 0.427 4.603 4.170 0.009 0.000 0.287 6 I C -0.500 175.633 176.117 0.028 0.000 1.042 6 I CA -0.229 61.103 61.300 0.052 0.000 1.067 6 I CB 2.012 40.044 38.000 0.054 0.000 1.233 6 I HN 0.722 nan 8.210 nan 0.000 0.431 7 E N 4.945 125.163 120.200 0.031 0.000 2.216 7 E HA 0.614 4.969 4.350 0.009 0.000 0.279 7 E C -1.127 175.395 176.600 -0.130 0.000 0.997 7 E CA -0.757 55.581 56.400 -0.103 0.000 0.817 7 E CB 2.125 31.758 29.700 -0.112 0.000 1.096 7 E HN 0.281 nan 8.360 nan 0.000 0.393 8 V N 3.422 123.187 119.914 -0.249 0.000 2.409 8 V HA 0.371 4.496 4.120 0.009 0.000 0.291 8 V C -0.833 175.085 176.094 -0.293 0.000 1.020 8 V CA -0.860 61.372 62.300 -0.114 0.000 0.848 8 V CB 0.397 32.244 31.823 0.041 0.000 0.990 8 V HN 0.527 nan 8.190 nan 0.000 0.430 9 F N 2.295 122.293 119.950 0.080 0.000 2.388 9 F HA 0.430 4.962 4.527 0.009 0.000 0.358 9 F C 0.399 176.222 175.800 0.039 0.000 1.122 9 F CA -0.550 57.501 58.000 0.085 0.000 1.056 9 F CB 1.366 40.433 39.000 0.112 0.000 1.155 9 F HN 0.434 nan 8.300 nan 0.000 0.461 10 D N 3.618 124.116 120.400 0.163 0.000 2.468 10 D HA 0.161 4.807 4.640 0.009 0.000 0.218 10 D C -0.696 175.567 176.300 -0.061 0.000 1.155 10 D CA -0.260 53.772 54.000 0.054 0.000 0.924 10 D CB 0.423 41.254 40.800 0.052 0.000 1.029 10 D HN 0.458 nan 8.370 nan 0.000 0.515 11 C N 4.924 124.075 119.300 -0.248 0.000 2.400 11 C HA 0.183 4.648 4.460 0.009 0.000 0.457 11 C C 0.707 175.325 174.990 -0.620 0.000 1.020 11 C CA -0.835 57.683 59.018 -0.833 0.000 1.258 11 C CB -1.425 25.926 27.740 -0.649 0.000 1.532 11 C HN 0.406 nan 8.230 nan 0.000 0.537 12 E N 1.702 121.657 120.200 -0.408 0.000 1.814 12 E HA 0.071 4.426 4.350 0.009 0.000 0.264 12 E C 0.850 177.440 176.600 -0.017 0.000 1.179 12 E CA -0.146 56.190 56.400 -0.108 0.000 0.972 12 E CB 0.399 30.115 29.700 0.027 0.000 1.077 12 E HN 0.723 nan 8.360 nan 0.000 0.417 13 L N 2.870 124.066 121.223 -0.045 0.000 2.191 13 L HA -0.229 4.116 4.340 0.009 0.000 0.212 13 L C 2.456 179.389 176.870 0.105 0.000 1.103 13 L CA 1.220 56.097 54.840 0.063 0.000 0.769 13 L CB -0.591 41.506 42.059 0.064 0.000 0.908 13 L HN 0.451 nan 8.230 nan 0.000 0.438 14 K N 0.587 121.030 120.400 0.071 0.000 2.286 14 K HA -0.214 4.111 4.320 0.009 0.000 0.203 14 K C 1.693 178.336 176.600 0.071 0.000 1.045 14 K CA 1.300 57.621 56.287 0.057 0.000 0.935 14 K CB -0.256 32.265 32.500 0.035 0.000 0.737 14 K HN 0.302 nan 8.250 nan 0.000 0.460 15 K N 0.428 120.898 120.400 0.116 0.000 2.283 15 K HA -0.037 4.288 4.320 0.009 0.000 0.202 15 K C 1.682 178.332 176.600 0.084 0.000 1.048 15 K CA 1.031 57.384 56.287 0.110 0.000 0.948 15 K CB 0.091 32.691 32.500 0.167 0.000 0.742 15 K HN 0.300 nan 8.250 nan 0.000 0.458 16 R N -0.701 119.862 120.500 0.105 0.000 2.513 16 R HA 0.055 4.400 4.340 0.009 0.000 0.245 16 R C -0.395 175.935 176.300 0.050 0.000 0.908 16 R CA 0.080 56.222 56.100 0.070 0.000 1.023 16 R CB 0.862 31.216 30.300 0.091 0.000 1.338 16 R HN -0.064 nan 8.270 nan 0.000 0.575 17 D N 0.956 121.387 120.400 0.053 0.000 2.445 17 D HA -0.015 4.630 4.640 0.009 0.000 0.236 17 D C 0.763 177.075 176.300 0.019 0.000 1.315 17 D CA -0.061 53.955 54.000 0.027 0.000 0.924 17 D CB 0.923 41.737 40.800 0.023 0.000 1.447 17 D HN -0.036 nan 8.370 nan 0.000 0.532 18 Q N 1.029 120.837 119.800 0.013 0.000 2.291 18 Q HA -0.094 4.251 4.340 0.009 0.000 0.205 18 Q C 0.902 176.901 176.000 -0.003 0.000 0.970 18 Q CA 1.055 56.863 55.803 0.008 0.000 0.876 18 Q CB -0.622 28.121 28.738 0.007 0.000 0.935 18 Q HN 0.304 nan 8.270 nan 0.000 0.455 19 T N 1.452 116.000 114.554 -0.011 0.000 2.699 19 T HA -0.070 4.285 4.350 0.009 0.000 0.268 19 T C 1.285 175.962 174.700 -0.039 0.000 1.036 19 T CA 1.383 63.468 62.100 -0.026 0.000 1.147 19 T CB -0.063 68.785 68.868 -0.035 0.000 0.862 19 T HN 0.240 nan 8.240 nan 0.000 0.446 20 M N 1.879 121.459 119.600 -0.033 0.000 2.853 20 M HA 0.222 4.707 4.480 0.009 0.000 0.274 20 M C 1.800 178.113 176.300 0.022 0.000 1.289 20 M CA 0.074 55.350 55.300 -0.040 0.000 1.031 20 M CB -0.519 32.041 32.600 -0.066 0.000 1.352 20 M HN 0.295 nan 8.290 nan 0.000 0.485 21 S N -1.032 114.673 115.700 0.009 0.000 2.489 21 S HA -0.034 4.441 4.470 0.009 0.000 0.228 21 S C 1.346 175.952 174.600 0.009 0.000 0.995 21 S CA 0.716 58.923 58.200 0.013 0.000 0.934 21 S CB -0.227 62.973 63.200 -0.001 0.000 0.771 21 S HN 0.477 nan 8.310 nan 0.000 0.522 22 S N -0.120 115.590 115.700 0.016 0.000 2.701 22 S HA 0.275 4.751 4.470 0.009 0.000 0.220 22 S C -0.434 174.213 174.600 0.079 0.000 0.954 22 S CA -0.407 57.788 58.200 -0.009 0.000 0.936 22 S CB -0.647 62.523 63.200 -0.052 0.000 0.777 22 S HN 0.662 nan 8.310 nan 0.000 0.518 23 Y N 1.588 121.845 120.300 -0.072 0.000 2.421 23 Y HA 0.506 5.061 4.550 0.009 0.000 0.339 23 Y C -0.555 175.308 175.900 -0.063 0.000 0.996 23 Y CA -0.854 57.217 58.100 -0.048 0.000 1.046 23 Y CB 1.462 39.894 38.460 -0.047 0.000 1.226 23 Y HN 0.041 nan 8.280 nan 0.000 0.445 24 N N 6.840 125.408 118.700 -0.220 0.000 2.751 24 N HA 0.279 5.025 4.740 0.009 0.000 0.234 24 N C -3.284 172.101 175.510 -0.209 0.000 1.403 24 N CA -1.667 51.283 53.050 -0.167 0.000 0.747 24 N CB 1.469 39.873 38.487 -0.137 0.000 1.326 24 N HN 0.258 nan 8.380 nan 0.000 0.532 25 P HA 0.021 nan 4.420 nan 0.000 0.267 25 P C -0.601 176.650 177.300 -0.082 0.000 1.200 25 P CA -0.075 62.959 63.100 -0.110 0.000 0.772 25 P CB 0.950 32.639 31.700 -0.018 0.000 0.855 26 V N 4.405 124.298 119.914 -0.036 0.000 2.407 26 V HA 0.350 4.475 4.120 0.009 0.000 0.291 26 V C 0.083 176.217 176.094 0.068 0.000 1.018 26 V CA -0.356 61.952 62.300 0.013 0.000 0.842 26 V CB 0.946 32.763 31.823 -0.011 0.000 0.996 26 V HN 0.348 nan 8.190 nan 0.000 0.426 27 L N 6.096 127.405 121.223 0.144 0.000 2.333 27 L HA 0.754 5.100 4.340 0.009 0.000 0.269 27 L C -0.365 176.695 176.870 0.316 0.000 1.010 27 L CA -0.799 54.149 54.840 0.180 0.000 0.818 27 L CB 2.126 44.246 42.059 0.103 0.000 1.306 27 L HN 0.670 nan 8.230 nan 0.000 0.430 28 I N -0.443 120.286 120.570 0.264 0.000 2.934 28 I HA 0.724 4.899 4.170 0.009 0.000 0.306 28 I C -1.003 175.288 176.117 0.290 0.000 1.110 28 I CA -0.910 60.567 61.300 0.295 0.000 1.019 28 I CB 2.518 40.617 38.000 0.165 0.000 1.227 28 I HN 0.636 nan 8.210 nan 0.000 0.434 29 R N 3.579 124.264 120.500 0.310 0.000 2.532 29 R HA 0.708 5.053 4.340 0.009 0.000 0.297 29 R C -2.080 174.321 176.300 0.169 0.000 0.984 29 R CA -0.562 55.682 56.100 0.241 0.000 0.884 29 R CB 2.221 32.706 30.300 0.310 0.000 1.182 29 R HN 0.661 nan 8.270 nan 0.000 0.442 30 V N 5.050 125.044 119.914 0.133 0.000 2.370 30 V HA 0.407 4.533 4.120 0.009 0.000 0.283 30 V C -0.412 175.734 176.094 0.086 0.000 1.023 30 V CA -0.844 61.518 62.300 0.102 0.000 0.857 30 V CB 1.467 33.349 31.823 0.098 0.000 0.985 30 V HN 0.768 nan 8.190 nan 0.000 0.443 31 N N 2.611 121.354 118.700 0.071 0.000 2.384 31 N HA 0.681 5.426 4.740 0.009 0.000 0.301 31 N C -0.117 175.417 175.510 0.040 0.000 1.133 31 N CA -0.385 52.701 53.050 0.060 0.000 0.853 31 N CB 2.538 41.062 38.487 0.062 0.000 1.241 31 N HN 0.793 nan 8.380 nan 0.000 0.502 32 T N -3.289 111.285 114.554 0.033 0.000 2.888 32 T HA 0.257 4.612 4.350 0.009 0.000 0.288 32 T C 0.485 175.197 174.700 0.019 0.000 1.063 32 T CA -0.714 61.396 62.100 0.017 0.000 1.010 32 T CB 1.285 70.156 68.868 0.004 0.000 1.214 32 T HN 0.422 nan 8.240 nan 0.000 0.533 33 D N 0.070 120.476 120.400 0.009 0.000 2.371 33 D HA -0.067 4.579 4.640 0.009 0.000 0.221 33 D C 1.790 178.103 176.300 0.021 0.000 0.986 33 D CA 0.895 54.903 54.000 0.013 0.000 0.899 33 D CB -0.444 40.359 40.800 0.005 0.000 0.902 33 D HN 0.533 nan 8.370 nan 0.000 0.530 34 S N -1.351 114.365 115.700 0.027 0.000 2.528 34 S HA 0.315 4.790 4.470 0.009 0.000 0.219 34 S C 1.932 176.560 174.600 0.047 0.000 0.985 34 S CA 0.360 58.586 58.200 0.045 0.000 0.914 34 S CB -0.258 62.982 63.200 0.068 0.000 0.776 34 S HN 0.533 nan 8.310 nan 0.000 0.526 35 G N 0.926 109.752 108.800 0.042 0.000 2.199 35 G HA2 -0.223 3.743 3.960 0.009 0.000 0.254 35 G HA3 -0.223 3.743 3.960 0.009 0.000 0.254 35 G C -0.034 174.899 174.900 0.054 0.000 0.982 35 G CA 0.203 45.331 45.100 0.046 0.000 0.632 35 G HN 0.538 nan 8.290 nan 0.000 0.529 36 L N 2.003 123.262 121.223 0.060 0.000 2.360 36 L HA 0.505 4.851 4.340 0.009 0.000 0.276 36 L C 0.459 177.367 176.870 0.062 0.000 1.121 36 L CA -0.072 54.809 54.840 0.068 0.000 0.845 36 L CB 1.244 43.353 42.059 0.084 0.000 1.143 36 L HN 0.171 nan 8.230 nan 0.000 0.452 37 S N 1.295 117.037 115.700 0.071 0.000 2.621 37 S HA 0.814 5.289 4.470 0.009 0.000 0.302 37 S C 0.096 174.747 174.600 0.085 0.000 1.093 37 S CA -0.639 57.607 58.200 0.078 0.000 1.017 37 S CB 2.093 65.345 63.200 0.087 0.000 1.077 37 S HN 0.743 nan 8.310 nan 0.000 0.517 38 G N 0.651 109.508 108.800 0.095 0.000 2.519 38 G HA2 0.724 4.689 3.960 0.009 0.000 0.307 38 G HA3 0.724 4.689 3.960 0.009 0.000 0.307 38 G C -0.875 174.099 174.900 0.122 0.000 1.266 38 G CA -0.902 44.262 45.100 0.107 0.000 0.970 38 G HN 0.786 nan 8.290 nan 0.000 0.481 39 I N -0.628 120.017 120.570 0.126 0.000 2.648 39 I HA 0.975 5.151 4.170 0.009 0.000 0.304 39 I C 0.252 176.452 176.117 0.138 0.000 1.009 39 I CA -1.073 60.305 61.300 0.130 0.000 1.114 39 I CB 2.411 40.476 38.000 0.108 0.000 1.293 39 I HN 0.684 nan 8.210 nan 0.000 0.449 40 G N 2.863 111.747 108.800 0.140 0.000 2.766 40 G HA2 0.612 4.578 3.960 0.009 0.000 0.288 40 G HA3 0.612 4.578 3.960 0.009 0.000 0.288 40 G C -2.033 172.941 174.900 0.123 0.000 1.408 40 G CA -0.590 44.593 45.100 0.137 0.000 0.852 40 G HN 0.866 nan 8.290 nan 0.000 0.487 41 E N -0.687 119.581 120.200 0.113 0.000 2.308 41 E HA 0.505 4.860 4.350 0.009 0.000 0.275 41 E C -1.447 175.200 176.600 0.078 0.000 0.890 41 E CA -0.649 55.807 56.400 0.095 0.000 0.754 41 E CB 2.637 32.396 29.700 0.098 0.000 1.207 41 E HN 0.274 nan 8.360 nan 0.000 0.426 42 V N 3.579 123.521 119.914 0.047 0.000 2.406 42 V HA 0.362 4.487 4.120 0.009 0.000 0.272 42 V C 0.972 177.069 176.094 0.005 0.000 1.043 42 V CA 0.084 62.392 62.300 0.013 0.000 0.915 42 V CB 1.333 33.141 31.823 -0.025 0.000 0.988 42 V HN 0.852 nan 8.190 nan 0.000 0.466 43 G N 5.177 113.990 108.800 0.022 0.000 3.471 43 G HA2 0.285 4.250 3.960 0.009 0.000 0.254 43 G HA3 0.285 4.250 3.960 0.009 0.000 0.254 43 G C 0.287 175.154 174.900 -0.055 0.000 1.199 43 G CA -0.101 45.025 45.100 0.043 0.000 1.683 43 G HN 0.669 nan 8.290 nan 0.000 0.625 44 L N 0.598 121.747 121.223 -0.123 0.000 3.141 44 L HA 0.279 4.625 4.340 0.009 0.000 0.263 44 L C 1.922 178.633 176.870 -0.266 0.000 1.312 44 L CA -0.418 54.285 54.840 -0.228 0.000 1.012 44 L CB 0.868 42.820 42.059 -0.177 0.000 1.408 44 L HN 0.274 nan 8.230 nan 0.000 0.559 45 A N 0.037 122.692 122.820 -0.276 0.000 2.014 45 A HA -0.021 4.304 4.320 0.009 0.000 0.218 45 A C 0.702 177.982 177.584 -0.508 0.000 1.163 45 A CA 1.036 52.815 52.037 -0.430 0.000 0.652 45 A CB -0.227 18.434 19.000 -0.565 0.000 0.808 45 A HN 0.525 nan 8.150 nan 0.000 0.449 46 Y N -4.222 115.865 120.300 -0.354 0.000 2.633 46 Y HA 0.625 5.180 4.550 0.008 0.000 0.339 46 Y C 0.758 176.626 175.900 -0.054 0.000 1.045 46 Y CA -1.353 56.628 58.100 -0.199 0.000 1.098 46 Y CB 0.275 38.730 38.460 -0.009 0.000 1.296 46 Y HN 0.760 nan 8.280 nan 0.000 0.494 47 G N 0.367 109.189 108.800 0.036 0.000 2.692 47 G HA2 0.122 4.087 3.960 0.009 0.000 0.248 47 G HA3 0.122 4.087 3.960 0.009 0.000 0.248 47 G C -0.588 174.252 174.900 -0.100 0.000 1.340 47 G CA -0.282 44.837 45.100 0.033 0.000 0.896 47 G HN 1.690 nan 8.290 nan 0.000 0.570 48 A N -0.213 122.583 122.820 -0.039 0.000 2.294 48 A HA 0.802 5.127 4.320 0.009 0.000 0.316 48 A C 1.125 178.658 177.584 -0.084 0.000 1.359 48 A CA 0.912 52.909 52.037 -0.066 0.000 0.956 48 A CB 0.286 19.270 19.000 -0.028 0.000 1.155 48 A HN 2.609 nan 8.150 nan 0.000 0.544 49 G N 0.689 109.423 108.800 -0.110 0.000 4.397 49 G HA2 0.259 4.224 3.960 0.009 0.000 0.149 49 G HA3 0.259 4.224 3.960 0.009 0.000 0.149 49 G C 1.145 175.972 174.900 -0.120 0.000 0.854 49 G CA 0.681 45.710 45.100 -0.120 0.000 0.842 49 G HN 1.184 nan 8.290 nan 0.000 0.432 50 A N 1.353 124.099 122.820 -0.123 0.000 1.908 50 A HA 0.035 4.360 4.320 0.009 0.000 0.218 50 A C 2.254 179.790 177.584 -0.080 0.000 1.181 50 A CA 2.229 54.200 52.037 -0.111 0.000 0.627 50 A CB -0.267 18.663 19.000 -0.117 0.000 0.818 50 A HN 0.188 nan 8.150 nan 0.000 0.445 51 K N -0.044 120.314 120.400 -0.069 0.000 2.103 51 K HA 0.088 4.413 4.320 0.009 0.000 0.204 51 K C 2.212 178.774 176.600 -0.064 0.000 1.052 51 K CA 1.255 57.514 56.287 -0.047 0.000 0.945 51 K CB -1.091 31.387 32.500 -0.036 0.000 0.722 51 K HN 0.441 nan 8.250 nan 0.000 0.443 52 A N 1.132 123.902 122.820 -0.084 0.000 1.908 52 A HA -0.115 4.210 4.320 0.009 0.000 0.218 52 A C 2.484 179.998 177.584 -0.116 0.000 1.181 52 A CA 2.209 54.184 52.037 -0.104 0.000 0.627 52 A CB -1.213 17.721 19.000 -0.111 0.000 0.818 52 A HN 0.370 nan 8.150 nan 0.000 0.445 53 G N -0.616 108.119 108.800 -0.109 0.000 2.418 53 G HA2 -0.124 3.842 3.960 0.009 0.000 0.217 53 G HA3 -0.124 3.842 3.960 0.009 0.000 0.217 53 G C 1.513 176.358 174.900 -0.092 0.000 1.158 53 G CA 1.255 46.290 45.100 -0.109 0.000 0.771 53 G HN 0.336 nan 8.290 nan 0.000 0.545 54 V N 1.607 121.484 119.914 -0.061 0.000 2.295 54 V HA -0.097 4.029 4.120 0.009 0.000 0.246 54 V C 3.158 179.190 176.094 -0.103 0.000 1.049 54 V CA 2.068 64.350 62.300 -0.030 0.000 1.024 54 V CB -1.130 30.722 31.823 0.049 0.000 0.648 54 V HN 0.441 nan 8.190 nan 0.000 0.447 55 G N -0.221 108.502 108.800 -0.128 0.000 2.446 55 G HA2 -0.288 3.677 3.960 0.009 0.000 0.217 55 G HA3 -0.288 3.677 3.960 0.009 0.000 0.217 55 G C 1.589 176.373 174.900 -0.192 0.000 1.168 55 G CA 1.135 46.126 45.100 -0.181 0.000 0.771 55 G HN 0.462 nan 8.290 nan 0.000 0.551 56 I N 0.936 121.393 120.570 -0.189 0.000 2.361 56 I HA -0.103 4.072 4.170 0.009 0.000 0.251 56 I C 2.308 178.267 176.117 -0.264 0.000 1.133 56 I CA 0.618 61.771 61.300 -0.245 0.000 1.413 56 I CB -0.016 37.808 38.000 -0.294 0.000 1.073 56 I HN 0.054 nan 8.210 nan 0.000 0.424 57 I N 0.381 120.830 120.570 -0.202 0.000 2.252 57 I HA -0.231 3.945 4.170 0.009 0.000 0.245 57 I C 2.521 178.546 176.117 -0.153 0.000 1.102 57 I CA 1.338 62.540 61.300 -0.164 0.000 1.385 57 I CB -1.495 36.452 38.000 -0.088 0.000 1.064 57 I HN 0.282 nan 8.210 nan 0.000 0.414 58 R N 0.678 121.064 120.500 -0.190 0.000 2.127 58 R HA -0.177 4.168 4.340 0.009 0.000 0.238 58 R C 1.727 177.938 176.300 -0.148 0.000 1.134 58 R CA 1.406 57.380 56.100 -0.210 0.000 0.975 58 R CB -0.256 29.831 30.300 -0.356 0.000 0.865 58 R HN 0.439 nan 8.270 nan 0.000 0.447 59 D N 0.320 120.629 120.400 -0.152 0.000 2.162 59 D HA -0.047 4.598 4.640 0.009 0.000 0.203 59 D C 1.950 178.204 176.300 -0.077 0.000 0.967 59 D CA 0.978 54.917 54.000 -0.101 0.000 0.840 59 D CB 0.145 40.882 40.800 -0.104 0.000 0.972 59 D HN 0.203 nan 8.370 nan 0.000 0.482 60 L N 0.467 121.591 121.223 -0.165 0.000 2.221 60 L HA 0.128 4.473 4.340 0.009 0.000 0.202 60 L C 2.533 179.426 176.870 0.039 0.000 1.074 60 L CA 0.470 55.198 54.840 -0.186 0.000 0.795 60 L CB -0.295 41.382 42.059 -0.637 0.000 0.960 60 L HN -0.097 nan 8.230 nan 0.000 0.458 61 A N 1.183 124.001 122.820 -0.003 0.000 1.927 61 A HA -0.180 4.145 4.320 0.009 0.000 0.220 61 A C -0.229 177.405 177.584 0.083 0.000 1.185 61 A CA 2.028 54.102 52.037 0.062 0.000 0.639 61 A CB -1.910 17.101 19.000 0.017 0.000 0.820 61 A HN 0.275 nan 8.150 nan 0.000 0.451 62 P HA -0.100 nan 4.420 nan 0.000 0.221 62 P C 1.127 178.472 177.300 0.075 0.000 1.145 62 P CA 0.775 63.907 63.100 0.054 0.000 0.795 62 P CB -0.147 31.577 31.700 0.040 0.000 0.775 63 L N -1.237 120.072 121.223 0.143 0.000 2.395 63 L HA 0.019 4.364 4.340 0.009 0.000 0.218 63 L C 1.968 178.842 176.870 0.006 0.000 1.130 63 L CA 0.991 55.919 54.840 0.147 0.000 0.826 63 L CB -0.614 41.670 42.059 0.374 0.000 0.941 63 L HN 0.059 nan 8.230 nan 0.000 0.451 64 I N -5.304 115.292 120.570 0.043 0.000 4.240 64 I HA 0.193 4.368 4.170 0.009 0.000 0.331 64 I C 0.485 176.590 176.117 -0.020 0.000 1.381 64 I CA -0.386 60.891 61.300 -0.039 0.000 1.136 64 I CB 0.399 38.391 38.000 -0.013 0.000 1.137 64 I HN -0.289 nan 8.210 nan 0.000 0.411 65 V N 4.027 123.945 119.914 0.006 0.000 2.557 65 V HA 0.231 4.357 4.120 0.009 0.000 0.301 65 V C 1.561 177.640 176.094 -0.025 0.000 1.026 65 V CA 1.596 63.895 62.300 -0.001 0.000 1.137 65 V CB -0.139 31.690 31.823 0.009 0.000 0.917 65 V HN 0.813 nan 8.190 nan 0.000 0.484 66 G N 3.499 112.283 108.800 -0.027 0.000 2.217 66 G HA2 -0.170 3.796 3.960 0.009 0.000 0.246 66 G HA3 -0.170 3.796 3.960 0.009 0.000 0.246 66 G C 0.104 174.969 174.900 -0.058 0.000 0.990 66 G CA 0.018 45.095 45.100 -0.038 0.000 0.627 66 G HN 0.613 nan 8.290 nan 0.000 0.522 67 E N 0.849 121.005 120.200 -0.072 0.000 2.280 67 E HA 0.399 4.754 4.350 0.009 0.000 0.264 67 E C -0.602 175.945 176.600 -0.087 0.000 1.064 67 E CA -0.676 55.665 56.400 -0.098 0.000 0.900 67 E CB 0.993 30.608 29.700 -0.143 0.000 1.123 67 E HN 0.212 nan 8.360 nan 0.000 0.418 68 D N 2.339 122.680 120.400 -0.099 0.000 2.339 68 D HA 0.055 4.701 4.640 0.009 0.000 0.256 68 D C -1.562 174.670 176.300 -0.113 0.000 1.214 68 D CA -1.946 51.990 54.000 -0.106 0.000 0.877 68 D CB 0.931 41.667 40.800 -0.107 0.000 1.111 68 D HN 0.015 nan 8.370 nan 0.000 0.478 69 P HA -0.063 nan 4.420 nan 0.000 0.230 69 P C 1.509 178.723 177.300 -0.144 0.000 1.158 69 P CA 0.463 63.501 63.100 -0.103 0.000 0.769 69 P CB 0.391 32.038 31.700 -0.089 0.000 0.807 70 L N -0.731 120.378 121.223 -0.189 0.000 2.395 70 L HA 0.029 4.374 4.340 0.009 0.000 0.218 70 L C 0.678 177.443 176.870 -0.175 0.000 1.130 70 L CA 0.520 55.227 54.840 -0.222 0.000 0.826 70 L CB -0.754 41.142 42.059 -0.272 0.000 0.941 70 L HN -0.083 nan 8.230 nan 0.000 0.451 71 N N 1.100 119.722 118.700 -0.130 0.000 3.124 71 N HA 0.153 4.898 4.740 0.009 0.000 0.284 71 N C 1.135 176.610 175.510 -0.059 0.000 1.209 71 N CA 0.184 53.180 53.050 -0.089 0.000 1.149 71 N CB 0.464 38.908 38.487 -0.072 0.000 1.434 71 N HN 0.313 nan 8.380 nan 0.000 0.529 72 I N -0.136 120.384 120.570 -0.084 0.000 2.286 72 I HA -0.167 4.008 4.170 0.009 0.000 0.245 72 I C 1.950 178.138 176.117 0.118 0.000 1.104 72 I CA 0.806 62.095 61.300 -0.019 0.000 1.397 72 I CB 0.060 37.955 38.000 -0.174 0.000 1.072 72 I HN 0.246 nan 8.210 nan 0.000 0.417 73 E N 1.336 121.582 120.200 0.077 0.000 2.085 73 E HA -0.280 4.075 4.350 0.009 0.000 0.194 73 E C 2.098 178.812 176.600 0.189 0.000 0.994 73 E CA 1.280 57.761 56.400 0.135 0.000 0.801 73 E CB -0.226 29.509 29.700 0.059 0.000 0.743 73 E HN 0.437 nan 8.360 nan 0.000 0.453 74 K N 0.755 121.221 120.400 0.110 0.000 2.057 74 K HA -0.126 4.199 4.320 0.009 0.000 0.207 74 K C 2.249 178.921 176.600 0.119 0.000 1.049 74 K CA 0.993 57.343 56.287 0.105 0.000 0.931 74 K CB -0.104 32.414 32.500 0.029 0.000 0.714 74 K HN 0.030 nan 8.250 nan 0.000 0.440 75 I N -0.556 120.052 120.570 0.063 0.000 2.252 75 I HA -0.247 3.928 4.170 0.009 0.000 0.245 75 I C 2.150 178.286 176.117 0.033 0.000 1.102 75 I CA 1.111 62.371 61.300 -0.068 0.000 1.385 75 I CB -0.278 37.663 38.000 -0.098 0.000 1.064 75 I HN 0.388 nan 8.210 nan 0.000 0.414 76 W N 1.979 123.350 121.300 0.117 0.000 2.333 76 W HA -0.306 4.359 4.660 0.008 0.000 0.316 76 W C 2.631 179.335 176.519 0.308 0.000 1.215 76 W CA 2.136 59.648 57.345 0.278 0.000 1.278 76 W CB -0.004 29.607 29.460 0.251 0.000 1.154 76 W HN 0.078 nan 8.180 nan 0.000 0.486 77 E N -0.541 120.032 120.200 0.621 0.000 2.153 77 E HA -0.267 4.089 4.350 0.009 0.000 0.194 77 E C 1.961 178.780 176.600 0.364 0.000 0.988 77 E CA 1.647 58.368 56.400 0.536 0.000 0.811 77 E CB -0.865 29.069 29.700 0.390 0.000 0.746 77 E HN 0.323 nan 8.360 nan 0.000 0.466 78 F N -0.287 119.727 119.950 0.108 0.000 2.102 78 F HA -0.150 4.382 4.527 0.009 0.000 0.298 78 F C 1.591 177.446 175.800 0.091 0.000 1.105 78 F CA 1.361 59.367 58.000 0.012 0.000 1.239 78 F CB -0.282 38.624 39.000 -0.157 0.000 0.991 78 F HN 0.046 nan 8.300 nan 0.000 0.474 79 F N -0.520 119.562 119.950 0.221 0.000 2.126 79 F HA -0.181 4.351 4.527 0.008 0.000 0.299 79 F C 2.308 178.154 175.800 0.077 0.000 1.096 79 F CA 1.126 59.205 58.000 0.132 0.000 1.255 79 F CB -1.677 37.370 39.000 0.077 0.000 0.997 79 F HN 0.067 nan 8.300 nan 0.000 0.479 80 F N 0.815 120.791 119.950 0.044 0.000 2.102 80 F HA -0.175 4.356 4.527 0.008 0.000 0.298 80 F C 2.401 178.130 175.800 -0.118 0.000 1.105 80 F CA 1.732 59.696 58.000 -0.060 0.000 1.239 80 F CB -0.116 38.884 39.000 0.001 0.000 0.991 80 F HN -0.242 nan 8.300 nan 0.000 0.474 81 R N -0.416 120.038 120.500 -0.077 0.000 2.175 81 R HA 0.133 4.478 4.340 0.009 0.000 0.202 81 R C 0.711 176.804 176.300 -0.345 0.000 1.018 81 R CA 0.504 56.477 56.100 -0.212 0.000 1.029 81 R CB -0.053 30.240 30.300 -0.013 0.000 0.959 81 R HN 0.144 nan 8.270 nan 0.000 0.480 82 K N 0.637 120.762 120.400 -0.458 0.000 2.646 82 K HA 0.171 4.496 4.320 0.009 0.000 0.206 82 K C 0.625 176.966 176.600 -0.431 0.000 1.069 82 K CA 0.192 56.137 56.287 -0.571 0.000 1.067 82 K CB 1.234 33.133 32.500 -1.001 0.000 0.807 82 K HN 0.145 nan 8.250 nan 0.000 0.482 83 T N -3.708 110.688 114.554 -0.262 0.000 3.043 83 T HA 0.186 4.542 4.350 0.009 0.000 0.272 83 T C 1.014 175.623 174.700 -0.151 0.000 0.990 83 T CA -0.378 61.689 62.100 -0.056 0.000 0.897 83 T CB -0.284 68.716 68.868 0.221 0.000 1.111 83 T HN 0.094 nan 8.240 nan 0.000 0.529 84 F N 0.732 120.369 119.950 -0.520 0.000 2.560 84 F HA -0.382 4.151 4.527 0.010 0.000 0.695 84 F C 0.656 175.882 175.800 -0.955 0.000 0.486 84 F CA 2.181 59.675 58.000 -0.844 0.000 0.722 84 F CB -1.293 37.004 39.000 -1.171 0.000 1.608 84 F HN 0.356 nan 8.300 nan 0.000 0.266 85 W N 0.618 121.721 121.300 -0.329 0.000 2.800 85 W HA 0.264 4.929 4.660 0.008 0.000 0.249 85 W C 2.270 178.011 176.519 -1.297 0.000 1.294 85 W CA 0.686 57.624 57.345 -0.679 0.000 1.402 85 W CB -0.999 28.147 29.460 -0.523 0.000 1.126 85 W HN 0.376 nan 8.180 nan 0.000 0.652 86 G N 0.784 108.865 108.800 -1.199 0.000 2.450 86 G HA2 -0.250 3.715 3.960 0.009 0.000 0.220 86 G HA3 -0.250 3.715 3.960 0.009 0.000 0.220 86 G C 1.382 175.790 174.900 -0.820 0.000 1.130 86 G CA 0.707 45.233 45.100 -0.957 0.000 0.760 86 G HN 0.237 nan 8.290 nan 0.000 0.557 87 M N 0.683 119.747 119.600 -0.893 0.000 2.453 87 M HA 0.256 4.742 4.480 0.009 0.000 0.239 87 M C 1.098 177.106 176.300 -0.486 0.000 1.151 87 M CA 0.187 54.967 55.300 -0.867 0.000 0.989 87 M CB 0.976 33.051 32.600 -0.874 0.000 1.548 87 M HN 0.204 nan 8.290 nan 0.000 0.479 88 G N 0.135 108.722 108.800 -0.356 0.000 4.973 88 G HA2 0.461 4.427 3.960 0.009 0.000 0.211 88 G HA3 0.461 4.427 3.960 0.009 0.000 0.211 88 G C -0.287 174.542 174.900 -0.117 0.000 0.784 88 G CA -0.483 44.536 45.100 -0.135 0.000 0.657 88 G HN 0.395 nan 8.290 nan 0.000 0.480 89 G N -0.825 107.844 108.800 -0.217 0.000 2.705 89 G HA2 0.892 4.858 3.960 0.009 0.000 0.299 89 G HA3 0.892 4.858 3.960 0.009 0.000 0.299 89 G C 0.176 174.926 174.900 -0.250 0.000 1.315 89 G CA -0.184 44.594 45.100 -0.537 0.000 1.045 89 G HN 0.919 nan 8.290 nan 0.000 0.517 90 G N -1.344 107.238 108.800 -0.363 0.000 2.793 90 G HA2 0.331 4.296 3.960 0.009 0.000 0.248 90 G HA3 0.331 4.296 3.960 0.009 0.000 0.248 90 G C 0.821 175.544 174.900 -0.296 0.000 1.198 90 G CA 0.601 45.696 45.100 -0.009 0.000 0.865 90 G HN 0.690 nan 8.290 nan 0.000 0.534 91 N N -0.048 118.411 118.700 -0.403 0.000 2.104 91 N HA -0.139 4.607 4.740 0.009 0.000 0.190 91 N C 2.011 177.306 175.510 -0.358 0.000 1.024 91 N CA 2.352 54.999 53.050 -0.671 0.000 0.853 91 N CB -0.529 37.764 38.487 -0.325 0.000 1.008 91 N HN 0.223 nan 8.380 nan 0.000 0.424 92 V N 0.415 120.189 119.914 -0.233 0.000 2.346 92 V HA -0.106 4.020 4.120 0.009 0.000 0.244 92 V C 2.212 178.186 176.094 -0.201 0.000 1.037 92 V CA 1.327 63.514 62.300 -0.190 0.000 1.029 92 V CB -0.928 30.799 31.823 -0.160 0.000 0.663 92 V HN 0.131 nan 8.190 nan 0.000 0.454 93 F N 0.031 119.771 119.950 -0.350 0.000 2.102 93 F HA -0.221 4.312 4.527 0.009 0.000 0.298 93 F C 2.310 177.918 175.800 -0.319 0.000 1.105 93 F CA 1.843 59.612 58.000 -0.385 0.000 1.239 93 F CB -0.250 38.443 39.000 -0.512 0.000 0.991 93 F HN 0.161 nan 8.300 nan 0.000 0.474 94 Y N 0.059 120.418 120.300 0.097 0.000 2.352 94 Y HA -0.010 4.545 4.550 0.009 0.000 0.292 94 Y C 2.451 178.327 175.900 -0.040 0.000 1.136 94 Y CA 0.429 58.565 58.100 0.061 0.000 1.227 94 Y CB -1.585 36.952 38.460 0.129 0.000 0.991 94 Y HN 0.145 nan 8.280 nan 0.000 0.545 95 A N 0.154 122.968 122.820 -0.010 0.000 1.933 95 A HA -0.072 4.254 4.320 0.009 0.000 0.218 95 A C 2.640 180.179 177.584 -0.075 0.000 1.175 95 A CA 1.680 53.698 52.037 -0.032 0.000 0.628 95 A CB -1.338 17.610 19.000 -0.087 0.000 0.814 95 A HN 0.441 nan 8.150 nan 0.000 0.444 96 G N -0.650 108.025 108.800 -0.209 0.000 2.402 96 G HA2 -0.198 3.767 3.960 0.009 0.000 0.216 96 G HA3 -0.198 3.767 3.960 0.009 0.000 0.216 96 G C 1.643 176.368 174.900 -0.291 0.000 1.162 96 G CA 1.117 46.036 45.100 -0.302 0.000 0.777 96 G HN 0.454 nan 8.290 nan 0.000 0.539 97 M N 0.945 120.359 119.600 -0.311 0.000 2.159 97 M HA -0.072 4.414 4.480 0.009 0.000 0.263 97 M C 2.900 179.261 176.300 0.101 0.000 1.063 97 M CA 1.358 56.563 55.300 -0.158 0.000 1.110 97 M CB -0.200 32.343 32.600 -0.095 0.000 1.374 97 M HN 0.187 nan 8.290 nan 0.000 0.411 98 S N 0.651 116.438 115.700 0.145 0.000 2.356 98 S HA -0.104 4.371 4.470 0.009 0.000 0.223 98 S C 2.129 176.838 174.600 0.182 0.000 1.032 98 S CA 1.358 59.692 58.200 0.223 0.000 1.005 98 S CB -0.448 62.873 63.200 0.202 0.000 0.867 98 S HN 0.570 nan 8.310 nan 0.000 0.449 99 A N 1.421 124.307 122.820 0.110 0.000 1.883 99 A HA -0.084 4.242 4.320 0.009 0.000 0.217 99 A C 2.101 179.769 177.584 0.141 0.000 1.186 99 A CA 1.365 53.467 52.037 0.108 0.000 0.624 99 A CB -0.768 18.267 19.000 0.058 0.000 0.822 99 A HN 0.479 nan 8.150 nan 0.000 0.444 100 I N -0.533 120.119 120.570 0.135 0.000 2.226 100 I HA -0.248 3.927 4.170 0.009 0.000 0.245 100 I C 2.282 178.556 176.117 0.262 0.000 1.100 100 I CA 1.904 63.318 61.300 0.190 0.000 1.374 100 I CB -0.380 37.755 38.000 0.225 0.000 1.057 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 D N 1.193 121.788 120.400 0.326 0.000 2.097 101 D HA -0.192 4.453 4.640 0.009 0.000 0.195 101 D C 2.185 178.757 176.300 0.453 0.000 0.989 101 D CA 1.439 55.702 54.000 0.439 0.000 0.827 101 D CB -0.010 41.117 40.800 0.545 0.000 0.966 101 D HN 0.260 nan 8.370 nan 0.000 0.456 102 I N 0.575 121.339 120.570 0.324 0.000 2.151 102 I HA -0.307 3.868 4.170 0.009 0.000 0.243 102 I C 2.493 178.771 176.117 0.268 0.000 1.080 102 I CA 1.240 62.700 61.300 0.266 0.000 1.339 102 I CB -0.401 37.706 38.000 0.178 0.000 1.039 102 I HN 0.098 nan 8.210 nan 0.000 0.409 103 A N 0.738 123.691 122.820 0.221 0.000 1.933 103 A HA -0.146 4.179 4.320 0.009 0.000 0.218 103 A C 2.291 179.976 177.584 0.169 0.000 1.175 103 A CA 1.388 53.533 52.037 0.180 0.000 0.628 103 A CB -0.770 18.324 19.000 0.156 0.000 0.814 103 A HN 0.411 nan 8.150 nan 0.000 0.444 104 L N -2.858 118.477 121.223 0.188 0.000 2.093 104 L HA -0.181 4.165 4.340 0.009 0.000 0.208 104 L C 2.547 179.447 176.870 0.051 0.000 1.085 104 L CA 1.059 55.958 54.840 0.097 0.000 0.755 104 L CB -0.549 41.556 42.059 0.078 0.000 0.904 104 L HN 0.566 nan 8.230 nan 0.000 0.435 105 W N 0.761 122.093 121.300 0.054 0.000 2.363 105 W HA -0.216 4.449 4.660 0.009 0.000 0.296 105 W C 2.405 178.921 176.519 -0.006 0.000 1.212 105 W CA 1.457 58.815 57.345 0.021 0.000 1.260 105 W CB -0.371 29.101 29.460 0.020 0.000 1.131 105 W HN 0.209 nan 8.180 nan 0.000 0.530 106 D N 0.199 120.732 120.400 0.223 0.000 2.084 106 D HA -0.190 4.455 4.640 0.009 0.000 0.194 106 D C 1.970 178.322 176.300 0.087 0.000 0.990 106 D CA 1.643 55.719 54.000 0.126 0.000 0.826 106 D CB -0.438 40.438 40.800 0.127 0.000 0.971 106 D HN 0.083 nan 8.370 nan 0.000 0.453 107 I N 0.240 120.855 120.570 0.076 0.000 2.151 107 I HA -0.282 3.893 4.170 0.009 0.000 0.243 107 I C 2.544 178.684 176.117 0.039 0.000 1.080 107 I CA 1.291 62.620 61.300 0.047 0.000 1.339 107 I CB -0.234 37.776 38.000 0.015 0.000 1.039 107 I HN 0.038 nan 8.210 nan 0.000 0.409 108 K N 0.769 121.161 120.400 -0.014 0.000 2.097 108 K HA -0.142 4.183 4.320 0.009 0.000 0.206 108 K C 2.128 178.755 176.600 0.045 0.000 1.049 108 K CA 1.476 57.745 56.287 -0.030 0.000 0.933 108 K CB -0.354 32.026 32.500 -0.201 0.000 0.717 108 K HN 0.403 nan 8.250 nan 0.000 0.442 109 G N 1.203 110.025 108.800 0.036 0.000 2.418 109 G HA2 -0.253 3.712 3.960 0.009 0.000 0.217 109 G HA3 -0.253 3.712 3.960 0.009 0.000 0.217 109 G C 1.258 176.174 174.900 0.027 0.000 1.158 109 G CA 0.858 45.969 45.100 0.018 0.000 0.771 109 G HN 0.285 nan 8.290 nan 0.000 0.545 110 K N -0.797 119.636 120.400 0.054 0.000 2.057 110 K HA -0.077 4.248 4.320 0.009 0.000 0.207 110 K C 2.204 178.853 176.600 0.081 0.000 1.049 110 K CA 1.165 57.489 56.287 0.060 0.000 0.931 110 K CB -0.371 32.173 32.500 0.073 0.000 0.714 110 K HN 0.358 nan 8.250 nan 0.000 0.440 111 Y N 1.455 121.742 120.300 -0.021 0.000 2.165 111 Y HA -0.163 4.393 4.550 0.009 0.000 0.286 111 Y C 1.515 177.398 175.900 -0.030 0.000 1.155 111 Y CA 1.450 59.535 58.100 -0.025 0.000 1.164 111 Y CB 0.021 38.460 38.460 -0.036 0.000 0.978 111 Y HN -0.056 nan 8.280 nan 0.000 0.513 112 L N -0.931 120.297 121.223 0.008 0.000 2.592 112 L HA 0.232 4.578 4.340 0.009 0.000 0.227 112 L C 1.591 178.416 176.870 -0.076 0.000 1.127 112 L CA 0.583 55.378 54.840 -0.075 0.000 0.884 112 L CB -0.430 41.630 42.059 0.002 0.000 1.065 112 L HN 0.439 nan 8.230 nan 0.000 0.457 113 G N 1.269 110.036 108.800 -0.055 0.000 2.147 113 G HA2 -0.235 3.730 3.960 0.009 0.000 0.244 113 G HA3 -0.235 3.730 3.960 0.009 0.000 0.244 113 G C 0.091 174.962 174.900 -0.049 0.000 1.005 113 G CA 0.306 45.377 45.100 -0.049 0.000 0.713 113 G HN 0.292 nan 8.290 nan 0.000 0.515 114 V N -3.832 116.045 119.914 -0.060 0.000 3.007 114 V HA 0.936 5.061 4.120 0.009 0.000 0.311 114 V C -2.381 173.622 176.094 -0.152 0.000 1.120 114 V CA -2.644 59.593 62.300 -0.104 0.000 0.980 114 V CB 2.360 34.114 31.823 -0.116 0.000 1.033 114 V HN 0.069 nan 8.190 nan 0.000 0.429 115 P HA 0.171 nan 4.420 nan 0.000 0.269 115 P C 1.079 178.130 177.300 -0.416 0.000 1.215 115 P CA 0.118 63.031 63.100 -0.313 0.000 0.780 115 P CB 1.242 32.731 31.700 -0.351 0.000 0.898 116 V N 2.221 121.809 119.914 -0.544 0.000 2.392 116 V HA -0.292 3.833 4.120 0.009 0.000 0.249 116 V C 2.356 178.387 176.094 -0.104 0.000 1.059 116 V CA 2.425 64.525 62.300 -0.333 0.000 1.051 116 V CB -1.866 29.673 31.823 -0.474 0.000 0.658 116 V HN 0.625 nan 8.190 nan 0.000 0.455 117 Y N 0.314 120.672 120.300 0.097 0.000 2.315 117 Y HA -0.223 4.332 4.550 0.009 0.000 0.288 117 Y C 2.329 178.279 175.900 0.083 0.000 1.154 117 Y CA 1.389 59.568 58.100 0.132 0.000 1.229 117 Y CB -0.939 37.618 38.460 0.163 0.000 0.980 117 Y HN 0.166 nan 8.280 nan 0.000 0.540 118 Q N 0.944 120.574 119.800 -0.282 0.000 2.124 118 Q HA -0.054 4.291 4.340 0.009 0.000 0.202 118 Q C 2.255 178.284 176.000 0.049 0.000 0.977 118 Q CA 1.514 57.263 55.803 -0.090 0.000 0.850 118 Q CB -0.324 28.287 28.738 -0.211 0.000 0.901 118 Q HN 0.663 nan 8.270 nan 0.000 0.429 119 L N -0.252 121.023 121.223 0.087 0.000 2.478 119 L HA -0.030 4.316 4.340 0.009 0.000 0.223 119 L C 1.785 178.842 176.870 0.313 0.000 1.140 119 L CA 0.314 55.284 54.840 0.217 0.000 0.842 119 L CB -0.069 42.183 42.059 0.321 0.000 0.953 119 L HN 0.113 nan 8.230 nan 0.000 0.452 120 L N -0.897 120.451 121.223 0.208 0.000 2.640 120 L HA 0.261 4.607 4.340 0.009 0.000 0.230 120 L C 1.203 178.138 176.870 0.109 0.000 1.123 120 L CA 0.512 55.425 54.840 0.123 0.000 0.900 120 L CB 0.394 42.456 42.059 0.005 0.000 1.146 120 L HN 0.391 nan 8.230 nan 0.000 0.484 121 G N -1.140 107.737 108.800 0.127 0.000 2.273 121 G HA2 0.098 4.063 3.960 0.009 0.000 0.162 121 G HA3 0.098 4.063 3.960 0.009 0.000 0.162 121 G C 0.480 175.451 174.900 0.117 0.000 1.006 121 G CA -0.323 44.838 45.100 0.102 0.000 0.704 121 G HN 0.660 nan 8.290 nan 0.000 0.487 122 G N -0.428 108.485 108.800 0.189 0.000 2.549 122 G HA2 0.208 4.173 3.960 0.009 0.000 0.404 122 G HA3 0.208 4.173 3.960 0.009 0.000 0.404 122 G C -0.346 174.690 174.900 0.227 0.000 1.292 122 G CA 0.166 45.412 45.100 0.243 0.000 0.935 122 G HN 0.990 nan 8.290 nan 0.000 0.512 123 K N 0.461 120.937 120.400 0.127 0.000 2.183 123 K HA 0.518 4.843 4.320 0.009 0.000 0.272 123 K C 1.342 177.894 176.600 -0.081 0.000 1.113 123 K CA 0.465 56.674 56.287 -0.130 0.000 0.949 123 K CB -0.145 32.233 32.500 -0.204 0.000 1.365 123 K HN 0.475 nan 8.250 nan 0.000 0.420 124 T N 1.904 116.411 114.554 -0.078 0.000 2.894 124 T HA 0.031 4.386 4.350 0.009 0.000 0.258 124 T C 0.249 174.913 174.700 -0.059 0.000 1.043 124 T CA 0.665 62.742 62.100 -0.040 0.000 1.141 124 T CB 0.101 68.964 68.868 -0.008 0.000 0.873 124 T HN 0.486 nan 8.240 nan 0.000 0.449 125 N N 1.772 120.402 118.700 -0.117 0.000 2.479 125 N HA 0.262 5.007 4.740 0.009 0.000 0.261 125 N C 0.227 175.621 175.510 -0.193 0.000 0.979 125 N CA -0.170 52.804 53.050 -0.126 0.000 0.930 125 N CB 2.098 40.494 38.487 -0.151 0.000 1.172 125 N HN 0.305 nan 8.380 nan 0.000 0.499 126 E N 1.025 121.137 120.200 -0.147 0.000 2.216 126 E HA 0.004 4.359 4.350 0.009 0.000 0.192 126 E C -0.067 176.437 176.600 -0.162 0.000 0.988 126 E CA 1.031 57.333 56.400 -0.164 0.000 0.834 126 E CB 0.464 30.091 29.700 -0.121 0.000 0.772 126 E HN 0.369 nan 8.360 nan 0.000 0.479 127 K N -0.080 120.240 120.400 -0.135 0.000 2.512 127 K HA 0.459 4.784 4.320 0.009 0.000 0.263 127 K C -1.689 174.923 176.600 0.019 0.000 0.966 127 K CA -0.503 55.732 56.287 -0.088 0.000 0.851 127 K CB 1.722 34.110 32.500 -0.188 0.000 1.395 127 K HN -0.149 nan 8.250 nan 0.000 0.440 128 L N 2.889 124.203 121.223 0.152 0.000 2.377 128 L HA 0.485 4.830 4.340 0.009 0.000 0.270 128 L C -0.173 176.992 176.870 0.492 0.000 0.991 128 L CA -0.787 54.158 54.840 0.176 0.000 0.851 128 L CB 1.596 43.533 42.059 -0.205 0.000 1.218 128 L HN 0.545 nan 8.230 nan 0.000 0.420 129 R N 1.827 122.687 120.500 0.600 0.000 2.537 129 R HA 0.158 4.503 4.340 0.009 0.000 0.281 129 R C -0.793 175.687 176.300 0.300 0.000 0.988 129 R CA 0.667 56.895 56.100 0.214 0.000 1.077 129 R CB 0.479 30.894 30.300 0.192 0.000 0.932 129 R HN 0.533 nan 8.270 nan 0.000 0.409 130 T N 5.217 119.858 114.554 0.144 0.000 2.876 130 T HA 0.342 4.697 4.350 0.009 0.000 0.289 130 T C -1.289 173.588 174.700 0.296 0.000 1.014 130 T CA -0.570 61.708 62.100 0.296 0.000 0.986 130 T CB 0.920 69.986 68.868 0.330 0.000 1.021 130 T HN 0.533 nan 8.240 nan 0.000 0.458 131 Y N 0.405 120.812 120.300 0.180 0.000 2.457 131 Y HA 0.842 5.398 4.550 0.009 0.000 0.333 131 Y C -0.175 175.569 175.900 -0.259 0.000 1.119 131 Y CA -1.837 56.246 58.100 -0.027 0.000 1.143 131 Y CB 0.778 39.202 38.460 -0.059 0.000 1.230 131 Y HN 0.693 nan 8.280 nan 0.000 0.469 132 A N 2.302 124.783 122.820 -0.566 0.000 2.354 132 A HA 0.481 4.807 4.320 0.009 0.000 0.281 132 A C -0.122 177.259 177.584 -0.339 0.000 1.174 132 A CA -0.348 51.034 52.037 -1.092 0.000 0.828 132 A CB -0.086 17.610 19.000 -2.173 0.000 1.099 132 A HN 0.731 nan 8.150 nan 0.000 0.516 133 S N 2.240 117.902 115.700 -0.065 0.000 2.454 133 S HA 0.493 4.968 4.470 0.009 0.000 0.306 133 S C -0.517 174.109 174.600 0.043 0.000 1.100 133 S CA -0.302 57.980 58.200 0.136 0.000 1.087 133 S CB 0.223 63.515 63.200 0.154 0.000 1.019 133 S HN 0.773 nan 8.310 nan 0.000 0.480 134 Q N 2.781 122.630 119.800 0.082 0.000 2.418 134 Q HA -0.115 4.231 4.340 0.009 0.000 0.293 134 Q C -0.048 176.003 176.000 0.086 0.000 1.398 134 Q CA 0.181 56.044 55.803 0.100 0.000 0.720 134 Q CB -2.138 26.694 28.738 0.156 0.000 1.100 134 Q HN 0.687 nan 8.270 nan 0.000 0.381 135 L N 1.029 122.273 121.223 0.036 0.000 2.552 135 L HA -0.111 4.234 4.340 0.009 0.000 0.227 135 L C 2.639 179.413 176.870 -0.160 0.000 1.146 135 L CA 1.897 56.740 54.840 0.005 0.000 0.858 135 L CB -0.230 41.815 42.059 -0.024 0.000 0.969 135 L HN 0.437 nan 8.230 nan 0.000 0.451 136 Q N -1.285 118.388 119.800 -0.212 0.000 2.439 136 Q HA -0.180 4.165 4.340 0.009 0.000 0.211 136 Q C 0.944 176.557 176.000 -0.646 0.000 0.978 136 Q CA 1.563 57.088 55.803 -0.463 0.000 0.897 136 Q CB -0.419 28.125 28.738 -0.324 0.000 0.956 136 Q HN 0.405 nan 8.270 nan 0.000 0.483 137 F N 0.587 120.467 119.950 -0.116 0.000 2.661 137 F HA 0.496 5.028 4.527 0.009 0.000 0.306 137 F C 1.239 176.943 175.800 -0.160 0.000 1.094 137 F CA 0.263 58.194 58.000 -0.115 0.000 1.254 137 F CB 0.638 39.617 39.000 -0.036 0.000 1.040 137 F HN 0.235 nan 8.300 nan 0.000 0.562 138 G N -0.176 108.578 108.800 -0.077 0.000 2.707 138 G HA2 -0.177 3.788 3.960 0.009 0.000 0.686 138 G HA3 -0.177 3.788 3.960 0.009 0.000 0.686 138 G C -1.389 173.587 174.900 0.127 0.000 1.315 138 G CA -0.893 44.167 45.100 -0.067 0.000 0.832 138 G HN 0.217 nan 8.290 nan 0.000 0.573 139 W N 1.463 122.717 121.300 -0.077 0.000 2.883 139 W HA 0.481 5.146 4.660 0.009 0.000 0.335 139 W C 1.007 177.523 176.519 -0.005 0.000 1.083 139 W CA 0.568 57.886 57.345 -0.044 0.000 1.233 139 W CB 1.423 30.855 29.460 -0.046 0.000 1.412 139 W HN 2.283 nan 8.180 nan 0.000 0.490 140 G N 4.418 112.907 108.800 -0.517 0.000 2.677 140 G HA2 -0.442 3.524 3.960 0.009 0.000 0.321 140 G HA3 -0.442 3.524 3.960 0.009 0.000 0.321 140 G C 0.678 175.518 174.900 -0.100 0.000 1.181 140 G CA 1.357 46.291 45.100 -0.277 0.000 0.965 140 G HN 0.488 nan 8.290 nan 0.000 0.548 141 D N 1.541 121.942 120.400 0.002 0.000 2.081 141 D HA 0.041 4.686 4.640 0.009 0.000 0.194 141 D C 1.319 177.642 176.300 0.039 0.000 0.986 141 D CA 1.305 55.318 54.000 0.020 0.000 0.837 141 D CB -0.096 40.731 40.800 0.045 0.000 0.985 141 D HN 0.388 nan 8.370 nan 0.000 0.448 142 K N 2.270 122.720 120.400 0.083 0.000 2.220 142 K HA 0.173 4.499 4.320 0.009 0.000 0.283 142 K C -0.456 176.239 176.600 0.159 0.000 1.098 142 K CA -0.159 56.227 56.287 0.165 0.000 0.928 142 K CB -0.010 32.633 32.500 0.239 0.000 1.214 142 K HN 0.044 nan 8.250 nan 0.000 0.442 143 N N 4.868 123.648 118.700 0.133 0.000 2.500 143 N HA 0.115 4.860 4.740 0.009 0.000 0.236 143 N C -0.481 175.147 175.510 0.198 0.000 1.022 143 N CA -0.139 52.962 53.050 0.084 0.000 0.935 143 N CB 0.612 39.100 38.487 0.001 0.000 1.147 143 N HN 0.605 nan 8.380 nan 0.000 0.512 144 H N 0.070 119.161 119.070 0.035 0.000 2.948 144 H HA 0.340 4.902 4.556 0.009 0.000 0.315 144 H C -0.529 174.858 175.328 0.097 0.000 1.360 144 H CA -0.735 55.347 56.048 0.056 0.000 1.125 144 H CB 0.697 30.477 29.762 0.029 0.000 1.844 144 H HN 0.105 nan 8.280 nan 0.000 0.529 145 I N 2.298 122.969 120.570 0.168 0.000 2.587 145 I HA 0.003 4.178 4.170 0.009 0.000 0.284 145 I C 0.342 176.426 176.117 -0.056 0.000 1.134 145 I CA 0.018 61.382 61.300 0.107 0.000 1.410 145 I CB 0.157 38.278 38.000 0.203 0.000 1.392 145 I HN 0.164 nan 8.210 nan 0.000 0.545 146 L N 7.335 128.396 121.223 -0.270 0.000 2.312 146 L HA 0.305 4.650 4.340 0.009 0.000 0.281 146 L C 0.687 177.572 176.870 0.024 0.000 1.070 146 L CA -0.321 54.315 54.840 -0.340 0.000 0.805 146 L CB 1.538 43.034 42.059 -0.938 0.000 1.174 146 L HN 0.482 nan 8.230 nan 0.000 0.434 147 V N -0.261 119.759 119.914 0.175 0.000 3.058 147 V HA 0.009 4.134 4.120 0.009 0.000 0.233 147 V C 1.026 177.294 176.094 0.291 0.000 1.255 147 V CA 0.657 63.111 62.300 0.258 0.000 1.267 147 V CB 0.967 32.878 31.823 0.147 0.000 1.049 147 V HN 0.907 nan 8.190 nan 0.000 0.486 148 T N -0.852 113.841 114.554 0.231 0.000 2.910 148 T HA 0.235 4.591 4.350 0.009 0.000 0.293 148 T C -1.533 173.311 174.700 0.239 0.000 1.015 148 T CA -1.341 60.863 62.100 0.174 0.000 1.094 148 T CB 1.394 70.335 68.868 0.121 0.000 0.968 148 T HN 0.040 nan 8.240 nan 0.000 0.521 149 P HA -0.117 nan 4.420 nan 0.000 0.216 149 P C 1.411 178.791 177.300 0.133 0.000 1.150 149 P CA 0.968 64.119 63.100 0.086 0.000 0.843 149 P CB 0.119 31.822 31.700 0.005 0.000 0.787 150 E N 0.156 120.420 120.200 0.106 0.000 2.110 150 E HA -0.200 4.155 4.350 0.009 0.000 0.193 150 E C 1.889 178.550 176.600 0.102 0.000 0.988 150 E CA 1.331 57.784 56.400 0.088 0.000 0.804 150 E CB -0.761 28.980 29.700 0.067 0.000 0.745 150 E HN 0.176 nan 8.360 nan 0.000 0.458 151 E N -0.606 119.668 120.200 0.124 0.000 2.110 151 E HA -0.180 4.175 4.350 0.009 0.000 0.193 151 E C 2.018 178.610 176.600 -0.014 0.000 0.988 151 E CA 0.949 57.386 56.400 0.062 0.000 0.804 151 E CB -0.394 29.334 29.700 0.046 0.000 0.745 151 E HN 0.461 nan 8.360 nan 0.000 0.458 152 Y N 1.022 121.310 120.300 -0.019 0.000 2.200 152 Y HA -0.150 4.406 4.550 0.009 0.000 0.290 152 Y C 2.510 178.393 175.900 -0.030 0.000 1.137 152 Y CA 1.084 59.161 58.100 -0.038 0.000 1.163 152 Y CB -0.630 37.799 38.460 -0.052 0.000 0.988 152 Y HN 0.029 nan 8.280 nan 0.000 0.518 153 A N 0.219 123.118 122.820 0.132 0.000 1.908 153 A HA -0.263 4.062 4.320 0.009 0.000 0.218 153 A C 2.061 179.671 177.584 0.043 0.000 1.181 153 A CA 2.072 54.148 52.037 0.063 0.000 0.627 153 A CB -0.722 18.307 19.000 0.049 0.000 0.818 153 A HN 0.535 nan 8.150 nan 0.000 0.445 154 E N -0.436 119.791 120.200 0.046 0.000 2.085 154 E HA -0.136 4.220 4.350 0.009 0.000 0.194 154 E C 2.325 178.950 176.600 0.042 0.000 0.994 154 E CA 1.052 57.478 56.400 0.044 0.000 0.801 154 E CB -0.296 29.436 29.700 0.054 0.000 0.743 154 E HN 0.636 nan 8.360 nan 0.000 0.453 155 A N 1.341 124.170 122.820 0.015 0.000 1.902 155 A HA -0.114 4.211 4.320 0.009 0.000 0.217 155 A C 2.386 179.977 177.584 0.012 0.000 1.181 155 A CA 1.640 53.695 52.037 0.029 0.000 0.623 155 A CB -0.674 18.298 19.000 -0.047 0.000 0.818 155 A HN 0.302 nan 8.150 nan 0.000 0.443 156 A N -0.133 122.680 122.820 -0.012 0.000 1.883 156 A HA -0.204 4.121 4.320 0.009 0.000 0.217 156 A C 2.249 179.814 177.584 -0.032 0.000 1.186 156 A CA 1.687 53.697 52.037 -0.044 0.000 0.624 156 A CB -0.507 18.478 19.000 -0.024 0.000 0.822 156 A HN 0.552 nan 8.150 nan 0.000 0.444 157 R N -0.674 119.830 120.500 0.005 0.000 2.091 157 R HA -0.110 4.235 4.340 0.009 0.000 0.238 157 R C 2.506 178.832 176.300 0.044 0.000 1.136 157 R CA 1.245 57.357 56.100 0.021 0.000 0.959 157 R CB -0.492 29.827 30.300 0.032 0.000 0.856 157 R HN 0.533 nan 8.270 nan 0.000 0.437 158 A N 1.162 124.029 122.820 0.079 0.000 1.908 158 A HA -0.155 4.170 4.320 0.009 0.000 0.218 158 A C 2.365 180.054 177.584 0.175 0.000 1.181 158 A CA 1.808 53.943 52.037 0.164 0.000 0.627 158 A CB -0.687 18.461 19.000 0.247 0.000 0.818 158 A HN 0.420 nan 8.150 nan 0.000 0.445 159 A N -0.837 121.960 122.820 -0.038 0.000 1.902 159 A HA 0.018 4.343 4.320 0.009 0.000 0.217 159 A C 2.029 179.619 177.584 0.010 0.000 1.181 159 A CA 1.673 53.518 52.037 -0.320 0.000 0.623 159 A CB -0.529 18.036 19.000 -0.725 0.000 0.818 159 A HN 0.395 nan 8.150 nan 0.000 0.443 160 L N 0.210 121.428 121.223 -0.009 0.000 2.056 160 L HA -0.149 4.196 4.340 0.009 0.000 0.207 160 L C 1.787 178.678 176.870 0.035 0.000 1.078 160 L CA 1.920 56.769 54.840 0.016 0.000 0.749 160 L CB -0.715 41.339 42.059 -0.008 0.000 0.901 160 L HN 0.309 nan 8.230 nan 0.000 0.433 161 D N -0.725 119.709 120.400 0.056 0.000 2.218 161 D HA -0.190 4.456 4.640 0.009 0.000 0.204 161 D C 1.548 177.896 176.300 0.080 0.000 0.976 161 D CA 0.971 55.009 54.000 0.063 0.000 0.853 161 D CB -0.136 40.710 40.800 0.078 0.000 0.939 161 D HN 0.265 nan 8.370 nan 0.000 0.481 162 D N -0.942 119.547 120.400 0.148 0.000 2.363 162 D HA 0.066 4.711 4.640 0.009 0.000 0.226 162 D C 1.307 177.563 176.300 -0.072 0.000 1.020 162 D CA 0.744 54.844 54.000 0.167 0.000 0.892 162 D CB 0.001 41.108 40.800 0.511 0.000 0.900 162 D HN 0.265 nan 8.370 nan 0.000 0.531 163 G N -0.472 108.272 108.800 -0.093 0.000 2.141 163 G HA2 -0.285 3.680 3.960 0.009 0.000 0.231 163 G HA3 -0.285 3.680 3.960 0.009 0.000 0.231 163 G C -0.067 174.639 174.900 -0.324 0.000 0.984 163 G CA -0.066 44.913 45.100 -0.202 0.000 0.660 163 G HN 0.308 nan 8.290 nan 0.000 0.525 164 Y N 1.119 121.357 120.300 -0.104 0.000 2.309 164 Y HA 0.438 4.993 4.550 0.009 0.000 0.327 164 Y C 1.308 177.119 175.900 -0.148 0.000 1.172 164 Y CA -0.089 57.919 58.100 -0.153 0.000 1.280 164 Y CB 0.971 39.303 38.460 -0.213 0.000 1.234 164 Y HN 0.207 nan 8.280 nan 0.000 0.512 165 D N 0.080 120.476 120.400 -0.007 0.000 2.462 165 D HA 0.383 5.028 4.640 0.009 0.000 0.221 165 D C -0.499 175.739 176.300 -0.103 0.000 1.173 165 D CA -0.070 53.891 54.000 -0.065 0.000 0.831 165 D CB 0.054 40.800 40.800 -0.091 0.000 1.001 165 D HN 0.448 nan 8.370 nan 0.000 0.499 166 A N 0.273 123.052 122.820 -0.068 0.000 2.547 166 A HA 0.649 4.975 4.320 0.009 0.000 0.297 166 A C -1.163 176.359 177.584 -0.103 0.000 1.056 166 A CA -0.916 51.044 52.037 -0.129 0.000 0.688 166 A CB 1.174 20.085 19.000 -0.148 0.000 1.282 166 A HN 0.306 nan 8.150 nan 0.000 0.400 167 I N -1.340 119.134 120.570 -0.159 0.000 3.042 167 I HA 0.862 5.038 4.170 0.009 0.000 0.310 167 I C -0.736 175.272 176.117 -0.182 0.000 1.117 167 I CA -0.830 60.366 61.300 -0.172 0.000 1.003 167 I CB 2.189 40.067 38.000 -0.204 0.000 1.228 167 I HN 0.610 nan 8.210 nan 0.000 0.443 168 K N 2.750 123.085 120.400 -0.108 0.000 2.378 168 K HA 0.857 5.182 4.320 0.009 0.000 0.252 168 K C -2.041 174.548 176.600 -0.020 0.000 0.931 168 K CA -0.883 55.339 56.287 -0.108 0.000 0.794 168 K CB 2.380 34.813 32.500 -0.112 0.000 1.181 168 K HN 0.744 nan 8.250 nan 0.000 0.425 169 V N 2.670 122.579 119.914 -0.008 0.000 2.888 169 V HA 0.339 4.464 4.120 0.009 0.000 0.309 169 V C -1.893 174.222 176.094 0.035 0.000 1.114 169 V CA -0.707 61.615 62.300 0.038 0.000 0.940 169 V CB 2.021 33.892 31.823 0.079 0.000 1.021 169 V HN 0.937 nan 8.190 nan 0.000 0.426 170 D N 7.531 127.959 120.400 0.046 0.000 2.396 170 D HA 0.470 5.116 4.640 0.009 0.000 0.225 170 D C -1.874 174.447 176.300 0.034 0.000 1.121 170 D CA -1.958 52.065 54.000 0.037 0.000 0.853 170 D CB 2.232 43.100 40.800 0.114 0.000 1.043 170 D HN 0.458 nan 8.370 nan 0.000 0.500 171 P HA 0.097 nan 4.420 nan 0.000 0.255 171 P C 1.011 178.209 177.300 -0.170 0.000 1.248 171 P CA 0.149 63.178 63.100 -0.119 0.000 0.807 171 P CB 0.641 32.314 31.700 -0.045 0.000 1.150 172 L N -0.951 120.165 121.223 -0.179 0.000 2.672 172 L HA 0.223 4.569 4.340 0.009 0.000 0.236 172 L C 2.529 179.419 176.870 0.033 0.000 1.092 172 L CA 0.163 54.890 54.840 -0.189 0.000 0.887 172 L CB -0.241 41.488 42.059 -0.549 0.000 1.168 172 L HN -0.067 nan 8.230 nan 0.000 0.502 173 E N 1.269 121.493 120.200 0.040 0.000 2.097 173 E HA -0.187 4.168 4.350 0.009 0.000 0.196 173 E C 0.622 177.268 176.600 0.077 0.000 1.000 173 E CA 1.004 57.456 56.400 0.085 0.000 0.804 173 E CB 0.324 30.062 29.700 0.063 0.000 0.740 173 E HN 0.138 nan 8.360 nan 0.000 0.454 174 I N 3.324 123.925 120.570 0.051 0.000 2.337 174 I HA 0.050 4.225 4.170 0.009 0.000 0.291 174 I C 0.244 176.403 176.117 0.070 0.000 1.046 174 I CA -0.524 60.815 61.300 0.064 0.000 1.324 174 I CB 0.279 38.322 38.000 0.071 0.000 1.409 174 I HN 0.204 nan 8.210 nan 0.000 0.494 175 D N 7.136 127.570 120.400 0.056 0.000 2.414 175 D HA 0.100 4.745 4.640 0.009 0.000 0.259 175 D C 1.112 177.437 176.300 0.041 0.000 1.269 175 D CA -0.411 53.611 54.000 0.036 0.000 1.028 175 D CB 0.566 41.355 40.800 -0.018 0.000 1.093 175 D HN 0.546 nan 8.370 nan 0.000 0.545 176 R N -0.652 119.866 120.500 0.029 0.000 2.235 176 R HA 0.017 4.363 4.340 0.009 0.000 0.213 176 R C 0.332 176.655 176.300 0.038 0.000 1.059 176 R CA 0.560 56.680 56.100 0.034 0.000 0.997 176 R CB -0.598 29.717 30.300 0.025 0.000 0.884 176 R HN 0.278 nan 8.270 nan 0.000 0.462 177 N N 0.456 119.177 118.700 0.034 0.000 2.280 177 N HA 0.071 4.816 4.740 0.009 0.000 0.192 177 N C 0.702 176.244 175.510 0.053 0.000 1.109 177 N CA 0.849 53.921 53.050 0.038 0.000 0.855 177 N CB 1.329 39.831 38.487 0.026 0.000 0.974 177 N HN 0.523 nan 8.380 nan 0.000 0.482 178 G N 1.003 109.842 108.800 0.064 0.000 2.143 178 G HA2 -0.219 3.746 3.960 0.009 0.000 0.249 178 G HA3 -0.219 3.746 3.960 0.009 0.000 0.249 178 G C -0.445 174.509 174.900 0.089 0.000 0.981 178 G CA -0.091 45.060 45.100 0.084 0.000 0.665 178 G HN 0.250 nan 8.290 nan 0.000 0.528 179 D N 0.424 120.866 120.400 0.070 0.000 2.329 179 D HA 0.448 5.093 4.640 0.009 0.000 0.246 179 D C -0.258 176.094 176.300 0.088 0.000 1.111 179 D CA -0.146 53.898 54.000 0.075 0.000 0.941 179 D CB 1.059 41.886 40.800 0.045 0.000 1.169 179 D HN 0.109 nan 8.370 nan 0.000 0.441 180 D N 0.762 121.233 120.400 0.118 0.000 2.412 180 D HA 0.104 4.749 4.640 0.009 0.000 0.224 180 D C 0.454 176.805 176.300 0.084 0.000 1.093 180 D CA -0.562 53.525 54.000 0.145 0.000 0.850 180 D CB 0.562 41.514 40.800 0.255 0.000 1.046 180 D HN 0.203 nan 8.370 nan 0.000 0.507 181 C N 2.718 122.042 119.300 0.039 0.000 2.456 181 C HA -0.032 4.433 4.460 0.009 0.000 0.279 181 C C 2.597 177.558 174.990 -0.047 0.000 1.427 181 C CA -0.128 58.887 59.018 -0.004 0.000 1.778 181 C CB -0.694 27.056 27.740 0.017 0.000 1.842 181 C HN 0.595 nan 8.230 nan 0.000 0.531 182 V N -0.268 119.558 119.914 -0.147 0.000 2.427 182 V HA -0.141 3.985 4.120 0.009 0.000 0.248 182 V C 1.565 177.327 176.094 -0.552 0.000 1.051 182 V CA 2.032 64.061 62.300 -0.452 0.000 1.048 182 V CB -0.458 30.890 31.823 -0.792 0.000 0.666 182 V HN 0.498 nan 8.190 nan 0.000 0.456 183 F N -1.303 118.677 119.950 0.049 0.000 2.746 183 F HA 0.385 4.918 4.527 0.010 0.000 0.320 183 F C 0.932 176.750 175.800 0.031 0.000 1.097 183 F CA -0.679 57.347 58.000 0.043 0.000 1.195 183 F CB 0.279 39.310 39.000 0.051 0.000 1.056 183 F HN 0.112 nan 8.300 nan 0.000 0.562 184 Q N 0.087 119.983 119.800 0.159 0.000 2.345 184 Q HA 0.305 4.650 4.340 0.009 0.000 0.268 184 Q C -0.592 175.430 176.000 0.038 0.000 1.054 184 Q CA -0.903 54.958 55.803 0.096 0.000 0.835 184 Q CB 1.655 30.443 28.738 0.083 0.000 1.339 184 Q HN -0.178 nan 8.270 nan 0.000 0.447 185 N N 2.806 121.521 118.700 0.025 0.000 2.671 185 N HA 0.054 4.799 4.740 0.009 0.000 0.274 185 N C -1.119 174.370 175.510 -0.034 0.000 1.188 185 N CA 0.280 53.327 53.050 -0.005 0.000 1.065 185 N CB 0.084 38.572 38.487 0.002 0.000 1.415 185 N HN 0.270 nan 8.380 nan 0.000 0.511 186 R N 1.223 121.681 120.500 -0.071 0.000 2.744 186 R HA 0.341 4.686 4.340 0.009 0.000 0.279 186 R C 0.030 176.180 176.300 -0.251 0.000 0.977 186 R CA -0.758 55.269 56.100 -0.122 0.000 0.906 186 R CB 0.700 30.940 30.300 -0.099 0.000 1.197 186 R HN 0.266 nan 8.270 nan 0.000 0.463 187 N N 1.147 119.663 118.700 -0.306 0.000 2.725 187 N HA -0.190 4.556 4.740 0.009 0.000 0.251 187 N C 0.635 175.895 175.510 -0.417 0.000 1.031 187 N CA 0.629 53.365 53.050 -0.523 0.000 0.720 187 N CB -0.760 37.011 38.487 -1.193 0.000 0.930 187 N HN 0.551 nan 8.380 nan 0.000 0.543 188 R N 0.605 120.994 120.500 -0.186 0.000 2.200 188 R HA -0.115 4.230 4.340 0.009 0.000 0.234 188 R C 1.784 178.071 176.300 -0.021 0.000 1.127 188 R CA 1.404 57.457 56.100 -0.079 0.000 0.989 188 R CB -0.224 30.051 30.300 -0.042 0.000 0.869 188 R HN 0.606 nan 8.270 nan 0.000 0.459 189 N N 0.259 118.942 118.700 -0.028 0.000 2.519 189 N HA -0.213 4.533 4.740 0.009 0.000 0.186 189 N C 0.979 176.576 175.510 0.145 0.000 1.062 189 N CA 0.959 54.036 53.050 0.044 0.000 0.910 189 N CB -0.264 38.245 38.487 0.037 0.000 0.958 189 N HN 0.230 nan 8.380 nan 0.000 0.445 190 Y N 2.559 122.849 120.300 -0.018 0.000 2.241 190 Y HA -0.134 4.422 4.550 0.009 0.000 0.286 190 Y C 2.616 178.504 175.900 -0.020 0.000 1.166 190 Y CA 0.893 58.974 58.100 -0.031 0.000 1.203 190 Y CB -0.753 37.680 38.460 -0.045 0.000 0.977 190 Y HN 0.271 nan 8.280 nan 0.000 0.529 191 S N -1.520 114.271 115.700 0.152 0.000 2.603 191 S HA 0.207 4.683 4.470 0.009 0.000 0.220 191 S C 1.645 176.278 174.600 0.056 0.000 0.967 191 S CA 0.304 58.554 58.200 0.084 0.000 0.920 191 S CB -0.167 63.081 63.200 0.080 0.000 0.773 191 S HN 0.342 nan 8.310 nan 0.000 0.529 192 G N 1.146 109.983 108.800 0.063 0.000 2.583 192 G HA2 0.602 4.567 3.960 0.009 0.000 0.214 192 G HA3 0.602 4.567 3.960 0.009 0.000 0.214 192 G C -0.387 174.540 174.900 0.044 0.000 2.072 192 G CA -0.516 44.612 45.100 0.046 0.000 0.745 192 G HN 0.370 nan 8.290 nan 0.000 0.762 193 L N 0.801 122.055 121.223 0.052 0.000 2.381 193 L HA 0.487 4.832 4.340 0.009 0.000 0.268 193 L C -0.606 176.306 176.870 0.070 0.000 0.997 193 L CA -0.741 54.129 54.840 0.051 0.000 0.818 193 L CB 2.612 44.696 42.059 0.041 0.000 1.310 193 L HN 0.171 nan 8.230 nan 0.000 0.416 194 L N 3.001 124.263 121.223 0.065 0.000 2.461 194 L HA 0.241 4.586 4.340 0.009 0.000 0.272 194 L C -0.030 176.886 176.870 0.077 0.000 1.197 194 L CA -0.267 54.622 54.840 0.082 0.000 0.836 194 L CB 0.399 42.490 42.059 0.052 0.000 1.105 194 L HN 0.389 nan 8.230 nan 0.000 0.477 195 L N 1.917 123.192 121.223 0.085 0.000 2.453 195 L HA 0.200 4.545 4.340 0.009 0.000 0.261 195 L C 1.529 178.436 176.870 0.062 0.000 1.179 195 L CA -0.219 54.659 54.840 0.063 0.000 0.813 195 L CB 0.620 42.712 42.059 0.054 0.000 1.110 195 L HN 0.821 nan 8.230 nan 0.000 0.466 196 A N 1.508 124.358 122.820 0.049 0.000 1.892 196 A HA -0.250 4.075 4.320 0.009 0.000 0.218 196 A C 1.919 179.533 177.584 0.050 0.000 1.188 196 A CA 2.038 54.103 52.037 0.047 0.000 0.631 196 A CB -0.730 18.291 19.000 0.035 0.000 0.822 196 A HN 0.998 nan 8.150 nan 0.000 0.447 197 D N -0.608 119.819 120.400 0.045 0.000 2.182 197 D HA -0.251 4.395 4.640 0.009 0.000 0.201 197 D C 1.791 178.122 176.300 0.052 0.000 0.986 197 D CA 1.721 55.746 54.000 0.042 0.000 0.847 197 D CB -0.544 40.276 40.800 0.034 0.000 0.942 197 D HN 0.689 nan 8.370 nan 0.000 0.467 198 Q N -0.327 119.515 119.800 0.069 0.000 2.062 198 Q HA -0.021 4.324 4.340 0.009 0.000 0.196 198 Q C 2.387 178.422 176.000 0.059 0.000 0.967 198 Q CA 0.462 56.314 55.803 0.083 0.000 0.832 198 Q CB -0.101 28.735 28.738 0.162 0.000 0.899 198 Q HN 0.174 nan 8.270 nan 0.000 0.442 199 L N 1.542 122.820 121.223 0.091 0.000 2.012 199 L HA -0.218 4.127 4.340 0.009 0.000 0.210 199 L C 1.835 178.801 176.870 0.161 0.000 1.073 199 L CA 1.917 56.859 54.840 0.170 0.000 0.748 199 L CB -0.299 41.846 42.059 0.143 0.000 0.891 199 L HN 0.027 nan 8.230 nan 0.000 0.431 200 K N -1.173 119.281 120.400 0.091 0.000 2.057 200 K HA -0.215 4.110 4.320 0.009 0.000 0.207 200 K C 2.133 178.759 176.600 0.044 0.000 1.049 200 K CA 1.902 58.227 56.287 0.062 0.000 0.931 200 K CB -0.302 32.223 32.500 0.042 0.000 0.714 200 K HN 0.425 nan 8.250 nan 0.000 0.440 201 M N 0.350 119.970 119.600 0.034 0.000 2.086 201 M HA -0.135 4.350 4.480 0.009 0.000 0.261 201 M C 2.049 178.327 176.300 -0.036 0.000 1.067 201 M CA 2.147 57.442 55.300 -0.008 0.000 1.116 201 M CB -0.384 32.214 32.600 -0.003 0.000 1.348 201 M HN 0.207 nan 8.290 nan 0.000 0.407 202 G N -0.265 108.551 108.800 0.026 0.000 2.404 202 G HA2 -0.263 3.702 3.960 0.009 0.000 0.215 202 G HA3 -0.263 3.702 3.960 0.009 0.000 0.215 202 G C 1.308 176.321 174.900 0.188 0.000 1.174 202 G CA 1.030 46.189 45.100 0.099 0.000 0.780 202 G HN 0.676 nan 8.290 nan 0.000 0.537 203 E N 0.482 120.798 120.200 0.194 0.000 2.110 203 E HA -0.026 4.329 4.350 0.009 0.000 0.193 203 E C 2.729 179.243 176.600 -0.143 0.000 0.988 203 E CA 0.979 57.368 56.400 -0.018 0.000 0.804 203 E CB -0.246 29.470 29.700 0.027 0.000 0.745 203 E HN 0.326 nan 8.360 nan 0.000 0.458 204 A N 1.230 124.000 122.820 -0.083 0.000 1.933 204 A HA -0.188 4.137 4.320 0.009 0.000 0.218 204 A C 2.142 179.620 177.584 -0.176 0.000 1.175 204 A CA 1.501 53.473 52.037 -0.109 0.000 0.628 204 A CB -0.443 18.523 19.000 -0.057 0.000 0.814 204 A HN 0.199 nan 8.150 nan 0.000 0.444 205 R N -0.595 119.762 120.500 -0.239 0.000 2.081 205 R HA -0.069 4.276 4.340 0.009 0.000 0.235 205 R C 1.883 178.015 176.300 -0.281 0.000 1.131 205 R CA 1.447 57.332 56.100 -0.358 0.000 0.960 205 R CB -0.386 29.462 30.300 -0.752 0.000 0.856 205 R HN 0.420 nan 8.270 nan 0.000 0.436 206 I N 0.808 121.195 120.570 -0.305 0.000 2.252 206 I HA -0.157 4.018 4.170 0.009 0.000 0.245 206 I C 2.500 178.286 176.117 -0.552 0.000 1.102 206 I CA 1.193 62.272 61.300 -0.368 0.000 1.385 206 I CB -1.426 36.333 38.000 -0.403 0.000 1.064 206 I HN 0.145 nan 8.210 nan 0.000 0.414 207 A N 0.973 123.357 122.820 -0.727 0.000 1.908 207 A HA -0.158 4.168 4.320 0.009 0.000 0.218 207 A C 2.561 180.008 177.584 -0.228 0.000 1.181 207 A CA 2.163 53.827 52.037 -0.622 0.000 0.627 207 A CB -0.790 18.012 19.000 -0.329 0.000 0.818 207 A HN 0.412 nan 8.150 nan 0.000 0.445 208 A N -0.672 122.050 122.820 -0.163 0.000 1.930 208 A HA -0.062 4.263 4.320 0.009 0.000 0.217 208 A C 2.255 179.812 177.584 -0.044 0.000 1.175 208 A CA 1.716 53.715 52.037 -0.064 0.000 0.627 208 A CB -0.516 18.468 19.000 -0.027 0.000 0.815 208 A HN 0.546 nan 8.150 nan 0.000 0.443 209 M N -1.353 118.208 119.600 -0.065 0.000 2.099 209 M HA -0.125 4.360 4.480 0.009 0.000 0.262 209 M C 2.329 178.601 176.300 -0.045 0.000 1.067 209 M CA 1.909 57.187 55.300 -0.037 0.000 1.124 209 M CB -0.312 32.272 32.600 -0.028 0.000 1.353 209 M HN 0.377 nan 8.290 nan 0.000 0.410 210 R N 1.073 121.530 120.500 -0.072 0.000 2.091 210 R HA -0.153 4.193 4.340 0.009 0.000 0.238 210 R C 1.977 178.280 176.300 0.005 0.000 1.136 210 R CA 1.704 57.793 56.100 -0.018 0.000 0.959 210 R CB -0.730 29.593 30.300 0.039 0.000 0.856 210 R HN 0.342 nan 8.270 nan 0.000 0.437 211 E N 0.105 120.306 120.200 0.003 0.000 2.051 211 E HA -0.156 4.199 4.350 0.009 0.000 0.192 211 E C 1.660 178.264 176.600 0.007 0.000 0.991 211 E CA 1.637 58.045 56.400 0.014 0.000 0.799 211 E CB -0.237 29.471 29.700 0.014 0.000 0.748 211 E HN 0.416 nan 8.360 nan 0.000 0.449 212 A N 0.391 123.212 122.820 0.002 0.000 1.969 212 A HA -0.103 4.222 4.320 0.009 0.000 0.218 212 A C 2.259 179.843 177.584 -0.001 0.000 1.169 212 A CA 1.531 53.571 52.037 0.004 0.000 0.635 212 A CB -0.371 18.634 19.000 0.008 0.000 0.810 212 A HN 0.283 nan 8.150 nan 0.000 0.445 213 M N -1.360 118.234 119.600 -0.009 0.000 2.435 213 M HA 0.241 4.726 4.480 0.009 0.000 0.265 213 M C 1.203 177.495 176.300 -0.013 0.000 1.104 213 M CA 0.811 56.101 55.300 -0.017 0.000 1.140 213 M CB -0.067 32.514 32.600 -0.031 0.000 1.372 213 M HN 0.578 nan 8.290 nan 0.000 0.456 214 G N 0.628 109.425 108.800 -0.005 0.000 2.760 214 G HA2 -0.219 3.746 3.960 0.009 0.000 0.246 214 G HA3 -0.219 3.746 3.960 0.009 0.000 0.246 214 G C -0.458 174.439 174.900 -0.005 0.000 1.359 214 G CA -0.251 44.847 45.100 -0.003 0.000 0.861 214 G HN 0.308 nan 8.290 nan 0.000 0.541 215 D N -0.206 120.191 120.400 -0.005 0.000 2.289 215 D HA 0.074 4.719 4.640 0.009 0.000 0.207 215 D C 1.847 178.138 176.300 -0.015 0.000 0.966 215 D CA 1.196 55.194 54.000 -0.004 0.000 0.868 215 D CB 0.040 40.838 40.800 -0.003 0.000 0.943 215 D HN 0.415 nan 8.370 nan 0.000 0.514 216 D N 0.749 121.135 120.400 -0.023 0.000 2.201 216 D HA 0.059 4.705 4.640 0.009 0.000 0.209 216 D C 1.015 177.277 176.300 -0.063 0.000 0.961 216 D CA 0.302 54.282 54.000 -0.034 0.000 0.861 216 D CB -0.145 40.639 40.800 -0.027 0.000 0.997 216 D HN 0.025 nan 8.370 nan 0.000 0.486 217 A N 1.350 124.131 122.820 -0.066 0.000 2.466 217 A HA 0.072 4.397 4.320 0.009 0.000 0.238 217 A C 0.180 177.685 177.584 -0.132 0.000 1.074 217 A CA 0.181 52.159 52.037 -0.100 0.000 0.774 217 A CB 0.282 19.235 19.000 -0.079 0.000 1.015 217 A HN -0.069 nan 8.150 nan 0.000 0.498 218 D N 0.364 120.636 120.400 -0.215 0.000 2.193 218 D HA 0.511 5.156 4.640 0.009 0.000 0.249 218 D C -0.554 175.634 176.300 -0.188 0.000 1.034 218 D CA 0.284 54.117 54.000 -0.278 0.000 0.902 218 D CB 1.447 41.834 40.800 -0.689 0.000 1.182 218 D HN 0.379 nan 8.370 nan 0.000 0.436 219 I N 2.702 123.215 120.570 -0.096 0.000 2.382 219 I HA 0.305 4.480 4.170 0.009 0.000 0.286 219 I C -0.056 176.055 176.117 -0.011 0.000 1.002 219 I CA -0.617 60.645 61.300 -0.063 0.000 1.135 219 I CB 1.415 39.394 38.000 -0.034 0.000 1.288 219 I HN 0.083 nan 8.210 nan 0.000 0.448 220 I N 6.717 127.242 120.570 -0.075 0.000 2.353 220 I HA 0.293 4.468 4.170 0.009 0.000 0.293 220 I C -0.272 175.827 176.117 -0.030 0.000 0.992 220 I CA -0.763 60.502 61.300 -0.058 0.000 1.268 220 I CB 1.688 39.544 38.000 -0.240 0.000 1.387 220 I HN 0.186 nan 8.210 nan 0.000 0.478 221 V N 5.502 125.450 119.914 0.056 0.000 2.347 221 V HA 0.215 4.340 4.120 0.009 0.000 0.280 221 V C 0.030 176.169 176.094 0.076 0.000 1.021 221 V CA -0.566 61.803 62.300 0.115 0.000 0.847 221 V CB 1.327 33.297 31.823 0.246 0.000 0.990 221 V HN 0.700 nan 8.190 nan 0.000 0.444 222 E N 4.968 125.155 120.200 -0.022 0.000 2.249 222 E HA 0.376 4.732 4.350 0.009 0.000 0.280 222 E C 0.080 176.576 176.600 -0.173 0.000 1.016 222 E CA -0.258 56.049 56.400 -0.155 0.000 0.830 222 E CB 1.130 30.691 29.700 -0.231 0.000 1.081 222 E HN 0.429 nan 8.360 nan 0.000 0.395 223 I N 2.968 123.391 120.570 -0.244 0.000 4.288 223 I HA 0.084 4.259 4.170 0.009 0.000 0.331 223 I C 0.069 176.142 176.117 -0.074 0.000 1.322 223 I CA 0.087 61.272 61.300 -0.191 0.000 1.149 223 I CB -1.319 36.498 38.000 -0.306 0.000 1.112 223 I HN 0.841 nan 8.210 nan 0.000 0.403 224 H N 1.058 120.089 119.070 -0.063 0.000 2.861 224 H HA -0.203 4.358 4.556 0.009 0.000 0.289 224 H C 0.927 176.235 175.328 -0.034 0.000 1.176 224 H CA 0.476 56.510 56.048 -0.024 0.000 1.146 224 H CB -1.417 28.335 29.762 -0.017 0.000 1.330 224 H HN 0.231 nan 8.280 nan 0.000 0.379 225 S N -1.872 113.840 115.700 0.019 0.000 3.445 225 S HA -0.272 4.203 4.470 0.009 0.000 0.319 225 S C 1.527 176.145 174.600 0.030 0.000 1.209 225 S CA 0.855 59.063 58.200 0.013 0.000 0.934 225 S CB -1.196 62.053 63.200 0.081 0.000 0.999 225 S HN 0.554 nan 8.310 nan 0.000 0.582 226 L N -0.505 120.726 121.223 0.013 0.000 2.217 226 L HA 0.098 4.443 4.340 0.009 0.000 0.211 226 L C 1.152 178.031 176.870 0.014 0.000 1.107 226 L CA 1.111 55.979 54.840 0.047 0.000 0.783 226 L CB -0.100 42.000 42.059 0.068 0.000 0.919 226 L HN 0.382 nan 8.230 nan 0.000 0.442 227 L N -1.160 120.009 121.223 -0.090 0.000 2.387 227 L HA 0.451 4.797 4.340 0.009 0.000 0.266 227 L C 0.653 177.488 176.870 -0.058 0.000 1.059 227 L CA -0.563 54.217 54.840 -0.100 0.000 0.801 227 L CB 1.054 43.018 42.059 -0.158 0.000 1.223 227 L HN -0.088 nan 8.230 nan 0.000 0.456 228 G N -0.596 108.184 108.800 -0.033 0.000 2.531 228 G HA2 0.317 4.282 3.960 0.009 0.000 0.313 228 G HA3 0.317 4.282 3.960 0.009 0.000 0.313 228 G C 0.658 175.528 174.900 -0.050 0.000 1.238 228 G CA -0.201 44.871 45.100 -0.047 0.000 0.994 228 G HN 0.625 nan 8.290 nan 0.000 0.493 229 T N 0.767 115.287 114.554 -0.057 0.000 2.699 229 T HA -0.180 4.175 4.350 0.009 0.000 0.268 229 T C 2.230 176.928 174.700 -0.003 0.000 1.036 229 T CA 1.713 63.789 62.100 -0.039 0.000 1.147 229 T CB -0.176 68.668 68.868 -0.041 0.000 0.862 229 T HN 0.458 nan 8.240 nan 0.000 0.446 230 N N 1.234 119.935 118.700 0.003 0.000 2.135 230 N HA -0.059 4.686 4.740 0.009 0.000 0.186 230 N C 2.359 177.888 175.510 0.032 0.000 1.027 230 N CA 1.610 54.670 53.050 0.016 0.000 0.849 230 N CB -0.493 38.004 38.487 0.015 0.000 1.002 230 N HN 0.533 nan 8.380 nan 0.000 0.425 231 S N 1.149 116.866 115.700 0.028 0.000 2.402 231 S HA 0.033 4.508 4.470 0.009 0.000 0.229 231 S C 2.197 176.843 174.600 0.076 0.000 1.021 231 S CA 0.905 59.127 58.200 0.036 0.000 0.974 231 S CB -0.346 62.853 63.200 -0.002 0.000 0.800 231 S HN 0.338 nan 8.310 nan 0.000 0.484 232 A N 2.082 124.942 122.820 0.068 0.000 1.908 232 A HA 0.052 4.377 4.320 0.009 0.000 0.218 232 A C 2.206 179.944 177.584 0.257 0.000 1.181 232 A CA 1.532 53.669 52.037 0.166 0.000 0.627 232 A CB -0.795 18.245 19.000 0.066 0.000 0.818 232 A HN 0.586 nan 8.150 nan 0.000 0.445 233 I N -0.891 119.760 120.570 0.134 0.000 2.286 233 I HA -0.263 3.913 4.170 0.009 0.000 0.245 233 I C 2.769 178.917 176.117 0.052 0.000 1.104 233 I CA 1.558 62.907 61.300 0.080 0.000 1.397 233 I CB -0.403 37.620 38.000 0.038 0.000 1.072 233 I HN 0.524 nan 8.210 nan 0.000 0.417 234 Q N 0.846 120.689 119.800 0.070 0.000 2.077 234 Q HA -0.291 4.054 4.340 0.009 0.000 0.206 234 Q C 2.305 178.363 176.000 0.096 0.000 0.989 234 Q CA 2.254 58.097 55.803 0.067 0.000 0.853 234 Q CB -0.231 28.554 28.738 0.078 0.000 0.907 234 Q HN 0.440 nan 8.270 nan 0.000 0.418 235 F N 0.486 120.432 119.950 -0.006 0.000 2.146 235 F HA -0.018 4.514 4.527 0.008 0.000 0.298 235 F C 2.103 177.861 175.800 -0.069 0.000 1.096 235 F CA 1.195 59.187 58.000 -0.014 0.000 1.275 235 F CB -0.642 38.368 39.000 0.018 0.000 1.008 235 F HN 0.178 nan 8.300 nan 0.000 0.480 236 A N 0.339 123.084 122.820 -0.125 0.000 1.908 236 A HA -0.250 4.076 4.320 0.009 0.000 0.218 236 A C 2.270 179.641 177.584 -0.355 0.000 1.181 236 A CA 2.026 53.785 52.037 -0.464 0.000 0.627 236 A CB -0.732 18.001 19.000 -0.446 0.000 0.818 236 A HN 0.446 nan 8.150 nan 0.000 0.445 237 K N -0.520 119.755 120.400 -0.210 0.000 2.211 237 K HA 0.017 4.343 4.320 0.009 0.000 0.203 237 K C 2.118 178.606 176.600 -0.188 0.000 1.050 237 K CA 0.878 57.063 56.287 -0.169 0.000 0.945 237 K CB -0.235 32.205 32.500 -0.100 0.000 0.732 237 K HN 0.465 nan 8.250 nan 0.000 0.451 238 A N 1.493 124.180 122.820 -0.222 0.000 2.014 238 A HA -0.056 4.269 4.320 0.009 0.000 0.218 238 A C 1.952 179.408 177.584 -0.212 0.000 1.163 238 A CA 0.943 52.859 52.037 -0.202 0.000 0.652 238 A CB -0.446 18.441 19.000 -0.189 0.000 0.808 238 A HN 0.444 nan 8.150 nan 0.000 0.449 239 I N -4.765 115.607 120.570 -0.330 0.000 4.018 239 I HA 0.255 4.431 4.170 0.009 0.000 0.337 239 I C 1.288 177.327 176.117 -0.129 0.000 1.327 239 I CA 0.291 61.502 61.300 -0.147 0.000 1.100 239 I CB 0.010 37.787 38.000 -0.372 0.000 1.025 239 I HN 0.078 nan 8.210 nan 0.000 0.396 240 E N 3.082 123.143 120.200 -0.231 0.000 2.171 240 E HA -0.242 4.114 4.350 0.009 0.000 0.197 240 E C 1.871 178.339 176.600 -0.220 0.000 0.997 240 E CA 1.897 58.172 56.400 -0.208 0.000 0.810 240 E CB -0.104 29.479 29.700 -0.196 0.000 0.738 240 E HN 0.682 nan 8.360 nan 0.000 0.467 241 K N 0.121 120.312 120.400 -0.348 0.000 2.360 241 K HA -0.167 4.158 4.320 0.009 0.000 0.201 241 K C 0.841 177.122 176.600 -0.531 0.000 1.046 241 K CA 1.273 57.275 56.287 -0.475 0.000 0.945 241 K CB -0.178 31.956 32.500 -0.611 0.000 0.750 241 K HN 0.203 nan 8.250 nan 0.000 0.464 242 Y N 1.209 121.442 120.300 -0.112 0.000 2.461 242 Y HA 0.237 4.792 4.550 0.008 0.000 0.277 242 Y C -0.117 175.738 175.900 -0.074 0.000 1.182 242 Y CA -0.422 57.624 58.100 -0.090 0.000 1.276 242 Y CB 0.054 38.454 38.460 -0.101 0.000 1.087 242 Y HN 0.055 nan 8.280 nan 0.000 0.519 243 R N 1.435 121.935 120.500 0.000 0.000 2.994 243 R HA -0.153 4.193 4.340 0.009 0.000 0.267 243 R C -1.370 174.952 176.300 0.037 0.000 0.914 243 R CA -0.188 55.914 56.100 0.004 0.000 0.668 243 R CB -1.416 28.888 30.300 0.006 0.000 1.524 243 R HN 0.114 nan 8.270 nan 0.000 0.478 244 I N 4.055 124.633 120.570 0.013 0.000 2.395 244 I HA -0.008 4.167 4.170 0.009 0.000 0.289 244 I C 1.603 177.769 176.117 0.082 0.000 1.023 244 I CA -0.165 61.153 61.300 0.030 0.000 1.350 244 I CB 0.473 38.449 38.000 -0.039 0.000 1.409 244 I HN 0.314 nan 8.210 nan 0.000 0.507 245 F N 6.965 126.876 119.950 -0.066 0.000 2.098 245 F HA 0.142 4.676 4.527 0.012 0.000 0.294 245 F C 0.589 176.354 175.800 -0.058 0.000 1.107 245 F CA 1.259 59.219 58.000 -0.067 0.000 1.234 245 F CB 0.343 39.290 39.000 -0.088 0.000 1.002 245 F HN 0.251 nan 8.300 nan 0.000 0.472 246 L N -1.141 120.081 121.223 -0.003 0.000 2.465 246 L HA 0.239 4.584 4.340 0.009 0.000 0.257 246 L C -1.872 175.047 176.870 0.080 0.000 0.988 246 L CA -1.088 53.712 54.840 -0.066 0.000 0.827 246 L CB 2.387 44.385 42.059 -0.102 0.000 1.397 246 L HN -0.224 nan 8.230 nan 0.000 0.410 247 Y N 2.348 122.600 120.300 -0.080 0.000 2.447 247 Y HA 0.329 4.883 4.550 0.007 0.000 0.325 247 Y C -0.337 175.531 175.900 -0.053 0.000 0.976 247 Y CA -1.006 57.063 58.100 -0.051 0.000 1.280 247 Y CB 1.306 39.740 38.460 -0.045 0.000 1.104 247 Y HN 0.510 nan 8.280 nan 0.000 0.486 248 E N 4.526 124.673 120.200 -0.089 0.000 2.197 248 E HA 0.210 4.566 4.350 0.009 0.000 0.281 248 E C -0.461 176.003 176.600 -0.226 0.000 0.995 248 E CA -0.238 56.085 56.400 -0.128 0.000 0.808 248 E CB 0.576 30.231 29.700 -0.074 0.000 1.093 248 E HN 0.723 nan 8.360 nan 0.000 0.394 249 E N 3.146 123.239 120.200 -0.177 0.000 2.183 249 E HA -0.175 4.180 4.350 0.009 0.000 0.196 249 E C -1.827 174.610 176.600 -0.271 0.000 1.364 249 E CA 0.123 56.419 56.400 -0.172 0.000 0.700 249 E CB -0.489 29.152 29.700 -0.097 0.000 1.106 249 E HN 0.576 nan 8.360 nan 0.000 0.347 250 P HA -0.110 nan 4.420 nan 0.000 0.218 250 P C 1.010 178.148 177.300 -0.269 0.000 1.149 250 P CA 1.515 64.307 63.100 -0.514 0.000 0.817 250 P CB -0.085 31.279 31.700 -0.560 0.000 0.785 251 I N -4.828 115.615 120.570 -0.213 0.000 3.264 251 I HA 0.520 4.695 4.170 0.009 0.000 0.315 251 I C -0.099 175.913 176.117 -0.174 0.000 1.154 251 I CA -1.748 59.426 61.300 -0.210 0.000 0.962 251 I CB 1.461 39.294 38.000 -0.277 0.000 1.265 251 I HN -0.199 nan 8.210 nan 0.000 0.463 252 H N 0.612 119.650 119.070 -0.053 0.000 2.671 252 H HA 0.412 4.973 4.556 0.009 0.000 0.372 252 H C -2.306 172.983 175.328 -0.064 0.000 1.227 252 H CA -1.963 54.056 56.048 -0.049 0.000 1.426 252 H CB -0.355 29.392 29.762 -0.024 0.000 1.480 252 H HN 0.390 nan 8.280 nan 0.000 0.611 253 P HA 0.046 nan 4.420 nan 0.000 0.257 253 P C 0.684 178.039 177.300 0.092 0.000 1.281 253 P CA 0.294 63.407 63.100 0.022 0.000 0.826 253 P CB 0.240 31.885 31.700 -0.093 0.000 1.237 254 L N -1.108 120.307 121.223 0.320 0.000 2.313 254 L HA 0.078 4.423 4.340 0.009 0.000 0.214 254 L C 1.157 178.110 176.870 0.138 0.000 1.119 254 L CA 0.643 55.588 54.840 0.174 0.000 0.809 254 L CB -0.491 41.598 42.059 0.049 0.000 0.933 254 L HN 0.014 nan 8.230 nan 0.000 0.449 255 N N -0.118 118.664 118.700 0.137 0.000 2.626 255 N HA 0.049 4.794 4.740 0.009 0.000 0.242 255 N C 0.902 176.408 175.510 -0.008 0.000 1.005 255 N CA 0.097 53.178 53.050 0.051 0.000 0.905 255 N CB 1.273 39.788 38.487 0.047 0.000 1.128 255 N HN 0.015 nan 8.380 nan 0.000 0.512 256 S N 1.789 117.484 115.700 -0.009 0.000 2.423 256 S HA -0.094 4.381 4.470 0.009 0.000 0.231 256 S C 0.987 175.563 174.600 -0.040 0.000 1.014 256 S CA 0.803 58.981 58.200 -0.036 0.000 0.965 256 S CB 0.097 63.276 63.200 -0.034 0.000 0.785 256 S HN 0.463 nan 8.310 nan 0.000 0.495 257 D N 2.047 122.432 120.400 -0.025 0.000 2.144 257 D HA -0.048 4.597 4.640 0.009 0.000 0.200 257 D C 1.624 177.904 176.300 -0.033 0.000 0.978 257 D CA 0.849 54.834 54.000 -0.025 0.000 0.833 257 D CB -0.446 40.347 40.800 -0.012 0.000 0.961 257 D HN 0.344 nan 8.370 nan 0.000 0.470 258 N N 0.582 119.258 118.700 -0.040 0.000 2.166 258 N HA -0.120 4.625 4.740 0.009 0.000 0.186 258 N C 1.759 177.229 175.510 -0.067 0.000 1.019 258 N CA 0.511 53.527 53.050 -0.055 0.000 0.856 258 N CB -0.311 38.130 38.487 -0.078 0.000 0.993 258 N HN 0.115 nan 8.380 nan 0.000 0.426 259 M N 1.207 120.760 119.600 -0.078 0.000 2.108 259 M HA -0.153 4.332 4.480 0.009 0.000 0.261 259 M C 2.027 178.293 176.300 -0.057 0.000 1.066 259 M CA 1.505 56.759 55.300 -0.077 0.000 1.107 259 M CB -0.345 32.203 32.600 -0.088 0.000 1.356 259 M HN 0.160 nan 8.290 nan 0.000 0.406 260 Q N -0.272 119.496 119.800 -0.053 0.000 2.084 260 Q HA -0.274 4.071 4.340 0.009 0.000 0.202 260 Q C 2.121 178.101 176.000 -0.033 0.000 0.978 260 Q CA 2.076 57.852 55.803 -0.045 0.000 0.844 260 Q CB -0.203 28.508 28.738 -0.044 0.000 0.898 260 Q HN 0.624 nan 8.270 nan 0.000 0.426 261 K N -0.374 120.009 120.400 -0.029 0.000 2.057 261 K HA -0.121 4.204 4.320 0.009 0.000 0.206 261 K C 1.927 178.519 176.600 -0.013 0.000 1.050 261 K CA 1.296 57.571 56.287 -0.020 0.000 0.935 261 K CB 0.027 32.516 32.500 -0.019 0.000 0.715 261 K HN 0.092 nan 8.250 nan 0.000 0.439 262 V N 1.637 121.543 119.914 -0.013 0.000 2.287 262 V HA -0.296 3.829 4.120 0.009 0.000 0.248 262 V C 2.513 178.619 176.094 0.019 0.000 1.053 262 V CA 2.231 64.538 62.300 0.013 0.000 1.027 262 V CB -0.756 31.076 31.823 0.016 0.000 0.646 262 V HN 0.619 nan 8.190 nan 0.000 0.447 263 S N 0.634 116.334 115.700 0.001 0.000 2.400 263 S HA -0.243 4.232 4.470 0.009 0.000 0.232 263 S C 1.999 176.590 174.600 -0.015 0.000 1.025 263 S CA 1.523 59.720 58.200 -0.005 0.000 0.993 263 S CB -0.538 62.648 63.200 -0.023 0.000 0.808 263 S HN 0.615 nan 8.310 nan 0.000 0.478 264 R N 0.619 121.109 120.500 -0.017 0.000 2.276 264 R HA 0.250 4.596 4.340 0.009 0.000 0.203 264 R C 1.254 177.541 176.300 -0.021 0.000 1.017 264 R CA 0.909 56.997 56.100 -0.019 0.000 1.010 264 R CB -0.075 30.214 30.300 -0.018 0.000 0.900 264 R HN 0.400 nan 8.270 nan 0.000 0.469 265 S N -0.821 114.869 115.700 -0.017 0.000 2.559 265 S HA 0.070 4.545 4.470 0.009 0.000 0.226 265 S C 0.164 174.744 174.600 -0.034 0.000 1.000 265 S CA -0.141 58.046 58.200 -0.020 0.000 0.948 265 S CB 1.204 64.398 63.200 -0.010 0.000 0.870 265 S HN 0.172 nan 8.310 nan 0.000 0.497 266 T N 0.861 115.390 114.554 -0.041 0.000 2.903 266 T HA 0.347 4.702 4.350 0.009 0.000 0.299 266 T C 0.981 175.634 174.700 -0.078 0.000 1.093 266 T CA -0.159 61.895 62.100 -0.078 0.000 1.002 266 T CB 1.658 70.457 68.868 -0.115 0.000 1.127 266 T HN 0.074 nan 8.240 nan 0.000 0.488 267 T N 1.261 115.755 114.554 -0.099 0.000 3.113 267 T HA 0.291 4.646 4.350 0.009 0.000 0.256 267 T C 0.955 175.596 174.700 -0.099 0.000 1.131 267 T CA 0.177 62.224 62.100 -0.089 0.000 1.074 267 T CB -0.585 68.230 68.868 -0.089 0.000 0.944 267 T HN 0.563 nan 8.240 nan 0.000 0.516 268 I N 3.016 123.508 120.570 -0.130 0.000 2.471 268 I HA 0.277 4.452 4.170 0.009 0.000 0.286 268 I C -2.339 173.733 176.117 -0.075 0.000 1.079 268 I CA -2.604 58.619 61.300 -0.128 0.000 1.398 268 I CB 0.545 38.411 38.000 -0.222 0.000 1.403 268 I HN -0.055 nan 8.210 nan 0.000 0.530 269 P HA 0.093 nan 4.420 nan 0.000 0.268 269 P C -0.612 176.667 177.300 -0.035 0.000 1.205 269 P CA -0.029 63.019 63.100 -0.086 0.000 0.771 269 P CB 0.394 31.993 31.700 -0.168 0.000 0.858 270 I N 2.072 122.632 120.570 -0.017 0.000 2.385 270 I HA 0.470 4.645 4.170 0.009 0.000 0.294 270 I C 0.612 176.711 176.117 -0.031 0.000 0.988 270 I CA -0.965 60.340 61.300 0.010 0.000 1.265 270 I CB 0.581 38.583 38.000 0.002 0.000 1.388 270 I HN 0.317 nan 8.210 nan 0.000 0.480 271 A N 4.602 127.405 122.820 -0.029 0.000 2.350 271 A HA 0.828 5.153 4.320 0.009 0.000 0.324 271 A C -0.135 177.433 177.584 -0.027 0.000 1.118 271 A CA -0.429 51.593 52.037 -0.025 0.000 0.783 271 A CB 1.737 20.727 19.000 -0.016 0.000 1.236 271 A HN 0.724 nan 8.150 nan 0.000 0.457 272 T N -0.483 114.069 114.554 -0.003 0.000 2.769 272 T HA 0.651 5.006 4.350 0.009 0.000 0.306 272 T C 0.370 175.098 174.700 0.048 0.000 1.400 272 T CA 0.655 62.747 62.100 -0.013 0.000 1.007 272 T CB 1.377 70.202 68.868 -0.072 0.000 1.392 272 T HN 2.106 nan 8.240 nan 0.000 0.500 273 G N 0.997 109.808 108.800 0.018 0.000 3.509 273 G HA2 -0.078 3.887 3.960 0.009 0.000 0.220 273 G HA3 -0.078 3.887 3.960 0.009 0.000 0.220 273 G C 0.753 175.691 174.900 0.063 0.000 0.951 273 G CA 0.855 46.008 45.100 0.087 0.000 0.844 273 G HN 0.834 nan 8.290 nan 0.000 0.568 274 E N 0.616 120.826 120.200 0.016 0.000 2.204 274 E HA -0.001 4.355 4.350 0.009 0.000 0.194 274 E C 1.800 178.398 176.600 -0.003 0.000 0.989 274 E CA 0.488 56.863 56.400 -0.041 0.000 0.824 274 E CB -0.081 29.386 29.700 -0.389 0.000 0.756 274 E HN 0.394 nan 8.360 nan 0.000 0.477 275 R N 0.673 121.107 120.500 -0.110 0.000 2.552 275 R HA 0.264 4.609 4.340 0.009 0.000 0.314 275 R C -0.579 175.266 176.300 -0.759 0.000 1.041 275 R CA -0.137 55.833 56.100 -0.216 0.000 1.076 275 R CB 0.917 31.189 30.300 -0.047 0.000 1.290 275 R HN -0.045 nan 8.270 nan 0.000 0.563 276 S N 0.397 115.630 115.700 -0.779 0.000 2.519 276 S HA 0.469 4.944 4.470 0.009 0.000 0.309 276 S C -1.326 172.924 174.600 -0.584 0.000 1.100 276 S CA -0.574 57.121 58.200 -0.842 0.000 1.059 276 S CB 1.014 63.684 63.200 -0.883 0.000 1.008 276 S HN 0.095 nan 8.310 nan 0.000 0.478 277 Y N 1.121 121.525 120.300 0.173 0.000 2.409 277 Y HA 0.654 5.210 4.550 0.011 0.000 0.343 277 Y C 0.756 176.812 175.900 0.261 0.000 0.973 277 Y CA -0.820 57.443 58.100 0.272 0.000 1.064 277 Y CB 0.983 39.638 38.460 0.326 0.000 1.207 277 Y HN 0.951 nan 8.280 nan 0.000 0.452 278 T N -0.936 113.873 114.554 0.425 0.000 0.541 278 T HA -0.237 4.118 4.350 0.009 0.000 0.774 278 T C 0.804 175.764 174.700 0.435 0.000 0.992 278 T CA 0.437 62.782 62.100 0.409 0.000 4.077 278 T CB -0.283 68.866 68.868 0.469 0.000 2.303 278 T HN 0.902 nan 8.240 nan 0.000 0.398 279 R N 0.150 120.788 120.500 0.231 0.000 2.119 279 R HA -0.093 4.252 4.340 0.009 0.000 0.246 279 R C 2.375 178.771 176.300 0.159 0.000 1.146 279 R CA 2.687 58.812 56.100 0.042 0.000 0.962 279 R CB -0.360 29.645 30.300 -0.491 0.000 0.863 279 R HN 0.750 nan 8.270 nan 0.000 0.442 280 W N -0.488 120.928 121.300 0.193 0.000 2.392 280 W HA -0.018 4.646 4.660 0.007 0.000 0.279 280 W C 1.980 178.597 176.519 0.164 0.000 1.225 280 W CA 1.042 58.495 57.345 0.181 0.000 1.233 280 W CB -0.405 29.165 29.460 0.184 0.000 1.122 280 W HN 0.295 nan 8.180 nan 0.000 0.561 281 G N -1.777 107.250 108.800 0.377 0.000 2.650 281 G HA2 -0.187 3.778 3.960 0.009 0.000 0.214 281 G HA3 -0.187 3.778 3.960 0.009 0.000 0.214 281 G C 0.883 175.690 174.900 -0.154 0.000 1.136 281 G CA 0.319 45.480 45.100 0.102 0.000 0.789 281 G HN 0.274 nan 8.290 nan 0.000 0.536 282 Y N -0.885 119.461 120.300 0.077 0.000 2.481 282 Y HA 0.282 4.837 4.550 0.008 0.000 0.258 282 Y C 2.589 178.455 175.900 -0.056 0.000 1.103 282 Y CA -0.261 57.828 58.100 -0.019 0.000 1.287 282 Y CB 0.212 38.639 38.460 -0.056 0.000 1.108 282 Y HN 0.033 nan 8.280 nan 0.000 0.529 283 R N 1.296 121.924 120.500 0.214 0.000 2.094 283 R HA -0.216 4.129 4.340 0.009 0.000 0.239 283 R C 1.573 177.894 176.300 0.036 0.000 1.137 283 R CA 2.357 58.581 56.100 0.206 0.000 0.943 283 R CB -0.104 30.325 30.300 0.215 0.000 0.850 283 R HN 0.394 nan 8.270 nan 0.000 0.433 284 E N 0.265 120.476 120.200 0.018 0.000 2.152 284 E HA -0.150 4.206 4.350 0.009 0.000 0.192 284 E C 2.201 178.741 176.600 -0.101 0.000 0.983 284 E CA 0.882 57.263 56.400 -0.032 0.000 0.818 284 E CB -0.044 29.653 29.700 -0.006 0.000 0.758 284 E HN 0.400 nan 8.360 nan 0.000 0.467 285 L N 0.659 121.812 121.223 -0.117 0.000 2.046 285 L HA -0.202 4.143 4.340 0.009 0.000 0.208 285 L C 2.432 179.172 176.870 -0.217 0.000 1.077 285 L CA 1.027 55.778 54.840 -0.147 0.000 0.747 285 L CB -0.272 41.699 42.059 -0.146 0.000 0.896 285 L HN 0.140 nan 8.230 nan 0.000 0.432 286 L N -1.093 119.948 121.223 -0.303 0.000 2.102 286 L HA -0.115 4.231 4.340 0.009 0.000 0.202 286 L C 2.474 178.789 176.870 -0.926 0.000 1.076 286 L CA 0.942 55.442 54.840 -0.567 0.000 0.761 286 L CB -0.419 41.248 42.059 -0.655 0.000 0.921 286 L HN 0.195 nan 8.230 nan 0.000 0.444 287 E N 0.506 120.344 120.200 -0.604 0.000 2.160 287 E HA -0.223 4.132 4.350 0.009 0.000 0.195 287 E C 1.711 178.121 176.600 -0.315 0.000 0.991 287 E CA 1.083 57.206 56.400 -0.462 0.000 0.810 287 E CB 0.053 29.683 29.700 -0.117 0.000 0.742 287 E HN 0.394 nan 8.360 nan 0.000 0.466 288 K N 0.260 120.513 120.400 -0.245 0.000 2.444 288 K HA 0.026 4.351 4.320 0.009 0.000 0.193 288 K C -0.151 176.361 176.600 -0.146 0.000 1.024 288 K CA 0.083 56.284 56.287 -0.143 0.000 1.077 288 K CB 0.337 32.779 32.500 -0.098 0.000 0.833 288 K HN 0.063 nan 8.250 nan 0.000 0.517 289 Q N -0.158 119.499 119.800 -0.239 0.000 2.478 289 Q HA -0.175 4.171 4.340 0.009 0.000 0.286 289 Q C 0.608 176.547 176.000 -0.103 0.000 1.299 289 Q CA 0.619 56.328 55.803 -0.157 0.000 0.826 289 Q CB -2.071 26.639 28.738 -0.047 0.000 1.199 289 Q HN 0.437 nan 8.270 nan 0.000 0.451 290 S N -1.115 114.512 115.700 -0.121 0.000 2.503 290 S HA 0.271 4.746 4.470 0.009 0.000 0.215 290 S C 0.808 175.365 174.600 -0.071 0.000 1.003 290 S CA 0.202 58.351 58.200 -0.084 0.000 0.910 290 S CB 0.102 63.250 63.200 -0.087 0.000 0.790 290 S HN 0.535 nan 8.310 nan 0.000 0.514 291 I N -2.292 118.231 120.570 -0.079 0.000 2.608 291 I HA 0.879 5.055 4.170 0.009 0.000 0.295 291 I C 0.623 176.709 176.117 -0.052 0.000 1.049 291 I CA -1.191 60.074 61.300 -0.058 0.000 1.063 291 I CB 1.897 39.871 38.000 -0.043 0.000 1.248 291 I HN -0.060 nan 8.210 nan 0.000 0.424 292 A N 4.630 127.416 122.820 -0.057 0.000 1.997 292 A HA 0.475 4.800 4.320 0.009 0.000 0.212 292 A C 0.718 178.259 177.584 -0.070 0.000 1.178 292 A CA 0.560 52.553 52.037 -0.072 0.000 0.698 292 A CB 0.177 19.110 19.000 -0.112 0.000 0.842 292 A HN 0.523 nan 8.150 nan 0.000 0.458 293 V N -0.101 119.779 119.914 -0.056 0.000 2.623 293 V HA 0.624 4.749 4.120 0.009 0.000 0.304 293 V C -0.301 175.801 176.094 0.014 0.000 1.054 293 V CA -0.628 61.650 62.300 -0.038 0.000 0.882 293 V CB 1.355 33.141 31.823 -0.062 0.000 1.002 293 V HN 0.469 nan 8.190 nan 0.000 0.424 294 A N 3.871 126.711 122.820 0.034 0.000 2.301 294 A HA 0.759 5.084 4.320 0.009 0.000 0.312 294 A C -0.070 177.580 177.584 0.111 0.000 1.182 294 A CA -0.406 51.695 52.037 0.106 0.000 0.826 294 A CB 0.762 19.779 19.000 0.027 0.000 1.134 294 A HN 0.865 nan 8.150 nan 0.000 0.501 295 Q N 2.233 122.145 119.800 0.186 0.000 2.656 295 Q HA 0.210 4.556 4.340 0.009 0.000 0.389 295 Q C -2.582 173.564 176.000 0.244 0.000 0.883 295 Q CA -1.745 54.175 55.803 0.194 0.000 1.056 295 Q CB 1.251 30.106 28.738 0.194 0.000 1.391 295 Q HN 0.594 nan 8.270 nan 0.000 0.399 296 P HA -0.076 nan 4.420 nan 0.000 0.269 296 P C -0.552 176.909 177.300 0.268 0.000 1.209 296 P CA 0.140 63.401 63.100 0.268 0.000 0.776 296 P CB 1.038 32.820 31.700 0.136 0.000 0.876 297 D N 2.592 123.181 120.400 0.315 0.000 2.280 297 D HA 0.107 4.753 4.640 0.009 0.000 0.243 297 D C 1.327 177.789 176.300 0.270 0.000 1.129 297 D CA -0.371 53.835 54.000 0.343 0.000 0.848 297 D CB 0.799 41.852 40.800 0.420 0.000 1.107 297 D HN 0.242 nan 8.370 nan 0.000 0.471 298 L N 2.682 124.028 121.223 0.206 0.000 2.362 298 L HA -0.106 4.239 4.340 0.009 0.000 0.219 298 L C 1.963 178.943 176.870 0.184 0.000 1.134 298 L CA 0.483 55.423 54.840 0.167 0.000 0.807 298 L CB -0.095 42.026 42.059 0.104 0.000 0.927 298 L HN 0.490 nan 8.230 nan 0.000 0.447 299 C N -0.578 118.836 119.300 0.190 0.000 2.673 299 C HA 0.200 4.665 4.460 0.009 0.000 0.274 299 C C 2.059 177.144 174.990 0.158 0.000 1.276 299 C CA -0.070 59.046 59.018 0.164 0.000 1.701 299 C CB -0.819 27.008 27.740 0.144 0.000 1.836 299 C HN 0.478 nan 8.230 nan 0.000 0.596 300 L N -0.597 120.755 121.223 0.215 0.000 2.815 300 L HA 0.084 4.429 4.340 0.009 0.000 0.241 300 L C 2.232 179.298 176.870 0.327 0.000 1.047 300 L CA 0.448 55.410 54.840 0.203 0.000 0.939 300 L CB -0.479 41.740 42.059 0.267 0.000 1.490 300 L HN 0.408 nan 8.230 nan 0.000 0.510 301 C N -0.374 119.171 119.300 0.408 0.000 2.522 301 C HA 0.479 4.944 4.460 0.009 0.000 0.271 301 C C 1.560 176.806 174.990 0.428 0.000 1.425 301 C CA 0.259 59.565 59.018 0.479 0.000 1.751 301 C CB -0.946 27.031 27.740 0.395 0.000 1.775 301 C HN 0.752 nan 8.230 nan 0.000 0.557 302 G N -0.871 108.188 108.800 0.433 0.000 2.198 302 G HA2 0.433 4.398 3.960 0.009 0.000 0.156 302 G HA3 0.433 4.398 3.960 0.009 0.000 0.156 302 G C 0.760 176.019 174.900 0.597 0.000 1.012 302 G CA 0.287 45.760 45.100 0.621 0.000 0.692 302 G HN 2.307 nan 8.290 nan 0.000 0.492 303 G N -0.639 108.376 108.800 0.358 0.000 2.587 303 G HA2 -0.052 3.913 3.960 0.009 0.000 0.212 303 G HA3 -0.052 3.913 3.960 0.009 0.000 0.212 303 G C 0.889 175.858 174.900 0.115 0.000 1.327 303 G CA 0.054 45.313 45.100 0.265 0.000 0.898 303 G HN 0.935 nan 8.290 nan 0.000 0.551 304 I N 0.678 121.230 120.570 -0.030 0.000 2.286 304 I HA -0.105 4.070 4.170 0.009 0.000 0.245 304 I C 3.073 178.994 176.117 -0.326 0.000 1.104 304 I CA 2.153 63.229 61.300 -0.373 0.000 1.397 304 I CB -0.535 36.895 38.000 -0.951 0.000 1.072 304 I HN 0.664 nan 8.210 nan 0.000 0.417 305 T N -0.189 114.358 114.554 -0.010 0.000 2.684 305 T HA -0.240 4.115 4.350 0.009 0.000 0.267 305 T C 1.812 176.423 174.700 -0.148 0.000 1.036 305 T CA 1.756 63.916 62.100 0.101 0.000 1.148 305 T CB -0.176 68.820 68.868 0.215 0.000 0.863 305 T HN 0.269 nan 8.240 nan 0.000 0.436 306 E N 0.583 120.685 120.200 -0.162 0.000 2.122 306 E HA 0.089 4.444 4.350 0.009 0.000 0.190 306 E C 2.351 178.902 176.600 -0.083 0.000 0.977 306 E CA 1.040 57.322 56.400 -0.198 0.000 0.820 306 E CB -0.806 28.898 29.700 0.006 0.000 0.770 306 E HN 0.402 nan 8.360 nan 0.000 0.462 307 G N 1.016 109.798 108.800 -0.029 0.000 2.476 307 G HA2 -0.363 3.602 3.960 0.009 0.000 0.218 307 G HA3 -0.363 3.602 3.960 0.009 0.000 0.218 307 G C 1.677 176.521 174.900 -0.093 0.000 1.164 307 G CA 1.336 46.410 45.100 -0.043 0.000 0.768 307 G HN 0.233 nan 8.290 nan 0.000 0.560 308 K N 0.982 121.308 120.400 -0.124 0.000 2.032 308 K HA -0.047 4.278 4.320 0.009 0.000 0.209 308 K C 2.415 178.960 176.600 -0.092 0.000 1.048 308 K CA 1.561 57.782 56.287 -0.110 0.000 0.927 308 K CB -0.364 32.059 32.500 -0.129 0.000 0.712 308 K HN 0.325 nan 8.250 nan 0.000 0.441 309 K N -0.085 120.244 120.400 -0.119 0.000 2.097 309 K HA -0.078 4.247 4.320 0.009 0.000 0.206 309 K C 2.155 178.700 176.600 -0.092 0.000 1.049 309 K CA 1.695 57.904 56.287 -0.129 0.000 0.933 309 K CB -0.246 32.128 32.500 -0.210 0.000 0.717 309 K HN 0.161 nan 8.250 nan 0.000 0.442 310 I N 0.771 121.270 120.570 -0.118 0.000 2.226 310 I HA -0.347 3.829 4.170 0.009 0.000 0.245 310 I C 2.380 178.404 176.117 -0.155 0.000 1.100 310 I CA 0.941 62.132 61.300 -0.182 0.000 1.374 310 I CB -0.381 37.387 38.000 -0.387 0.000 1.057 310 I HN 0.246 nan 8.210 nan 0.000 0.413 311 C N 0.676 119.909 119.300 -0.113 0.000 2.413 311 C HA -0.175 4.290 4.460 0.009 0.000 0.276 311 C C 2.457 177.437 174.990 -0.017 0.000 1.236 311 C CA 0.788 59.770 59.018 -0.061 0.000 1.735 311 C CB -1.044 26.678 27.740 -0.031 0.000 2.031 311 C HN 0.526 nan 8.230 nan 0.000 0.474 312 D N -0.526 119.871 120.400 -0.006 0.000 2.117 312 D HA -0.121 4.524 4.640 0.009 0.000 0.197 312 D C 1.824 178.173 176.300 0.082 0.000 0.987 312 D CA 1.211 55.222 54.000 0.019 0.000 0.829 312 D CB -0.552 40.243 40.800 -0.008 0.000 0.961 312 D HN 0.539 nan 8.370 nan 0.000 0.460 313 Y N 1.847 122.099 120.300 -0.079 0.000 2.163 313 Y HA -0.065 4.488 4.550 0.006 0.000 0.288 313 Y C 2.286 178.189 175.900 0.005 0.000 1.136 313 Y CA 1.012 59.082 58.100 -0.050 0.000 1.147 313 Y CB -0.876 37.531 38.460 -0.088 0.000 0.987 313 Y HN -0.062 nan 8.280 nan 0.000 0.509 314 A N 0.508 123.307 122.820 -0.035 0.000 1.917 314 A HA -0.326 3.999 4.320 0.009 0.000 0.219 314 A C 2.185 179.769 177.584 0.001 0.000 1.182 314 A CA 2.105 54.087 52.037 -0.092 0.000 0.633 314 A CB -1.225 17.711 19.000 -0.106 0.000 0.819 314 A HN 0.612 nan 8.150 nan 0.000 0.448 315 N N 0.507 119.219 118.700 0.019 0.000 2.192 315 N HA -0.168 4.577 4.740 0.009 0.000 0.188 315 N C 1.520 177.036 175.510 0.009 0.000 1.013 315 N CA 1.858 54.919 53.050 0.018 0.000 0.863 315 N CB -0.567 37.932 38.487 0.019 0.000 0.990 315 N HN 0.709 nan 8.380 nan 0.000 0.430 316 I N -3.420 117.161 120.570 0.020 0.000 3.111 316 I HA -0.038 4.137 4.170 0.009 0.000 0.272 316 I C 0.424 176.415 176.117 -0.211 0.000 1.268 316 I CA 0.915 62.172 61.300 -0.072 0.000 1.467 316 I CB -0.299 37.664 38.000 -0.062 0.000 1.087 316 I HN -0.007 nan 8.210 nan 0.000 0.467 317 Y N 1.961 122.236 120.300 -0.042 0.000 2.571 317 Y HA 0.186 4.739 4.550 0.005 0.000 0.275 317 Y C 0.185 176.054 175.900 -0.051 0.000 1.179 317 Y CA -0.474 57.594 58.100 -0.054 0.000 1.242 317 Y CB -0.089 38.317 38.460 -0.091 0.000 1.126 317 Y HN 0.241 nan 8.280 nan 0.000 0.524 318 D N -0.529 119.896 120.400 0.041 0.000 3.012 318 D HA -0.171 4.475 4.640 0.009 0.000 0.222 318 D C -0.311 175.997 176.300 0.012 0.000 1.167 318 D CA 1.197 55.207 54.000 0.017 0.000 0.854 318 D CB -1.524 39.280 40.800 0.007 0.000 1.107 318 D HN 0.183 nan 8.370 nan 0.000 0.421 319 T N 0.807 115.373 114.554 0.020 0.000 2.743 319 T HA 0.475 4.830 4.350 0.009 0.000 0.293 319 T C 0.883 175.572 174.700 -0.017 0.000 0.945 319 T CA -0.183 61.912 62.100 -0.008 0.000 1.030 319 T CB 1.372 70.231 68.868 -0.015 0.000 0.912 319 T HN 0.205 nan 8.240 nan 0.000 0.483 320 T N 0.235 114.771 114.554 -0.031 0.000 2.884 320 T HA 0.743 5.098 4.350 0.009 0.000 0.277 320 T C -0.207 174.478 174.700 -0.026 0.000 0.976 320 T CA -0.804 61.279 62.100 -0.028 0.000 0.956 320 T CB 1.022 69.859 68.868 -0.051 0.000 1.113 320 T HN 0.276 nan 8.240 nan 0.000 0.554 321 V N 1.532 121.438 119.914 -0.013 0.000 2.588 321 V HA 0.518 4.643 4.120 0.009 0.000 0.304 321 V C -0.651 175.466 176.094 0.037 0.000 1.042 321 V CA -0.777 61.538 62.300 0.026 0.000 0.877 321 V CB 1.625 33.483 31.823 0.058 0.000 0.996 321 V HN 0.976 nan 8.190 nan 0.000 0.425 322 Q N 4.162 124.006 119.800 0.073 0.000 2.339 322 Q HA 0.461 4.807 4.340 0.009 0.000 0.268 322 Q C -1.344 174.746 176.000 0.149 0.000 1.027 322 Q CA -0.415 55.465 55.803 0.128 0.000 0.759 322 Q CB 2.078 30.911 28.738 0.159 0.000 1.244 322 Q HN 0.562 nan 8.270 nan 0.000 0.464 323 V N 4.664 124.666 119.914 0.147 0.000 2.673 323 V HA -0.027 4.098 4.120 0.009 0.000 0.303 323 V C 0.715 176.878 176.094 0.115 0.000 1.046 323 V CA 0.061 62.437 62.300 0.128 0.000 1.126 323 V CB 0.527 32.413 31.823 0.103 0.000 0.934 323 V HN 0.698 nan 8.190 nan 0.000 0.487 324 H N 4.744 123.878 119.070 0.107 0.000 2.767 324 H HA 0.359 4.920 4.556 0.009 0.000 0.316 324 H C -1.162 174.232 175.328 0.109 0.000 1.059 324 H CA -0.203 55.921 56.048 0.126 0.000 1.461 324 H CB 1.203 31.076 29.762 0.184 0.000 1.475 324 H HN 0.396 nan 8.280 nan 0.000 0.531 325 V N 6.311 125.929 119.914 -0.494 0.000 2.462 325 V HA 0.132 4.258 4.120 0.009 0.000 0.288 325 V C -0.479 175.414 176.094 -0.335 0.000 1.020 325 V CA -0.677 61.448 62.300 -0.292 0.000 0.857 325 V CB 1.128 32.873 31.823 -0.130 0.000 1.013 325 V HN 0.884 nan 8.190 nan 0.000 0.431 326 C N 4.503 123.668 119.300 -0.226 0.000 3.430 326 C HA 0.805 5.270 4.460 0.009 0.000 0.268 326 C C 0.631 175.723 174.990 0.169 0.000 1.101 326 C CA 0.523 59.475 59.018 -0.110 0.000 1.286 326 C CB -0.602 26.988 27.740 -0.250 0.000 1.795 326 C HN 1.134 nan 8.230 nan 0.000 0.569 327 G N 1.763 110.676 108.800 0.188 0.000 2.791 327 G HA2 0.652 4.617 3.960 0.009 0.000 0.158 327 G HA3 0.652 4.617 3.960 0.009 0.000 0.158 327 G C 0.139 175.186 174.900 0.247 0.000 1.193 327 G CA 0.363 45.609 45.100 0.244 0.000 1.032 327 G HN 0.948 nan 8.290 nan 0.000 0.557 328 G N -0.437 108.470 108.800 0.177 0.000 2.543 328 G HA2 0.509 4.474 3.960 0.009 0.000 0.290 328 G HA3 0.509 4.474 3.960 0.009 0.000 0.290 328 G C -1.434 173.553 174.900 0.145 0.000 1.310 328 G CA -0.545 44.645 45.100 0.152 0.000 1.025 328 G HN 0.307 nan 8.290 nan 0.000 0.502 329 P HA -0.043 nan 4.420 nan 0.000 0.222 329 P C 1.864 179.265 177.300 0.167 0.000 1.147 329 P CA 0.282 63.485 63.100 0.172 0.000 0.790 329 P CB 0.151 31.956 31.700 0.174 0.000 0.780 330 V N -0.543 119.455 119.914 0.140 0.000 2.358 330 V HA -0.205 3.920 4.120 0.009 0.000 0.246 330 V C 2.579 178.749 176.094 0.126 0.000 1.047 330 V CA 2.284 64.664 62.300 0.134 0.000 1.035 330 V CB -1.451 30.444 31.823 0.119 0.000 0.658 330 V HN 0.215 nan 8.190 nan 0.000 0.452 331 S N -0.314 115.460 115.700 0.123 0.000 2.374 331 S HA -0.254 4.222 4.470 0.009 0.000 0.227 331 S C 2.108 176.771 174.600 0.104 0.000 1.037 331 S CA 2.476 60.746 58.200 0.116 0.000 1.024 331 S CB -0.405 62.867 63.200 0.120 0.000 0.861 331 S HN 0.708 nan 8.310 nan 0.000 0.456 332 T N 2.041 116.665 114.554 0.117 0.000 2.674 332 T HA -0.118 4.237 4.350 0.009 0.000 0.265 332 T C 1.938 176.647 174.700 0.015 0.000 1.039 332 T CA 1.881 64.043 62.100 0.103 0.000 1.150 332 T CB -0.754 68.212 68.868 0.163 0.000 0.864 332 T HN 0.530 nan 8.240 nan 0.000 0.427 333 V N 1.016 120.950 119.914 0.034 0.000 2.427 333 V HA -0.007 4.119 4.120 0.009 0.000 0.248 333 V C 2.699 178.830 176.094 0.062 0.000 1.051 333 V CA 1.415 63.693 62.300 -0.036 0.000 1.048 333 V CB -1.641 30.191 31.823 0.015 0.000 0.666 333 V HN 0.437 nan 8.190 nan 0.000 0.456 334 A N 0.965 123.847 122.820 0.104 0.000 1.908 334 A HA -0.007 4.318 4.320 0.009 0.000 0.218 334 A C 2.523 180.143 177.584 0.061 0.000 1.181 334 A CA 2.657 54.754 52.037 0.101 0.000 0.627 334 A CB -1.155 17.894 19.000 0.081 0.000 0.818 334 A HN 0.969 nan 8.150 nan 0.000 0.445 335 A N -0.293 122.557 122.820 0.049 0.000 1.902 335 A HA -0.043 4.283 4.320 0.009 0.000 0.217 335 A C 2.177 179.760 177.584 -0.001 0.000 1.181 335 A CA 1.505 53.575 52.037 0.055 0.000 0.623 335 A CB -0.616 18.440 19.000 0.094 0.000 0.818 335 A HN 0.481 nan 8.150 nan 0.000 0.443 336 L N -1.349 119.798 121.223 -0.126 0.000 2.046 336 L HA -0.197 4.148 4.340 0.009 0.000 0.208 336 L C 2.692 179.382 176.870 -0.301 0.000 1.077 336 L CA 1.329 55.969 54.840 -0.332 0.000 0.747 336 L CB -0.800 40.928 42.059 -0.552 0.000 0.896 336 L HN 0.478 nan 8.230 nan 0.000 0.432 337 H N -1.041 117.973 119.070 -0.093 0.000 2.326 337 H HA -0.182 4.380 4.556 0.009 0.000 0.301 337 H C 2.214 177.518 175.328 -0.041 0.000 1.081 337 H CA 1.831 57.871 56.048 -0.014 0.000 1.334 337 H CB -0.129 29.635 29.762 0.004 0.000 1.385 337 H HN 0.234 nan 8.280 nan 0.000 0.504 338 M N 1.413 121.036 119.600 0.039 0.000 2.065 338 M HA -0.162 4.324 4.480 0.009 0.000 0.259 338 M C 1.971 178.258 176.300 -0.021 0.000 1.069 338 M CA 1.735 57.027 55.300 -0.014 0.000 1.110 338 M CB -0.202 32.387 32.600 -0.018 0.000 1.328 338 M HN 0.168 nan 8.290 nan 0.000 0.405 339 E N -1.474 118.692 120.200 -0.056 0.000 2.153 339 E HA -0.152 4.203 4.350 0.009 0.000 0.194 339 E C 1.788 178.200 176.600 -0.314 0.000 0.988 339 E CA 1.631 57.938 56.400 -0.156 0.000 0.811 339 E CB -0.246 29.297 29.700 -0.262 0.000 0.746 339 E HN 0.561 nan 8.360 nan 0.000 0.466 340 T N 0.435 114.823 114.554 -0.277 0.000 2.867 340 T HA -0.101 4.254 4.350 0.009 0.000 0.268 340 T C 1.840 176.439 174.700 -0.168 0.000 1.057 340 T CA 1.192 63.113 62.100 -0.300 0.000 1.136 340 T CB -0.011 68.617 68.868 -0.400 0.000 0.874 340 T HN 0.241 nan 8.240 nan 0.000 0.466 341 A N 1.232 124.018 122.820 -0.056 0.000 1.997 341 A HA 0.353 4.678 4.320 0.009 0.000 0.212 341 A C 1.129 178.723 177.584 0.017 0.000 1.178 341 A CA -0.157 51.889 52.037 0.016 0.000 0.698 341 A CB -0.382 18.662 19.000 0.072 0.000 0.842 341 A HN 0.655 nan 8.150 nan 0.000 0.458 342 I N -2.172 118.411 120.570 0.022 0.000 2.529 342 I HA 0.286 4.461 4.170 0.009 0.000 0.284 342 I C -1.766 174.397 176.117 0.077 0.000 1.082 342 I CA -1.918 59.412 61.300 0.050 0.000 1.406 342 I CB 0.950 38.989 38.000 0.066 0.000 1.405 342 I HN -0.075 nan 8.210 nan 0.000 0.548 343 P HA -0.114 nan 4.420 nan 0.000 0.229 343 P C 0.264 177.621 177.300 0.095 0.000 1.160 343 P CA 1.024 64.167 63.100 0.072 0.000 0.777 343 P CB -0.125 31.602 31.700 0.046 0.000 0.814 344 N N -0.425 118.332 118.700 0.096 0.000 2.320 344 N HA -0.005 4.741 4.740 0.009 0.000 0.237 344 N C -0.227 175.357 175.510 0.123 0.000 1.129 344 N CA -0.857 52.244 53.050 0.085 0.000 0.854 344 N CB -1.089 37.423 38.487 0.042 0.000 1.083 344 N HN 0.008 nan 8.380 nan 0.000 0.504 345 F N 1.214 121.186 119.950 0.038 0.000 2.572 345 F HA 0.165 4.697 4.527 0.010 0.000 0.370 345 F C 1.221 177.072 175.800 0.086 0.000 1.103 345 F CA -0.353 57.684 58.000 0.061 0.000 1.286 345 F CB 0.763 39.801 39.000 0.062 0.000 1.105 345 F HN 0.053 nan 8.300 nan 0.000 0.583 346 I N 5.440 125.518 120.570 -0.820 0.000 3.443 346 I HA 0.399 4.575 4.170 0.009 0.000 0.277 346 I C -0.414 175.157 176.117 -0.910 0.000 1.169 346 I CA 0.126 61.040 61.300 -0.644 0.000 1.419 346 I CB 0.478 38.346 38.000 -0.220 0.000 1.331 346 I HN 0.568 nan 8.210 nan 0.000 0.458 347 I N -0.780 119.166 120.570 -1.040 0.000 2.882 347 I HA 0.208 4.383 4.170 0.009 0.000 0.298 347 I C -1.550 174.674 176.117 0.179 0.000 1.462 347 I CA -0.765 60.380 61.300 -0.257 0.000 1.000 347 I CB 1.989 40.089 38.000 0.166 0.000 1.340 347 I HN 0.054 nan 8.210 nan 0.000 0.462 348 H N 4.692 124.002 119.070 0.400 0.000 2.458 348 H HA 0.387 4.948 4.556 0.009 0.000 0.330 348 H C -0.901 174.382 175.328 -0.076 0.000 1.111 348 H CA -0.313 55.915 56.048 0.300 0.000 1.245 348 H CB 1.458 31.425 29.762 0.342 0.000 1.456 348 H HN 0.517 nan 8.280 nan 0.000 0.488 349 E N 3.571 123.405 120.200 -0.611 0.000 2.130 349 E HA 0.065 4.420 4.350 0.009 0.000 0.284 349 E C -1.152 175.313 176.600 -0.225 0.000 1.018 349 E CA -0.758 55.161 56.400 -0.801 0.000 0.817 349 E CB 0.346 29.759 29.700 -0.477 0.000 1.078 349 E HN 0.612 nan 8.360 nan 0.000 0.396 350 H N 3.584 122.540 119.070 -0.190 0.000 2.673 350 H HA 0.197 4.758 4.556 0.009 0.000 0.293 350 H C -1.147 174.297 175.328 0.194 0.000 1.065 350 H CA -0.571 55.588 56.048 0.185 0.000 1.236 350 H CB 0.090 30.073 29.762 0.368 0.000 1.389 350 H HN 0.581 nan 8.280 nan 0.000 0.481 351 H N 2.324 121.336 119.070 -0.096 0.000 2.732 351 H HA 0.031 4.592 4.556 0.009 0.000 0.351 351 H C 1.497 176.754 175.328 -0.118 0.000 1.090 351 H CA 1.038 57.059 56.048 -0.046 0.000 1.431 351 H CB 1.148 30.877 29.762 -0.056 0.000 1.447 351 H HN 0.721 nan 8.280 nan 0.000 0.582 352 T N 1.973 116.339 114.554 -0.314 0.000 2.822 352 T HA -0.223 4.133 4.350 0.009 0.000 0.270 352 T C 1.577 176.113 174.700 -0.273 0.000 1.064 352 T CA 1.883 63.783 62.100 -0.334 0.000 1.131 352 T CB -0.344 68.410 68.868 -0.189 0.000 0.858 352 T HN 0.839 nan 8.240 nan 0.000 0.483 353 N N -0.239 118.490 118.700 0.049 0.000 2.280 353 N HA 0.190 4.935 4.740 0.009 0.000 0.192 353 N C 1.748 177.189 175.510 -0.115 0.000 1.109 353 N CA 0.521 53.526 53.050 -0.075 0.000 0.855 353 N CB 0.014 38.408 38.487 -0.154 0.000 0.974 353 N HN 0.353 nan 8.380 nan 0.000 0.482 354 A N 0.620 123.373 122.820 -0.112 0.000 2.248 354 A HA 0.073 4.399 4.320 0.009 0.000 0.210 354 A C 1.757 179.336 177.584 -0.009 0.000 1.174 354 A CA 0.489 52.485 52.037 -0.068 0.000 0.750 354 A CB -0.317 18.602 19.000 -0.135 0.000 0.780 354 A HN 0.367 nan 8.150 nan 0.000 0.478 355 M N -0.714 118.842 119.600 -0.073 0.000 2.333 355 M HA 0.148 4.633 4.480 0.009 0.000 0.257 355 M C -0.196 176.072 176.300 -0.053 0.000 1.078 355 M CA -0.058 55.224 55.300 -0.030 0.000 1.005 355 M CB 0.515 33.084 32.600 -0.052 0.000 1.444 355 M HN -0.100 nan 8.290 nan 0.000 0.496 356 K N 1.429 121.780 120.400 -0.081 0.000 2.451 356 K HA 0.152 4.477 4.320 0.009 0.000 0.280 356 K C 1.016 177.592 176.600 -0.040 0.000 1.020 356 K CA 0.114 56.352 56.287 -0.081 0.000 1.008 356 K CB 0.670 33.096 32.500 -0.123 0.000 0.917 356 K HN 0.171 nan 8.250 nan 0.000 0.478 357 A N 2.860 125.661 122.820 -0.031 0.000 1.917 357 A HA -0.233 4.092 4.320 0.009 0.000 0.219 357 A C 2.088 179.676 177.584 0.006 0.000 1.182 357 A CA 2.534 54.565 52.037 -0.010 0.000 0.633 357 A CB -0.575 18.418 19.000 -0.011 0.000 0.819 357 A HN 0.786 nan 8.150 nan 0.000 0.448 358 S N -0.556 115.147 115.700 0.005 0.000 2.453 358 S HA -0.004 4.471 4.470 0.009 0.000 0.231 358 S C 1.757 176.387 174.600 0.050 0.000 1.005 358 S CA 1.092 59.315 58.200 0.039 0.000 0.949 358 S CB -0.427 62.796 63.200 0.038 0.000 0.774 358 S HN 0.442 nan 8.310 nan 0.000 0.510 359 I N 1.706 122.286 120.570 0.017 0.000 2.235 359 I HA 0.009 4.184 4.170 0.009 0.000 0.241 359 I C 2.905 179.056 176.117 0.057 0.000 1.085 359 I CA 0.868 62.191 61.300 0.038 0.000 1.378 359 I CB -0.788 37.213 38.000 0.002 0.000 1.076 359 I HN 0.289 nan 8.210 nan 0.000 0.415 360 R N 1.256 121.782 120.500 0.043 0.000 2.105 360 R HA -0.205 4.140 4.340 0.009 0.000 0.239 360 R C 2.005 178.329 176.300 0.041 0.000 1.135 360 R CA 1.726 57.856 56.100 0.049 0.000 0.967 360 R CB -0.274 30.047 30.300 0.035 0.000 0.861 360 R HN 0.572 nan 8.270 nan 0.000 0.442 361 E N 0.841 121.064 120.200 0.038 0.000 2.478 361 E HA -0.128 4.227 4.350 0.009 0.000 0.198 361 E C 1.488 178.114 176.600 0.043 0.000 1.046 361 E CA 0.552 56.971 56.400 0.031 0.000 0.870 361 E CB -0.152 29.567 29.700 0.031 0.000 0.818 361 E HN 0.359 nan 8.360 nan 0.000 0.527 362 L N 0.283 121.543 121.223 0.063 0.000 2.291 362 L HA 0.039 4.384 4.340 0.009 0.000 0.214 362 L C 0.889 177.770 176.870 0.018 0.000 1.120 362 L CA 0.115 54.990 54.840 0.059 0.000 0.799 362 L CB -0.018 42.082 42.059 0.068 0.000 0.925 362 L HN 0.277 nan 8.230 nan 0.000 0.446 363 C N -2.101 117.218 119.300 0.031 0.000 3.108 363 C HA 0.332 4.797 4.460 0.009 0.000 0.321 363 C C 1.835 176.827 174.990 0.003 0.000 1.357 363 C CA -0.224 58.815 59.018 0.035 0.000 1.562 363 C CB 1.784 29.580 27.740 0.093 0.000 2.003 363 C HN 0.417 nan 8.230 nan 0.000 0.460 364 T N -1.973 112.574 114.554 -0.011 0.000 3.031 364 T HA 0.084 4.439 4.350 0.009 0.000 0.254 364 T C 0.341 174.841 174.700 -0.332 0.000 1.060 364 T CA 0.984 62.988 62.100 -0.160 0.000 1.135 364 T CB -0.273 68.475 68.868 -0.200 0.000 0.896 364 T HN 0.765 nan 8.240 nan 0.000 0.472 365 H N 0.468 119.519 119.070 -0.032 0.000 2.567 365 H HA 0.704 5.266 4.556 0.009 0.000 0.345 365 H C -1.216 173.983 175.328 -0.216 0.000 1.169 365 H CA -0.803 55.136 56.048 -0.181 0.000 1.227 365 H CB 1.323 30.907 29.762 -0.297 0.000 1.607 365 H HN 0.061 nan 8.280 nan 0.000 0.534 366 D N 1.115 121.389 120.400 -0.209 0.000 2.481 366 D HA 0.195 4.840 4.640 0.009 0.000 0.246 366 D C -1.401 174.742 176.300 -0.261 0.000 1.109 366 D CA -0.576 53.352 54.000 -0.119 0.000 0.845 366 D CB 0.482 41.257 40.800 -0.041 0.000 1.160 366 D HN 0.341 nan 8.370 nan 0.000 0.534 367 Y N 2.486 122.898 120.300 0.186 0.000 2.334 367 Y HA 0.429 4.984 4.550 0.009 0.000 0.336 367 Y C 0.421 176.496 175.900 0.292 0.000 0.960 367 Y CA -0.674 57.558 58.100 0.219 0.000 1.164 367 Y CB 1.359 39.950 38.460 0.219 0.000 1.155 367 Y HN 0.104 nan 8.280 nan 0.000 0.478 368 Q N 4.395 124.316 119.800 0.202 0.000 2.433 368 Q HA 0.483 4.829 4.340 0.009 0.000 0.279 368 Q C -2.756 172.874 176.000 -0.617 0.000 1.105 368 Q CA -2.250 53.480 55.803 -0.122 0.000 0.815 368 Q CB 2.572 31.300 28.738 -0.016 0.000 1.403 368 Q HN 0.354 nan 8.270 nan 0.000 0.435 369 P HA 0.200 nan 4.420 nan 0.000 0.274 369 P C -0.975 176.082 177.300 -0.406 0.000 1.237 369 P CA -0.174 62.380 63.100 -0.910 0.000 0.793 369 P CB 0.966 32.155 31.700 -0.851 0.000 0.977 370 E N 0.908 120.944 120.200 -0.273 0.000 2.234 370 E HA 0.216 4.572 4.350 0.009 0.000 0.266 370 E C -0.327 176.193 176.600 -0.134 0.000 0.877 370 E CA -0.837 55.465 56.400 -0.164 0.000 0.758 370 E CB 0.717 30.363 29.700 -0.089 0.000 1.170 370 E HN 0.298 nan 8.360 nan 0.000 0.415 371 N N 1.966 120.567 118.700 -0.164 0.000 2.708 371 N HA -0.265 4.481 4.740 0.009 0.000 0.251 371 N C 0.635 176.030 175.510 -0.192 0.000 1.017 371 N CA 1.455 54.419 53.050 -0.143 0.000 0.742 371 N CB -1.072 37.405 38.487 -0.018 0.000 0.943 371 N HN 1.059 nan 8.380 nan 0.000 0.539 372 G N -2.295 106.250 108.800 -0.424 0.000 2.157 372 G HA2 -0.316 3.649 3.960 0.009 0.000 0.239 372 G HA3 -0.316 3.649 3.960 0.009 0.000 0.239 372 G C -0.446 174.140 174.900 -0.524 0.000 0.982 372 G CA 0.352 45.136 45.100 -0.526 0.000 0.650 372 G HN 0.463 nan 8.290 nan 0.000 0.527 373 Y N -0.969 119.247 120.300 -0.140 0.000 2.477 373 Y HA 0.686 5.241 4.550 0.009 0.000 0.347 373 Y C 0.012 175.831 175.900 -0.136 0.000 0.981 373 Y CA -1.307 56.755 58.100 -0.063 0.000 1.033 373 Y CB 1.424 39.858 38.460 -0.043 0.000 1.245 373 Y HN 0.148 nan 8.280 nan 0.000 0.455 374 Y N 1.738 122.061 120.300 0.038 0.000 2.419 374 Y HA 0.645 5.200 4.550 0.009 0.000 0.328 374 Y C 0.003 175.837 175.900 -0.110 0.000 1.162 374 Y CA -0.859 57.175 58.100 -0.109 0.000 1.174 374 Y CB 1.615 39.887 38.460 -0.314 0.000 1.228 374 Y HN 0.417 nan 8.280 nan 0.000 0.473 375 V N 0.110 120.099 119.914 0.126 0.000 3.046 375 V HA 0.927 5.052 4.120 0.009 0.000 0.316 375 V C -0.372 175.657 176.094 -0.108 0.000 1.104 375 V CA -1.319 60.965 62.300 -0.028 0.000 1.006 375 V CB 1.198 33.004 31.823 -0.030 0.000 1.058 375 V HN 0.873 nan 8.190 nan 0.000 0.440 376 A N 2.502 125.189 122.820 -0.223 0.000 2.371 376 A HA 0.768 5.094 4.320 0.009 0.000 0.257 376 A C -2.272 175.173 177.584 -0.233 0.000 1.089 376 A CA -1.301 50.537 52.037 -0.331 0.000 0.794 376 A CB -0.584 18.199 19.000 -0.362 0.000 1.029 376 A HN 0.855 nan 8.150 nan 0.000 0.488 377 P HA 0.154 nan 4.420 nan 0.000 0.269 377 P C 0.052 177.409 177.300 0.094 0.000 1.215 377 P CA 0.054 63.019 63.100 -0.226 0.000 0.780 377 P CB 0.547 31.980 31.700 -0.446 0.000 0.898 378 E N -0.189 120.087 120.200 0.127 0.000 2.526 378 E HA 0.064 4.419 4.350 0.009 0.000 0.208 378 E C 0.209 176.859 176.600 0.083 0.000 0.997 378 E CA 0.133 56.624 56.400 0.151 0.000 0.961 378 E CB 0.333 30.113 29.700 0.133 0.000 1.030 378 E HN 0.462 nan 8.360 nan 0.000 0.483 379 Q N 1.028 120.869 119.800 0.068 0.000 2.382 379 Q HA 0.292 4.637 4.340 0.009 0.000 0.229 379 Q C -2.273 173.737 176.000 0.017 0.000 1.006 379 Q CA -2.228 53.597 55.803 0.037 0.000 0.916 379 Q CB -0.238 28.515 28.738 0.024 0.000 1.235 379 Q HN -0.071 nan 8.270 nan 0.000 0.512 380 P HA 0.093 nan 4.420 nan 0.000 0.266 380 P C 0.253 177.548 177.300 -0.008 0.000 1.195 380 P CA 1.170 64.261 63.100 -0.014 0.000 0.768 380 P CB 0.352 32.053 31.700 0.001 0.000 0.838 381 G N 1.480 110.254 108.800 -0.044 0.000 2.525 381 G HA2 -0.289 3.676 3.960 0.009 0.000 0.248 381 G HA3 -0.289 3.676 3.960 0.009 0.000 0.248 381 G C 0.706 175.531 174.900 -0.125 0.000 1.238 381 G CA -0.024 45.051 45.100 -0.041 0.000 0.926 381 G HN 0.449 nan 8.290 nan 0.000 0.574 382 L N 1.581 122.781 121.223 -0.038 0.000 2.201 382 L HA 0.289 4.634 4.340 0.009 0.000 0.212 382 L C 2.484 179.475 176.870 0.202 0.000 1.105 382 L CA 1.505 56.360 54.840 0.026 0.000 0.775 382 L CB -0.624 41.499 42.059 0.107 0.000 0.913 382 L HN 2.261 nan 8.230 nan 0.000 0.440 383 G N -0.430 108.451 108.800 0.135 0.000 2.149 383 G HA2 -0.195 3.770 3.960 0.009 0.000 0.235 383 G HA3 -0.195 3.770 3.960 0.009 0.000 0.235 383 G C -0.029 175.013 174.900 0.237 0.000 1.018 383 G CA -0.252 44.931 45.100 0.138 0.000 0.728 383 G HN 0.290 nan 8.290 nan 0.000 0.508 384 Q N -0.470 119.479 119.800 0.248 0.000 2.379 384 Q HA 0.583 4.928 4.340 0.009 0.000 0.278 384 Q C -0.354 175.784 176.000 0.230 0.000 1.068 384 Q CA -0.437 55.557 55.803 0.317 0.000 0.816 384 Q CB 2.023 30.929 28.738 0.280 0.000 1.387 384 Q HN 0.601 nan 8.270 nan 0.000 0.413 385 E N 0.934 121.262 120.200 0.214 0.000 2.359 385 E HA 0.525 4.880 4.350 0.009 0.000 0.266 385 E C -0.536 176.102 176.600 0.064 0.000 0.920 385 E CA -0.847 55.626 56.400 0.121 0.000 0.788 385 E CB 2.005 31.769 29.700 0.107 0.000 1.279 385 E HN 0.349 nan 8.360 nan 0.000 0.438 386 L N 1.662 122.889 121.223 0.007 0.000 2.417 386 L HA 0.202 4.548 4.340 0.009 0.000 0.268 386 L C 0.389 177.227 176.870 -0.053 0.000 1.158 386 L CA -0.498 54.301 54.840 -0.069 0.000 0.819 386 L CB -0.015 41.914 42.059 -0.217 0.000 1.112 386 L HN 0.399 nan 8.230 nan 0.000 0.458 387 N N 1.411 120.077 118.700 -0.057 0.000 2.439 387 N HA 0.017 4.762 4.740 0.009 0.000 0.243 387 N C 0.421 175.899 175.510 -0.053 0.000 1.088 387 N CA -0.077 52.946 53.050 -0.045 0.000 0.940 387 N CB 0.526 38.993 38.487 -0.033 0.000 1.180 387 N HN 0.451 nan 8.380 nan 0.000 0.505 388 D N 2.254 122.632 120.400 -0.036 0.000 2.178 388 D HA -0.185 4.461 4.640 0.009 0.000 0.201 388 D C 1.038 177.330 176.300 -0.013 0.000 0.980 388 D CA 0.942 54.934 54.000 -0.015 0.000 0.842 388 D CB 0.243 41.054 40.800 0.017 0.000 0.948 388 D HN 0.743 nan 8.370 nan 0.000 0.472 389 E N 0.218 120.404 120.200 -0.023 0.000 2.160 389 E HA -0.144 4.212 4.350 0.009 0.000 0.195 389 E C 1.920 178.488 176.600 -0.054 0.000 0.991 389 E CA 0.686 57.067 56.400 -0.031 0.000 0.810 389 E CB 0.331 30.014 29.700 -0.030 0.000 0.742 389 E HN 0.059 nan 8.360 nan 0.000 0.466 390 V N 0.022 119.900 119.914 -0.059 0.000 2.436 390 V HA -0.137 3.988 4.120 0.009 0.000 0.240 390 V C 2.331 178.334 176.094 -0.151 0.000 1.040 390 V CA 1.217 63.458 62.300 -0.100 0.000 1.052 390 V CB 0.450 32.252 31.823 -0.034 0.000 0.707 390 V HN 0.370 nan 8.190 nan 0.000 0.469 391 V N 0.675 120.558 119.914 -0.052 0.000 2.970 391 V HA -0.171 3.955 4.120 0.009 0.000 0.260 391 V C 2.284 178.493 176.094 0.192 0.000 1.100 391 V CA 1.903 64.225 62.300 0.037 0.000 1.122 391 V CB -1.306 30.346 31.823 -0.285 0.000 0.721 391 V HN 0.753 nan 8.190 nan 0.000 0.483 392 K N 0.628 121.090 120.400 0.104 0.000 2.211 392 K HA -0.213 4.112 4.320 0.009 0.000 0.204 392 K C 1.653 178.277 176.600 0.041 0.000 1.047 392 K CA 2.108 58.471 56.287 0.127 0.000 0.935 392 K CB -0.349 32.183 32.500 0.054 0.000 0.728 392 K HN 0.461 nan 8.250 nan 0.000 0.452 393 E N -0.174 119.963 120.200 -0.105 0.000 2.427 393 E HA -0.038 4.317 4.350 0.009 0.000 0.196 393 E C 0.469 176.999 176.600 -0.116 0.000 1.028 393 E CA 0.654 56.937 56.400 -0.196 0.000 0.864 393 E CB 0.077 29.541 29.700 -0.393 0.000 0.813 393 E HN 0.455 nan 8.360 nan 0.000 0.514 394 Y N -0.944 119.440 120.300 0.140 0.000 2.444 394 Y HA 0.258 4.814 4.550 0.009 0.000 0.249 394 Y C 0.324 176.314 175.900 0.150 0.000 1.134 394 Y CA -1.171 57.023 58.100 0.157 0.000 1.261 394 Y CB 0.039 38.624 38.460 0.208 0.000 1.143 394 Y HN -0.036 nan 8.280 nan 0.000 0.523 395 L N 0.850 122.216 121.223 0.238 0.000 2.584 395 L HA 0.199 4.545 4.340 0.009 0.000 0.272 395 L C 0.878 177.637 176.870 -0.185 0.000 1.195 395 L CA 0.400 55.156 54.840 -0.140 0.000 0.920 395 L CB 0.600 42.562 42.059 -0.162 0.000 1.173 395 L HN 0.195 nan 8.230 nan 0.000 0.489 396 A N 4.419 127.076 122.820 -0.273 0.000 1.970 396 A HA 0.300 4.626 4.320 0.009 0.000 0.204 396 A C -0.245 176.862 177.584 -0.795 0.000 1.325 396 A CA 0.383 52.169 52.037 -0.419 0.000 0.767 396 A CB 0.072 18.953 19.000 -0.199 0.000 0.949 396 A HN 0.636 nan 8.150 nan 0.000 0.481 397 Y N -1.694 118.515 120.300 -0.152 0.000 2.504 397 Y HA 0.548 5.103 4.550 0.009 0.000 0.344 397 Y C -0.747 175.063 175.900 -0.150 0.000 1.023 397 Y CA -1.008 57.020 58.100 -0.120 0.000 1.020 397 Y CB 2.180 40.587 38.460 -0.088 0.000 1.282 397 Y HN -0.106 nan 8.280 nan 0.000 0.454 398 V N 4.517 124.454 119.914 0.039 0.000 2.378 398 V HA 0.396 4.522 4.120 0.009 0.000 0.288 398 V C -0.573 175.545 176.094 0.040 0.000 1.016 398 V CA -0.693 61.611 62.300 0.007 0.000 0.840 398 V CB 1.123 32.935 31.823 -0.019 0.000 0.994 398 V HN 0.492 nan 8.190 nan 0.000 0.431 399 I N 5.978 126.566 120.570 0.029 0.000 2.312 399 I HA 0.401 4.576 4.170 0.009 0.000 0.291 399 I C 0.476 176.606 176.117 0.021 0.000 1.031 399 I CA 0.440 61.754 61.300 0.023 0.000 1.293 399 I CB 0.461 38.469 38.000 0.013 0.000 1.403 399 I HN 0.536 nan 8.210 nan 0.000 0.484 400 K N 0.000 120.411 120.400 0.019 0.000 2.780 400 K HA 0.000 4.325 4.320 0.009 0.000 0.191 400 K CA 0.000 56.297 56.287 0.016 0.000 0.838 400 K CB 0.000 32.508 32.500 0.014 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543