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_A 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 0.000 174.562 174.600 -0.063 0.000 1.055 0 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 0 S CB 0.000 63.163 63.200 -0.063 0.000 0.593 1 L N 0.748 121.897 121.223 -0.123 0.000 2.358 1 L HA 0.808 5.157 4.340 0.015 0.000 0.268 1 L C -0.152 176.667 176.870 -0.084 0.000 1.032 1 L CA -0.891 53.886 54.840 -0.105 0.000 0.805 1 L CB 1.189 43.148 42.059 -0.166 0.000 1.253 1 L HN 0.908 nan 8.230 nan 0.000 0.452 2 K N 0.981 121.347 120.400 -0.057 0.000 2.513 2 K HA 0.516 4.845 4.320 0.015 0.000 0.251 2 K C -1.251 175.331 176.600 -0.031 0.000 0.939 2 K CA -0.473 55.786 56.287 -0.046 0.000 0.793 2 K CB 1.684 34.164 32.500 -0.033 0.000 1.241 2 K HN 0.485 nan 8.250 nan 0.000 0.431 3 I N 4.169 124.722 120.570 -0.029 0.000 2.533 3 I HA 0.005 4.184 4.170 0.015 0.000 0.284 3 I C 1.239 177.356 176.117 -0.000 0.000 1.109 3 I CA 0.231 61.526 61.300 -0.008 0.000 1.412 3 I CB 1.286 39.286 38.000 -0.001 0.000 1.396 3 I HN 0.896 nan 8.210 nan 0.000 0.543 4 T N 0.184 114.745 114.554 0.011 0.000 3.018 4 T HA 0.177 4.536 4.350 0.015 0.000 0.246 4 T C 0.510 175.222 174.700 0.021 0.000 1.026 4 T CA 0.270 62.378 62.100 0.013 0.000 1.081 4 T CB 0.258 69.135 68.868 0.016 0.000 0.970 4 T HN 0.645 nan 8.240 nan 0.000 0.475 5 S N 0.027 115.745 115.700 0.030 0.000 2.587 5 S HA 0.700 5.179 4.470 0.015 0.000 0.269 5 S C -1.766 172.862 174.600 0.046 0.000 1.154 5 S CA -1.177 57.043 58.200 0.034 0.000 0.824 5 S CB 1.231 64.450 63.200 0.032 0.000 1.118 5 S HN 0.318 nan 8.310 nan 0.000 0.462 6 I N 1.217 121.813 120.570 0.044 0.000 2.478 6 I HA 0.406 4.585 4.170 0.015 0.000 0.287 6 I C -0.576 175.558 176.117 0.029 0.000 1.042 6 I CA -0.464 60.868 61.300 0.055 0.000 1.067 6 I CB 2.075 40.110 38.000 0.058 0.000 1.233 6 I HN 0.706 nan 8.210 nan 0.000 0.431 7 E N 5.151 125.370 120.200 0.032 0.000 2.231 7 E HA 0.552 4.911 4.350 0.015 0.000 0.277 7 E C -1.139 175.374 176.600 -0.145 0.000 0.999 7 E CA -0.690 55.647 56.400 -0.105 0.000 0.827 7 E CB 2.558 32.201 29.700 -0.096 0.000 1.101 7 E HN 0.248 nan 8.360 nan 0.000 0.393 8 V N 3.323 123.064 119.914 -0.289 0.000 2.487 8 V HA 0.393 4.522 4.120 0.015 0.000 0.298 8 V C -0.919 174.964 176.094 -0.352 0.000 1.028 8 V CA -0.869 61.342 62.300 -0.148 0.000 0.860 8 V CB 0.653 32.492 31.823 0.026 0.000 0.991 8 V HN 0.526 nan 8.190 nan 0.000 0.427 9 F N 2.236 122.242 119.950 0.094 0.000 2.426 9 F HA 0.461 4.997 4.527 0.014 0.000 0.348 9 F C 0.235 176.070 175.800 0.059 0.000 1.124 9 F CA -0.568 57.493 58.000 0.102 0.000 1.008 9 F CB 1.533 40.611 39.000 0.130 0.000 1.139 9 F HN 0.446 nan 8.300 nan 0.000 0.452 10 D N 3.435 123.943 120.400 0.180 0.000 2.485 10 D HA 0.183 4.832 4.640 0.015 0.000 0.221 10 D C -0.742 175.523 176.300 -0.059 0.000 1.112 10 D CA -0.290 53.750 54.000 0.067 0.000 0.911 10 D CB 0.506 41.342 40.800 0.061 0.000 1.019 10 D HN 0.456 nan 8.370 nan 0.000 0.516 11 C N 4.829 123.978 119.300 -0.252 0.000 2.518 11 C HA 0.180 4.649 4.460 0.015 0.000 0.456 11 C C 0.747 175.330 174.990 -0.678 0.000 1.016 11 C CA -0.763 57.713 59.018 -0.903 0.000 1.210 11 C CB -1.498 25.869 27.740 -0.621 0.000 1.542 11 C HN 0.420 nan 8.230 nan 0.000 0.545 12 E N 1.629 121.553 120.200 -0.461 0.000 1.858 12 E HA 0.063 4.422 4.350 0.015 0.000 0.267 12 E C 0.857 177.419 176.600 -0.064 0.000 1.215 12 E CA -0.133 56.181 56.400 -0.143 0.000 0.952 12 E CB 0.409 30.112 29.700 0.005 0.000 1.058 12 E HN 0.719 nan 8.360 nan 0.000 0.407 13 L N 3.128 124.302 121.223 -0.081 0.000 2.191 13 L HA -0.213 4.136 4.340 0.015 0.000 0.212 13 L C 2.370 179.295 176.870 0.092 0.000 1.103 13 L CA 1.140 56.001 54.840 0.035 0.000 0.769 13 L CB -0.550 41.524 42.059 0.024 0.000 0.908 13 L HN 0.441 nan 8.230 nan 0.000 0.438 14 K N 0.438 120.875 120.400 0.061 0.000 2.362 14 K HA -0.201 4.128 4.320 0.015 0.000 0.202 14 K C 1.685 178.329 176.600 0.072 0.000 1.045 14 K CA 1.227 57.547 56.287 0.056 0.000 0.936 14 K CB -0.235 32.284 32.500 0.031 0.000 0.747 14 K HN 0.292 nan 8.250 nan 0.000 0.467 15 K N 0.477 120.947 120.400 0.116 0.000 2.288 15 K HA 0.003 4.332 4.320 0.015 0.000 0.201 15 K C 1.673 178.328 176.600 0.092 0.000 1.048 15 K CA 0.840 57.196 56.287 0.115 0.000 0.956 15 K CB 0.145 32.751 32.500 0.176 0.000 0.746 15 K HN 0.273 nan 8.250 nan 0.000 0.461 16 R N -0.515 120.052 120.500 0.112 0.000 2.453 16 R HA 0.060 4.409 4.340 0.015 0.000 0.233 16 R C -0.448 175.887 176.300 0.058 0.000 0.895 16 R CA 0.087 56.233 56.100 0.076 0.000 1.028 16 R CB 0.855 31.214 30.300 0.099 0.000 1.255 16 R HN -0.055 nan 8.270 nan 0.000 0.571 17 D N 0.576 121.014 120.400 0.063 0.000 2.318 17 D HA -0.006 4.643 4.640 0.015 0.000 0.233 17 D C 0.261 176.585 176.300 0.040 0.000 1.348 17 D CA -0.176 53.850 54.000 0.043 0.000 0.983 17 D CB 1.234 42.058 40.800 0.040 0.000 1.416 17 D HN -0.001 nan 8.370 nan 0.000 0.558 18 Q N 1.011 120.829 119.800 0.030 0.000 2.437 18 Q HA -0.022 4.327 4.340 0.015 0.000 0.210 18 Q C 1.228 177.243 176.000 0.025 0.000 0.972 18 Q CA 1.383 57.201 55.803 0.026 0.000 0.903 18 Q CB -0.142 28.608 28.738 0.019 0.000 0.967 18 Q HN 0.270 nan 8.270 nan 0.000 0.486 19 T N -0.235 114.334 114.554 0.024 0.000 3.035 19 T HA 0.111 4.470 4.350 0.015 0.000 0.268 19 T C 0.776 175.499 174.700 0.039 0.000 1.109 19 T CA 0.717 62.832 62.100 0.025 0.000 1.119 19 T CB 0.005 68.882 68.868 0.015 0.000 0.900 19 T HN 0.282 nan 8.240 nan 0.000 0.503 20 M N 1.214 120.844 119.600 0.050 0.000 2.771 20 M HA 0.243 4.732 4.480 0.015 0.000 0.341 20 M C 1.719 178.085 176.300 0.109 0.000 1.226 20 M CA 0.064 55.421 55.300 0.094 0.000 0.955 20 M CB -0.062 32.574 32.600 0.059 0.000 1.318 20 M HN 0.240 nan 8.290 nan 0.000 0.514 21 S N -1.494 114.238 115.700 0.054 0.000 2.522 21 S HA -0.004 4.475 4.470 0.015 0.000 0.227 21 S C 1.464 176.037 174.600 -0.045 0.000 0.986 21 S CA 0.617 58.823 58.200 0.010 0.000 0.929 21 S CB -0.121 63.075 63.200 -0.005 0.000 0.769 21 S HN 0.379 nan 8.310 nan 0.000 0.529 22 S N 0.245 115.905 115.700 -0.067 0.000 2.603 22 S HA 0.271 4.750 4.470 0.015 0.000 0.220 22 S C -0.578 173.749 174.600 -0.456 0.000 0.967 22 S CA -0.012 58.012 58.200 -0.292 0.000 0.920 22 S CB -0.238 62.732 63.200 -0.384 0.000 0.773 22 S HN 0.652 nan 8.310 nan 0.000 0.529 23 Y N 1.043 121.302 120.300 -0.069 0.000 2.462 23 Y HA 0.565 5.124 4.550 0.015 0.000 0.346 23 Y C 0.169 176.033 175.900 -0.061 0.000 0.976 23 Y CA -1.207 56.867 58.100 -0.043 0.000 1.044 23 Y CB 1.252 39.691 38.460 -0.035 0.000 1.230 23 Y HN -0.088 nan 8.280 nan 0.000 0.455 24 N N 3.758 122.518 118.700 0.101 0.000 2.751 24 N HA 0.269 5.018 4.740 0.015 0.000 0.234 24 N C -3.362 172.150 175.510 0.002 0.000 1.403 24 N CA -1.692 51.354 53.050 -0.007 0.000 0.747 24 N CB 1.352 39.813 38.487 -0.043 0.000 1.326 24 N HN 0.241 nan 8.380 nan 0.000 0.532 25 P HA 0.024 nan 4.420 nan 0.000 0.267 25 P C -0.641 176.656 177.300 -0.004 0.000 1.201 25 P CA -0.102 63.008 63.100 0.016 0.000 0.775 25 P CB 0.932 32.635 31.700 0.004 0.000 0.854 26 V N 4.044 123.978 119.914 0.034 0.000 2.409 26 V HA 0.336 4.465 4.120 0.015 0.000 0.290 26 V C 0.044 176.199 176.094 0.101 0.000 1.017 26 V CA -0.363 61.973 62.300 0.059 0.000 0.841 26 V CB 0.979 32.823 31.823 0.035 0.000 1.003 26 V HN 0.344 nan 8.190 nan 0.000 0.426 27 L N 6.028 127.354 121.223 0.171 0.000 2.330 27 L HA 0.748 5.097 4.340 0.015 0.000 0.271 27 L C -0.302 176.766 176.870 0.330 0.000 1.013 27 L CA -0.801 54.163 54.840 0.207 0.000 0.816 27 L CB 2.069 44.212 42.059 0.140 0.000 1.287 27 L HN 0.654 nan 8.230 nan 0.000 0.435 28 I N -0.559 120.175 120.570 0.275 0.000 3.002 28 I HA 0.719 4.898 4.170 0.015 0.000 0.310 28 I C -0.975 175.322 176.117 0.300 0.000 1.087 28 I CA -0.942 60.538 61.300 0.300 0.000 1.017 28 I CB 2.487 40.587 38.000 0.167 0.000 1.226 28 I HN 0.632 nan 8.210 nan 0.000 0.443 29 R N 3.346 124.036 120.500 0.317 0.000 2.532 29 R HA 0.702 5.051 4.340 0.015 0.000 0.297 29 R C -2.044 174.359 176.300 0.171 0.000 0.984 29 R CA -0.569 55.678 56.100 0.244 0.000 0.884 29 R CB 2.246 32.731 30.300 0.309 0.000 1.182 29 R HN 0.660 nan 8.270 nan 0.000 0.442 30 V N 5.138 125.133 119.914 0.135 0.000 2.370 30 V HA 0.380 4.509 4.120 0.015 0.000 0.283 30 V C -0.402 175.744 176.094 0.087 0.000 1.023 30 V CA -0.851 61.511 62.300 0.103 0.000 0.857 30 V CB 1.389 33.272 31.823 0.099 0.000 0.985 30 V HN 0.768 nan 8.190 nan 0.000 0.443 31 N N 2.736 121.480 118.700 0.073 0.000 2.430 31 N HA 0.659 5.408 4.740 0.015 0.000 0.298 31 N C -0.070 175.464 175.510 0.040 0.000 1.130 31 N CA -0.370 52.717 53.050 0.061 0.000 0.894 31 N CB 2.462 40.986 38.487 0.062 0.000 1.209 31 N HN 0.783 nan 8.380 nan 0.000 0.503 32 T N -3.270 111.304 114.554 0.033 0.000 2.907 32 T HA 0.246 4.605 4.350 0.015 0.000 0.290 32 T C 0.425 175.136 174.700 0.018 0.000 1.066 32 T CA -0.754 61.356 62.100 0.016 0.000 1.012 32 T CB 1.343 70.213 68.868 0.003 0.000 1.184 32 T HN 0.424 nan 8.240 nan 0.000 0.522 33 D N 0.118 120.523 120.400 0.009 0.000 2.378 33 D HA -0.054 4.594 4.640 0.015 0.000 0.227 33 D C 1.711 178.022 176.300 0.019 0.000 1.012 33 D CA 0.788 54.795 54.000 0.012 0.000 0.905 33 D CB -0.375 40.427 40.800 0.004 0.000 0.895 33 D HN 0.532 nan 8.370 nan 0.000 0.532 34 S N -1.550 114.165 115.700 0.025 0.000 2.524 34 S HA 0.357 4.835 4.470 0.015 0.000 0.216 34 S C 1.895 176.522 174.600 0.044 0.000 0.987 34 S CA 0.371 58.596 58.200 0.041 0.000 0.909 34 S CB -0.028 63.208 63.200 0.060 0.000 0.781 34 S HN 0.510 nan 8.310 nan 0.000 0.521 35 G N 0.950 109.775 108.800 0.041 0.000 2.213 35 G HA2 -0.212 3.757 3.960 0.015 0.000 0.236 35 G HA3 -0.212 3.757 3.960 0.015 0.000 0.236 35 G C -0.029 174.903 174.900 0.053 0.000 0.991 35 G CA 0.070 45.197 45.100 0.045 0.000 0.629 35 G HN 0.522 nan 8.290 nan 0.000 0.517 36 L N 1.948 123.206 121.223 0.059 0.000 2.410 36 L HA 0.526 4.875 4.340 0.015 0.000 0.273 36 L C 0.489 177.395 176.870 0.061 0.000 1.152 36 L CA 0.114 54.994 54.840 0.066 0.000 0.855 36 L CB 1.235 43.343 42.059 0.081 0.000 1.129 36 L HN 0.183 nan 8.230 nan 0.000 0.463 37 S N 0.933 116.675 115.700 0.069 0.000 2.599 37 S HA 0.814 5.293 4.470 0.015 0.000 0.294 37 S C -0.039 174.611 174.600 0.084 0.000 1.094 37 S CA -0.639 57.607 58.200 0.077 0.000 0.931 37 S CB 2.112 65.364 63.200 0.086 0.000 1.093 37 S HN 0.751 nan 8.310 nan 0.000 0.488 38 G N 0.894 109.750 108.800 0.093 0.000 2.519 38 G HA2 0.734 4.703 3.960 0.015 0.000 0.307 38 G HA3 0.734 4.703 3.960 0.015 0.000 0.307 38 G C -0.881 174.091 174.900 0.120 0.000 1.266 38 G CA -0.862 44.300 45.100 0.104 0.000 0.970 38 G HN 0.795 nan 8.290 nan 0.000 0.481 39 I N -0.463 120.180 120.570 0.122 0.000 2.603 39 I HA 0.977 5.156 4.170 0.015 0.000 0.300 39 I C 0.207 176.405 176.117 0.135 0.000 1.017 39 I CA -1.058 60.319 61.300 0.128 0.000 1.098 39 I CB 2.431 40.495 38.000 0.107 0.000 1.279 39 I HN 0.684 nan 8.210 nan 0.000 0.437 40 G N 3.078 111.963 108.800 0.141 0.000 2.766 40 G HA2 0.608 4.577 3.960 0.015 0.000 0.288 40 G HA3 0.608 4.577 3.960 0.015 0.000 0.288 40 G C -2.025 172.951 174.900 0.127 0.000 1.408 40 G CA -0.602 44.580 45.100 0.137 0.000 0.852 40 G HN 0.874 nan 8.290 nan 0.000 0.487 41 E N -0.618 119.652 120.200 0.117 0.000 2.290 41 E HA 0.491 4.850 4.350 0.015 0.000 0.274 41 E C -1.452 175.202 176.600 0.091 0.000 0.889 41 E CA -0.641 55.821 56.400 0.104 0.000 0.760 41 E CB 2.549 32.311 29.700 0.102 0.000 1.206 41 E HN 0.276 nan 8.360 nan 0.000 0.419 42 V N 3.782 123.737 119.914 0.068 0.000 2.385 42 V HA 0.357 4.486 4.120 0.015 0.000 0.269 42 V C 0.989 177.108 176.094 0.042 0.000 1.043 42 V CA 0.096 62.418 62.300 0.037 0.000 0.906 42 V CB 1.301 33.124 31.823 0.001 0.000 0.995 42 V HN 0.849 nan 8.190 nan 0.000 0.467 43 G N 5.335 114.167 108.800 0.053 0.000 3.455 43 G HA2 0.293 4.262 3.960 0.015 0.000 0.250 43 G HA3 0.293 4.262 3.960 0.015 0.000 0.250 43 G C 0.272 175.172 174.900 -0.001 0.000 1.071 43 G CA -0.101 45.047 45.100 0.080 0.000 1.812 43 G HN 0.675 nan 8.290 nan 0.000 0.643 44 L N 0.643 121.842 121.223 -0.040 0.000 3.168 44 L HA 0.267 4.615 4.340 0.015 0.000 0.277 44 L C 1.862 178.671 176.870 -0.102 0.000 1.308 44 L CA -0.429 54.332 54.840 -0.132 0.000 0.976 44 L CB 0.899 42.891 42.059 -0.112 0.000 1.383 44 L HN 0.300 nan 8.230 nan 0.000 0.572 45 A N 0.040 122.858 122.820 -0.005 0.000 2.119 45 A HA 0.013 4.341 4.320 0.015 0.000 0.217 45 A C 0.583 178.264 177.584 0.162 0.000 1.153 45 A CA 0.965 53.083 52.037 0.134 0.000 0.692 45 A CB -0.268 18.898 19.000 0.277 0.000 0.799 45 A HN 0.533 nan 8.150 nan 0.000 0.458 46 Y N -4.696 115.600 120.300 -0.007 0.000 2.638 46 Y HA 0.617 5.175 4.550 0.014 0.000 0.339 46 Y C 0.645 176.484 175.900 -0.101 0.000 1.084 46 Y CA -1.344 56.641 58.100 -0.192 0.000 1.068 46 Y CB 0.291 38.642 38.460 -0.183 0.000 1.294 46 Y HN 0.808 nan 8.280 nan 0.000 0.480 47 G N 0.430 109.177 108.800 -0.089 0.000 2.692 47 G HA2 0.158 4.127 3.960 0.015 0.000 0.248 47 G HA3 0.158 4.127 3.960 0.015 0.000 0.248 47 G C -0.525 174.295 174.900 -0.133 0.000 1.340 47 G CA -0.277 44.788 45.100 -0.058 0.000 0.896 47 G HN 1.728 nan 8.290 nan 0.000 0.570 48 A N -0.131 122.656 122.820 -0.054 0.000 2.316 48 A HA 0.780 5.109 4.320 0.015 0.000 0.311 48 A C 1.192 178.729 177.584 -0.077 0.000 1.339 48 A CA 1.005 53.000 52.037 -0.071 0.000 0.960 48 A CB 0.095 19.074 19.000 -0.034 0.000 1.152 48 A HN 2.637 nan 8.150 nan 0.000 0.547 49 G N 0.719 109.463 108.800 -0.093 0.000 4.276 49 G HA2 0.253 4.221 3.960 0.015 0.000 0.178 49 G HA3 0.253 4.221 3.960 0.015 0.000 0.178 49 G C 1.142 175.989 174.900 -0.088 0.000 0.785 49 G CA 0.687 45.730 45.100 -0.095 0.000 0.853 49 G HN 1.202 nan 8.290 nan 0.000 0.428 50 A N 1.436 124.206 122.820 -0.082 0.000 1.892 50 A HA -0.003 4.326 4.320 0.015 0.000 0.218 50 A C 2.242 179.798 177.584 -0.047 0.000 1.188 50 A CA 2.282 54.282 52.037 -0.061 0.000 0.631 50 A CB -0.292 18.675 19.000 -0.055 0.000 0.822 50 A HN 0.192 nan 8.150 nan 0.000 0.447 51 K N -0.097 120.276 120.400 -0.046 0.000 2.155 51 K HA 0.100 4.429 4.320 0.015 0.000 0.203 51 K C 2.151 178.720 176.600 -0.051 0.000 1.052 51 K CA 1.205 57.473 56.287 -0.031 0.000 0.948 51 K CB -0.998 31.487 32.500 -0.025 0.000 0.728 51 K HN 0.464 nan 8.250 nan 0.000 0.448 52 A N 1.067 123.844 122.820 -0.071 0.000 1.933 52 A HA -0.064 4.265 4.320 0.015 0.000 0.218 52 A C 2.467 179.989 177.584 -0.103 0.000 1.175 52 A CA 2.002 53.983 52.037 -0.093 0.000 0.628 52 A CB -1.062 17.877 19.000 -0.101 0.000 0.814 52 A HN 0.357 nan 8.150 nan 0.000 0.444 53 G N -0.538 108.208 108.800 -0.090 0.000 2.418 53 G HA2 -0.094 3.874 3.960 0.015 0.000 0.217 53 G HA3 -0.094 3.874 3.960 0.015 0.000 0.217 53 G C 1.504 176.359 174.900 -0.074 0.000 1.158 53 G CA 1.189 46.236 45.100 -0.088 0.000 0.771 53 G HN 0.309 nan 8.290 nan 0.000 0.545 54 V N 1.643 121.531 119.914 -0.043 0.000 2.287 54 V HA -0.111 4.018 4.120 0.015 0.000 0.248 54 V C 3.156 179.191 176.094 -0.098 0.000 1.053 54 V CA 2.116 64.405 62.300 -0.019 0.000 1.027 54 V CB -1.132 30.727 31.823 0.060 0.000 0.646 54 V HN 0.436 nan 8.190 nan 0.000 0.447 55 G N -0.308 108.419 108.800 -0.123 0.000 2.440 55 G HA2 -0.279 3.690 3.960 0.015 0.000 0.218 55 G HA3 -0.279 3.690 3.960 0.015 0.000 0.218 55 G C 1.582 176.370 174.900 -0.185 0.000 1.154 55 G CA 1.076 46.068 45.100 -0.179 0.000 0.767 55 G HN 0.467 nan 8.290 nan 0.000 0.552 56 I N 0.938 121.400 120.570 -0.180 0.000 2.454 56 I HA -0.089 4.089 4.170 0.015 0.000 0.254 56 I C 2.224 178.193 176.117 -0.247 0.000 1.156 56 I CA 0.621 61.782 61.300 -0.232 0.000 1.433 56 I CB 0.010 37.840 38.000 -0.285 0.000 1.082 56 I HN 0.056 nan 8.210 nan 0.000 0.432 57 I N 0.168 120.624 120.570 -0.189 0.000 2.353 57 I HA -0.180 3.999 4.170 0.015 0.000 0.248 57 I C 2.494 178.528 176.117 -0.139 0.000 1.119 57 I CA 1.155 62.364 61.300 -0.152 0.000 1.417 57 I CB -1.393 36.559 38.000 -0.080 0.000 1.078 57 I HN 0.268 nan 8.210 nan 0.000 0.421 58 R N 0.756 121.148 120.500 -0.181 0.000 2.105 58 R HA -0.173 4.176 4.340 0.015 0.000 0.239 58 R C 1.757 177.977 176.300 -0.133 0.000 1.135 58 R CA 1.443 57.423 56.100 -0.200 0.000 0.967 58 R CB -0.208 29.885 30.300 -0.345 0.000 0.861 58 R HN 0.424 nan 8.270 nan 0.000 0.442 59 D N 0.371 120.690 120.400 -0.136 0.000 2.137 59 D HA -0.065 4.583 4.640 0.015 0.000 0.202 59 D C 1.971 178.242 176.300 -0.049 0.000 0.970 59 D CA 1.043 54.995 54.000 -0.080 0.000 0.837 59 D CB 0.097 40.848 40.800 -0.081 0.000 0.981 59 D HN 0.206 nan 8.370 nan 0.000 0.475 60 L N 0.561 121.702 121.223 -0.137 0.000 2.202 60 L HA 0.117 4.465 4.340 0.015 0.000 0.205 60 L C 2.568 179.489 176.870 0.084 0.000 1.083 60 L CA 0.467 55.228 54.840 -0.131 0.000 0.790 60 L CB -0.325 41.369 42.059 -0.608 0.000 0.942 60 L HN -0.095 nan 8.230 nan 0.000 0.452 61 A N 1.199 124.034 122.820 0.024 0.000 1.892 61 A HA -0.163 4.166 4.320 0.015 0.000 0.218 61 A C -0.158 177.482 177.584 0.093 0.000 1.188 61 A CA 1.949 54.032 52.037 0.077 0.000 0.631 61 A CB -1.881 17.135 19.000 0.027 0.000 0.822 61 A HN 0.269 nan 8.150 nan 0.000 0.447 62 P HA -0.099 nan 4.420 nan 0.000 0.221 62 P C 1.129 178.475 177.300 0.076 0.000 1.145 62 P CA 0.774 63.909 63.100 0.059 0.000 0.795 62 P CB -0.155 31.573 31.700 0.047 0.000 0.775 63 L N -1.177 120.131 121.223 0.142 0.000 2.376 63 L HA 0.017 4.366 4.340 0.015 0.000 0.219 63 L C 1.988 178.853 176.870 -0.009 0.000 1.133 63 L CA 0.982 55.904 54.840 0.136 0.000 0.816 63 L CB -0.576 41.700 42.059 0.362 0.000 0.933 63 L HN 0.065 nan 8.230 nan 0.000 0.449 64 I N -5.555 115.034 120.570 0.033 0.000 4.240 64 I HA 0.188 4.367 4.170 0.015 0.000 0.331 64 I C 0.482 176.585 176.117 -0.023 0.000 1.381 64 I CA -0.354 60.919 61.300 -0.045 0.000 1.136 64 I CB 0.463 38.451 38.000 -0.021 0.000 1.137 64 I HN -0.298 nan 8.210 nan 0.000 0.411 65 V N 4.110 124.028 119.914 0.006 0.000 2.584 65 V HA 0.245 4.374 4.120 0.015 0.000 0.303 65 V C 1.548 177.628 176.094 -0.024 0.000 1.035 65 V CA 1.577 63.877 62.300 -0.000 0.000 1.172 65 V CB -0.194 31.636 31.823 0.011 0.000 0.896 65 V HN 0.810 nan 8.190 nan 0.000 0.486 66 G N 3.465 112.249 108.800 -0.027 0.000 2.213 66 G HA2 -0.164 3.805 3.960 0.015 0.000 0.236 66 G HA3 -0.164 3.805 3.960 0.015 0.000 0.236 66 G C 0.089 174.955 174.900 -0.057 0.000 0.991 66 G CA -0.004 45.073 45.100 -0.037 0.000 0.629 66 G HN 0.611 nan 8.290 nan 0.000 0.517 67 E N 0.791 120.948 120.200 -0.072 0.000 2.280 67 E HA 0.427 4.785 4.350 0.015 0.000 0.264 67 E C -0.633 175.915 176.600 -0.086 0.000 1.064 67 E CA -0.696 55.647 56.400 -0.096 0.000 0.900 67 E CB 0.961 30.576 29.700 -0.141 0.000 1.123 67 E HN 0.203 nan 8.360 nan 0.000 0.418 68 D N 2.100 122.442 120.400 -0.097 0.000 2.325 68 D HA 0.071 4.720 4.640 0.015 0.000 0.251 68 D C -1.581 174.652 176.300 -0.112 0.000 1.196 68 D CA -2.003 51.934 54.000 -0.105 0.000 0.866 68 D CB 0.969 41.706 40.800 -0.106 0.000 1.101 68 D HN 0.007 nan 8.370 nan 0.000 0.476 69 P HA -0.055 nan 4.420 nan 0.000 0.229 69 P C 1.576 178.794 177.300 -0.137 0.000 1.160 69 P CA 0.392 63.433 63.100 -0.100 0.000 0.777 69 P CB 0.407 32.056 31.700 -0.084 0.000 0.814 70 L N -0.612 120.501 121.223 -0.182 0.000 2.376 70 L HA -0.005 4.344 4.340 0.015 0.000 0.219 70 L C 0.703 177.472 176.870 -0.169 0.000 1.133 70 L CA 0.670 55.384 54.840 -0.211 0.000 0.816 70 L CB -0.778 41.129 42.059 -0.254 0.000 0.933 70 L HN -0.051 nan 8.230 nan 0.000 0.449 71 N N 0.889 119.514 118.700 -0.126 0.000 3.245 71 N HA 0.169 4.918 4.740 0.015 0.000 0.296 71 N C 1.170 176.645 175.510 -0.058 0.000 1.254 71 N CA 0.127 53.123 53.050 -0.089 0.000 1.190 71 N CB 0.541 38.985 38.487 -0.072 0.000 1.460 71 N HN 0.306 nan 8.380 nan 0.000 0.538 72 I N -0.030 120.488 120.570 -0.086 0.000 2.202 72 I HA -0.203 3.976 4.170 0.015 0.000 0.242 72 I C 2.039 178.222 176.117 0.110 0.000 1.091 72 I CA 0.956 62.242 61.300 -0.023 0.000 1.368 72 I CB 0.087 37.980 38.000 -0.179 0.000 1.058 72 I HN 0.238 nan 8.210 nan 0.000 0.410 73 E N 1.127 121.369 120.200 0.069 0.000 2.077 73 E HA -0.270 4.088 4.350 0.015 0.000 0.193 73 E C 2.114 178.828 176.600 0.190 0.000 0.989 73 E CA 1.204 57.681 56.400 0.129 0.000 0.800 73 E CB -0.221 29.512 29.700 0.055 0.000 0.746 73 E HN 0.428 nan 8.360 nan 0.000 0.452 74 K N 0.769 121.236 120.400 0.112 0.000 2.057 74 K HA -0.122 4.206 4.320 0.015 0.000 0.207 74 K C 2.263 178.941 176.600 0.129 0.000 1.049 74 K CA 0.954 57.308 56.287 0.111 0.000 0.931 74 K CB -0.103 32.418 32.500 0.035 0.000 0.714 74 K HN 0.037 nan 8.250 nan 0.000 0.440 75 I N -0.509 120.103 120.570 0.070 0.000 2.202 75 I HA -0.267 3.911 4.170 0.015 0.000 0.242 75 I C 2.184 178.337 176.117 0.060 0.000 1.091 75 I CA 1.232 62.502 61.300 -0.051 0.000 1.368 75 I CB -0.347 37.601 38.000 -0.087 0.000 1.058 75 I HN 0.395 nan 8.210 nan 0.000 0.410 76 W N 2.026 123.408 121.300 0.137 0.000 2.317 76 W HA -0.319 4.350 4.660 0.013 0.000 0.318 76 W C 2.642 179.362 176.519 0.335 0.000 1.227 76 W CA 2.241 59.768 57.345 0.303 0.000 1.269 76 W CB -0.040 29.580 29.460 0.267 0.000 1.155 76 W HN 0.090 nan 8.180 nan 0.000 0.484 77 E N -0.553 120.030 120.200 0.637 0.000 2.110 77 E HA -0.267 4.092 4.350 0.015 0.000 0.193 77 E C 1.966 178.794 176.600 0.379 0.000 0.988 77 E CA 1.692 58.417 56.400 0.543 0.000 0.804 77 E CB -0.911 29.022 29.700 0.389 0.000 0.745 77 E HN 0.347 nan 8.360 nan 0.000 0.458 78 F N -0.391 119.635 119.950 0.127 0.000 2.146 78 F HA -0.125 4.412 4.527 0.016 0.000 0.298 78 F C 1.541 177.404 175.800 0.105 0.000 1.096 78 F CA 1.220 59.240 58.000 0.034 0.000 1.275 78 F CB -0.209 38.721 39.000 -0.118 0.000 1.008 78 F HN 0.029 nan 8.300 nan 0.000 0.480 79 F N -0.466 119.627 119.950 0.239 0.000 2.171 79 F HA -0.150 4.386 4.527 0.014 0.000 0.300 79 F C 2.257 178.099 175.800 0.069 0.000 1.090 79 F CA 1.072 59.156 58.000 0.140 0.000 1.293 79 F CB -1.570 37.484 39.000 0.089 0.000 1.013 79 F HN 0.081 nan 8.300 nan 0.000 0.486 80 F N 0.786 120.760 119.950 0.040 0.000 2.134 80 F HA -0.160 4.375 4.527 0.013 0.000 0.299 80 F C 2.397 178.123 175.800 -0.124 0.000 1.097 80 F CA 1.673 59.632 58.000 -0.068 0.000 1.264 80 F CB -0.113 38.880 39.000 -0.012 0.000 1.001 80 F HN -0.256 nan 8.300 nan 0.000 0.479 81 R N -0.270 120.200 120.500 -0.051 0.000 2.156 81 R HA 0.124 4.473 4.340 0.015 0.000 0.207 81 R C 0.860 176.957 176.300 -0.339 0.000 1.040 81 R CA 0.595 56.584 56.100 -0.185 0.000 1.013 81 R CB -0.157 30.144 30.300 0.002 0.000 0.931 81 R HN 0.161 nan 8.270 nan 0.000 0.465 82 K N 0.596 120.713 120.400 -0.471 0.000 2.564 82 K HA 0.164 4.493 4.320 0.015 0.000 0.205 82 K C 0.726 177.060 176.600 -0.443 0.000 1.053 82 K CA 0.223 56.159 56.287 -0.585 0.000 1.072 82 K CB 1.225 33.118 32.500 -1.012 0.000 0.822 82 K HN 0.161 nan 8.250 nan 0.000 0.497 83 T N -3.556 110.830 114.554 -0.280 0.000 3.040 83 T HA 0.183 4.541 4.350 0.015 0.000 0.266 83 T C 1.027 175.629 174.700 -0.164 0.000 1.005 83 T CA -0.380 61.678 62.100 -0.069 0.000 0.906 83 T CB -0.292 68.697 68.868 0.202 0.000 1.082 83 T HN 0.094 nan 8.240 nan 0.000 0.531 84 F N 0.650 120.285 119.950 -0.524 0.000 2.560 84 F HA -0.378 4.159 4.527 0.016 0.000 0.695 84 F C 0.690 175.925 175.800 -0.943 0.000 0.486 84 F CA 2.152 59.654 58.000 -0.830 0.000 0.722 84 F CB -1.307 36.998 39.000 -1.157 0.000 1.608 84 F HN 0.357 nan 8.300 nan 0.000 0.266 85 W N 0.522 121.611 121.300 -0.352 0.000 2.800 85 W HA 0.250 4.918 4.660 0.014 0.000 0.249 85 W C 2.263 178.034 176.519 -1.247 0.000 1.294 85 W CA 0.712 57.644 57.345 -0.689 0.000 1.402 85 W CB -0.935 28.187 29.460 -0.563 0.000 1.126 85 W HN 0.362 nan 8.180 nan 0.000 0.652 86 G N 0.428 108.540 108.800 -1.145 0.000 2.471 86 G HA2 -0.185 3.784 3.960 0.015 0.000 0.219 86 G HA3 -0.185 3.784 3.960 0.015 0.000 0.219 86 G C 1.348 175.744 174.900 -0.840 0.000 1.125 86 G CA 0.476 45.006 45.100 -0.951 0.000 0.775 86 G HN 0.217 nan 8.290 nan 0.000 0.548 87 M N 0.729 119.789 119.600 -0.900 0.000 2.453 87 M HA 0.260 4.749 4.480 0.015 0.000 0.239 87 M C 1.064 177.066 176.300 -0.497 0.000 1.151 87 M CA 0.161 54.931 55.300 -0.883 0.000 0.989 87 M CB 0.999 33.078 32.600 -0.869 0.000 1.548 87 M HN 0.188 nan 8.290 nan 0.000 0.479 88 G N -0.098 108.484 108.800 -0.362 0.000 4.677 88 G HA2 0.429 4.398 3.960 0.015 0.000 0.225 88 G HA3 0.429 4.398 3.960 0.015 0.000 0.225 88 G C 0.069 174.898 174.900 -0.118 0.000 0.876 88 G CA -0.445 44.571 45.100 -0.140 0.000 0.652 88 G HN 0.399 nan 8.290 nan 0.000 0.481 89 G N 0.227 108.884 108.800 -0.239 0.000 3.152 89 G HA2 0.801 4.770 3.960 0.015 0.000 0.157 89 G HA3 0.801 4.770 3.960 0.015 0.000 0.157 89 G C 0.671 175.416 174.900 -0.259 0.000 1.786 89 G CA 0.141 44.917 45.100 -0.541 0.000 1.055 89 G HN 1.526 nan 8.290 nan 0.000 0.528 90 G N -1.397 107.186 108.800 -0.361 0.000 2.350 90 G HA2 0.168 4.137 3.960 0.015 0.000 0.276 90 G HA3 0.168 4.137 3.960 0.015 0.000 0.276 90 G C 0.690 175.441 174.900 -0.248 0.000 1.313 90 G CA 0.690 45.790 45.100 -0.001 0.000 0.903 90 G HN 0.865 nan 8.290 nan 0.000 0.490 91 N N -0.158 118.336 118.700 -0.343 0.000 2.069 91 N HA -0.157 4.592 4.740 0.015 0.000 0.191 91 N C 2.110 177.412 175.510 -0.347 0.000 1.031 91 N CA 2.796 55.470 53.050 -0.628 0.000 0.852 91 N CB -0.632 37.678 38.487 -0.295 0.000 1.018 91 N HN 0.482 nan 8.380 nan 0.000 0.423 92 V N 0.307 120.088 119.914 -0.222 0.000 2.323 92 V HA -0.110 4.019 4.120 0.015 0.000 0.244 92 V C 2.240 178.213 176.094 -0.203 0.000 1.041 92 V CA 1.357 63.547 62.300 -0.184 0.000 1.025 92 V CB -0.953 30.778 31.823 -0.153 0.000 0.656 92 V HN 0.130 nan 8.190 nan 0.000 0.451 93 F N -0.066 119.674 119.950 -0.349 0.000 2.102 93 F HA -0.209 4.327 4.527 0.015 0.000 0.298 93 F C 2.287 177.895 175.800 -0.320 0.000 1.105 93 F CA 1.815 59.581 58.000 -0.391 0.000 1.239 93 F CB -0.211 38.478 39.000 -0.519 0.000 0.991 93 F HN 0.149 nan 8.300 nan 0.000 0.474 94 Y N -0.115 120.216 120.300 0.053 0.000 2.373 94 Y HA 0.050 4.608 4.550 0.015 0.000 0.293 94 Y C 2.447 178.316 175.900 -0.052 0.000 1.129 94 Y CA 0.405 58.531 58.100 0.044 0.000 1.226 94 Y CB -1.521 37.012 38.460 0.122 0.000 1.000 94 Y HN 0.124 nan 8.280 nan 0.000 0.549 95 A N 0.186 122.997 122.820 -0.014 0.000 1.933 95 A HA -0.099 4.229 4.320 0.015 0.000 0.218 95 A C 2.628 180.166 177.584 -0.078 0.000 1.175 95 A CA 1.771 53.789 52.037 -0.032 0.000 0.628 95 A CB -1.358 17.592 19.000 -0.083 0.000 0.814 95 A HN 0.445 nan 8.150 nan 0.000 0.444 96 G N -0.666 108.002 108.800 -0.219 0.000 2.404 96 G HA2 -0.208 3.761 3.960 0.015 0.000 0.215 96 G HA3 -0.208 3.761 3.960 0.015 0.000 0.215 96 G C 1.647 176.361 174.900 -0.310 0.000 1.174 96 G CA 1.123 46.034 45.100 -0.314 0.000 0.780 96 G HN 0.450 nan 8.290 nan 0.000 0.537 97 M N 1.021 120.404 119.600 -0.362 0.000 2.106 97 M HA -0.121 4.368 4.480 0.015 0.000 0.259 97 M C 2.923 179.285 176.300 0.105 0.000 1.068 97 M CA 1.648 56.836 55.300 -0.186 0.000 1.100 97 M CB -0.324 32.207 32.600 -0.116 0.000 1.351 97 M HN 0.210 nan 8.290 nan 0.000 0.404 98 S N 0.629 116.421 115.700 0.154 0.000 2.359 98 S HA -0.145 4.333 4.470 0.015 0.000 0.224 98 S C 2.118 176.829 174.600 0.186 0.000 1.035 98 S CA 1.461 59.798 58.200 0.229 0.000 1.018 98 S CB -0.526 62.796 63.200 0.203 0.000 0.876 98 S HN 0.590 nan 8.310 nan 0.000 0.448 99 A N 1.321 124.208 122.820 0.112 0.000 1.902 99 A HA -0.051 4.278 4.320 0.015 0.000 0.217 99 A C 2.118 179.790 177.584 0.146 0.000 1.181 99 A CA 1.281 53.385 52.037 0.112 0.000 0.623 99 A CB -0.741 18.299 19.000 0.066 0.000 0.818 99 A HN 0.476 nan 8.150 nan 0.000 0.443 100 I N -0.472 120.182 120.570 0.140 0.000 2.179 100 I HA -0.255 3.924 4.170 0.015 0.000 0.242 100 I C 2.297 178.574 176.117 0.267 0.000 1.088 100 I CA 1.941 63.359 61.300 0.196 0.000 1.357 100 I CB -0.408 37.732 38.000 0.233 0.000 1.051 100 I HN 0.448 nan 8.210 nan 0.000 0.409 101 D N 1.189 121.789 120.400 0.334 0.000 2.104 101 D HA -0.200 4.449 4.640 0.015 0.000 0.194 101 D C 2.161 178.732 176.300 0.452 0.000 0.994 101 D CA 1.457 55.724 54.000 0.444 0.000 0.830 101 D CB -0.006 41.129 40.800 0.558 0.000 0.959 101 D HN 0.272 nan 8.370 nan 0.000 0.452 102 I N 0.404 121.168 120.570 0.324 0.000 2.226 102 I HA -0.241 3.937 4.170 0.015 0.000 0.245 102 I C 2.465 178.737 176.117 0.259 0.000 1.100 102 I CA 1.050 62.507 61.300 0.262 0.000 1.374 102 I CB -0.305 37.798 38.000 0.172 0.000 1.057 102 I HN 0.090 nan 8.210 nan 0.000 0.413 103 A N 0.794 123.744 122.820 0.217 0.000 1.933 103 A HA -0.153 4.176 4.320 0.015 0.000 0.218 103 A C 2.283 179.969 177.584 0.171 0.000 1.175 103 A CA 1.368 53.512 52.037 0.179 0.000 0.628 103 A CB -0.770 18.324 19.000 0.157 0.000 0.814 103 A HN 0.398 nan 8.150 nan 0.000 0.444 104 L N -2.852 118.486 121.223 0.192 0.000 2.056 104 L HA -0.192 4.157 4.340 0.015 0.000 0.207 104 L C 2.563 179.477 176.870 0.073 0.000 1.078 104 L CA 1.201 56.105 54.840 0.107 0.000 0.749 104 L CB -0.574 41.538 42.059 0.088 0.000 0.901 104 L HN 0.567 nan 8.230 nan 0.000 0.433 105 W N 0.708 122.039 121.300 0.052 0.000 2.363 105 W HA -0.202 4.467 4.660 0.014 0.000 0.296 105 W C 2.399 178.913 176.519 -0.009 0.000 1.212 105 W CA 1.384 58.739 57.345 0.018 0.000 1.260 105 W CB -0.348 29.120 29.460 0.014 0.000 1.131 105 W HN 0.211 nan 8.180 nan 0.000 0.530 106 D N 0.249 120.784 120.400 0.225 0.000 2.092 106 D HA -0.192 4.457 4.640 0.015 0.000 0.193 106 D C 1.980 178.333 176.300 0.088 0.000 0.994 106 D CA 1.627 55.702 54.000 0.124 0.000 0.828 106 D CB -0.426 40.446 40.800 0.120 0.000 0.963 106 D HN 0.087 nan 8.370 nan 0.000 0.450 107 I N 0.200 120.817 120.570 0.078 0.000 2.151 107 I HA -0.276 3.903 4.170 0.015 0.000 0.243 107 I C 2.547 178.690 176.117 0.044 0.000 1.080 107 I CA 1.260 62.590 61.300 0.050 0.000 1.339 107 I CB -0.244 37.767 38.000 0.018 0.000 1.039 107 I HN 0.045 nan 8.210 nan 0.000 0.409 108 K N 0.875 121.272 120.400 -0.005 0.000 2.097 108 K HA -0.129 4.200 4.320 0.015 0.000 0.205 108 K C 2.132 178.762 176.600 0.050 0.000 1.050 108 K CA 1.435 57.712 56.287 -0.017 0.000 0.938 108 K CB -0.337 32.053 32.500 -0.183 0.000 0.718 108 K HN 0.376 nan 8.250 nan 0.000 0.442 109 G N 1.327 110.150 108.800 0.039 0.000 2.446 109 G HA2 -0.262 3.707 3.960 0.015 0.000 0.217 109 G HA3 -0.262 3.707 3.960 0.015 0.000 0.217 109 G C 1.297 176.211 174.900 0.024 0.000 1.168 109 G CA 0.876 45.987 45.100 0.018 0.000 0.771 109 G HN 0.284 nan 8.290 nan 0.000 0.551 110 K N -0.837 119.594 120.400 0.051 0.000 2.057 110 K HA -0.095 4.233 4.320 0.015 0.000 0.207 110 K C 2.209 178.856 176.600 0.079 0.000 1.049 110 K CA 1.208 57.529 56.287 0.057 0.000 0.931 110 K CB -0.363 32.179 32.500 0.070 0.000 0.714 110 K HN 0.369 nan 8.250 nan 0.000 0.440 111 Y N 1.480 121.767 120.300 -0.022 0.000 2.165 111 Y HA -0.174 4.385 4.550 0.015 0.000 0.286 111 Y C 1.538 177.420 175.900 -0.031 0.000 1.155 111 Y CA 1.473 59.558 58.100 -0.026 0.000 1.164 111 Y CB -0.010 38.428 38.460 -0.037 0.000 0.978 111 Y HN -0.051 nan 8.280 nan 0.000 0.513 112 L N -0.912 120.301 121.223 -0.017 0.000 2.592 112 L HA 0.240 4.589 4.340 0.015 0.000 0.227 112 L C 1.574 178.391 176.870 -0.089 0.000 1.127 112 L CA 0.551 55.332 54.840 -0.099 0.000 0.884 112 L CB -0.448 41.601 42.059 -0.018 0.000 1.065 112 L HN 0.418 nan 8.230 nan 0.000 0.457 113 G N 1.331 110.093 108.800 -0.063 0.000 2.176 113 G HA2 -0.228 3.741 3.960 0.015 0.000 0.252 113 G HA3 -0.228 3.741 3.960 0.015 0.000 0.252 113 G C 0.063 174.930 174.900 -0.054 0.000 1.024 113 G CA 0.300 45.367 45.100 -0.055 0.000 0.755 113 G HN 0.292 nan 8.290 nan 0.000 0.507 114 V N -3.809 116.066 119.914 -0.065 0.000 3.007 114 V HA 0.937 5.066 4.120 0.015 0.000 0.311 114 V C -2.303 173.703 176.094 -0.147 0.000 1.120 114 V CA -2.641 59.594 62.300 -0.107 0.000 0.980 114 V CB 2.366 34.114 31.823 -0.125 0.000 1.033 114 V HN 0.082 nan 8.190 nan 0.000 0.429 115 P HA 0.129 nan 4.420 nan 0.000 0.269 115 P C 1.057 178.121 177.300 -0.395 0.000 1.209 115 P CA 0.181 63.115 63.100 -0.276 0.000 0.776 115 P CB 1.245 32.764 31.700 -0.303 0.000 0.876 116 V N 2.473 122.068 119.914 -0.531 0.000 2.392 116 V HA -0.287 3.842 4.120 0.015 0.000 0.249 116 V C 2.369 178.391 176.094 -0.120 0.000 1.059 116 V CA 2.377 64.478 62.300 -0.333 0.000 1.051 116 V CB -1.850 29.692 31.823 -0.468 0.000 0.658 116 V HN 0.621 nan 8.190 nan 0.000 0.455 117 Y N 0.360 120.703 120.300 0.071 0.000 2.241 117 Y HA -0.240 4.319 4.550 0.014 0.000 0.286 117 Y C 2.339 178.287 175.900 0.079 0.000 1.166 117 Y CA 1.462 59.638 58.100 0.126 0.000 1.203 117 Y CB -0.946 37.615 38.460 0.169 0.000 0.977 117 Y HN 0.174 nan 8.280 nan 0.000 0.529 118 Q N 0.951 120.547 119.800 -0.339 0.000 2.124 118 Q HA -0.074 4.274 4.340 0.015 0.000 0.202 118 Q C 2.287 178.300 176.000 0.023 0.000 0.977 118 Q CA 1.668 57.386 55.803 -0.142 0.000 0.850 118 Q CB -0.330 28.250 28.738 -0.262 0.000 0.901 118 Q HN 0.663 nan 8.270 nan 0.000 0.429 119 L N -0.058 121.205 121.223 0.066 0.000 2.465 119 L HA -0.054 4.294 4.340 0.015 0.000 0.224 119 L C 1.839 178.895 176.870 0.309 0.000 1.145 119 L CA 0.327 55.287 54.840 0.201 0.000 0.834 119 L CB -0.163 42.073 42.059 0.296 0.000 0.944 119 L HN 0.109 nan 8.230 nan 0.000 0.451 120 L N -0.620 120.728 121.223 0.209 0.000 2.607 120 L HA 0.237 4.586 4.340 0.015 0.000 0.228 120 L C 1.276 178.211 176.870 0.108 0.000 1.123 120 L CA 0.533 55.448 54.840 0.125 0.000 0.890 120 L CB 0.237 42.299 42.059 0.005 0.000 1.103 120 L HN 0.413 nan 8.230 nan 0.000 0.468 121 G N -1.267 107.606 108.800 0.121 0.000 2.273 121 G HA2 0.085 4.054 3.960 0.015 0.000 0.162 121 G HA3 0.085 4.054 3.960 0.015 0.000 0.162 121 G C 0.493 175.462 174.900 0.115 0.000 1.006 121 G CA -0.350 44.809 45.100 0.098 0.000 0.704 121 G HN 0.680 nan 8.290 nan 0.000 0.487 122 G N -0.436 108.473 108.800 0.182 0.000 2.549 122 G HA2 0.225 4.194 3.960 0.015 0.000 0.404 122 G HA3 0.225 4.194 3.960 0.015 0.000 0.404 122 G C -0.346 174.712 174.900 0.264 0.000 1.292 122 G CA 0.215 45.461 45.100 0.244 0.000 0.935 122 G HN 1.029 nan 8.290 nan 0.000 0.512 123 K N 0.446 120.950 120.400 0.174 0.000 2.183 123 K HA 0.520 4.849 4.320 0.015 0.000 0.272 123 K C 1.360 177.926 176.600 -0.057 0.000 1.113 123 K CA 0.460 56.698 56.287 -0.082 0.000 0.949 123 K CB -0.186 32.223 32.500 -0.152 0.000 1.365 123 K HN 0.473 nan 8.250 nan 0.000 0.420 124 T N 1.833 116.352 114.554 -0.058 0.000 2.894 124 T HA 0.024 4.383 4.350 0.015 0.000 0.258 124 T C 0.254 174.922 174.700 -0.054 0.000 1.043 124 T CA 0.692 62.774 62.100 -0.030 0.000 1.141 124 T CB 0.085 68.952 68.868 -0.001 0.000 0.873 124 T HN 0.485 nan 8.240 nan 0.000 0.449 125 N N 1.793 120.425 118.700 -0.114 0.000 2.479 125 N HA 0.249 4.998 4.740 0.015 0.000 0.261 125 N C 0.301 175.697 175.510 -0.188 0.000 0.979 125 N CA -0.184 52.792 53.050 -0.124 0.000 0.930 125 N CB 2.000 40.392 38.487 -0.158 0.000 1.172 125 N HN 0.292 nan 8.380 nan 0.000 0.499 126 E N 1.250 121.363 120.200 -0.144 0.000 2.150 126 E HA -0.112 4.247 4.350 0.015 0.000 0.193 126 E C 0.046 176.546 176.600 -0.166 0.000 0.985 126 E CA 1.205 57.509 56.400 -0.160 0.000 0.814 126 E CB 0.334 29.962 29.700 -0.120 0.000 0.752 126 E HN 0.583 nan 8.360 nan 0.000 0.466 127 K N -0.575 119.737 120.400 -0.147 0.000 2.533 127 K HA 0.531 4.860 4.320 0.015 0.000 0.272 127 K C -1.213 175.383 176.600 -0.008 0.000 0.985 127 K CA -0.737 55.486 56.287 -0.108 0.000 0.876 127 K CB 1.415 33.790 32.500 -0.207 0.000 1.452 127 K HN -0.156 nan 8.250 nan 0.000 0.439 128 L N 1.649 122.956 121.223 0.139 0.000 2.406 128 L HA 0.476 4.825 4.340 0.015 0.000 0.270 128 L C -0.185 176.974 176.870 0.482 0.000 0.982 128 L CA -0.914 54.022 54.840 0.161 0.000 0.843 128 L CB 1.830 43.757 42.059 -0.221 0.000 1.225 128 L HN 0.657 nan 8.230 nan 0.000 0.412 129 R N 1.691 122.541 120.500 0.583 0.000 2.583 129 R HA 0.207 4.556 4.340 0.015 0.000 0.274 129 R C -0.781 175.697 176.300 0.297 0.000 0.998 129 R CA 0.599 56.833 56.100 0.224 0.000 1.081 129 R CB 0.536 30.956 30.300 0.199 0.000 0.940 129 R HN 0.561 nan 8.270 nan 0.000 0.413 130 T N 5.119 119.757 114.554 0.140 0.000 2.876 130 T HA 0.341 4.700 4.350 0.015 0.000 0.289 130 T C -1.301 173.581 174.700 0.305 0.000 1.014 130 T CA -0.559 61.713 62.100 0.287 0.000 0.986 130 T CB 0.912 69.965 68.868 0.308 0.000 1.021 130 T HN 0.521 nan 8.240 nan 0.000 0.458 131 Y N 0.455 120.880 120.300 0.208 0.000 2.487 131 Y HA 0.837 5.395 4.550 0.015 0.000 0.337 131 Y C -0.234 175.545 175.900 -0.202 0.000 1.076 131 Y CA -1.901 56.206 58.100 0.011 0.000 1.115 131 Y CB 0.795 39.226 38.460 -0.048 0.000 1.235 131 Y HN 0.685 nan 8.280 nan 0.000 0.468 132 A N 2.528 125.040 122.820 -0.513 0.000 2.347 132 A HA 0.467 4.796 4.320 0.015 0.000 0.287 132 A C -0.062 177.306 177.584 -0.360 0.000 1.199 132 A CA -0.340 51.036 52.037 -1.102 0.000 0.851 132 A CB -0.229 17.413 19.000 -2.265 0.000 1.118 132 A HN 0.737 nan 8.150 nan 0.000 0.525 133 S N 2.322 117.990 115.700 -0.054 0.000 2.462 133 S HA 0.473 4.952 4.470 0.015 0.000 0.294 133 S C -0.386 174.293 174.600 0.133 0.000 1.144 133 S CA -0.273 58.047 58.200 0.201 0.000 1.088 133 S CB 0.181 63.531 63.200 0.249 0.000 1.009 133 S HN 0.770 nan 8.310 nan 0.000 0.484 134 Q N 2.710 122.610 119.800 0.166 0.000 2.441 134 Q HA -0.121 4.228 4.340 0.015 0.000 0.300 134 Q C 0.036 176.140 176.000 0.173 0.000 1.419 134 Q CA 0.172 56.098 55.803 0.206 0.000 0.751 134 Q CB -2.166 26.762 28.738 0.317 0.000 1.107 134 Q HN 0.699 nan 8.270 nan 0.000 0.385 135 L N 1.067 122.343 121.223 0.089 0.000 2.549 135 L HA -0.140 4.209 4.340 0.015 0.000 0.229 135 L C 2.645 179.445 176.870 -0.117 0.000 1.158 135 L CA 1.986 56.852 54.840 0.043 0.000 0.842 135 L CB -0.215 41.840 42.059 -0.007 0.000 0.952 135 L HN 0.442 nan 8.230 nan 0.000 0.452 136 Q N -1.355 118.345 119.800 -0.168 0.000 2.437 136 Q HA -0.157 4.191 4.340 0.015 0.000 0.210 136 Q C 0.978 176.560 176.000 -0.696 0.000 0.972 136 Q CA 1.463 56.989 55.803 -0.461 0.000 0.903 136 Q CB -0.416 28.127 28.738 -0.326 0.000 0.967 136 Q HN 0.428 nan 8.270 nan 0.000 0.486 137 F N 0.757 120.655 119.950 -0.087 0.000 2.639 137 F HA 0.499 5.035 4.527 0.014 0.000 0.302 137 F C 1.216 176.943 175.800 -0.122 0.000 1.097 137 F CA 0.276 58.224 58.000 -0.086 0.000 1.294 137 F CB 0.602 39.602 39.000 -0.001 0.000 1.027 137 F HN 0.217 nan 8.300 nan 0.000 0.550 138 G N 0.000 108.772 108.800 -0.046 0.000 2.746 138 G HA2 -0.184 3.785 3.960 0.015 0.000 0.685 138 G HA3 -0.184 3.785 3.960 0.015 0.000 0.685 138 G C -1.375 173.612 174.900 0.147 0.000 1.350 138 G CA -0.859 44.227 45.100 -0.023 0.000 0.837 138 G HN 0.242 nan 8.290 nan 0.000 0.564 139 W N 1.494 122.758 121.300 -0.060 0.000 3.097 139 W HA 0.497 5.166 4.660 0.015 0.000 0.335 139 W C 0.897 177.415 176.519 -0.002 0.000 1.114 139 W CA 0.664 57.986 57.345 -0.038 0.000 1.231 139 W CB 1.370 30.799 29.460 -0.050 0.000 1.388 139 W HN 2.372 nan 8.180 nan 0.000 0.485 140 G N 4.487 113.081 108.800 -0.344 0.000 2.609 140 G HA2 -0.393 3.576 3.960 0.015 0.000 0.288 140 G HA3 -0.393 3.576 3.960 0.015 0.000 0.288 140 G C 0.582 175.449 174.900 -0.056 0.000 1.211 140 G CA 1.043 46.055 45.100 -0.146 0.000 0.963 140 G HN 0.452 nan 8.290 nan 0.000 0.541 141 D N 1.444 121.858 120.400 0.024 0.000 2.144 141 D HA 0.085 4.734 4.640 0.015 0.000 0.200 141 D C 1.077 177.401 176.300 0.040 0.000 0.978 141 D CA 1.213 55.229 54.000 0.026 0.000 0.833 141 D CB 0.031 40.857 40.800 0.043 0.000 0.961 141 D HN 0.291 nan 8.370 nan 0.000 0.470 142 K N 1.865 122.308 120.400 0.072 0.000 2.478 142 K HA 0.272 4.601 4.320 0.015 0.000 0.236 142 K C -0.770 175.931 176.600 0.167 0.000 1.021 142 K CA -0.435 55.936 56.287 0.139 0.000 1.010 142 K CB 0.704 33.312 32.500 0.180 0.000 1.331 142 K HN -0.103 nan 8.250 nan 0.000 0.470 143 N N 4.446 123.237 118.700 0.152 0.000 2.609 143 N HA 0.153 4.902 4.740 0.015 0.000 0.234 143 N C -0.551 175.096 175.510 0.229 0.000 1.001 143 N CA -0.220 52.900 53.050 0.116 0.000 0.926 143 N CB 0.631 39.130 38.487 0.021 0.000 1.130 143 N HN 0.582 nan 8.380 nan 0.000 0.510 144 H N -0.481 118.619 119.070 0.051 0.000 2.948 144 H HA 0.351 4.916 4.556 0.015 0.000 0.315 144 H C -0.443 174.948 175.328 0.105 0.000 1.360 144 H CA -0.778 55.316 56.048 0.078 0.000 1.125 144 H CB 0.559 30.347 29.762 0.044 0.000 1.844 144 H HN 0.075 nan 8.280 nan 0.000 0.529 145 I N 2.091 122.735 120.570 0.124 0.000 2.752 145 I HA -0.076 4.103 4.170 0.015 0.000 0.286 145 I C 0.339 176.330 176.117 -0.209 0.000 1.180 145 I CA 0.407 61.717 61.300 0.018 0.000 1.404 145 I CB -0.048 38.044 38.000 0.154 0.000 1.389 145 I HN 0.156 nan 8.210 nan 0.000 0.549 146 L N 7.327 128.321 121.223 -0.381 0.000 2.325 146 L HA 0.340 4.689 4.340 0.015 0.000 0.279 146 L C 0.673 177.514 176.870 -0.048 0.000 1.054 146 L CA -0.397 54.179 54.840 -0.440 0.000 0.804 146 L CB 1.614 43.107 42.059 -0.943 0.000 1.200 146 L HN 0.458 nan 8.230 nan 0.000 0.436 147 V N -0.478 119.511 119.914 0.124 0.000 3.029 147 V HA 0.020 4.149 4.120 0.015 0.000 0.230 147 V C 0.934 177.191 176.094 0.272 0.000 1.254 147 V CA 0.705 63.145 62.300 0.233 0.000 1.276 147 V CB 1.122 33.020 31.823 0.125 0.000 1.080 147 V HN 0.914 nan 8.190 nan 0.000 0.495 148 T N -1.240 113.441 114.554 0.212 0.000 2.913 148 T HA 0.276 4.635 4.350 0.015 0.000 0.287 148 T C -1.651 173.174 174.700 0.207 0.000 1.008 148 T CA -1.445 60.747 62.100 0.153 0.000 1.067 148 T CB 1.493 70.424 68.868 0.105 0.000 0.996 148 T HN 0.005 nan 8.240 nan 0.000 0.513 149 P HA -0.137 nan 4.420 nan 0.000 0.216 149 P C 1.477 178.848 177.300 0.119 0.000 1.153 149 P CA 1.021 64.160 63.100 0.065 0.000 0.858 149 P CB 0.112 31.809 31.700 -0.004 0.000 0.789 150 E N 0.306 120.561 120.200 0.092 0.000 2.085 150 E HA -0.221 4.138 4.350 0.015 0.000 0.194 150 E C 1.841 178.493 176.600 0.087 0.000 0.994 150 E CA 1.566 58.012 56.400 0.077 0.000 0.801 150 E CB -0.751 28.985 29.700 0.059 0.000 0.743 150 E HN 0.295 nan 8.360 nan 0.000 0.453 151 E N -1.180 119.081 120.200 0.101 0.000 2.085 151 E HA -0.211 4.148 4.350 0.015 0.000 0.194 151 E C 1.966 178.548 176.600 -0.031 0.000 0.994 151 E CA 1.292 57.710 56.400 0.031 0.000 0.801 151 E CB -0.269 29.424 29.700 -0.012 0.000 0.743 151 E HN 0.404 nan 8.360 nan 0.000 0.453 152 Y N 0.420 120.701 120.300 -0.032 0.000 2.200 152 Y HA -0.149 4.410 4.550 0.015 0.000 0.290 152 Y C 2.403 178.283 175.900 -0.033 0.000 1.137 152 Y CA 1.011 59.084 58.100 -0.044 0.000 1.163 152 Y CB -0.528 37.897 38.460 -0.058 0.000 0.988 152 Y HN 0.040 nan 8.280 nan 0.000 0.518 153 A N -0.014 122.881 122.820 0.126 0.000 1.940 153 A HA -0.284 4.045 4.320 0.015 0.000 0.219 153 A C 2.162 179.770 177.584 0.041 0.000 1.176 153 A CA 2.033 54.105 52.037 0.059 0.000 0.631 153 A CB -0.746 18.281 19.000 0.044 0.000 0.814 153 A HN 0.551 nan 8.150 nan 0.000 0.446 154 E N -0.280 119.944 120.200 0.040 0.000 2.072 154 E HA -0.090 4.269 4.350 0.015 0.000 0.191 154 E C 2.168 178.792 176.600 0.041 0.000 0.985 154 E CA 0.969 57.392 56.400 0.039 0.000 0.801 154 E CB -0.276 29.450 29.700 0.042 0.000 0.750 154 E HN 0.539 nan 8.360 nan 0.000 0.452 155 A N 1.282 124.111 122.820 0.015 0.000 1.908 155 A HA -0.192 4.137 4.320 0.015 0.000 0.218 155 A C 2.412 180.009 177.584 0.023 0.000 1.181 155 A CA 2.063 54.120 52.037 0.033 0.000 0.627 155 A CB -0.926 18.049 19.000 -0.041 0.000 0.818 155 A HN 0.430 nan 8.150 nan 0.000 0.445 156 A N -0.358 122.460 122.820 -0.003 0.000 1.877 156 A HA -0.177 4.152 4.320 0.015 0.000 0.216 156 A C 2.248 179.818 177.584 -0.023 0.000 1.186 156 A CA 1.572 53.588 52.037 -0.036 0.000 0.620 156 A CB -0.501 18.485 19.000 -0.023 0.000 0.822 156 A HN 0.557 nan 8.150 nan 0.000 0.443 157 R N -0.572 119.935 120.500 0.012 0.000 2.091 157 R HA -0.117 4.232 4.340 0.015 0.000 0.238 157 R C 2.482 178.814 176.300 0.053 0.000 1.136 157 R CA 1.233 57.349 56.100 0.027 0.000 0.959 157 R CB -0.496 29.824 30.300 0.034 0.000 0.856 157 R HN 0.530 nan 8.270 nan 0.000 0.437 158 A N 1.286 124.158 122.820 0.086 0.000 1.902 158 A HA -0.129 4.200 4.320 0.015 0.000 0.217 158 A C 2.391 180.100 177.584 0.208 0.000 1.181 158 A CA 1.718 53.858 52.037 0.171 0.000 0.623 158 A CB -0.659 18.482 19.000 0.234 0.000 0.818 158 A HN 0.404 nan 8.150 nan 0.000 0.443 159 A N -0.688 122.142 122.820 0.017 0.000 1.877 159 A HA -0.031 4.298 4.320 0.015 0.000 0.216 159 A C 2.018 179.630 177.584 0.046 0.000 1.186 159 A CA 1.760 53.652 52.037 -0.241 0.000 0.620 159 A CB -0.588 18.021 19.000 -0.651 0.000 0.822 159 A HN 0.399 nan 8.150 nan 0.000 0.443 160 L N 0.255 121.486 121.223 0.014 0.000 2.083 160 L HA -0.155 4.194 4.340 0.015 0.000 0.209 160 L C 1.712 178.612 176.870 0.050 0.000 1.083 160 L CA 1.916 56.775 54.840 0.031 0.000 0.752 160 L CB -0.797 41.263 42.059 0.001 0.000 0.899 160 L HN 0.331 nan 8.230 nan 0.000 0.433 161 D N -0.832 119.611 120.400 0.072 0.000 2.218 161 D HA -0.172 4.477 4.640 0.015 0.000 0.204 161 D C 1.504 177.857 176.300 0.088 0.000 0.976 161 D CA 0.879 54.922 54.000 0.072 0.000 0.853 161 D CB -0.076 40.773 40.800 0.082 0.000 0.939 161 D HN 0.271 nan 8.370 nan 0.000 0.481 162 D N -1.081 119.414 120.400 0.159 0.000 2.349 162 D HA 0.093 4.742 4.640 0.015 0.000 0.224 162 D C 1.403 177.678 176.300 -0.042 0.000 1.029 162 D CA 0.730 54.840 54.000 0.183 0.000 0.879 162 D CB 0.115 41.226 40.800 0.519 0.000 0.906 162 D HN 0.257 nan 8.370 nan 0.000 0.528 163 G N -0.651 108.103 108.800 -0.076 0.000 2.176 163 G HA2 -0.282 3.687 3.960 0.015 0.000 0.232 163 G HA3 -0.282 3.687 3.960 0.015 0.000 0.232 163 G C -0.013 174.699 174.900 -0.313 0.000 0.986 163 G CA -0.105 44.876 45.100 -0.199 0.000 0.643 163 G HN 0.308 nan 8.290 nan 0.000 0.522 164 Y N 1.472 121.715 120.300 -0.096 0.000 2.346 164 Y HA 0.420 4.979 4.550 0.015 0.000 0.330 164 Y C 1.310 177.124 175.900 -0.144 0.000 1.178 164 Y CA 0.138 58.151 58.100 -0.146 0.000 1.331 164 Y CB 0.860 39.201 38.460 -0.198 0.000 1.253 164 Y HN 0.223 nan 8.280 nan 0.000 0.529 165 D N 0.023 120.413 120.400 -0.017 0.000 2.501 165 D HA 0.414 5.063 4.640 0.015 0.000 0.224 165 D C -0.535 175.701 176.300 -0.106 0.000 1.202 165 D CA -0.141 53.818 54.000 -0.068 0.000 0.829 165 D CB 0.043 40.786 40.800 -0.095 0.000 1.023 165 D HN 0.458 nan 8.370 nan 0.000 0.499 166 A N 0.250 123.028 122.820 -0.071 0.000 2.566 166 A HA 0.645 4.974 4.320 0.015 0.000 0.297 166 A C -1.181 176.342 177.584 -0.101 0.000 1.059 166 A CA -0.935 51.022 52.037 -0.134 0.000 0.691 166 A CB 1.101 19.998 19.000 -0.172 0.000 1.282 166 A HN 0.312 nan 8.150 nan 0.000 0.401 167 I N -1.251 119.219 120.570 -0.167 0.000 3.042 167 I HA 0.873 5.052 4.170 0.015 0.000 0.310 167 I C -0.701 175.294 176.117 -0.204 0.000 1.117 167 I CA -0.849 60.340 61.300 -0.185 0.000 1.003 167 I CB 2.156 40.028 38.000 -0.213 0.000 1.228 167 I HN 0.631 nan 8.210 nan 0.000 0.443 168 K N 2.572 122.895 120.400 -0.128 0.000 2.371 168 K HA 0.867 5.196 4.320 0.015 0.000 0.251 168 K C -2.067 174.527 176.600 -0.011 0.000 0.934 168 K CA -0.886 55.327 56.287 -0.125 0.000 0.798 168 K CB 2.416 34.819 32.500 -0.161 0.000 1.204 168 K HN 0.737 nan 8.250 nan 0.000 0.427 169 V N 2.631 122.548 119.914 0.006 0.000 2.851 169 V HA 0.318 4.446 4.120 0.015 0.000 0.307 169 V C -1.942 174.188 176.094 0.061 0.000 1.129 169 V CA -0.699 61.637 62.300 0.061 0.000 0.932 169 V CB 2.030 33.908 31.823 0.093 0.000 1.024 169 V HN 0.951 nan 8.190 nan 0.000 0.426 170 D N 7.654 128.103 120.400 0.082 0.000 2.412 170 D HA 0.472 5.121 4.640 0.015 0.000 0.224 170 D C -1.846 174.487 176.300 0.055 0.000 1.093 170 D CA -1.994 52.047 54.000 0.068 0.000 0.850 170 D CB 2.216 43.101 40.800 0.141 0.000 1.046 170 D HN 0.434 nan 8.370 nan 0.000 0.507 171 P HA 0.096 nan 4.420 nan 0.000 0.255 171 P C 0.967 178.160 177.300 -0.177 0.000 1.248 171 P CA 0.148 63.172 63.100 -0.127 0.000 0.807 171 P CB 0.636 32.300 31.700 -0.059 0.000 1.150 172 L N -1.020 120.110 121.223 -0.155 0.000 2.749 172 L HA 0.233 4.582 4.340 0.015 0.000 0.242 172 L C 2.512 179.421 176.870 0.065 0.000 1.103 172 L CA 0.151 54.897 54.840 -0.157 0.000 0.906 172 L CB -0.178 41.592 42.059 -0.481 0.000 1.228 172 L HN -0.084 nan 8.230 nan 0.000 0.517 173 E N 1.196 121.437 120.200 0.067 0.000 2.085 173 E HA -0.176 4.183 4.350 0.015 0.000 0.194 173 E C 0.586 177.229 176.600 0.073 0.000 0.994 173 E CA 0.940 57.400 56.400 0.100 0.000 0.801 173 E CB 0.360 30.116 29.700 0.093 0.000 0.743 173 E HN 0.146 nan 8.360 nan 0.000 0.453 174 I N 3.307 123.907 120.570 0.048 0.000 2.325 174 I HA 0.070 4.248 4.170 0.015 0.000 0.291 174 I C 0.192 176.341 176.117 0.054 0.000 1.019 174 I CA -0.588 60.742 61.300 0.050 0.000 1.302 174 I CB 0.465 38.496 38.000 0.052 0.000 1.401 174 I HN 0.164 nan 8.210 nan 0.000 0.485 175 D N 6.200 126.624 120.400 0.039 0.000 2.414 175 D HA 0.055 4.704 4.640 0.015 0.000 0.259 175 D C 1.074 177.394 176.300 0.033 0.000 1.269 175 D CA -0.359 53.656 54.000 0.025 0.000 1.028 175 D CB 0.698 41.488 40.800 -0.018 0.000 1.093 175 D HN 0.138 nan 8.370 nan 0.000 0.545 176 R N -0.763 119.752 120.500 0.024 0.000 2.127 176 R HA -0.023 4.326 4.340 0.015 0.000 0.238 176 R C 0.987 177.308 176.300 0.035 0.000 1.134 176 R CA 1.190 57.307 56.100 0.028 0.000 0.975 176 R CB -0.561 29.750 30.300 0.019 0.000 0.865 176 R HN 0.463 nan 8.270 nan 0.000 0.447 177 N N -1.307 117.411 118.700 0.030 0.000 2.280 177 N HA 0.123 4.872 4.740 0.015 0.000 0.192 177 N C 0.551 176.090 175.510 0.048 0.000 1.109 177 N CA 0.896 53.967 53.050 0.035 0.000 0.855 177 N CB 1.108 39.610 38.487 0.024 0.000 0.974 177 N HN 0.337 nan 8.380 nan 0.000 0.482 178 G N 0.795 109.628 108.800 0.056 0.000 2.157 178 G HA2 -0.218 3.751 3.960 0.015 0.000 0.239 178 G HA3 -0.218 3.751 3.960 0.015 0.000 0.239 178 G C -0.499 174.448 174.900 0.077 0.000 0.982 178 G CA -0.172 44.972 45.100 0.072 0.000 0.650 178 G HN 0.251 nan 8.290 nan 0.000 0.527 179 D N 0.586 121.021 120.400 0.058 0.000 2.329 179 D HA 0.465 5.114 4.640 0.015 0.000 0.246 179 D C -0.274 176.067 176.300 0.068 0.000 1.111 179 D CA -0.151 53.885 54.000 0.060 0.000 0.941 179 D CB 1.046 41.865 40.800 0.032 0.000 1.169 179 D HN 0.113 nan 8.370 nan 0.000 0.441 180 D N 0.998 121.454 120.400 0.093 0.000 2.427 180 D HA 0.097 4.746 4.640 0.015 0.000 0.226 180 D C 0.466 176.796 176.300 0.050 0.000 1.076 180 D CA -0.555 53.512 54.000 0.112 0.000 0.849 180 D CB 0.739 41.668 40.800 0.216 0.000 1.052 180 D HN 0.248 nan 8.370 nan 0.000 0.515 181 C N 2.737 122.041 119.300 0.007 0.000 2.430 181 C HA -0.050 4.419 4.460 0.015 0.000 0.288 181 C C 2.563 177.501 174.990 -0.087 0.000 1.448 181 C CA -0.048 58.943 59.018 -0.045 0.000 1.784 181 C CB -0.748 26.968 27.740 -0.039 0.000 1.776 181 C HN 0.585 nan 8.230 nan 0.000 0.547 182 V N -0.691 119.115 119.914 -0.178 0.000 2.548 182 V HA -0.079 4.049 4.120 0.015 0.000 0.249 182 V C 1.415 177.145 176.094 -0.606 0.000 1.055 182 V CA 1.871 63.882 62.300 -0.482 0.000 1.065 182 V CB -0.405 30.939 31.823 -0.799 0.000 0.681 182 V HN 0.492 nan 8.190 nan 0.000 0.462 183 F N -1.036 118.920 119.950 0.010 0.000 2.746 183 F HA 0.413 4.949 4.527 0.015 0.000 0.320 183 F C 0.815 176.613 175.800 -0.002 0.000 1.097 183 F CA -0.647 57.353 58.000 0.001 0.000 1.195 183 F CB 0.294 39.289 39.000 -0.008 0.000 1.056 183 F HN 0.109 nan 8.300 nan 0.000 0.562 184 Q N -0.097 119.771 119.800 0.113 0.000 2.377 184 Q HA 0.324 4.673 4.340 0.015 0.000 0.271 184 Q C -0.626 175.381 176.000 0.012 0.000 1.077 184 Q CA -0.928 54.913 55.803 0.064 0.000 0.820 184 Q CB 1.762 30.534 28.738 0.056 0.000 1.347 184 Q HN -0.180 nan 8.270 nan 0.000 0.444 185 N N 2.560 121.262 118.700 0.003 0.000 2.819 185 N HA 0.068 4.817 4.740 0.015 0.000 0.284 185 N C -1.070 174.411 175.510 -0.048 0.000 1.196 185 N CA 0.265 53.302 53.050 -0.022 0.000 1.114 185 N CB 0.095 38.575 38.487 -0.012 0.000 1.437 185 N HN 0.238 nan 8.380 nan 0.000 0.518 186 R N 0.948 121.397 120.500 -0.085 0.000 2.807 186 R HA 0.354 4.703 4.340 0.015 0.000 0.276 186 R C 0.093 176.243 176.300 -0.250 0.000 0.979 186 R CA -0.760 55.260 56.100 -0.133 0.000 0.928 186 R CB 0.666 30.895 30.300 -0.119 0.000 1.191 186 R HN 0.262 nan 8.270 nan 0.000 0.471 187 N N 1.216 119.734 118.700 -0.304 0.000 2.705 187 N HA -0.200 4.549 4.740 0.015 0.000 0.255 187 N C 0.690 175.966 175.510 -0.388 0.000 1.008 187 N CA 0.576 53.329 53.050 -0.495 0.000 0.742 187 N CB -0.728 37.080 38.487 -1.131 0.000 0.906 187 N HN 0.528 nan 8.380 nan 0.000 0.541 188 R N 0.691 121.085 120.500 -0.177 0.000 2.200 188 R HA -0.118 4.230 4.340 0.015 0.000 0.234 188 R C 1.788 178.077 176.300 -0.018 0.000 1.127 188 R CA 1.428 57.481 56.100 -0.078 0.000 0.989 188 R CB -0.154 30.119 30.300 -0.045 0.000 0.869 188 R HN 0.606 nan 8.270 nan 0.000 0.459 189 N N -0.065 118.625 118.700 -0.016 0.000 2.520 189 N HA -0.198 4.551 4.740 0.015 0.000 0.185 189 N C 0.933 176.535 175.510 0.153 0.000 1.068 189 N CA 0.858 53.940 53.050 0.053 0.000 0.911 189 N CB -0.220 38.295 38.487 0.046 0.000 0.961 189 N HN 0.213 nan 8.380 nan 0.000 0.446 190 Y N 2.003 122.289 120.300 -0.022 0.000 2.315 190 Y HA -0.031 4.528 4.550 0.015 0.000 0.288 190 Y C 2.420 178.306 175.900 -0.022 0.000 1.154 190 Y CA 0.169 58.248 58.100 -0.034 0.000 1.229 190 Y CB -0.516 37.915 38.460 -0.048 0.000 0.980 190 Y HN 0.139 nan 8.280 nan 0.000 0.540 191 S N -0.763 115.026 115.700 0.148 0.000 2.561 191 S HA 0.060 4.539 4.470 0.015 0.000 0.225 191 S C 1.883 176.514 174.600 0.052 0.000 0.977 191 S CA 0.561 58.809 58.200 0.081 0.000 0.926 191 S CB -0.153 63.092 63.200 0.075 0.000 0.769 191 S HN 0.561 nan 8.310 nan 0.000 0.533 192 G N 0.713 109.547 108.800 0.058 0.000 2.601 192 G HA2 0.537 4.506 3.960 0.015 0.000 0.214 192 G HA3 0.537 4.506 3.960 0.015 0.000 0.214 192 G C -0.241 174.681 174.900 0.037 0.000 2.067 192 G CA -0.270 44.855 45.100 0.041 0.000 0.774 192 G HN 0.307 nan 8.290 nan 0.000 0.729 193 L N 0.704 121.954 121.223 0.044 0.000 2.381 193 L HA 0.487 4.835 4.340 0.015 0.000 0.268 193 L C -0.589 176.315 176.870 0.056 0.000 0.997 193 L CA -0.730 54.135 54.840 0.041 0.000 0.818 193 L CB 2.581 44.660 42.059 0.034 0.000 1.310 193 L HN 0.157 nan 8.230 nan 0.000 0.416 194 L N 2.886 124.136 121.223 0.045 0.000 2.439 194 L HA 0.287 4.636 4.340 0.015 0.000 0.269 194 L C -0.073 176.835 176.870 0.063 0.000 1.179 194 L CA -0.317 54.556 54.840 0.055 0.000 0.828 194 L CB 0.601 42.664 42.059 0.007 0.000 1.106 194 L HN 0.397 nan 8.230 nan 0.000 0.467 195 L N 1.726 122.995 121.223 0.077 0.000 2.439 195 L HA 0.252 4.601 4.340 0.015 0.000 0.261 195 L C 1.464 178.366 176.870 0.053 0.000 1.153 195 L CA -0.242 54.632 54.840 0.057 0.000 0.808 195 L CB 0.707 42.797 42.059 0.053 0.000 1.126 195 L HN 0.796 nan 8.230 nan 0.000 0.460 196 A N 0.757 123.602 122.820 0.043 0.000 1.908 196 A HA -0.252 4.077 4.320 0.015 0.000 0.218 196 A C 1.844 179.454 177.584 0.043 0.000 1.181 196 A CA 2.172 54.233 52.037 0.041 0.000 0.627 196 A CB -0.670 18.348 19.000 0.031 0.000 0.818 196 A HN 0.985 nan 8.150 nan 0.000 0.445 197 D N -0.898 119.525 120.400 0.039 0.000 2.149 197 D HA -0.178 4.471 4.640 0.015 0.000 0.198 197 D C 2.171 178.496 176.300 0.042 0.000 0.990 197 D CA 1.733 55.755 54.000 0.036 0.000 0.839 197 D CB -0.103 40.715 40.800 0.030 0.000 0.948 197 D HN 0.650 nan 8.370 nan 0.000 0.460 198 Q N -0.685 119.150 119.800 0.058 0.000 2.083 198 Q HA -0.060 4.289 4.340 0.015 0.000 0.198 198 Q C 2.113 178.126 176.000 0.022 0.000 0.969 198 Q CA 0.580 56.422 55.803 0.065 0.000 0.838 198 Q CB -0.077 28.753 28.738 0.154 0.000 0.900 198 Q HN 0.285 nan 8.270 nan 0.000 0.436 199 L N 1.424 122.679 121.223 0.054 0.000 2.017 199 L HA -0.188 4.161 4.340 0.015 0.000 0.208 199 L C 1.872 178.825 176.870 0.138 0.000 1.073 199 L CA 1.885 56.802 54.840 0.128 0.000 0.745 199 L CB -0.225 41.910 42.059 0.127 0.000 0.894 199 L HN -0.012 nan 8.230 nan 0.000 0.432 200 K N -1.103 119.343 120.400 0.078 0.000 2.057 200 K HA -0.222 4.107 4.320 0.015 0.000 0.207 200 K C 2.148 178.769 176.600 0.035 0.000 1.049 200 K CA 2.020 58.341 56.287 0.056 0.000 0.931 200 K CB -0.300 32.222 32.500 0.037 0.000 0.714 200 K HN 0.414 nan 8.250 nan 0.000 0.440 201 M N 0.108 119.720 119.600 0.019 0.000 2.117 201 M HA -0.119 4.369 4.480 0.015 0.000 0.262 201 M C 2.000 178.266 176.300 -0.057 0.000 1.065 201 M CA 2.044 57.331 55.300 -0.022 0.000 1.114 201 M CB -0.273 32.317 32.600 -0.017 0.000 1.361 201 M HN 0.220 nan 8.290 nan 0.000 0.408 202 G N -0.244 108.550 108.800 -0.011 0.000 2.404 202 G HA2 -0.249 3.720 3.960 0.015 0.000 0.215 202 G HA3 -0.249 3.720 3.960 0.015 0.000 0.215 202 G C 1.284 176.281 174.900 0.162 0.000 1.174 202 G CA 0.946 46.069 45.100 0.038 0.000 0.780 202 G HN 0.648 nan 8.290 nan 0.000 0.537 203 E N 0.487 120.813 120.200 0.211 0.000 2.077 203 E HA -0.068 4.290 4.350 0.015 0.000 0.193 203 E C 2.733 179.259 176.600 -0.122 0.000 0.989 203 E CA 1.077 57.491 56.400 0.025 0.000 0.800 203 E CB -0.256 29.487 29.700 0.072 0.000 0.746 203 E HN 0.326 nan 8.360 nan 0.000 0.452 204 A N 1.112 123.886 122.820 -0.076 0.000 1.902 204 A HA -0.201 4.128 4.320 0.015 0.000 0.217 204 A C 2.151 179.630 177.584 -0.175 0.000 1.181 204 A CA 1.604 53.578 52.037 -0.105 0.000 0.623 204 A CB -0.466 18.498 19.000 -0.060 0.000 0.818 204 A HN 0.195 nan 8.150 nan 0.000 0.443 205 R N -0.569 119.790 120.500 -0.235 0.000 2.073 205 R HA -0.083 4.266 4.340 0.015 0.000 0.234 205 R C 1.972 178.107 176.300 -0.275 0.000 1.134 205 R CA 1.512 57.401 56.100 -0.351 0.000 0.952 205 R CB -0.420 29.441 30.300 -0.732 0.000 0.850 205 R HN 0.439 nan 8.270 nan 0.000 0.433 206 I N 0.896 121.290 120.570 -0.293 0.000 2.179 206 I HA -0.225 3.954 4.170 0.015 0.000 0.242 206 I C 2.533 178.312 176.117 -0.564 0.000 1.088 206 I CA 1.446 62.527 61.300 -0.366 0.000 1.357 206 I CB -1.507 36.261 38.000 -0.386 0.000 1.051 206 I HN 0.174 nan 8.210 nan 0.000 0.409 207 A N 1.036 123.395 122.820 -0.767 0.000 1.883 207 A HA -0.190 4.139 4.320 0.015 0.000 0.217 207 A C 2.578 180.011 177.584 -0.252 0.000 1.186 207 A CA 2.462 54.086 52.037 -0.688 0.000 0.624 207 A CB -0.927 17.861 19.000 -0.354 0.000 0.822 207 A HN 0.433 nan 8.150 nan 0.000 0.444 208 A N -0.794 121.924 122.820 -0.171 0.000 1.933 208 A HA -0.094 4.234 4.320 0.015 0.000 0.218 208 A C 2.271 179.825 177.584 -0.049 0.000 1.175 208 A CA 1.801 53.796 52.037 -0.069 0.000 0.628 208 A CB -0.541 18.440 19.000 -0.032 0.000 0.814 208 A HN 0.554 nan 8.150 nan 0.000 0.444 209 M N -1.363 118.195 119.600 -0.069 0.000 2.086 209 M HA -0.161 4.328 4.480 0.015 0.000 0.261 209 M C 2.358 178.630 176.300 -0.047 0.000 1.067 209 M CA 2.024 57.300 55.300 -0.041 0.000 1.116 209 M CB -0.321 32.258 32.600 -0.034 0.000 1.348 209 M HN 0.404 nan 8.290 nan 0.000 0.407 210 R N 0.989 121.443 120.500 -0.076 0.000 2.091 210 R HA -0.149 4.200 4.340 0.015 0.000 0.238 210 R C 1.964 178.267 176.300 0.006 0.000 1.136 210 R CA 1.712 57.801 56.100 -0.018 0.000 0.959 210 R CB -0.784 29.541 30.300 0.040 0.000 0.856 210 R HN 0.325 nan 8.270 nan 0.000 0.437 211 E N 0.072 120.274 120.200 0.003 0.000 2.085 211 E HA -0.168 4.190 4.350 0.015 0.000 0.194 211 E C 1.621 178.226 176.600 0.008 0.000 0.994 211 E CA 1.682 58.091 56.400 0.015 0.000 0.801 211 E CB -0.211 29.498 29.700 0.014 0.000 0.743 211 E HN 0.437 nan 8.360 nan 0.000 0.453 212 A N 0.235 123.056 122.820 0.002 0.000 1.968 212 A HA -0.065 4.264 4.320 0.015 0.000 0.217 212 A C 2.237 179.822 177.584 0.001 0.000 1.169 212 A CA 1.225 53.265 52.037 0.005 0.000 0.638 212 A CB -0.333 18.672 19.000 0.009 0.000 0.812 212 A HN 0.253 nan 8.150 nan 0.000 0.446 213 M N -1.133 118.463 119.600 -0.006 0.000 2.388 213 M HA 0.215 4.704 4.480 0.015 0.000 0.265 213 M C 1.202 177.496 176.300 -0.009 0.000 1.088 213 M CA 0.845 56.137 55.300 -0.013 0.000 1.134 213 M CB -0.162 32.422 32.600 -0.026 0.000 1.384 213 M HN 0.574 nan 8.290 nan 0.000 0.447 214 G N 0.618 109.417 108.800 -0.002 0.000 2.796 214 G HA2 -0.210 3.758 3.960 0.015 0.000 0.571 214 G HA3 -0.210 3.758 3.960 0.015 0.000 0.571 214 G C -0.522 174.377 174.900 -0.000 0.000 1.370 214 G CA -0.309 44.791 45.100 0.000 0.000 0.856 214 G HN 0.318 nan 8.290 nan 0.000 0.538 215 D N -0.199 120.201 120.400 0.001 0.000 2.323 215 D HA 0.089 4.738 4.640 0.015 0.000 0.209 215 D C 1.736 178.032 176.300 -0.006 0.000 0.973 215 D CA 1.117 55.119 54.000 0.003 0.000 0.874 215 D CB 0.104 40.906 40.800 0.003 0.000 0.930 215 D HN 0.403 nan 8.370 nan 0.000 0.521 216 D N 0.459 120.850 120.400 -0.015 0.000 2.259 216 D HA 0.088 4.737 4.640 0.015 0.000 0.216 216 D C 0.929 177.199 176.300 -0.050 0.000 0.961 216 D CA 0.274 54.260 54.000 -0.024 0.000 0.878 216 D CB -0.110 40.678 40.800 -0.019 0.000 1.009 216 D HN 0.021 nan 8.370 nan 0.000 0.490 217 A N 1.342 124.128 122.820 -0.057 0.000 2.483 217 A HA 0.092 4.421 4.320 0.015 0.000 0.238 217 A C 0.100 177.612 177.584 -0.120 0.000 1.070 217 A CA 0.137 52.120 52.037 -0.091 0.000 0.770 217 A CB 0.269 19.226 19.000 -0.072 0.000 1.008 217 A HN -0.075 nan 8.150 nan 0.000 0.497 218 D N 0.723 121.000 120.400 -0.206 0.000 2.210 218 D HA 0.480 5.129 4.640 0.015 0.000 0.249 218 D C -0.456 175.732 176.300 -0.187 0.000 1.062 218 D CA 0.336 54.176 54.000 -0.267 0.000 0.891 218 D CB 1.383 41.766 40.800 -0.696 0.000 1.186 218 D HN 0.386 nan 8.370 nan 0.000 0.432 219 I N 2.770 123.286 120.570 -0.091 0.000 2.355 219 I HA 0.297 4.476 4.170 0.015 0.000 0.288 219 I C 0.070 176.176 176.117 -0.018 0.000 0.999 219 I CA -0.616 60.645 61.300 -0.066 0.000 1.163 219 I CB 1.345 39.324 38.000 -0.035 0.000 1.316 219 I HN 0.085 nan 8.210 nan 0.000 0.454 220 I N 6.739 127.257 120.570 -0.088 0.000 2.353 220 I HA 0.261 4.440 4.170 0.015 0.000 0.293 220 I C -0.246 175.854 176.117 -0.028 0.000 0.992 220 I CA -0.726 60.536 61.300 -0.064 0.000 1.268 220 I CB 1.619 39.466 38.000 -0.255 0.000 1.387 220 I HN 0.197 nan 8.210 nan 0.000 0.478 221 V N 5.690 125.641 119.914 0.063 0.000 2.350 221 V HA 0.197 4.325 4.120 0.015 0.000 0.276 221 V C 0.068 176.221 176.094 0.099 0.000 1.028 221 V CA -0.528 61.849 62.300 0.128 0.000 0.860 221 V CB 1.270 33.240 31.823 0.246 0.000 0.990 221 V HN 0.685 nan 8.190 nan 0.000 0.453 222 E N 4.947 125.149 120.200 0.002 0.000 2.227 222 E HA 0.386 4.745 4.350 0.015 0.000 0.282 222 E C 0.062 176.572 176.600 -0.149 0.000 1.015 222 E CA -0.280 56.042 56.400 -0.130 0.000 0.823 222 E CB 1.162 30.737 29.700 -0.209 0.000 1.081 222 E HN 0.420 nan 8.360 nan 0.000 0.396 223 I N 2.975 123.415 120.570 -0.218 0.000 4.403 223 I HA 0.090 4.269 4.170 0.015 0.000 0.331 223 I C 0.069 176.157 176.117 -0.048 0.000 1.327 223 I CA 0.108 61.313 61.300 -0.159 0.000 1.175 223 I CB -1.285 36.550 38.000 -0.274 0.000 1.165 223 I HN 0.853 nan 8.210 nan 0.000 0.413 224 H N 1.009 120.053 119.070 -0.043 0.000 2.861 224 H HA -0.197 4.368 4.556 0.015 0.000 0.289 224 H C 0.909 176.224 175.328 -0.021 0.000 1.176 224 H CA 0.435 56.477 56.048 -0.009 0.000 1.146 224 H CB -1.382 28.378 29.762 -0.003 0.000 1.330 224 H HN 0.226 nan 8.280 nan 0.000 0.379 225 S N -1.714 114.007 115.700 0.034 0.000 3.402 225 S HA -0.283 4.195 4.470 0.015 0.000 0.329 225 S C 1.550 176.174 174.600 0.040 0.000 1.194 225 S CA 0.880 59.094 58.200 0.023 0.000 0.951 225 S CB -1.153 62.099 63.200 0.088 0.000 0.975 225 S HN 0.560 nan 8.310 nan 0.000 0.574 226 L N -0.624 120.618 121.223 0.032 0.000 2.217 226 L HA 0.082 4.431 4.340 0.015 0.000 0.211 226 L C 1.181 178.074 176.870 0.039 0.000 1.107 226 L CA 1.125 56.008 54.840 0.070 0.000 0.783 226 L CB -0.114 42.012 42.059 0.112 0.000 0.919 226 L HN 0.393 nan 8.230 nan 0.000 0.442 227 L N -1.305 119.880 121.223 -0.064 0.000 2.416 227 L HA 0.456 4.805 4.340 0.015 0.000 0.262 227 L C 0.643 177.482 176.870 -0.050 0.000 1.093 227 L CA -0.560 54.231 54.840 -0.081 0.000 0.801 227 L CB 0.920 42.898 42.059 -0.136 0.000 1.191 227 L HN -0.101 nan 8.230 nan 0.000 0.459 228 G N -0.817 107.964 108.800 -0.032 0.000 2.552 228 G HA2 0.332 4.300 3.960 0.015 0.000 0.318 228 G HA3 0.332 4.300 3.960 0.015 0.000 0.318 228 G C 0.616 175.487 174.900 -0.050 0.000 1.240 228 G CA -0.200 44.872 45.100 -0.047 0.000 1.002 228 G HN 0.612 nan 8.290 nan 0.000 0.493 229 T N 0.777 115.296 114.554 -0.058 0.000 2.653 229 T HA -0.190 4.169 4.350 0.015 0.000 0.268 229 T C 2.213 176.909 174.700 -0.006 0.000 1.035 229 T CA 1.794 63.870 62.100 -0.040 0.000 1.154 229 T CB -0.181 68.662 68.868 -0.041 0.000 0.862 229 T HN 0.473 nan 8.240 nan 0.000 0.441 230 N N 1.058 119.758 118.700 -0.000 0.000 2.207 230 N HA -0.046 4.703 4.740 0.015 0.000 0.182 230 N C 2.318 177.844 175.510 0.027 0.000 1.020 230 N CA 1.518 54.576 53.050 0.013 0.000 0.858 230 N CB -0.366 38.128 38.487 0.012 0.000 0.991 230 N HN 0.532 nan 8.380 nan 0.000 0.427 231 S N 1.058 116.772 115.700 0.022 0.000 2.406 231 S HA 0.088 4.567 4.470 0.015 0.000 0.228 231 S C 2.206 176.848 174.600 0.069 0.000 1.020 231 S CA 0.746 58.962 58.200 0.027 0.000 0.965 231 S CB -0.271 62.920 63.200 -0.015 0.000 0.798 231 S HN 0.316 nan 8.310 nan 0.000 0.488 232 A N 2.095 124.953 122.820 0.063 0.000 1.908 232 A HA 0.051 4.380 4.320 0.015 0.000 0.218 232 A C 2.191 179.924 177.584 0.249 0.000 1.181 232 A CA 1.512 53.643 52.037 0.157 0.000 0.627 232 A CB -0.794 18.241 19.000 0.058 0.000 0.818 232 A HN 0.567 nan 8.150 nan 0.000 0.445 233 I N -0.933 119.715 120.570 0.130 0.000 2.286 233 I HA -0.259 3.920 4.170 0.015 0.000 0.245 233 I C 2.763 178.911 176.117 0.052 0.000 1.104 233 I CA 1.529 62.877 61.300 0.080 0.000 1.397 233 I CB -0.367 37.656 38.000 0.038 0.000 1.072 233 I HN 0.522 nan 8.210 nan 0.000 0.417 234 Q N 0.774 120.615 119.800 0.068 0.000 2.045 234 Q HA -0.298 4.051 4.340 0.015 0.000 0.206 234 Q C 2.300 178.358 176.000 0.097 0.000 0.991 234 Q CA 2.333 58.176 55.803 0.066 0.000 0.851 234 Q CB -0.243 28.539 28.738 0.074 0.000 0.911 234 Q HN 0.441 nan 8.270 nan 0.000 0.418 235 F N 0.461 120.403 119.950 -0.012 0.000 2.163 235 F HA -0.014 4.522 4.527 0.014 0.000 0.297 235 F C 2.099 177.853 175.800 -0.076 0.000 1.094 235 F CA 1.152 59.139 58.000 -0.022 0.000 1.290 235 F CB -0.698 38.305 39.000 0.006 0.000 1.017 235 F HN 0.182 nan 8.300 nan 0.000 0.483 236 A N 0.477 123.204 122.820 -0.155 0.000 1.892 236 A HA -0.288 4.041 4.320 0.015 0.000 0.218 236 A C 2.263 179.629 177.584 -0.364 0.000 1.188 236 A CA 2.277 54.028 52.037 -0.477 0.000 0.631 236 A CB -0.816 17.938 19.000 -0.409 0.000 0.822 236 A HN 0.467 nan 8.150 nan 0.000 0.447 237 K N -0.553 119.720 120.400 -0.213 0.000 2.211 237 K HA 0.044 4.373 4.320 0.015 0.000 0.203 237 K C 2.100 178.586 176.600 -0.191 0.000 1.050 237 K CA 0.866 57.050 56.287 -0.173 0.000 0.945 237 K CB -0.240 32.199 32.500 -0.102 0.000 0.732 237 K HN 0.471 nan 8.250 nan 0.000 0.451 238 A N 1.417 124.104 122.820 -0.222 0.000 2.014 238 A HA -0.051 4.278 4.320 0.015 0.000 0.218 238 A C 1.966 179.418 177.584 -0.220 0.000 1.163 238 A CA 0.943 52.861 52.037 -0.198 0.000 0.652 238 A CB -0.465 18.439 19.000 -0.161 0.000 0.808 238 A HN 0.444 nan 8.150 nan 0.000 0.449 239 I N -4.762 115.599 120.570 -0.349 0.000 4.057 239 I HA 0.247 4.426 4.170 0.015 0.000 0.334 239 I C 1.327 177.351 176.117 -0.155 0.000 1.308 239 I CA 0.285 61.480 61.300 -0.174 0.000 1.125 239 I CB -0.010 37.742 38.000 -0.413 0.000 1.034 239 I HN 0.081 nan 8.210 nan 0.000 0.401 240 E N 3.078 123.128 120.200 -0.250 0.000 2.130 240 E HA -0.255 4.104 4.350 0.015 0.000 0.196 240 E C 1.840 178.301 176.600 -0.232 0.000 0.998 240 E CA 2.044 58.311 56.400 -0.221 0.000 0.806 240 E CB -0.119 29.459 29.700 -0.204 0.000 0.738 240 E HN 0.702 nan 8.360 nan 0.000 0.459 241 K N -0.024 120.160 120.400 -0.360 0.000 2.360 241 K HA -0.158 4.171 4.320 0.015 0.000 0.201 241 K C 0.909 177.188 176.600 -0.536 0.000 1.046 241 K CA 1.256 57.256 56.287 -0.477 0.000 0.945 241 K CB -0.183 31.949 32.500 -0.613 0.000 0.750 241 K HN 0.193 nan 8.250 nan 0.000 0.464 242 Y N 1.289 121.522 120.300 -0.113 0.000 2.461 242 Y HA 0.227 4.786 4.550 0.014 0.000 0.277 242 Y C -0.140 175.716 175.900 -0.074 0.000 1.182 242 Y CA -0.475 57.571 58.100 -0.090 0.000 1.276 242 Y CB -0.016 38.384 38.460 -0.100 0.000 1.087 242 Y HN 0.049 nan 8.280 nan 0.000 0.519 243 R N 1.522 122.018 120.500 -0.006 0.000 2.873 243 R HA -0.156 4.193 4.340 0.015 0.000 0.281 243 R C -1.416 174.904 176.300 0.034 0.000 0.933 243 R CA -0.151 55.949 56.100 -0.000 0.000 0.712 243 R CB -1.367 28.936 30.300 0.005 0.000 1.780 243 R HN 0.118 nan 8.270 nan 0.000 0.488 244 I N 4.507 125.082 120.570 0.008 0.000 2.396 244 I HA 0.026 4.205 4.170 0.015 0.000 0.292 244 I C 1.524 177.686 176.117 0.075 0.000 0.999 244 I CA -0.313 61.003 61.300 0.026 0.000 1.310 244 I CB 0.681 38.652 38.000 -0.048 0.000 1.404 244 I HN 0.349 nan 8.210 nan 0.000 0.496 245 F N 6.689 126.601 119.950 -0.065 0.000 2.149 245 F HA 0.170 4.707 4.527 0.017 0.000 0.294 245 F C 0.504 176.271 175.800 -0.054 0.000 1.095 245 F CA 1.192 59.153 58.000 -0.064 0.000 1.276 245 F CB 0.389 39.339 39.000 -0.082 0.000 1.023 245 F HN 0.255 nan 8.300 nan 0.000 0.480 246 L N -1.098 120.145 121.223 0.033 0.000 2.465 246 L HA 0.240 4.589 4.340 0.015 0.000 0.257 246 L C -1.882 175.048 176.870 0.101 0.000 0.988 246 L CA -1.082 53.742 54.840 -0.028 0.000 0.827 246 L CB 2.262 44.291 42.059 -0.049 0.000 1.397 246 L HN -0.249 nan 8.230 nan 0.000 0.410 247 Y N 2.280 122.541 120.300 -0.064 0.000 2.388 247 Y HA 0.353 4.911 4.550 0.014 0.000 0.328 247 Y C -0.337 175.540 175.900 -0.039 0.000 0.963 247 Y CA -1.060 57.015 58.100 -0.041 0.000 1.240 247 Y CB 1.416 39.853 38.460 -0.039 0.000 1.118 247 Y HN 0.526 nan 8.280 nan 0.000 0.484 248 E N 4.559 124.716 120.200 -0.070 0.000 2.197 248 E HA 0.233 4.592 4.350 0.015 0.000 0.281 248 E C -0.526 175.949 176.600 -0.208 0.000 0.995 248 E CA -0.269 56.067 56.400 -0.107 0.000 0.808 248 E CB 0.560 30.227 29.700 -0.055 0.000 1.093 248 E HN 0.719 nan 8.360 nan 0.000 0.394 249 E N 3.273 123.375 120.200 -0.164 0.000 2.210 249 E HA -0.172 4.187 4.350 0.015 0.000 0.201 249 E C -1.816 174.629 176.600 -0.259 0.000 1.339 249 E CA 0.138 56.443 56.400 -0.159 0.000 0.699 249 E CB -0.494 29.156 29.700 -0.083 0.000 1.126 249 E HN 0.585 nan 8.360 nan 0.000 0.355 250 P HA -0.112 nan 4.420 nan 0.000 0.218 250 P C 0.973 178.117 177.300 -0.261 0.000 1.148 250 P CA 1.526 64.324 63.100 -0.504 0.000 0.822 250 P CB -0.108 31.271 31.700 -0.535 0.000 0.784 251 I N -5.017 115.428 120.570 -0.207 0.000 3.191 251 I HA 0.516 4.694 4.170 0.015 0.000 0.313 251 I C -0.118 175.895 176.117 -0.174 0.000 1.193 251 I CA -1.760 59.414 61.300 -0.210 0.000 0.968 251 I CB 1.543 39.377 38.000 -0.276 0.000 1.262 251 I HN -0.204 nan 8.210 nan 0.000 0.456 252 H N 1.088 120.129 119.070 -0.049 0.000 2.745 252 H HA 0.420 4.984 4.556 0.014 0.000 0.373 252 H C -2.313 172.978 175.328 -0.061 0.000 1.226 252 H CA -1.937 54.083 56.048 -0.046 0.000 1.435 252 H CB -0.318 29.430 29.762 -0.023 0.000 1.461 252 H HN 0.411 nan 8.280 nan 0.000 0.616 253 P HA 0.064 nan 4.420 nan 0.000 0.261 253 P C 0.647 178.008 177.300 0.101 0.000 1.352 253 P CA 0.209 63.330 63.100 0.036 0.000 0.891 253 P CB 0.202 31.849 31.700 -0.088 0.000 1.383 254 L N -1.228 120.190 121.223 0.324 0.000 2.291 254 L HA 0.063 4.412 4.340 0.015 0.000 0.214 254 L C 1.112 178.066 176.870 0.140 0.000 1.120 254 L CA 0.710 55.649 54.840 0.166 0.000 0.799 254 L CB -0.592 41.481 42.059 0.024 0.000 0.925 254 L HN 0.031 nan 8.230 nan 0.000 0.446 255 N N -0.118 118.667 118.700 0.140 0.000 2.626 255 N HA 0.060 4.809 4.740 0.015 0.000 0.249 255 N C 0.836 176.343 175.510 -0.004 0.000 1.021 255 N CA 0.083 53.164 53.050 0.053 0.000 0.886 255 N CB 1.375 39.891 38.487 0.049 0.000 1.149 255 N HN 0.002 nan 8.380 nan 0.000 0.517 256 S N 1.768 117.463 115.700 -0.007 0.000 2.423 256 S HA -0.075 4.404 4.470 0.015 0.000 0.231 256 S C 0.963 175.542 174.600 -0.035 0.000 1.014 256 S CA 0.734 58.914 58.200 -0.032 0.000 0.965 256 S CB 0.132 63.314 63.200 -0.030 0.000 0.785 256 S HN 0.460 nan 8.310 nan 0.000 0.495 257 D N 2.053 122.441 120.400 -0.021 0.000 2.144 257 D HA -0.036 4.613 4.640 0.015 0.000 0.200 257 D C 1.569 177.851 176.300 -0.030 0.000 0.978 257 D CA 0.803 54.789 54.000 -0.022 0.000 0.833 257 D CB -0.400 40.394 40.800 -0.010 0.000 0.961 257 D HN 0.343 nan 8.370 nan 0.000 0.470 258 N N 0.456 119.133 118.700 -0.038 0.000 2.216 258 N HA -0.095 4.654 4.740 0.015 0.000 0.183 258 N C 1.740 177.212 175.510 -0.063 0.000 1.017 258 N CA 0.395 53.414 53.050 -0.052 0.000 0.861 258 N CB -0.266 38.177 38.487 -0.074 0.000 0.986 258 N HN 0.100 nan 8.380 nan 0.000 0.428 259 M N 1.358 120.914 119.600 -0.074 0.000 2.080 259 M HA -0.178 4.310 4.480 0.015 0.000 0.260 259 M C 2.062 178.329 176.300 -0.054 0.000 1.068 259 M CA 1.565 56.821 55.300 -0.074 0.000 1.109 259 M CB -0.489 32.061 32.600 -0.083 0.000 1.342 259 M HN 0.163 nan 8.290 nan 0.000 0.405 260 Q N -0.259 119.511 119.800 -0.050 0.000 2.077 260 Q HA -0.301 4.048 4.340 0.015 0.000 0.206 260 Q C 2.144 178.126 176.000 -0.030 0.000 0.989 260 Q CA 2.378 58.155 55.803 -0.043 0.000 0.853 260 Q CB -0.267 28.447 28.738 -0.040 0.000 0.907 260 Q HN 0.620 nan 8.270 nan 0.000 0.418 261 K N -0.446 119.938 120.400 -0.027 0.000 2.063 261 K HA -0.149 4.179 4.320 0.015 0.000 0.208 261 K C 1.929 178.521 176.600 -0.013 0.000 1.048 261 K CA 1.499 57.775 56.287 -0.019 0.000 0.928 261 K CB -0.047 32.442 32.500 -0.019 0.000 0.713 261 K HN 0.118 nan 8.250 nan 0.000 0.442 262 V N 1.506 121.413 119.914 -0.012 0.000 2.255 262 V HA -0.305 3.824 4.120 0.015 0.000 0.247 262 V C 2.520 178.626 176.094 0.020 0.000 1.051 262 V CA 2.222 64.530 62.300 0.013 0.000 1.018 262 V CB -0.811 31.020 31.823 0.013 0.000 0.641 262 V HN 0.636 nan 8.190 nan 0.000 0.445 263 S N 0.648 116.349 115.700 0.002 0.000 2.383 263 S HA -0.269 4.210 4.470 0.015 0.000 0.229 263 S C 2.019 176.611 174.600 -0.013 0.000 1.030 263 S CA 1.713 59.910 58.200 -0.005 0.000 1.002 263 S CB -0.544 62.642 63.200 -0.023 0.000 0.829 263 S HN 0.613 nan 8.310 nan 0.000 0.467 264 R N 0.557 121.047 120.500 -0.015 0.000 2.275 264 R HA 0.254 4.603 4.340 0.015 0.000 0.199 264 R C 1.290 177.578 176.300 -0.019 0.000 0.989 264 R CA 0.895 56.984 56.100 -0.018 0.000 1.016 264 R CB -0.047 30.243 30.300 -0.017 0.000 0.918 264 R HN 0.415 nan 8.270 nan 0.000 0.473 265 S N -0.843 114.848 115.700 -0.016 0.000 2.559 265 S HA 0.071 4.550 4.470 0.015 0.000 0.226 265 S C 0.201 174.782 174.600 -0.031 0.000 1.000 265 S CA -0.131 58.057 58.200 -0.019 0.000 0.948 265 S CB 1.179 64.374 63.200 -0.009 0.000 0.870 265 S HN 0.161 nan 8.310 nan 0.000 0.497 266 T N 0.916 115.448 114.554 -0.038 0.000 2.900 266 T HA 0.349 4.707 4.350 0.015 0.000 0.303 266 T C 0.939 175.594 174.700 -0.076 0.000 1.142 266 T CA -0.188 61.868 62.100 -0.074 0.000 1.007 266 T CB 1.661 70.466 68.868 -0.106 0.000 1.156 266 T HN 0.074 nan 8.240 nan 0.000 0.490 267 T N 1.211 115.706 114.554 -0.098 0.000 3.113 267 T HA 0.302 4.661 4.350 0.015 0.000 0.256 267 T C 0.939 175.579 174.700 -0.099 0.000 1.131 267 T CA 0.150 62.197 62.100 -0.089 0.000 1.074 267 T CB -0.604 68.210 68.868 -0.089 0.000 0.944 267 T HN 0.554 nan 8.240 nan 0.000 0.516 268 I N 3.069 123.563 120.570 -0.128 0.000 2.471 268 I HA 0.276 4.455 4.170 0.015 0.000 0.286 268 I C -2.319 173.755 176.117 -0.072 0.000 1.079 268 I CA -2.598 58.625 61.300 -0.127 0.000 1.398 268 I CB 0.526 38.396 38.000 -0.218 0.000 1.403 268 I HN -0.048 nan 8.210 nan 0.000 0.530 269 P HA 0.110 nan 4.420 nan 0.000 0.268 269 P C -0.638 176.646 177.300 -0.026 0.000 1.205 269 P CA -0.060 62.990 63.100 -0.082 0.000 0.771 269 P CB 0.395 31.998 31.700 -0.162 0.000 0.858 270 I N 1.919 122.483 120.570 -0.010 0.000 2.396 270 I HA 0.490 4.669 4.170 0.015 0.000 0.292 270 I C 0.603 176.709 176.117 -0.019 0.000 0.999 270 I CA -0.910 60.400 61.300 0.017 0.000 1.310 270 I CB 0.584 38.588 38.000 0.007 0.000 1.404 270 I HN 0.323 nan 8.210 nan 0.000 0.496 271 A N 4.537 127.349 122.820 -0.013 0.000 2.350 271 A HA 0.842 5.171 4.320 0.015 0.000 0.324 271 A C -0.162 177.415 177.584 -0.012 0.000 1.118 271 A CA -0.443 51.590 52.037 -0.007 0.000 0.783 271 A CB 1.881 20.885 19.000 0.007 0.000 1.236 271 A HN 0.734 nan 8.150 nan 0.000 0.457 272 T N -0.623 113.939 114.554 0.014 0.000 2.739 272 T HA 0.631 4.989 4.350 0.015 0.000 0.303 272 T C 0.288 175.030 174.700 0.069 0.000 1.389 272 T CA 0.652 62.756 62.100 0.006 0.000 1.001 272 T CB 1.255 70.092 68.868 -0.053 0.000 1.436 272 T HN 2.220 nan 8.240 nan 0.000 0.500 273 G N 0.965 109.787 108.800 0.038 0.000 3.272 273 G HA2 -0.088 3.881 3.960 0.015 0.000 0.219 273 G HA3 -0.088 3.881 3.960 0.015 0.000 0.219 273 G C 0.716 175.661 174.900 0.075 0.000 0.952 273 G CA 0.899 46.050 45.100 0.085 0.000 0.833 273 G HN 0.874 nan 8.290 nan 0.000 0.608 274 E N 0.571 120.784 120.200 0.023 0.000 2.204 274 E HA -0.045 4.313 4.350 0.015 0.000 0.195 274 E C 1.833 178.434 176.600 0.002 0.000 0.990 274 E CA 0.607 56.977 56.400 -0.050 0.000 0.821 274 E CB -0.108 29.334 29.700 -0.431 0.000 0.750 274 E HN 0.416 nan 8.360 nan 0.000 0.477 275 R N 0.613 121.050 120.500 -0.104 0.000 2.552 275 R HA 0.259 4.608 4.340 0.015 0.000 0.314 275 R C -0.540 175.296 176.300 -0.773 0.000 1.041 275 R CA -0.148 55.819 56.100 -0.221 0.000 1.076 275 R CB 0.919 31.191 30.300 -0.047 0.000 1.290 275 R HN -0.039 nan 8.270 nan 0.000 0.563 276 S N 0.403 115.641 115.700 -0.770 0.000 2.519 276 S HA 0.476 4.955 4.470 0.015 0.000 0.309 276 S C -1.289 172.965 174.600 -0.575 0.000 1.100 276 S CA -0.576 57.114 58.200 -0.851 0.000 1.059 276 S CB 1.009 63.675 63.200 -0.890 0.000 1.008 276 S HN 0.086 nan 8.310 nan 0.000 0.478 277 Y N 1.006 121.395 120.300 0.148 0.000 2.409 277 Y HA 0.659 5.219 4.550 0.016 0.000 0.343 277 Y C 0.763 176.811 175.900 0.248 0.000 0.973 277 Y CA -0.830 57.424 58.100 0.257 0.000 1.064 277 Y CB 0.939 39.590 38.460 0.319 0.000 1.207 277 Y HN 0.960 nan 8.280 nan 0.000 0.452 278 T N -1.082 113.728 114.554 0.426 0.000 0.541 278 T HA -0.239 4.120 4.350 0.015 0.000 0.774 278 T C 0.733 175.698 174.700 0.442 0.000 0.992 278 T CA 0.466 62.821 62.100 0.424 0.000 4.077 278 T CB -0.309 68.864 68.868 0.508 0.000 2.303 278 T HN 0.895 nan 8.240 nan 0.000 0.398 279 R N 0.038 120.679 120.500 0.235 0.000 2.105 279 R HA -0.039 4.310 4.340 0.015 0.000 0.239 279 R C 2.391 178.785 176.300 0.157 0.000 1.135 279 R CA 2.466 58.600 56.100 0.057 0.000 0.967 279 R CB -0.305 29.720 30.300 -0.459 0.000 0.861 279 R HN 0.732 nan 8.270 nan 0.000 0.442 280 W N -0.277 121.148 121.300 0.207 0.000 2.392 280 W HA -0.015 4.652 4.660 0.012 0.000 0.279 280 W C 2.039 178.655 176.519 0.161 0.000 1.225 280 W CA 1.029 58.488 57.345 0.190 0.000 1.233 280 W CB -0.506 29.071 29.460 0.195 0.000 1.122 280 W HN 0.288 nan 8.180 nan 0.000 0.561 281 G N -1.327 107.690 108.800 0.361 0.000 2.509 281 G HA2 -0.249 3.720 3.960 0.015 0.000 0.218 281 G HA3 -0.249 3.720 3.960 0.015 0.000 0.218 281 G C 0.929 175.714 174.900 -0.193 0.000 1.124 281 G CA 0.594 45.733 45.100 0.066 0.000 0.776 281 G HN 0.297 nan 8.290 nan 0.000 0.547 282 Y N -1.204 119.147 120.300 0.084 0.000 2.442 282 Y HA 0.305 4.863 4.550 0.014 0.000 0.250 282 Y C 2.531 178.401 175.900 -0.049 0.000 1.113 282 Y CA -0.351 57.739 58.100 -0.016 0.000 1.273 282 Y CB 0.254 38.680 38.460 -0.056 0.000 1.138 282 Y HN 0.034 nan 8.280 nan 0.000 0.522 283 R N 1.064 121.694 120.500 0.216 0.000 2.080 283 R HA -0.178 4.170 4.340 0.015 0.000 0.236 283 R C 1.655 177.985 176.300 0.050 0.000 1.137 283 R CA 2.090 58.321 56.100 0.219 0.000 0.943 283 R CB 0.014 30.451 30.300 0.229 0.000 0.846 283 R HN 0.266 nan 8.270 nan 0.000 0.431 284 E N 0.601 120.817 120.200 0.027 0.000 2.106 284 E HA -0.171 4.188 4.350 0.015 0.000 0.192 284 E C 2.209 178.754 176.600 -0.092 0.000 0.984 284 E CA 0.948 57.335 56.400 -0.021 0.000 0.806 284 E CB -0.148 29.551 29.700 -0.002 0.000 0.750 284 E HN 0.425 nan 8.360 nan 0.000 0.458 285 L N 0.509 121.666 121.223 -0.110 0.000 2.042 285 L HA -0.196 4.153 4.340 0.015 0.000 0.210 285 L C 2.586 179.323 176.870 -0.222 0.000 1.076 285 L CA 1.027 55.782 54.840 -0.142 0.000 0.749 285 L CB -0.409 41.572 42.059 -0.130 0.000 0.893 285 L HN 0.100 nan 8.230 nan 0.000 0.432 286 L N -0.945 120.090 121.223 -0.312 0.000 2.068 286 L HA -0.129 4.220 4.340 0.015 0.000 0.204 286 L C 2.518 178.810 176.870 -0.964 0.000 1.076 286 L CA 1.036 55.512 54.840 -0.606 0.000 0.753 286 L CB -0.405 41.236 42.059 -0.696 0.000 0.910 286 L HN 0.216 nan 8.230 nan 0.000 0.439 287 E N 0.466 120.316 120.200 -0.584 0.000 2.110 287 E HA -0.211 4.148 4.350 0.015 0.000 0.193 287 E C 1.671 178.105 176.600 -0.276 0.000 0.988 287 E CA 1.026 57.177 56.400 -0.414 0.000 0.804 287 E CB 0.049 29.701 29.700 -0.079 0.000 0.745 287 E HN 0.399 nan 8.360 nan 0.000 0.458 288 K N 0.489 120.760 120.400 -0.215 0.000 2.505 288 K HA 0.017 4.346 4.320 0.015 0.000 0.192 288 K C -0.169 176.349 176.600 -0.137 0.000 1.025 288 K CA 0.101 56.311 56.287 -0.128 0.000 1.086 288 K CB 0.238 32.687 32.500 -0.086 0.000 0.840 288 K HN 0.079 nan 8.250 nan 0.000 0.514 289 Q N -0.201 119.459 119.800 -0.233 0.000 2.468 289 Q HA -0.189 4.160 4.340 0.015 0.000 0.289 289 Q C 0.667 176.605 176.000 -0.103 0.000 1.299 289 Q CA 0.635 56.344 55.803 -0.158 0.000 0.838 289 Q CB -2.063 26.650 28.738 -0.042 0.000 1.195 289 Q HN 0.479 nan 8.270 nan 0.000 0.456 290 S N -1.011 114.616 115.700 -0.122 0.000 2.503 290 S HA 0.243 4.721 4.470 0.015 0.000 0.217 290 S C 0.846 175.406 174.600 -0.068 0.000 0.999 290 S CA 0.297 58.447 58.200 -0.083 0.000 0.914 290 S CB 0.050 63.200 63.200 -0.084 0.000 0.782 290 S HN 0.530 nan 8.310 nan 0.000 0.520 291 I N -2.340 118.185 120.570 -0.075 0.000 2.608 291 I HA 0.874 5.053 4.170 0.015 0.000 0.295 291 I C 0.607 176.694 176.117 -0.049 0.000 1.049 291 I CA -1.193 60.075 61.300 -0.053 0.000 1.063 291 I CB 1.888 39.866 38.000 -0.037 0.000 1.248 291 I HN -0.061 nan 8.210 nan 0.000 0.424 292 A N 4.589 127.377 122.820 -0.052 0.000 2.030 292 A HA 0.485 4.813 4.320 0.015 0.000 0.215 292 A C 0.713 178.259 177.584 -0.065 0.000 1.164 292 A CA 0.556 52.553 52.037 -0.067 0.000 0.697 292 A CB 0.178 19.116 19.000 -0.103 0.000 0.827 292 A HN 0.525 nan 8.150 nan 0.000 0.457 293 V N -0.231 119.655 119.914 -0.048 0.000 2.733 293 V HA 0.626 4.755 4.120 0.015 0.000 0.306 293 V C -0.315 175.789 176.094 0.017 0.000 1.084 293 V CA -0.611 61.672 62.300 -0.029 0.000 0.905 293 V CB 1.407 33.204 31.823 -0.043 0.000 1.010 293 V HN 0.460 nan 8.190 nan 0.000 0.424 294 A N 3.790 126.627 122.820 0.029 0.000 2.306 294 A HA 0.782 5.111 4.320 0.015 0.000 0.314 294 A C -0.124 177.521 177.584 0.102 0.000 1.164 294 A CA -0.437 51.655 52.037 0.093 0.000 0.822 294 A CB 0.856 19.847 19.000 -0.015 0.000 1.130 294 A HN 0.863 nan 8.150 nan 0.000 0.496 295 Q N 2.120 122.029 119.800 0.183 0.000 2.656 295 Q HA 0.213 4.561 4.340 0.015 0.000 0.389 295 Q C -2.601 173.547 176.000 0.247 0.000 0.883 295 Q CA -1.780 54.139 55.803 0.194 0.000 1.056 295 Q CB 1.206 30.064 28.738 0.201 0.000 1.391 295 Q HN 0.575 nan 8.270 nan 0.000 0.399 296 P HA -0.099 nan 4.420 nan 0.000 0.268 296 P C -0.492 176.971 177.300 0.271 0.000 1.205 296 P CA 0.213 63.477 63.100 0.273 0.000 0.771 296 P CB 0.956 32.742 31.700 0.143 0.000 0.858 297 D N 2.805 123.398 120.400 0.323 0.000 2.295 297 D HA 0.091 4.739 4.640 0.015 0.000 0.248 297 D C 1.343 177.805 176.300 0.269 0.000 1.154 297 D CA -0.302 53.905 54.000 0.344 0.000 0.857 297 D CB 0.755 41.814 40.800 0.431 0.000 1.117 297 D HN 0.250 nan 8.370 nan 0.000 0.468 298 L N 2.744 124.087 121.223 0.201 0.000 2.362 298 L HA -0.119 4.230 4.340 0.015 0.000 0.219 298 L C 2.019 178.997 176.870 0.180 0.000 1.134 298 L CA 0.516 55.453 54.840 0.162 0.000 0.807 298 L CB -0.081 42.035 42.059 0.095 0.000 0.927 298 L HN 0.499 nan 8.230 nan 0.000 0.447 299 C N -0.537 118.875 119.300 0.187 0.000 2.673 299 C HA 0.189 4.658 4.460 0.015 0.000 0.274 299 C C 2.053 177.139 174.990 0.160 0.000 1.276 299 C CA -0.014 59.102 59.018 0.164 0.000 1.701 299 C CB -0.869 26.959 27.740 0.147 0.000 1.836 299 C HN 0.475 nan 8.230 nan 0.000 0.596 300 L N -0.731 120.620 121.223 0.212 0.000 2.815 300 L HA 0.088 4.437 4.340 0.015 0.000 0.241 300 L C 2.210 179.266 176.870 0.310 0.000 1.047 300 L CA 0.426 55.379 54.840 0.189 0.000 0.939 300 L CB -0.523 41.676 42.059 0.233 0.000 1.490 300 L HN 0.395 nan 8.230 nan 0.000 0.510 301 C N -0.239 119.305 119.300 0.406 0.000 2.539 301 C HA 0.491 4.960 4.460 0.015 0.000 0.271 301 C C 1.540 176.792 174.990 0.435 0.000 1.412 301 C CA 0.255 59.564 59.018 0.486 0.000 1.729 301 C CB -0.974 27.014 27.740 0.414 0.000 1.739 301 C HN 0.757 nan 8.230 nan 0.000 0.570 302 G N -0.858 108.206 108.800 0.439 0.000 2.173 302 G HA2 0.438 4.407 3.960 0.015 0.000 0.142 302 G HA3 0.438 4.407 3.960 0.015 0.000 0.142 302 G C 0.743 176.003 174.900 0.600 0.000 1.019 302 G CA 0.263 45.748 45.100 0.642 0.000 0.699 302 G HN 2.318 nan 8.290 nan 0.000 0.495 303 G N -0.685 108.330 108.800 0.357 0.000 2.615 303 G HA2 -0.051 3.917 3.960 0.015 0.000 0.218 303 G HA3 -0.051 3.917 3.960 0.015 0.000 0.218 303 G C 0.902 175.864 174.900 0.104 0.000 1.339 303 G CA 0.052 45.307 45.100 0.258 0.000 0.884 303 G HN 0.942 nan 8.290 nan 0.000 0.559 304 I N 0.656 121.201 120.570 -0.042 0.000 2.252 304 I HA -0.110 4.069 4.170 0.015 0.000 0.245 304 I C 3.083 179.014 176.117 -0.311 0.000 1.102 304 I CA 2.187 63.259 61.300 -0.379 0.000 1.385 304 I CB -0.558 36.869 38.000 -0.955 0.000 1.064 304 I HN 0.669 nan 8.210 nan 0.000 0.414 305 T N -0.158 114.410 114.554 0.023 0.000 2.652 305 T HA -0.249 4.110 4.350 0.015 0.000 0.267 305 T C 1.827 176.435 174.700 -0.153 0.000 1.039 305 T CA 1.816 63.986 62.100 0.116 0.000 1.153 305 T CB -0.201 68.781 68.868 0.189 0.000 0.863 305 T HN 0.268 nan 8.240 nan 0.000 0.428 306 E N 0.589 120.672 120.200 -0.195 0.000 2.112 306 E HA 0.065 4.423 4.350 0.015 0.000 0.190 306 E C 2.330 178.878 176.600 -0.087 0.000 0.979 306 E CA 1.086 57.350 56.400 -0.227 0.000 0.814 306 E CB -0.790 28.886 29.700 -0.041 0.000 0.762 306 E HN 0.424 nan 8.360 nan 0.000 0.460 307 G N 0.804 109.585 108.800 -0.031 0.000 2.440 307 G HA2 -0.343 3.626 3.960 0.015 0.000 0.218 307 G HA3 -0.343 3.626 3.960 0.015 0.000 0.218 307 G C 1.675 176.521 174.900 -0.090 0.000 1.154 307 G CA 1.219 46.296 45.100 -0.039 0.000 0.767 307 G HN 0.233 nan 8.290 nan 0.000 0.552 308 K N 0.970 121.299 120.400 -0.119 0.000 2.057 308 K HA -0.032 4.297 4.320 0.015 0.000 0.207 308 K C 2.407 178.954 176.600 -0.087 0.000 1.049 308 K CA 1.472 57.696 56.287 -0.105 0.000 0.931 308 K CB -0.293 32.137 32.500 -0.116 0.000 0.714 308 K HN 0.303 nan 8.250 nan 0.000 0.440 309 K N -0.030 120.302 120.400 -0.114 0.000 2.097 309 K HA -0.077 4.252 4.320 0.015 0.000 0.206 309 K C 2.159 178.710 176.600 -0.081 0.000 1.049 309 K CA 1.665 57.879 56.287 -0.122 0.000 0.933 309 K CB -0.246 32.132 32.500 -0.204 0.000 0.717 309 K HN 0.158 nan 8.250 nan 0.000 0.442 310 I N 0.905 121.412 120.570 -0.106 0.000 2.179 310 I HA -0.364 3.815 4.170 0.015 0.000 0.242 310 I C 2.437 178.463 176.117 -0.152 0.000 1.088 310 I CA 1.027 62.228 61.300 -0.165 0.000 1.357 310 I CB -0.401 37.393 38.000 -0.344 0.000 1.051 310 I HN 0.254 nan 8.210 nan 0.000 0.409 311 C N 0.674 119.905 119.300 -0.116 0.000 2.413 311 C HA -0.181 4.288 4.460 0.015 0.000 0.276 311 C C 2.444 177.421 174.990 -0.022 0.000 1.236 311 C CA 0.811 59.788 59.018 -0.068 0.000 1.735 311 C CB -1.066 26.654 27.740 -0.034 0.000 2.031 311 C HN 0.530 nan 8.230 nan 0.000 0.474 312 D N -0.605 119.791 120.400 -0.006 0.000 2.144 312 D HA -0.119 4.530 4.640 0.015 0.000 0.199 312 D C 1.785 178.136 176.300 0.084 0.000 0.984 312 D CA 1.199 55.211 54.000 0.021 0.000 0.834 312 D CB -0.487 40.312 40.800 -0.002 0.000 0.955 312 D HN 0.572 nan 8.370 nan 0.000 0.465 313 Y N 1.734 121.989 120.300 -0.075 0.000 2.184 313 Y HA 0.043 4.599 4.550 0.011 0.000 0.290 313 Y C 2.237 178.143 175.900 0.011 0.000 1.129 313 Y CA 0.904 58.977 58.100 -0.045 0.000 1.144 313 Y CB -0.793 37.619 38.460 -0.080 0.000 0.995 313 Y HN -0.070 nan 8.280 nan 0.000 0.513 314 A N 0.619 123.409 122.820 -0.050 0.000 1.948 314 A HA -0.311 4.018 4.320 0.015 0.000 0.220 314 A C 2.166 179.750 177.584 0.001 0.000 1.177 314 A CA 2.028 54.003 52.037 -0.104 0.000 0.636 314 A CB -1.182 17.742 19.000 -0.127 0.000 0.815 314 A HN 0.603 nan 8.150 nan 0.000 0.449 315 N N 0.592 119.303 118.700 0.019 0.000 2.137 315 N HA -0.177 4.572 4.740 0.015 0.000 0.190 315 N C 1.513 177.031 175.510 0.013 0.000 1.017 315 N CA 1.908 54.969 53.050 0.019 0.000 0.859 315 N CB -0.593 37.906 38.487 0.020 0.000 1.002 315 N HN 0.708 nan 8.380 nan 0.000 0.428 316 I N -3.355 117.228 120.570 0.023 0.000 3.111 316 I HA -0.036 4.143 4.170 0.015 0.000 0.272 316 I C 0.513 176.502 176.117 -0.212 0.000 1.268 316 I CA 0.971 62.231 61.300 -0.068 0.000 1.467 316 I CB -0.281 37.685 38.000 -0.057 0.000 1.087 316 I HN -0.011 nan 8.210 nan 0.000 0.467 317 Y N 1.708 121.986 120.300 -0.037 0.000 2.555 317 Y HA 0.192 4.748 4.550 0.010 0.000 0.259 317 Y C 0.239 176.109 175.900 -0.049 0.000 1.179 317 Y CA -0.487 57.583 58.100 -0.051 0.000 1.230 317 Y CB 0.012 38.418 38.460 -0.090 0.000 1.146 317 Y HN 0.238 nan 8.280 nan 0.000 0.526 318 D N -0.426 120.004 120.400 0.049 0.000 3.041 318 D HA -0.167 4.482 4.640 0.015 0.000 0.220 318 D C -0.326 175.982 176.300 0.015 0.000 1.157 318 D CA 1.180 55.192 54.000 0.020 0.000 0.876 318 D CB -1.511 39.296 40.800 0.011 0.000 1.107 318 D HN 0.170 nan 8.370 nan 0.000 0.422 319 T N 0.817 115.384 114.554 0.022 0.000 2.743 319 T HA 0.476 4.835 4.350 0.015 0.000 0.293 319 T C 0.867 175.555 174.700 -0.020 0.000 0.945 319 T CA -0.162 61.932 62.100 -0.009 0.000 1.030 319 T CB 1.371 70.227 68.868 -0.020 0.000 0.912 319 T HN 0.212 nan 8.240 nan 0.000 0.483 320 T N 0.217 114.751 114.554 -0.032 0.000 2.897 320 T HA 0.744 5.102 4.350 0.015 0.000 0.278 320 T C -0.213 174.467 174.700 -0.032 0.000 0.981 320 T CA -0.793 61.288 62.100 -0.032 0.000 0.973 320 T CB 1.033 69.869 68.868 -0.053 0.000 1.092 320 T HN 0.271 nan 8.240 nan 0.000 0.543 321 V N 1.573 121.473 119.914 -0.023 0.000 2.588 321 V HA 0.512 4.641 4.120 0.015 0.000 0.304 321 V C -0.601 175.505 176.094 0.021 0.000 1.042 321 V CA -0.789 61.519 62.300 0.013 0.000 0.877 321 V CB 1.622 33.472 31.823 0.046 0.000 0.996 321 V HN 0.985 nan 8.190 nan 0.000 0.425 322 Q N 4.133 123.970 119.800 0.061 0.000 2.363 322 Q HA 0.448 4.797 4.340 0.015 0.000 0.265 322 Q C -1.228 174.853 176.000 0.135 0.000 1.032 322 Q CA -0.420 55.450 55.803 0.112 0.000 0.746 322 Q CB 2.006 30.835 28.738 0.153 0.000 1.237 322 Q HN 0.580 nan 8.270 nan 0.000 0.475 323 V N 4.471 124.464 119.914 0.131 0.000 2.694 323 V HA -0.054 4.075 4.120 0.015 0.000 0.306 323 V C 0.736 176.889 176.094 0.098 0.000 1.054 323 V CA 0.194 62.560 62.300 0.111 0.000 1.161 323 V CB 0.403 32.275 31.823 0.082 0.000 0.916 323 V HN 0.695 nan 8.190 nan 0.000 0.490 324 H N 4.589 123.716 119.070 0.095 0.000 2.767 324 H HA 0.393 4.958 4.556 0.015 0.000 0.316 324 H C -1.173 174.211 175.328 0.094 0.000 1.059 324 H CA -0.299 55.818 56.048 0.115 0.000 1.461 324 H CB 1.232 31.102 29.762 0.180 0.000 1.475 324 H HN 0.409 nan 8.280 nan 0.000 0.531 325 V N 6.364 125.971 119.914 -0.512 0.000 2.419 325 V HA 0.126 4.255 4.120 0.015 0.000 0.287 325 V C -0.417 175.446 176.094 -0.384 0.000 1.017 325 V CA -0.723 61.381 62.300 -0.327 0.000 0.844 325 V CB 1.088 32.811 31.823 -0.168 0.000 1.011 325 V HN 0.870 nan 8.190 nan 0.000 0.429 326 C N 4.622 123.758 119.300 -0.275 0.000 3.362 326 C HA 0.855 5.324 4.460 0.015 0.000 0.276 326 C C 0.589 175.620 174.990 0.068 0.000 1.102 326 C CA 0.590 59.507 59.018 -0.169 0.000 1.361 326 C CB -0.653 26.958 27.740 -0.216 0.000 1.822 326 C HN 1.187 nan 8.230 nan 0.000 0.538 327 G N 2.068 110.878 108.800 0.016 0.000 2.529 327 G HA2 0.603 4.571 3.960 0.015 0.000 0.238 327 G HA3 0.603 4.571 3.960 0.015 0.000 0.238 327 G C 0.042 174.962 174.900 0.033 0.000 1.207 327 G CA 0.276 45.422 45.100 0.077 0.000 0.928 327 G HN 0.981 nan 8.290 nan 0.000 0.495 328 G N -0.449 108.386 108.800 0.058 0.000 2.588 328 G HA2 0.496 4.464 3.960 0.015 0.000 0.278 328 G HA3 0.496 4.464 3.960 0.015 0.000 0.278 328 G C -1.326 173.622 174.900 0.079 0.000 1.307 328 G CA -0.370 44.763 45.100 0.054 0.000 1.016 328 G HN 0.349 nan 8.290 nan 0.000 0.503 329 P HA -0.027 nan 4.420 nan 0.000 0.223 329 P C 1.892 179.271 177.300 0.131 0.000 1.151 329 P CA 0.187 63.369 63.100 0.136 0.000 0.787 329 P CB 0.151 31.943 31.700 0.153 0.000 0.788 330 V N 0.579 120.559 119.914 0.109 0.000 2.358 330 V HA -0.248 3.881 4.120 0.015 0.000 0.246 330 V C 2.616 178.766 176.094 0.095 0.000 1.047 330 V CA 2.457 64.820 62.300 0.105 0.000 1.035 330 V CB -1.690 30.194 31.823 0.101 0.000 0.658 330 V HN 0.284 nan 8.190 nan 0.000 0.452 331 S N -0.276 115.480 115.700 0.092 0.000 2.370 331 S HA -0.277 4.202 4.470 0.015 0.000 0.226 331 S C 1.952 176.593 174.600 0.068 0.000 1.033 331 S CA 2.194 60.446 58.200 0.086 0.000 1.011 331 S CB -0.988 62.265 63.200 0.089 0.000 0.852 331 S HN 0.562 nan 8.310 nan 0.000 0.457 332 T N 2.676 117.274 114.554 0.074 0.000 2.708 332 T HA -0.075 4.284 4.350 0.015 0.000 0.266 332 T C 2.073 176.754 174.700 -0.032 0.000 1.037 332 T CA 1.885 64.018 62.100 0.055 0.000 1.146 332 T CB -0.786 68.150 68.868 0.112 0.000 0.865 332 T HN 0.579 nan 8.240 nan 0.000 0.435 333 V N 0.902 120.800 119.914 -0.027 0.000 2.427 333 V HA 0.036 4.165 4.120 0.015 0.000 0.248 333 V C 2.725 178.831 176.094 0.021 0.000 1.051 333 V CA 1.310 63.542 62.300 -0.112 0.000 1.048 333 V CB -1.651 30.112 31.823 -0.099 0.000 0.666 333 V HN 0.425 nan 8.190 nan 0.000 0.456 334 A N 1.079 123.942 122.820 0.071 0.000 1.883 334 A HA -0.071 4.258 4.320 0.015 0.000 0.217 334 A C 2.530 180.135 177.584 0.035 0.000 1.186 334 A CA 2.855 54.936 52.037 0.073 0.000 0.624 334 A CB -1.195 17.838 19.000 0.057 0.000 0.822 334 A HN 0.955 nan 8.150 nan 0.000 0.444 335 A N -0.253 122.580 122.820 0.022 0.000 1.883 335 A HA -0.081 4.248 4.320 0.015 0.000 0.217 335 A C 2.194 179.765 177.584 -0.022 0.000 1.186 335 A CA 1.597 53.652 52.037 0.030 0.000 0.624 335 A CB -0.682 18.356 19.000 0.064 0.000 0.822 335 A HN 0.494 nan 8.150 nan 0.000 0.444 336 L N -1.366 119.767 121.223 -0.149 0.000 2.046 336 L HA -0.209 4.139 4.340 0.015 0.000 0.208 336 L C 2.699 179.389 176.870 -0.300 0.000 1.077 336 L CA 1.422 56.061 54.840 -0.336 0.000 0.747 336 L CB -0.894 40.837 42.059 -0.547 0.000 0.896 336 L HN 0.484 nan 8.230 nan 0.000 0.432 337 H N -0.959 118.047 119.070 -0.106 0.000 2.353 337 H HA -0.190 4.375 4.556 0.015 0.000 0.300 337 H C 2.220 177.517 175.328 -0.052 0.000 1.090 337 H CA 1.896 57.928 56.048 -0.026 0.000 1.327 337 H CB -0.119 29.640 29.762 -0.006 0.000 1.383 337 H HN 0.255 nan 8.280 nan 0.000 0.508 338 M N 1.372 120.990 119.600 0.029 0.000 2.067 338 M HA -0.137 4.352 4.480 0.015 0.000 0.260 338 M C 1.944 178.231 176.300 -0.021 0.000 1.069 338 M CA 1.694 56.982 55.300 -0.020 0.000 1.117 338 M CB -0.142 32.441 32.600 -0.028 0.000 1.334 338 M HN 0.136 nan 8.290 nan 0.000 0.407 339 E N -1.371 118.798 120.200 -0.052 0.000 2.204 339 E HA -0.145 4.214 4.350 0.015 0.000 0.194 339 E C 1.749 178.168 176.600 -0.302 0.000 0.989 339 E CA 1.612 57.929 56.400 -0.138 0.000 0.824 339 E CB -0.212 29.353 29.700 -0.225 0.000 0.756 339 E HN 0.555 nan 8.360 nan 0.000 0.477 340 T N 0.380 114.774 114.554 -0.267 0.000 2.867 340 T HA -0.069 4.290 4.350 0.015 0.000 0.268 340 T C 1.859 176.463 174.700 -0.160 0.000 1.057 340 T CA 1.102 63.024 62.100 -0.296 0.000 1.136 340 T CB 0.004 68.631 68.868 -0.401 0.000 0.874 340 T HN 0.234 nan 8.240 nan 0.000 0.466 341 A N 1.418 124.210 122.820 -0.047 0.000 1.943 341 A HA 0.326 4.655 4.320 0.015 0.000 0.213 341 A C 1.158 178.755 177.584 0.022 0.000 1.181 341 A CA -0.052 52.000 52.037 0.025 0.000 0.653 341 A CB -0.475 18.572 19.000 0.077 0.000 0.833 341 A HN 0.662 nan 8.150 nan 0.000 0.451 342 I N -2.253 118.333 120.570 0.026 0.000 2.496 342 I HA 0.280 4.459 4.170 0.015 0.000 0.285 342 I C -1.782 174.384 176.117 0.081 0.000 1.080 342 I CA -1.931 59.402 61.300 0.054 0.000 1.404 342 I CB 0.907 38.947 38.000 0.067 0.000 1.403 342 I HN -0.077 nan 8.210 nan 0.000 0.539 343 P HA -0.136 nan 4.420 nan 0.000 0.223 343 P C 0.312 177.672 177.300 0.100 0.000 1.151 343 P CA 1.144 64.289 63.100 0.074 0.000 0.787 343 P CB -0.161 31.567 31.700 0.048 0.000 0.788 344 N N -0.467 118.292 118.700 0.099 0.000 2.376 344 N HA -0.008 4.741 4.740 0.015 0.000 0.249 344 N C -0.274 175.309 175.510 0.120 0.000 1.140 344 N CA -0.826 52.276 53.050 0.085 0.000 0.870 344 N CB -1.033 37.479 38.487 0.042 0.000 1.124 344 N HN 0.010 nan 8.380 nan 0.000 0.505 345 F N 1.177 121.149 119.950 0.036 0.000 2.572 345 F HA 0.181 4.718 4.527 0.015 0.000 0.370 345 F C 1.196 177.046 175.800 0.083 0.000 1.103 345 F CA -0.399 57.636 58.000 0.058 0.000 1.286 345 F CB 0.780 39.815 39.000 0.059 0.000 1.105 345 F HN 0.050 nan 8.300 nan 0.000 0.583 346 I N 5.454 125.524 120.570 -0.833 0.000 3.443 346 I HA 0.395 4.574 4.170 0.015 0.000 0.277 346 I C -0.368 175.189 176.117 -0.932 0.000 1.169 346 I CA 0.127 61.023 61.300 -0.673 0.000 1.419 346 I CB 0.463 38.329 38.000 -0.223 0.000 1.331 346 I HN 0.576 nan 8.210 nan 0.000 0.458 347 I N -0.952 119.033 120.570 -0.976 0.000 2.947 347 I HA 0.225 4.404 4.170 0.015 0.000 0.301 347 I C -1.606 174.618 176.117 0.178 0.000 1.453 347 I CA -0.794 60.371 61.300 -0.225 0.000 0.984 347 I CB 2.069 40.172 38.000 0.171 0.000 1.333 347 I HN 0.069 nan 8.210 nan 0.000 0.475 348 H N 4.209 123.487 119.070 0.347 0.000 2.469 348 H HA 0.412 4.977 4.556 0.015 0.000 0.342 348 H C -1.055 174.202 175.328 -0.118 0.000 1.115 348 H CA -0.406 55.797 56.048 0.257 0.000 1.204 348 H CB 1.571 31.524 29.762 0.318 0.000 1.492 348 H HN 0.523 nan 8.280 nan 0.000 0.499 349 E N 4.084 123.893 120.200 -0.652 0.000 2.167 349 E HA 0.066 4.425 4.350 0.015 0.000 0.284 349 E C -1.138 175.316 176.600 -0.243 0.000 1.016 349 E CA -0.605 55.307 56.400 -0.814 0.000 0.817 349 E CB 0.468 29.881 29.700 -0.478 0.000 1.080 349 E HN 0.701 nan 8.360 nan 0.000 0.397 350 H N 4.717 123.684 119.070 -0.173 0.000 2.673 350 H HA 0.114 4.679 4.556 0.015 0.000 0.293 350 H C -1.065 174.391 175.328 0.213 0.000 1.065 350 H CA -0.769 55.396 56.048 0.194 0.000 1.236 350 H CB 0.470 30.448 29.762 0.359 0.000 1.389 350 H HN 0.653 nan 8.280 nan 0.000 0.481 351 H N 2.750 121.765 119.070 -0.092 0.000 2.629 351 H HA -0.021 4.544 4.556 0.015 0.000 0.357 351 H C 1.343 176.586 175.328 -0.141 0.000 1.121 351 H CA 0.675 56.693 56.048 -0.049 0.000 1.406 351 H CB 1.523 31.245 29.762 -0.066 0.000 1.456 351 H HN 0.627 nan 8.280 nan 0.000 0.579 352 T N 1.731 115.967 114.554 -0.530 0.000 2.996 352 T HA -0.169 4.190 4.350 0.015 0.000 0.271 352 T C 1.273 175.740 174.700 -0.390 0.000 1.126 352 T CA 1.684 63.498 62.100 -0.476 0.000 1.103 352 T CB -0.347 68.358 68.868 -0.272 0.000 0.870 352 T HN 0.790 nan 8.240 nan 0.000 0.528 353 N N -0.240 118.403 118.700 -0.096 0.000 2.184 353 N HA 0.310 5.059 4.740 0.015 0.000 0.206 353 N C 1.423 176.874 175.510 -0.099 0.000 1.151 353 N CA 0.554 53.547 53.050 -0.095 0.000 0.878 353 N CB -0.369 38.036 38.487 -0.137 0.000 1.014 353 N HN 0.241 nan 8.380 nan 0.000 0.512 354 A N 0.285 123.059 122.820 -0.076 0.000 2.216 354 A HA 0.145 4.474 4.320 0.015 0.000 0.214 354 A C 1.737 179.339 177.584 0.030 0.000 1.160 354 A CA 0.613 52.642 52.037 -0.013 0.000 0.725 354 A CB -0.472 18.558 19.000 0.051 0.000 0.784 354 A HN 0.351 nan 8.150 nan 0.000 0.472 355 M N -0.664 118.914 119.600 -0.037 0.000 2.333 355 M HA 0.131 4.620 4.480 0.015 0.000 0.257 355 M C -0.137 176.143 176.300 -0.033 0.000 1.078 355 M CA 0.075 55.376 55.300 0.002 0.000 1.005 355 M CB 0.443 33.035 32.600 -0.013 0.000 1.444 355 M HN -0.062 nan 8.290 nan 0.000 0.496 356 K N 1.283 121.646 120.400 -0.061 0.000 2.368 356 K HA 0.234 4.563 4.320 0.015 0.000 0.282 356 K C 0.982 177.564 176.600 -0.030 0.000 1.035 356 K CA 0.073 56.324 56.287 -0.061 0.000 0.973 356 K CB 1.034 33.481 32.500 -0.089 0.000 0.957 356 K HN 0.124 nan 8.250 nan 0.000 0.474 357 A N 2.928 125.735 122.820 -0.021 0.000 1.903 357 A HA -0.257 4.072 4.320 0.015 0.000 0.219 357 A C 2.103 179.692 177.584 0.008 0.000 1.191 357 A CA 2.709 54.742 52.037 -0.005 0.000 0.638 357 A CB -0.667 18.330 19.000 -0.006 0.000 0.823 357 A HN 0.805 nan 8.150 nan 0.000 0.451 358 S N -0.590 115.115 115.700 0.009 0.000 2.447 358 S HA -0.008 4.470 4.470 0.015 0.000 0.233 358 S C 1.746 176.368 174.600 0.037 0.000 1.006 358 S CA 1.298 59.520 58.200 0.037 0.000 0.957 358 S CB -0.553 62.670 63.200 0.039 0.000 0.773 358 S HN 0.527 nan 8.310 nan 0.000 0.507 359 I N 0.887 121.458 120.570 0.003 0.000 2.429 359 I HA 0.035 4.214 4.170 0.015 0.000 0.247 359 I C 3.002 179.138 176.117 0.032 0.000 1.099 359 I CA 0.404 61.706 61.300 0.003 0.000 1.422 359 I CB -0.265 37.712 38.000 -0.038 0.000 1.112 359 I HN 0.190 nan 8.210 nan 0.000 0.430 360 R N 1.372 121.890 120.500 0.030 0.000 2.096 360 R HA -0.231 4.118 4.340 0.015 0.000 0.240 360 R C 2.008 178.331 176.300 0.037 0.000 1.139 360 R CA 2.068 58.193 56.100 0.041 0.000 0.952 360 R CB -0.398 29.918 30.300 0.026 0.000 0.854 360 R HN 0.539 nan 8.270 nan 0.000 0.436 361 E N 0.970 121.189 120.200 0.031 0.000 2.516 361 E HA -0.121 4.237 4.350 0.015 0.000 0.199 361 E C 1.566 178.186 176.600 0.034 0.000 1.069 361 E CA 0.489 56.904 56.400 0.024 0.000 0.876 361 E CB -0.168 29.544 29.700 0.021 0.000 0.843 361 E HN 0.367 nan 8.360 nan 0.000 0.530 362 L N 0.288 121.542 121.223 0.053 0.000 2.217 362 L HA 0.014 4.362 4.340 0.015 0.000 0.211 362 L C 0.921 177.800 176.870 0.015 0.000 1.107 362 L CA 0.164 55.034 54.840 0.050 0.000 0.783 362 L CB -0.096 41.998 42.059 0.058 0.000 0.919 362 L HN 0.285 nan 8.230 nan 0.000 0.442 363 C N -1.918 117.403 119.300 0.035 0.000 3.044 363 C HA 0.337 4.806 4.460 0.015 0.000 0.315 363 C C 1.730 176.743 174.990 0.038 0.000 1.320 363 C CA -0.288 58.762 59.018 0.053 0.000 1.582 363 C CB 1.814 29.620 27.740 0.110 0.000 2.039 363 C HN 0.411 nan 8.230 nan 0.000 0.466 364 T N -2.427 112.161 114.554 0.056 0.000 3.044 364 T HA 0.165 4.523 4.350 0.015 0.000 0.250 364 T C 0.211 174.767 174.700 -0.240 0.000 1.081 364 T CA 0.843 62.905 62.100 -0.064 0.000 1.040 364 T CB -0.227 68.608 68.868 -0.055 0.000 0.962 364 T HN 0.768 nan 8.240 nan 0.000 0.506 365 H N 0.296 119.369 119.070 0.005 0.000 2.771 365 H HA 0.618 5.183 4.556 0.015 0.000 0.367 365 H C -1.040 174.175 175.328 -0.188 0.000 1.172 365 H CA -0.884 55.099 56.048 -0.109 0.000 1.186 365 H CB 1.312 31.001 29.762 -0.120 0.000 1.790 365 H HN 0.069 nan 8.280 nan 0.000 0.556 366 D N 1.408 121.665 120.400 -0.238 0.000 2.256 366 D HA 0.175 4.824 4.640 0.015 0.000 0.240 366 D C -0.918 175.065 176.300 -0.528 0.000 1.062 366 D CA -0.162 53.705 54.000 -0.221 0.000 0.832 366 D CB 1.384 42.106 40.800 -0.130 0.000 1.135 366 D HN 0.417 nan 8.370 nan 0.000 0.484 367 Y N 1.508 121.905 120.300 0.162 0.000 2.349 367 Y HA 0.253 4.812 4.550 0.015 0.000 0.324 367 Y C 0.256 176.327 175.900 0.285 0.000 1.005 367 Y CA -0.759 57.466 58.100 0.210 0.000 1.240 367 Y CB 1.452 40.038 38.460 0.210 0.000 1.117 367 Y HN 0.009 nan 8.280 nan 0.000 0.463 368 Q N 4.079 123.982 119.800 0.172 0.000 2.423 368 Q HA 0.505 4.854 4.340 0.015 0.000 0.278 368 Q C -2.808 172.804 176.000 -0.646 0.000 1.097 368 Q CA -2.225 53.494 55.803 -0.140 0.000 0.809 368 Q CB 2.911 31.627 28.738 -0.036 0.000 1.391 368 Q HN 0.318 nan 8.270 nan 0.000 0.428 369 P HA 0.261 nan 4.420 nan 0.000 0.274 369 P C -0.962 176.066 177.300 -0.452 0.000 1.246 369 P CA -0.240 62.289 63.100 -0.951 0.000 0.795 369 P CB 1.114 32.279 31.700 -0.891 0.000 1.006 370 E N 0.752 120.764 120.200 -0.314 0.000 2.263 370 E HA 0.195 4.554 4.350 0.015 0.000 0.268 370 E C -0.548 175.962 176.600 -0.150 0.000 0.884 370 E CA -0.700 55.586 56.400 -0.191 0.000 0.766 370 E CB 0.769 30.402 29.700 -0.111 0.000 1.196 370 E HN 0.350 nan 8.360 nan 0.000 0.416 371 N N 1.992 120.578 118.700 -0.189 0.000 2.735 371 N HA -0.239 4.510 4.740 0.015 0.000 0.248 371 N C 0.605 175.974 175.510 -0.235 0.000 1.083 371 N CA 1.237 54.197 53.050 -0.151 0.000 0.703 371 N CB -1.091 37.390 38.487 -0.010 0.000 1.005 371 N HN 1.049 nan 8.380 nan 0.000 0.550 372 G N -1.753 106.754 108.800 -0.488 0.000 2.155 372 G HA2 -0.355 3.614 3.960 0.015 0.000 0.257 372 G HA3 -0.355 3.614 3.960 0.015 0.000 0.257 372 G C -0.361 174.228 174.900 -0.519 0.000 0.983 372 G CA 0.799 45.554 45.100 -0.576 0.000 0.676 372 G HN 0.518 nan 8.290 nan 0.000 0.528 373 Y N -1.162 119.037 120.300 -0.169 0.000 2.462 373 Y HA 0.689 5.248 4.550 0.015 0.000 0.346 373 Y C 0.145 175.954 175.900 -0.152 0.000 0.976 373 Y CA -1.354 56.696 58.100 -0.083 0.000 1.044 373 Y CB 1.417 39.841 38.460 -0.060 0.000 1.230 373 Y HN 0.145 nan 8.280 nan 0.000 0.455 374 Y N 1.618 121.938 120.300 0.033 0.000 2.457 374 Y HA 0.646 5.205 4.550 0.015 0.000 0.333 374 Y C 0.003 175.838 175.900 -0.108 0.000 1.119 374 Y CA -0.834 57.202 58.100 -0.108 0.000 1.143 374 Y CB 1.669 39.940 38.460 -0.315 0.000 1.230 374 Y HN 0.424 nan 8.280 nan 0.000 0.469 375 V N -0.107 119.883 119.914 0.126 0.000 3.126 375 V HA 0.938 5.066 4.120 0.015 0.000 0.314 375 V C -0.474 175.569 176.094 -0.085 0.000 1.138 375 V CA -1.321 60.964 62.300 -0.025 0.000 1.034 375 V CB 1.196 33.002 31.823 -0.028 0.000 1.075 375 V HN 0.863 nan 8.190 nan 0.000 0.442 376 A N 1.836 124.536 122.820 -0.201 0.000 2.371 376 A HA 0.789 5.117 4.320 0.015 0.000 0.257 376 A C -2.329 175.158 177.584 -0.161 0.000 1.089 376 A CA -1.372 50.488 52.037 -0.296 0.000 0.794 376 A CB -0.531 18.231 19.000 -0.397 0.000 1.029 376 A HN 0.846 nan 8.150 nan 0.000 0.488 377 P HA 0.158 nan 4.420 nan 0.000 0.269 377 P C 0.018 177.415 177.300 0.163 0.000 1.215 377 P CA 0.082 63.116 63.100 -0.110 0.000 0.780 377 P CB 0.550 32.010 31.700 -0.400 0.000 0.898 378 E N -0.136 120.178 120.200 0.189 0.000 2.562 378 E HA 0.075 4.433 4.350 0.015 0.000 0.214 378 E C 0.211 176.879 176.600 0.114 0.000 0.979 378 E CA 0.061 56.579 56.400 0.196 0.000 1.002 378 E CB 0.387 30.184 29.700 0.162 0.000 1.048 378 E HN 0.466 nan 8.360 nan 0.000 0.488 379 Q N 1.046 120.903 119.800 0.094 0.000 2.318 379 Q HA 0.304 4.653 4.340 0.015 0.000 0.222 379 Q C -2.272 173.740 176.000 0.021 0.000 1.003 379 Q CA -2.122 53.706 55.803 0.042 0.000 0.936 379 Q CB -0.156 28.587 28.738 0.009 0.000 1.204 379 Q HN -0.062 nan 8.270 nan 0.000 0.524 380 P HA 0.084 nan 4.420 nan 0.000 0.266 380 P C 0.302 177.595 177.300 -0.012 0.000 1.195 380 P CA 1.060 64.151 63.100 -0.015 0.000 0.768 380 P CB 0.312 32.011 31.700 -0.003 0.000 0.838 381 G N 1.677 110.451 108.800 -0.042 0.000 2.525 381 G HA2 -0.295 3.674 3.960 0.015 0.000 0.248 381 G HA3 -0.295 3.674 3.960 0.015 0.000 0.248 381 G C 0.681 175.512 174.900 -0.116 0.000 1.238 381 G CA 0.032 45.108 45.100 -0.041 0.000 0.926 381 G HN 0.456 nan 8.290 nan 0.000 0.574 382 L N 1.618 122.818 121.223 -0.038 0.000 2.217 382 L HA 0.332 4.681 4.340 0.015 0.000 0.211 382 L C 2.468 179.437 176.870 0.165 0.000 1.107 382 L CA 1.425 56.270 54.840 0.009 0.000 0.783 382 L CB -0.490 41.615 42.059 0.077 0.000 0.919 382 L HN 2.216 nan 8.230 nan 0.000 0.442 383 G N -0.511 108.348 108.800 0.098 0.000 2.132 383 G HA2 -0.190 3.778 3.960 0.015 0.000 0.228 383 G HA3 -0.190 3.778 3.960 0.015 0.000 0.228 383 G C 0.014 175.005 174.900 0.152 0.000 1.000 383 G CA -0.280 44.872 45.100 0.087 0.000 0.693 383 G HN 0.286 nan 8.290 nan 0.000 0.515 384 Q N -0.406 119.498 119.800 0.173 0.000 2.423 384 Q HA 0.615 4.964 4.340 0.015 0.000 0.278 384 Q C -0.296 175.819 176.000 0.192 0.000 1.097 384 Q CA -0.491 55.461 55.803 0.248 0.000 0.809 384 Q CB 2.071 30.950 28.738 0.235 0.000 1.391 384 Q HN 0.586 nan 8.270 nan 0.000 0.428 385 E N 0.758 121.083 120.200 0.208 0.000 2.359 385 E HA 0.502 4.861 4.350 0.015 0.000 0.266 385 E C -0.524 176.121 176.600 0.076 0.000 0.920 385 E CA -0.835 55.641 56.400 0.127 0.000 0.788 385 E CB 1.986 31.759 29.700 0.121 0.000 1.279 385 E HN 0.341 nan 8.360 nan 0.000 0.438 386 L N 1.826 123.058 121.223 0.016 0.000 2.426 386 L HA 0.128 4.477 4.340 0.015 0.000 0.271 386 L C 0.441 177.285 176.870 -0.044 0.000 1.169 386 L CA -0.337 54.466 54.840 -0.061 0.000 0.836 386 L CB -0.047 41.889 42.059 -0.204 0.000 1.112 386 L HN 0.398 nan 8.230 nan 0.000 0.465 387 N N 1.825 120.493 118.700 -0.053 0.000 2.448 387 N HA -0.002 4.747 4.740 0.015 0.000 0.250 387 N C 0.483 175.955 175.510 -0.063 0.000 1.136 387 N CA -0.025 52.998 53.050 -0.045 0.000 0.953 387 N CB 0.481 38.947 38.487 -0.034 0.000 1.251 387 N HN 0.446 nan 8.380 nan 0.000 0.502 388 D N 2.186 122.559 120.400 -0.044 0.000 2.178 388 D HA -0.183 4.466 4.640 0.015 0.000 0.201 388 D C 1.053 177.335 176.300 -0.030 0.000 0.980 388 D CA 0.960 54.943 54.000 -0.030 0.000 0.842 388 D CB 0.263 41.067 40.800 0.007 0.000 0.948 388 D HN 0.734 nan 8.370 nan 0.000 0.472 389 E N 0.304 120.482 120.200 -0.036 0.000 2.153 389 E HA -0.130 4.229 4.350 0.015 0.000 0.194 389 E C 1.990 178.545 176.600 -0.076 0.000 0.988 389 E CA 0.585 56.958 56.400 -0.044 0.000 0.811 389 E CB 0.340 30.017 29.700 -0.038 0.000 0.746 389 E HN 0.044 nan 8.360 nan 0.000 0.466 390 V N 0.296 120.157 119.914 -0.090 0.000 2.374 390 V HA -0.155 3.974 4.120 0.015 0.000 0.241 390 V C 2.384 178.334 176.094 -0.240 0.000 1.034 390 V CA 1.358 63.567 62.300 -0.150 0.000 1.037 390 V CB 0.313 32.087 31.823 -0.082 0.000 0.682 390 V HN 0.373 nan 8.190 nan 0.000 0.463 391 V N 0.529 120.363 119.914 -0.134 0.000 2.970 391 V HA -0.149 3.980 4.120 0.015 0.000 0.260 391 V C 2.294 178.458 176.094 0.115 0.000 1.100 391 V CA 1.722 63.982 62.300 -0.066 0.000 1.122 391 V CB -1.300 30.311 31.823 -0.353 0.000 0.721 391 V HN 0.749 nan 8.190 nan 0.000 0.483 392 K N 1.361 121.794 120.400 0.055 0.000 2.160 392 K HA -0.234 4.095 4.320 0.015 0.000 0.206 392 K C 1.690 178.309 176.600 0.031 0.000 1.047 392 K CA 2.270 58.615 56.287 0.097 0.000 0.930 392 K CB -0.562 31.959 32.500 0.035 0.000 0.720 392 K HN 0.607 nan 8.250 nan 0.000 0.450 393 E N -0.471 119.657 120.200 -0.121 0.000 2.482 393 E HA -0.086 4.273 4.350 0.015 0.000 0.196 393 E C 0.561 177.128 176.600 -0.056 0.000 1.047 393 E CA 0.487 56.782 56.400 -0.174 0.000 0.869 393 E CB 0.073 29.569 29.700 -0.339 0.000 0.836 393 E HN 0.444 nan 8.360 nan 0.000 0.520 394 Y N -0.347 120.041 120.300 0.147 0.000 2.445 394 Y HA 0.197 4.756 4.550 0.015 0.000 0.247 394 Y C 0.490 176.497 175.900 0.178 0.000 1.129 394 Y CA -1.159 57.044 58.100 0.172 0.000 1.251 394 Y CB 0.107 38.701 38.460 0.223 0.000 1.176 394 Y HN 0.003 nan 8.280 nan 0.000 0.522 395 L N 0.804 122.195 121.223 0.281 0.000 2.559 395 L HA 0.248 4.597 4.340 0.015 0.000 0.274 395 L C 0.836 177.611 176.870 -0.159 0.000 1.205 395 L CA 0.465 55.243 54.840 -0.103 0.000 0.907 395 L CB 0.729 42.715 42.059 -0.121 0.000 1.153 395 L HN 0.189 nan 8.230 nan 0.000 0.490 396 A N 4.192 126.853 122.820 -0.266 0.000 1.988 396 A HA 0.326 4.655 4.320 0.015 0.000 0.201 396 A C -0.301 176.832 177.584 -0.752 0.000 1.410 396 A CA 0.293 52.094 52.037 -0.393 0.000 0.832 396 A CB 0.071 18.968 19.000 -0.171 0.000 0.981 396 A HN 0.635 nan 8.150 nan 0.000 0.492 397 Y N -1.680 118.529 120.300 -0.152 0.000 2.534 397 Y HA 0.572 5.131 4.550 0.015 0.000 0.345 397 Y C -0.774 175.037 175.900 -0.148 0.000 1.031 397 Y CA -1.020 57.010 58.100 -0.117 0.000 1.022 397 Y CB 2.245 40.654 38.460 -0.085 0.000 1.292 397 Y HN -0.088 nan 8.280 nan 0.000 0.459 398 V N 4.193 124.133 119.914 0.045 0.000 2.407 398 V HA 0.417 4.546 4.120 0.015 0.000 0.291 398 V C -0.691 175.427 176.094 0.040 0.000 1.018 398 V CA -0.695 61.609 62.300 0.007 0.000 0.842 398 V CB 1.368 33.179 31.823 -0.020 0.000 0.996 398 V HN 0.508 nan 8.190 nan 0.000 0.426 399 I N 6.047 126.636 120.570 0.031 0.000 2.304 399 I HA 0.417 4.596 4.170 0.015 0.000 0.291 399 I C 0.459 176.590 176.117 0.024 0.000 1.018 399 I CA 0.344 61.660 61.300 0.027 0.000 1.260 399 I CB 0.662 38.673 38.000 0.018 0.000 1.390 399 I HN 0.570 nan 8.210 nan 0.000 0.475 400 K N 0.000 120.413 120.400 0.021 0.000 2.780 400 K HA 0.000 4.329 4.320 0.015 0.000 0.191 400 K CA 0.000 56.298 56.287 0.018 0.000 0.838 400 K CB 0.000 32.510 32.500 0.017 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543